Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32465.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32466. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ Thiamin_3668 ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -1.5817 -2.817 1.6023 O 2.5251 -4.8171 -0.0613 N -0.7223 3.9377 0.6464 N -0.7807 -0.3277 1.5344 N -0.8163 3.4443 -1.5605 N -0.8773 1.2619 -2.3765 C 1.5052 -3.8255 -0.0237 C 1.0934 -3.5315 1.4363 C -0.8832 1.1067 1.4158 C -0.8805 3.0654 -4.008 C 1.7166 -0.4343 1.4418 C -0.8588 2.594 -2.6178 C -0.7958 3.0066 -0.2749 C 0.1064 -2.4318 1.5308 C 0.3674 -1.052 1.5126 C -0.8414 1.6198 0.0144 C -1.8737 -1.1163 1.5839 C -0.8694 0.7672 -1.1171 H 2.7264 -4.9397 -1.0129 H -0.8079 4.8391 0.4134 H -0.5742 3.7072 1.541 H 0.6494 -4.1928 -0.5951 H 1.8886 -2.9287 -0.5156 H 0.684 -4.4459 1.8725 H 1.9744 -3.2966 2.036 H -1.8105 1.4699 1.8704 H -0.0922 1.5762 2.0057 H 0.0043 2.699 -4.5308 H -1.7709 2.6856 -4.5115 H -0.8903 4.1548 -4.0624 H 1.7834 0.2108 0.5647 H 1.8904 0.1681 2.3346 H 2.537 -1.1458 1.3701 H -2.8333 -0.762 1.579 H -0.8916 -0.2497 -1.038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.733 estimate D2E/DX2 ! ! R2 R(1,17) 1.7257 estimate D2E/DX2 ! ! R3 R(2,7) 1.423 estimate D2E/DX2 ! ! R4 R(2,19) 0.9804 estimate D2E/DX2 ! ! R5 R(3,13) 1.3119 estimate D2E/DX2 ! ! R6 R(3,20) 0.935 estimate D2E/DX2 ! ! R7 R(3,21) 0.9356 estimate D2E/DX2 ! ! R8 R(4,9) 1.4429 estimate D2E/DX2 ! ! R9 R(4,15) 1.3577 estimate D2E/DX2 ! ! R10 R(4,17) 1.3487 estimate D2E/DX2 ! ! R11 R(5,12) 1.3575 estimate D2E/DX2 ! ! R12 R(5,13) 1.3582 estimate D2E/DX2 ! ! R13 R(6,12) 1.3539 estimate D2E/DX2 ! ! R14 R(6,18) 1.3531 estimate D2E/DX2 ! ! R15 R(7,8) 1.5452 estimate D2E/DX2 ! ! R16 R(7,22) 1.0926 estimate D2E/DX2 ! ! R17 R(7,23) 1.0923 estimate D2E/DX2 ! ! R18 R(8,14) 1.4807 estimate D2E/DX2 ! ! R19 R(8,24) 1.0927 estimate D2E/DX2 ! ! R20 R(8,25) 1.0913 estimate D2E/DX2 ! ! R21 R(9,16) 1.493 estimate D2E/DX2 ! ! R22 R(9,26) 1.0947 estimate D2E/DX2 ! ! R23 R(9,27) 1.0927 estimate D2E/DX2 ! ! R24 R(10,12) 1.4681 estimate D2E/DX2 ! ! R25 R(10,28) 1.0911 estimate D2E/DX2 ! ! R26 R(10,29) 1.0911 estimate D2E/DX2 ! ! R27 R(10,30) 1.0908 estimate D2E/DX2 ! ! R28 R(11,15) 1.4856 estimate D2E/DX2 ! ! R29 R(11,31) 1.0908 estimate D2E/DX2 ! ! R30 R(11,32) 1.091 estimate D2E/DX2 ! ! R31 R(11,33) 1.0883 estimate D2E/DX2 ! ! R32 R(13,16) 1.4174 estimate D2E/DX2 ! ! R33 R(14,15) 1.4044 estimate D2E/DX2 ! ! R34 R(16,18) 1.417 estimate D2E/DX2 ! ! R35 R(17,34) 1.0229 estimate D2E/DX2 ! ! R36 R(18,35) 1.0202 estimate D2E/DX2 ! ! A1 A(14,1,17) 86.866 estimate D2E/DX2 ! ! A2 A(7,2,19) 105.0679 estimate D2E/DX2 ! ! A3 A(13,3,20) 120.2725 estimate D2E/DX2 ! ! A4 A(13,3,21) 120.3637 estimate D2E/DX2 ! ! A5 A(20,3,21) 119.3602 estimate D2E/DX2 ! ! A6 A(9,4,15) 126.0924 estimate D2E/DX2 ! ! A7 A(9,4,17) 121.7827 estimate D2E/DX2 ! ! A8 A(15,4,17) 111.9609 estimate D2E/DX2 ! ! A9 A(12,5,13) 122.4014 estimate D2E/DX2 ! ! A10 A(12,6,18) 121.7033 estimate D2E/DX2 ! ! A11 A(2,7,8) 110.3997 estimate D2E/DX2 ! ! A12 A(2,7,22) 108.2591 estimate D2E/DX2 ! ! A13 A(2,7,23) 107.9772 estimate D2E/DX2 ! ! A14 A(8,7,22) 110.4478 estimate D2E/DX2 ! ! A15 A(8,7,23) 111.2736 estimate D2E/DX2 ! ! A16 A(22,7,23) 108.3852 estimate D2E/DX2 ! ! A17 A(7,8,14) 112.2879 estimate D2E/DX2 ! ! A18 A(7,8,24) 108.5308 estimate D2E/DX2 ! ! A19 A(7,8,25) 110.1838 estimate D2E/DX2 ! ! A20 A(14,8,24) 110.26 estimate D2E/DX2 ! ! A21 A(14,8,25) 110.0711 estimate D2E/DX2 ! ! A22 A(24,8,25) 105.2611 estimate D2E/DX2 ! ! A23 A(4,9,16) 114.6332 estimate D2E/DX2 ! ! A24 A(4,9,26) 110.8451 estimate D2E/DX2 ! ! A25 A(4,9,27) 109.3488 estimate D2E/DX2 ! ! A26 A(16,9,26) 107.4266 estimate D2E/DX2 ! ! A27 A(16,9,27) 109.8035 estimate D2E/DX2 ! ! A28 A(26,9,27) 104.2666 estimate D2E/DX2 ! ! A29 A(12,10,28) 109.5068 estimate D2E/DX2 ! ! A30 A(12,10,29) 109.7097 estimate D2E/DX2 ! ! A31 A(12,10,30) 111.5947 estimate D2E/DX2 ! ! A32 A(28,10,29) 108.8904 estimate D2E/DX2 ! ! A33 A(28,10,30) 108.5888 estimate D2E/DX2 ! ! A34 A(29,10,30) 108.4989 estimate D2E/DX2 ! ! A35 A(15,11,31) 109.8668 estimate D2E/DX2 ! ! A36 A(15,11,32) 109.5895 estimate D2E/DX2 ! ! A37 A(15,11,33) 114.5781 estimate D2E/DX2 ! ! A38 A(31,11,32) 108.7666 estimate D2E/DX2 ! ! A39 A(31,11,33) 106.7076 estimate D2E/DX2 ! ! A40 A(32,11,33) 107.1465 estimate D2E/DX2 ! ! A41 A(5,12,6) 118.5492 estimate D2E/DX2 ! ! A42 A(5,12,10) 122.4715 estimate D2E/DX2 ! ! A43 A(6,12,10) 118.9789 estimate D2E/DX2 ! ! A44 A(3,13,5) 115.902 estimate D2E/DX2 ! ! A45 A(3,13,16) 123.5643 estimate D2E/DX2 ! ! A46 A(5,13,16) 120.5316 estimate D2E/DX2 ! ! A47 A(1,14,8) 119.1352 estimate D2E/DX2 ! ! A48 A(1,14,15) 113.5754 estimate D2E/DX2 ! ! A49 A(8,14,15) 127.2277 estimate D2E/DX2 ! ! A50 A(4,15,11) 123.1589 estimate D2E/DX2 ! ! A51 A(4,15,14) 111.5175 estimate D2E/DX2 ! ! A52 A(11,15,14) 125.3048 estimate D2E/DX2 ! ! A53 A(9,16,13) 121.9212 estimate D2E/DX2 ! ! A54 A(9,16,18) 122.8326 estimate D2E/DX2 ! ! A55 A(13,16,18) 115.2361 estimate D2E/DX2 ! ! A56 A(1,17,4) 116.0726 estimate D2E/DX2 ! ! A57 A(1,17,34) 120.0084 estimate D2E/DX2 ! ! A58 A(4,17,34) 123.886 estimate D2E/DX2 ! ! A59 A(6,18,16) 121.5566 estimate D2E/DX2 ! ! A60 A(6,18,35) 115.8779 estimate D2E/DX2 ! ! A61 A(16,18,35) 122.5641 estimate D2E/DX2 ! ! D1 D(17,1,14,8) -176.6448 estimate D2E/DX2 ! ! D2 D(17,1,14,15) 0.7044 estimate D2E/DX2 ! ! D3 D(14,1,17,4) -0.2921 estimate D2E/DX2 ! ! D4 D(14,1,17,34) 177.7011 estimate D2E/DX2 ! ! D5 D(19,2,7,8) -179.8442 estimate D2E/DX2 ! ! D6 D(19,2,7,22) 59.1458 estimate D2E/DX2 ! ! D7 D(19,2,7,23) -57.9982 estimate D2E/DX2 ! ! D8 D(20,3,13,5) 8.5844 estimate D2E/DX2 ! ! D9 D(20,3,13,16) -171.9315 estimate D2E/DX2 ! ! D10 D(21,3,13,5) -170.7242 estimate D2E/DX2 ! ! D11 D(21,3,13,16) 8.7599 estimate D2E/DX2 ! ! D12 D(15,4,9,16) 82.1017 estimate D2E/DX2 ! ! D13 D(15,4,9,26) -156.086 estimate D2E/DX2 ! ! D14 D(15,4,9,27) -41.6808 estimate D2E/DX2 ! ! D15 D(17,4,9,16) -92.8605 estimate D2E/DX2 ! ! D16 D(17,4,9,26) 28.9518 estimate D2E/DX2 ! ! D17 D(17,4,9,27) 143.3569 estimate D2E/DX2 ! ! D18 D(9,4,15,11) 3.8514 estimate D2E/DX2 ! ! D19 D(9,4,15,14) -174.6477 estimate D2E/DX2 ! ! D20 D(17,4,15,11) 179.235 estimate D2E/DX2 ! ! D21 D(17,4,15,14) 0.7359 estimate D2E/DX2 ! ! D22 D(9,4,17,1) 175.4071 estimate D2E/DX2 ! ! D23 D(9,4,17,34) -2.4994 estimate D2E/DX2 ! ! D24 D(15,4,17,1) -0.2049 estimate D2E/DX2 ! ! D25 D(15,4,17,34) -178.1115 estimate D2E/DX2 ! ! D26 D(13,5,12,6) -0.199 estimate D2E/DX2 ! ! D27 D(13,5,12,10) -179.9765 estimate D2E/DX2 ! ! D28 D(12,5,13,3) 178.4257 estimate D2E/DX2 ! ! D29 D(12,5,13,16) -1.0752 estimate D2E/DX2 ! ! D30 D(18,6,12,5) 0.7397 estimate D2E/DX2 ! ! D31 D(18,6,12,10) -179.4749 estimate D2E/DX2 ! ! D32 D(12,6,18,16) 0.0037 estimate D2E/DX2 ! ! D33 D(12,6,18,35) 179.5787 estimate D2E/DX2 ! ! D34 D(2,7,8,14) 175.6791 estimate D2E/DX2 ! ! D35 D(2,7,8,24) -62.1739 estimate D2E/DX2 ! ! D36 D(2,7,8,25) 52.5972 estimate D2E/DX2 ! ! D37 D(22,7,8,14) -64.6237 estimate D2E/DX2 ! ! D38 D(22,7,8,24) 57.5233 estimate D2E/DX2 ! ! D39 D(22,7,8,25) 172.2943 estimate D2E/DX2 ! ! D40 D(23,7,8,14) 55.8004 estimate D2E/DX2 ! ! D41 D(23,7,8,24) 177.9475 estimate D2E/DX2 ! ! D42 D(23,7,8,25) -67.2815 estimate D2E/DX2 ! ! D43 D(7,8,14,1) 95.0857 estimate D2E/DX2 ! ! D44 D(7,8,14,15) -81.8627 estimate D2E/DX2 ! ! D45 D(24,8,14,1) -26.0738 estimate D2E/DX2 ! ! D46 D(24,8,14,15) 156.9778 estimate D2E/DX2 ! ! D47 D(25,8,14,1) -141.7691 estimate D2E/DX2 ! ! D48 D(25,8,14,15) 41.2825 estimate D2E/DX2 ! ! D49 D(4,9,16,13) -173.6047 estimate D2E/DX2 ! ! D50 D(4,9,16,18) 7.6065 estimate D2E/DX2 ! ! D51 D(26,9,16,13) 62.7374 estimate D2E/DX2 ! ! D52 D(26,9,16,18) -116.0514 estimate D2E/DX2 ! ! D53 D(27,9,16,13) -50.065 estimate D2E/DX2 ! ! D54 D(27,9,16,18) 131.1462 estimate D2E/DX2 ! ! D55 D(28,10,12,5) 118.4545 estimate D2E/DX2 ! ! D56 D(28,10,12,6) -61.322 estimate D2E/DX2 ! ! D57 D(29,10,12,5) -122.0893 estimate D2E/DX2 ! ! D58 D(29,10,12,6) 58.1341 estimate D2E/DX2 ! ! D59 D(30,10,12,5) -1.8061 estimate D2E/DX2 ! ! D60 D(30,10,12,6) 178.4173 estimate D2E/DX2 ! ! D61 D(31,11,15,4) -56.3147 estimate D2E/DX2 ! ! D62 D(31,11,15,14) 121.9742 estimate D2E/DX2 ! ! D63 D(32,11,15,4) 63.1364 estimate D2E/DX2 ! ! D64 D(32,11,15,14) -118.5746 estimate D2E/DX2 ! ! D65 D(33,11,15,4) -176.4076 estimate D2E/DX2 ! ! D66 D(33,11,15,14) 1.8813 estimate D2E/DX2 ! ! D67 D(3,13,16,9) 3.3736 estimate D2E/DX2 ! ! D68 D(3,13,16,18) -177.7514 estimate D2E/DX2 ! ! D69 D(5,13,16,9) -177.1652 estimate D2E/DX2 ! ! D70 D(5,13,16,18) 1.7097 estimate D2E/DX2 ! ! D71 D(1,14,15,4) -0.9741 estimate D2E/DX2 ! ! D72 D(1,14,15,11) -179.4344 estimate D2E/DX2 ! ! D73 D(8,14,15,4) 176.1178 estimate D2E/DX2 ! ! D74 D(8,14,15,11) -2.3425 estimate D2E/DX2 ! ! D75 D(9,16,18,6) 177.6617 estimate D2E/DX2 ! ! D76 D(9,16,18,35) -1.8846 estimate D2E/DX2 ! ! D77 D(13,16,18,6) -1.2019 estimate D2E/DX2 ! ! D78 D(13,16,18,35) 179.2518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 185 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.861458 0.000000 3 N 6.875921 9.364452 0.000000 4 N 2.615880 5.799076 4.357246 0.000000 5 N 7.056417 9.036774 2.263335 4.879309 0.000000 6 N 5.741468 7.341030 4.040032 4.222712 2.330761 7 C 3.631790 1.422983 8.104200 4.459554 7.784671 8 C 2.773847 2.438306 7.727202 3.712978 7.828764 9 C 3.989750 6.992120 2.938099 1.442940 3.785130 10 C 8.159030 9.450310 4.738077 6.499330 2.477487 11 C 4.072076 4.703394 5.069051 2.501289 5.520229 12 C 6.900054 8.538786 3.532586 5.077716 1.357461 13 C 6.168941 8.502016 1.311923 3.793593 1.358223 14 C 1.732967 3.751606 6.483783 2.283461 6.703437 15 C 2.631019 4.616147 5.180237 1.357652 5.573312 16 C 4.770185 7.264484 2.405467 2.471202 2.410340 17 C 1.725683 5.979301 5.267594 1.348699 5.639541 18 C 4.555107 6.619800 3.630928 2.870039 2.714091 19 H 5.468533 0.980355 9.667215 6.329220 9.118226 20 H 7.786406 10.226262 0.934954 5.287079 2.416985 21 H 6.601818 9.210685 0.935614 4.040186 3.122024 22 H 3.420409 2.047668 8.338340 4.638853 7.836171 23 H 4.067058 2.043912 7.437371 4.253571 7.001673 24 H 2.803519 2.695741 8.588699 4.383974 8.734509 25 H 3.614410 2.648369 7.844634 4.081243 8.134037 26 H 4.301365 7.877516 2.961822 2.098750 4.081392 27 H 4.656345 7.210897 2.796677 2.078699 4.090465 28 H 8.399796 9.100693 5.372683 6.823766 3.170416 29 H 8.227573 9.723703 5.410291 6.827399 3.193006 30 H 9.009598 10.400421 4.716795 7.171401 2.601882 31 H 4.644145 5.120720 4.491658 2.793727 4.661592 32 H 4.637086 5.567351 4.887341 2.832122 5.764678 33 H 4.450901 3.940494 6.081838 3.421025 6.395471 34 H 2.406257 6.917143 5.235766 2.098517 5.622963 35 H 3.746792 5.786962 4.516656 2.575971 3.731529 6 7 8 9 10 6 N 0.000000 7 C 6.090453 0.000000 8 C 6.434111 1.545191 0.000000 9 C 3.795479 5.665970 5.041852 0.000000 10 C 2.431957 8.309676 8.778142 5.766638 0.000000 11 C 4.917807 3.700354 3.159281 3.022303 6.978048 12 C 1.353905 7.316272 7.600563 4.299138 1.468109 13 C 2.732644 7.213549 7.017409 2.544745 3.734524 14 C 5.466084 2.513068 1.480689 3.676073 7.865843 15 C 4.693454 3.368547 2.584728 2.496669 6.999090 16 C 2.417806 5.929526 5.683409 1.492964 4.274458 17 C 4.725824 4.619644 3.828663 2.439483 7.052830 18 C 1.353100 5.284614 5.371337 2.555589 3.693122 19 H 7.301089 1.926470 3.263173 7.448943 9.276960 20 H 4.537038 8.978685 8.644548 3.865396 4.764458 21 H 4.627977 7.969552 7.429040 2.621785 5.594384 22 H 5.937841 1.092612 2.181981 5.871736 8.165167 23 H 5.354837 1.092342 2.192173 5.262854 7.469539 24 H 7.284960 2.157508 1.092706 5.787578 9.666828 25 H 6.955737 2.177670 1.091320 5.285790 9.227970 26 H 4.353193 6.528610 5.799576 1.094742 6.161664 27 H 4.463053 5.987363 5.274321 1.092746 6.245296 28 H 2.735596 8.070672 8.695490 6.219737 1.091073 29 H 2.717290 8.559650 9.068234 6.197888 1.091134 30 H 3.348328 9.259304 9.656603 6.269102 1.090801 31 H 4.103022 4.088438 3.903921 2.939007 6.012877 32 H 5.572345 4.653901 3.889626 3.068879 7.503386 33 H 5.611727 3.191877 2.789252 4.095560 7.637897 34 H 4.854697 5.547636 4.807231 2.705839 7.048190 35 H 2.019089 4.422646 4.564274 2.803752 4.450945 11 12 13 14 15 11 C 0.000000 12 C 5.681869 0.000000 13 C 4.593365 2.379787 0.000000 14 C 2.567230 6.587956 5.800923 0.000000 15 C 1.485566 5.644208 4.584804 1.404386 0.000000 16 C 3.577731 2.806750 1.417388 4.428686 3.293071 17 C 3.657263 5.696546 4.649227 2.377847 2.243156 18 C 3.831314 2.364194 2.393665 4.265813 3.428481 19 H 5.229137 8.496234 8.723200 4.429940 5.201658 20 H 5.936283 3.772431 1.957539 7.412861 6.106933 21 H 4.733881 4.314606 1.958938 6.176621 4.851536 22 H 4.406155 7.240624 7.349999 2.813436 3.792960 23 H 3.175379 6.516722 6.518568 2.758786 3.154306 24 H 4.164697 8.491361 7.895625 2.122965 3.427582 25 H 2.934671 8.023967 7.262548 2.119559 2.809738 26 H 4.031143 4.723693 2.827256 4.360401 3.351306 27 H 2.762580 4.795867 2.782487 4.040920 2.713266 28 H 6.958555 2.101318 4.341366 7.942199 7.122115 29 H 7.572200 2.103905 4.359202 8.137655 7.404847 30 H 7.625745 2.126960 3.958844 8.698310 7.731313 31 H 1.090835 4.773800 3.895343 3.275517 2.120904 32 H 1.090956 6.161928 4.699175 3.253956 2.117512 33 H 1.088315 6.435908 5.572792 2.754530 2.176297 34 H 4.563749 5.724903 4.668051 3.381182 3.214497 35 H 3.603636 3.253225 3.345891 3.515153 2.955389 16 17 18 19 20 16 C 0.000000 17 C 3.318918 0.000000 18 C 1.417040 3.442614 0.000000 19 H 7.537346 6.520941 6.746061 0.000000 20 H 3.244105 6.162207 4.350469 10.495263 0.000000 21 H 2.599835 4.995667 3.974448 9.601315 1.614712 22 H 6.031608 4.536400 5.213524 2.246407 9.204130 23 H 5.331290 4.674141 4.650596 2.234578 8.274834 24 H 6.524730 4.208486 6.207026 3.569421 9.516615 25 H 6.015529 4.445894 5.877390 3.544160 8.750065 26 H 2.099133 2.602788 3.210080 8.365396 3.805202 27 H 2.128022 3.255951 3.318192 7.714493 3.700562 28 H 4.747497 7.448017 4.018526 8.839411 5.448377 29 H 4.741695 7.184630 4.001864 9.518987 5.460730 30 H 4.800928 7.786673 4.488994 10.251336 4.528558 31 H 3.029470 4.021734 3.189887 5.468612 5.306495 32 H 3.866975 4.047429 4.459781 6.163949 5.726262 33 H 4.571658 4.415977 4.631338 4.484221 6.922619 34 H 3.476868 1.022929 3.669375 7.421684 6.069035 35 H 2.145949 2.930849 1.020213 5.923399 5.292396 21 22 23 24 25 21 H 0.000000 22 H 8.274667 0.000000 23 H 7.370899 1.771972 0.000000 24 H 8.256270 2.480787 3.075057 0.000000 25 H 7.469511 3.079202 2.579414 1.735729 0.000000 26 H 2.577296 6.648005 6.222863 6.420220 6.088712 27 H 2.233703 6.371459 5.529435 6.073378 5.293008 28 H 6.182062 7.962587 7.165433 9.618411 9.107765 29 H 6.253680 8.276982 7.802533 9.881310 9.627240 30 H 5.630129 9.169257 8.395120 10.567568 10.045912 31 H 4.328539 4.692844 3.321833 4.960229 3.808288 32 H 4.385121 5.398210 4.208778 4.791444 3.478558 33 H 5.767181 4.087695 2.674887 3.817941 2.320750 34 H 5.007866 5.350355 5.601632 5.101829 5.454083 35 H 4.733819 4.256628 3.896082 5.344307 5.191053 26 27 28 29 30 26 H 0.000000 27 H 1.726893 0.000000 28 H 6.766058 6.632935 0.000000 29 H 6.496779 6.820755 1.775355 0.000000 30 H 6.576745 6.641384 1.771740 1.770790 0.000000 31 H 4.025705 2.731057 5.943102 6.672742 6.641827 32 H 3.950548 2.453900 7.556226 8.161618 8.034157 33 H 5.098327 3.837442 7.484496 8.235948 8.327953 34 H 2.472329 3.628069 7.573648 7.078759 7.731466 35 H 3.501456 3.638277 4.658017 4.631885 5.342903 31 32 33 34 35 31 H 0.000000 32 H 1.773645 0.000000 33 H 1.748412 1.753478 0.000000 34 H 4.825874 4.873331 5.388048 0.000000 35 H 3.152195 4.391869 4.284535 3.298687 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.616907 -1.169976 -1.614117 2 8 0 4.715382 2.520754 0.754150 3 7 0 -3.625944 -1.710245 1.216645 4 7 0 0.531288 -1.412398 -0.053908 5 7 0 -4.028865 0.296421 0.250398 6 7 0 -2.384143 1.540686 -0.835483 7 6 0 3.608408 1.803813 0.219842 8 6 0 3.797804 0.284898 0.431133 9 6 0 -0.826773 -1.720609 0.323919 10 6 0 -4.618160 2.495532 -0.726630 11 6 0 1.152770 -0.252318 2.073160 12 6 0 -3.668922 1.416442 -0.426872 13 6 0 -3.149360 -0.700842 0.527358 14 6 0 2.622232 -0.495422 -0.017833 15 6 0 1.432413 -0.723798 0.692431 16 6 0 -1.803479 -0.615726 0.091069 17 6 0 1.014210 -1.713540 -1.276646 18 6 0 -1.465979 0.575536 -0.598128 19 1 0 4.514776 3.464763 0.581819 20 1 0 -4.543422 -1.775015 1.384507 21 1 0 -3.050564 -2.366829 1.553110 22 1 0 3.533117 2.034543 -0.845473 23 1 0 2.703401 2.163022 0.714960 24 1 0 4.691973 -0.032299 -0.110950 25 1 0 4.008473 0.074154 1.480983 26 1 0 -1.191496 -2.599954 -0.216629 27 1 0 -0.851056 -2.020967 1.374294 28 1 0 -4.285612 3.417114 -0.246486 29 1 0 -4.664558 2.655833 -1.804927 30 1 0 -5.620968 2.259091 -0.368413 31 1 0 0.259085 0.373165 2.077425 32 1 0 0.983790 -1.110300 2.725461 33 1 0 1.950194 0.338333 2.520011 34 1 0 0.478309 -2.204523 -1.996459 35 1 0 -0.526343 0.758401 -0.950946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6225192 0.1951337 0.1750224 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.6893447530 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.66184281 A.U. after 18 cycles Convg = 0.8689D-08 -V/T = 2.0069 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.11329 -19.25301 -14.61345 -14.46500 -14.42472 Alpha occ. eigenvalues -- -14.41888 -10.44709 -10.41804 -10.40518 -10.40422 Alpha occ. eigenvalues -- -10.38851 -10.36191 -10.35961 -10.34541 -10.34539 Alpha occ. eigenvalues -- -10.33915 -10.32906 -10.26705 -8.17317 -6.13680 Alpha occ. eigenvalues -- -6.13327 -6.13095 -1.20818 -1.12596 -1.10408 Alpha occ. eigenvalues -- -1.05029 -1.03278 -0.97197 -0.95990 -0.94395 Alpha occ. eigenvalues -- -0.90234 -0.87707 -0.85813 -0.82070 -0.79281 Alpha occ. eigenvalues -- -0.77505 -0.75839 -0.73684 -0.73168 -0.69526 Alpha occ. eigenvalues -- -0.68662 -0.66813 -0.64424 -0.63164 -0.62296 Alpha occ. eigenvalues -- -0.61464 -0.60063 -0.58908 -0.58440 -0.57962 Alpha occ. eigenvalues -- -0.56478 -0.56273 -0.55415 -0.54897 -0.53939 Alpha occ. eigenvalues -- -0.53608 -0.53463 -0.50742 -0.50190 -0.50069 Alpha occ. eigenvalues -- -0.47665 -0.47489 -0.45120 -0.44990 -0.40878 Alpha occ. eigenvalues -- -0.39209 -0.38390 -0.37687 -0.34149 -0.33070 Alpha virt. eigenvalues -- -0.22954 -0.16607 -0.15203 -0.13440 -0.11390 Alpha virt. eigenvalues -- -0.07551 -0.05451 -0.05279 -0.03696 -0.03381 Alpha virt. eigenvalues -- -0.01883 -0.00983 0.00144 0.00635 0.02310 Alpha virt. eigenvalues -- 0.02982 0.03345 0.03528 0.04080 0.04879 Alpha virt. eigenvalues -- 0.05373 0.06354 0.07022 0.07292 0.08331 Alpha virt. eigenvalues -- 0.09414 0.09472 0.10410 0.11102 0.11673 Alpha virt. eigenvalues -- 0.12055 0.13099 0.14493 0.16380 0.17287 Alpha virt. eigenvalues -- 0.19497 0.21116 0.22537 0.23820 0.24929 Alpha virt. eigenvalues -- 0.25117 0.25601 0.26539 0.29247 0.30504 Alpha virt. eigenvalues -- 0.32915 0.34759 0.35324 0.36121 0.38329 Alpha virt. eigenvalues -- 0.40040 0.41253 0.41968 0.42693 0.43537 Alpha virt. eigenvalues -- 0.44928 0.46228 0.47520 0.47970 0.48715 Alpha virt. eigenvalues -- 0.48954 0.50339 0.50752 0.51562 0.51744 Alpha virt. eigenvalues -- 0.52894 0.53577 0.54224 0.56117 0.56605 Alpha virt. eigenvalues -- 0.57340 0.57951 0.58690 0.60505 0.61528 Alpha virt. eigenvalues -- 0.62368 0.64096 0.64809 0.66291 0.67155 Alpha virt. eigenvalues -- 0.67429 0.68687 0.69384 0.70491 0.72426 Alpha virt. eigenvalues -- 0.72816 0.73492 0.73882 0.74741 0.76052 Alpha virt. eigenvalues -- 0.77289 0.77629 0.78607 0.78797 0.79552 Alpha virt. eigenvalues -- 0.80302 0.81333 0.81895 0.81999 0.82897 Alpha virt. eigenvalues -- 0.83592 0.83865 0.85243 0.85331 0.86818 Alpha virt. eigenvalues -- 0.87266 0.87639 0.88124 0.89523 0.89816 Alpha virt. eigenvalues -- 0.90174 0.91591 0.93721 0.94471 0.98452 Alpha virt. eigenvalues -- 0.99367 1.02933 1.04794 1.07330 1.10364 Alpha virt. eigenvalues -- 1.11899 1.13489 1.16188 1.17193 1.19549 Alpha virt. eigenvalues -- 1.21255 1.22199 1.22755 1.27305 1.27856 Alpha virt. eigenvalues -- 1.27995 1.28491 1.32931 1.34151 1.35142 Alpha virt. eigenvalues -- 1.37948 1.39954 1.42865 1.43746 1.46294 Alpha virt. eigenvalues -- 1.48299 1.49532 1.50251 1.52817 1.53567 Alpha virt. eigenvalues -- 1.54157 1.55847 1.57008 1.63383 1.64173 Alpha virt. eigenvalues -- 1.64674 1.67629 1.68672 1.70011 1.71263 Alpha virt. eigenvalues -- 1.73546 1.74167 1.75141 1.77127 1.78932 Alpha virt. eigenvalues -- 1.79969 1.81410 1.82116 1.82982 1.85137 Alpha virt. eigenvalues -- 1.85456 1.89857 1.91053 1.92237 1.92776 Alpha virt. eigenvalues -- 1.93741 1.98203 2.00062 2.00305 2.03498 Alpha virt. eigenvalues -- 2.05390 2.07248 2.07728 2.09277 2.11385 Alpha virt. eigenvalues -- 2.12279 2.12977 2.14016 2.15235 2.18221 Alpha virt. eigenvalues -- 2.18559 2.20702 2.21459 2.22920 2.23673 Alpha virt. eigenvalues -- 2.25870 2.26874 2.28939 2.30368 2.30745 Alpha virt. eigenvalues -- 2.31283 2.32433 2.35984 2.38801 2.39329 Alpha virt. eigenvalues -- 2.41260 2.45252 2.46157 2.49313 2.51938 Alpha virt. eigenvalues -- 2.55821 2.58655 2.59587 2.60443 2.64054 Alpha virt. eigenvalues -- 2.65581 2.73386 2.76948 2.77649 2.79316 Alpha virt. eigenvalues -- 2.84783 2.89267 3.01677 3.14926 3.31382 Alpha virt. eigenvalues -- 3.66168 3.74812 3.78620 3.88599 3.92423 Alpha virt. eigenvalues -- 3.95375 4.00492 4.06198 4.07384 4.10211 Alpha virt. eigenvalues -- 4.15951 4.16522 4.19582 4.22901 4.32954 Alpha virt. eigenvalues -- 4.34229 4.42466 4.53955 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.465988 2 O -0.606150 3 N -0.735450 4 N -0.347532 5 N -0.529133 6 N -0.453365 7 C -0.016756 8 C -0.357610 9 C -0.283385 10 C -0.506504 11 C -0.541174 12 C 0.449332 13 C 0.471687 14 C -0.208246 15 C 0.384374 16 C 0.072511 17 C -0.113382 18 C 0.017593 19 H 0.412986 20 H 0.365586 21 H 0.340306 22 H 0.145747 23 H 0.139638 24 H 0.199013 25 H 0.207443 26 H 0.217424 27 H 0.200627 28 H 0.194863 29 H 0.196184 30 H 0.190003 31 H 0.215081 32 H 0.204953 33 H 0.220046 34 H 0.252954 35 H 0.134349 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.465988 2 O -0.193164 3 N -0.029558 4 N -0.347532 5 N -0.529133 6 N -0.453365 7 C 0.268628 8 C 0.048846 9 C 0.134666 10 C 0.074545 11 C 0.098907 12 C 0.449332 13 C 0.471687 14 C -0.208246 15 C 0.384374 16 C 0.072511 17 C 0.139571 18 C 0.151942 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 6335.7301 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5910 Y= -5.3394 Z= 0.4026 Tot= 5.9485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086661335 RMS 0.014325223 Step number 1 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00859 0.00957 0.01021 0.01124 Eigenvalues --- 0.01188 0.01388 0.01428 0.01431 0.01525 Eigenvalues --- 0.01653 0.01710 0.01839 0.01905 0.01997 Eigenvalues --- 0.02047 0.02165 0.02228 0.02278 0.02316 Eigenvalues --- 0.02857 0.02857 0.04111 0.04820 0.04969 Eigenvalues --- 0.05429 0.05577 0.06544 0.07022 0.07509 Eigenvalues --- 0.07516 0.07724 0.09450 0.10511 0.11555 Eigenvalues --- 0.12886 0.13579 0.13816 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21880 Eigenvalues --- 0.21922 0.22022 0.23315 0.23610 0.24890 Eigenvalues --- 0.24969 0.24983 0.24990 0.24992 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.28064 0.31434 Eigenvalues --- 0.32227 0.33127 0.33940 0.34270 0.34491 Eigenvalues --- 0.34497 0.34502 0.34513 0.34543 0.34661 Eigenvalues --- 0.34682 0.34689 0.34702 0.34716 0.34720 Eigenvalues --- 0.35008 0.35967 0.39185 0.41065 0.42014 Eigenvalues --- 0.42087 0.43028 0.43874 0.44304 0.50231 Eigenvalues --- 0.51311 0.51316 0.51721 0.53410 0.53641 Eigenvalues --- 0.54125 0.61067 0.61229 0.639881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=6.475D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.154D-01. Angle between NR and scaled steps= 34.11 degrees. Angle between quadratic step and forces= 16.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03882316 RMS(Int)= 0.00058246 Iteration 2 RMS(Cart)= 0.00077217 RMS(Int)= 0.00012688 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27483 0.00674 0.00000 0.01161 0.01170 3.28653 R2 3.26107 -0.01886 0.00000 -0.03514 -0.03516 3.22591 R3 2.68905 -0.00063 0.00000 -0.00099 -0.00099 2.68806 R4 1.85260 -0.00980 0.00000 -0.01346 -0.01346 1.83914 R5 2.47918 0.05280 0.00000 0.06173 0.06173 2.54090 R6 1.76681 0.08666 0.00000 0.10470 0.10470 1.87151 R7 1.76805 0.08244 0.00000 0.09979 0.09979 1.86785 R8 2.72676 0.01506 0.00000 0.02479 0.02479 2.75155 R9 2.56559 0.03536 0.00000 0.04794 0.04789 2.61348 R10 2.54867 -0.01833 0.00000 -0.02341 -0.02350 2.52518 R11 2.56523 -0.02092 0.00000 -0.02806 -0.02796 2.53727 R12 2.56667 -0.01941 0.00000 -0.02555 -0.02560 2.54107 R13 2.55851 -0.00852 0.00000 -0.01183 -0.01167 2.54683 R14 2.55699 -0.02832 0.00000 -0.03772 -0.03767 2.51932 R15 2.91999 -0.00667 0.00000 -0.01344 -0.01344 2.90655 R16 2.06474 0.00568 0.00000 0.01014 0.01014 2.07488 R17 2.06423 0.00581 0.00000 0.01036 0.01036 2.07458 R18 2.79810 0.01414 0.00000 0.02524 0.02524 2.82333 R19 2.06491 0.00208 0.00000 0.00371 0.00371 2.06862 R20 2.06230 0.00295 0.00000 0.00524 0.00524 2.06754 R21 2.82129 0.01478 0.00000 0.02703 0.02703 2.84832 R22 2.06876 0.00270 0.00000 0.00483 0.00483 2.07359 R23 2.06499 0.00376 0.00000 0.00670 0.00670 2.07169 R24 2.77432 0.01479 0.00000 0.02572 0.02572 2.80004 R25 2.06183 0.00283 0.00000 0.00503 0.00503 2.06685 R26 2.06194 0.00255 0.00000 0.00454 0.00454 2.06648 R27 2.06132 0.00073 0.00000 0.00130 0.00130 2.06261 R28 2.80731 0.00653 0.00000 0.01177 0.01177 2.81908 R29 2.06138 0.00391 0.00000 0.00695 0.00695 2.06833 R30 2.06161 0.00443 0.00000 0.00787 0.00787 2.06948 R31 2.05662 0.00099 0.00000 0.00175 0.00175 2.05837 R32 2.67847 0.00167 0.00000 0.00326 0.00311 2.68159 R33 2.65391 -0.02620 0.00000 -0.03930 -0.03925 2.61465 R34 2.67782 -0.01691 0.00000 -0.02607 -0.02616 2.65166 R35 1.93306 0.05010 0.00000 0.07659 0.07659 2.00964 R36 1.92792 0.05585 0.00000 0.08481 0.08481 2.01274 A1 1.51610 0.02808 0.00000 0.05803 0.05816 1.57425 A2 1.83378 0.00893 0.00000 0.02378 0.02378 1.85756 A3 2.09915 -0.00587 0.00000 -0.01565 -0.01565 2.08350 A4 2.10074 0.00832 0.00000 0.02214 0.02214 2.12288 A5 2.08323 -0.00245 0.00000 -0.00654 -0.00654 2.07669 A6 2.20073 -0.00957 0.00000 -0.02191 -0.02184 2.17888 A7 2.12551 -0.00536 0.00000 -0.01288 -0.01282 2.11269 A8 1.95409 0.01496 0.00000 0.03491 0.03478 1.98886 A9 2.13631 -0.01930 0.00000 -0.04115 -0.04110 2.09521 A10 2.12412 -0.02547 0.00000 -0.05726 -0.05698 2.06714 A11 1.92684 -0.01926 0.00000 -0.04400 -0.04399 1.88285 A12 1.88948 0.01131 0.00000 0.02982 0.02942 1.91890 A13 1.88456 0.01208 0.00000 0.03206 0.03166 1.91622 A14 1.92768 -0.00087 0.00000 -0.00651 -0.00634 1.92134 A15 1.94209 -0.00134 0.00000 -0.00772 -0.00753 1.93456 A16 1.89168 -0.00097 0.00000 -0.00105 -0.00152 1.89016 A17 1.95979 0.00167 0.00000 0.00368 0.00368 1.96348 A18 1.89422 -0.00095 0.00000 -0.00265 -0.00265 1.89157 A19 1.92307 -0.00294 0.00000 -0.00881 -0.00882 1.91425 A20 1.92440 0.00011 0.00000 0.00127 0.00127 1.92567 A21 1.92110 0.00095 0.00000 0.00324 0.00325 1.92435 A22 1.83715 0.00107 0.00000 0.00310 0.00308 1.84023 A23 2.00073 -0.00498 0.00000 -0.01214 -0.01207 1.98865 A24 1.93461 -0.00717 0.00000 -0.02289 -0.02282 1.91179 A25 1.90850 -0.00399 0.00000 -0.01450 -0.01449 1.89400 A26 1.87495 0.00988 0.00000 0.02921 0.02902 1.90397 A27 1.91643 0.00551 0.00000 0.01606 0.01585 1.93228 A28 1.81980 0.00161 0.00000 0.00684 0.00628 1.82608 A29 1.91125 0.00200 0.00000 0.00508 0.00509 1.91634 A30 1.91480 0.00135 0.00000 0.00340 0.00340 1.91820 A31 1.94769 -0.00264 0.00000 -0.00656 -0.00655 1.94115 A32 1.90050 -0.00324 0.00000 -0.00958 -0.00958 1.89091 A33 1.89523 0.00097 0.00000 0.00299 0.00300 1.89823 A34 1.89366 0.00148 0.00000 0.00446 0.00447 1.89813 A35 1.91754 0.00367 0.00000 0.01004 0.01002 1.92755 A36 1.91270 0.00545 0.00000 0.01462 0.01461 1.92731 A37 1.99977 -0.01099 0.00000 -0.02964 -0.02958 1.97019 A38 1.89834 -0.00334 0.00000 -0.00813 -0.00823 1.89011 A39 1.86240 0.00337 0.00000 0.00876 0.00881 1.87121 A40 1.87006 0.00185 0.00000 0.00440 0.00448 1.87454 A41 2.06907 0.03365 0.00000 0.07094 0.07117 2.14024 A42 2.13753 -0.02185 0.00000 -0.04628 -0.04639 2.09114 A43 2.07657 -0.01179 0.00000 -0.02466 -0.02478 2.05179 A44 2.02287 0.00167 0.00000 0.00287 0.00297 2.02584 A45 2.15660 -0.00068 0.00000 -0.00218 -0.00207 2.15453 A46 2.10367 -0.00098 0.00000 -0.00065 -0.00087 2.10280 A47 2.07930 0.01324 0.00000 0.02851 0.02846 2.10776 A48 1.98227 -0.02061 0.00000 -0.04435 -0.04422 1.93804 A49 2.22054 0.00738 0.00000 0.01588 0.01581 2.23636 A50 2.14953 -0.00752 0.00000 -0.01727 -0.01727 2.13226 A51 1.94635 0.00162 0.00000 0.00570 0.00569 1.95204 A52 2.18698 0.00593 0.00000 0.01167 0.01167 2.19866 A53 2.12793 -0.00430 0.00000 -0.00981 -0.00967 2.11826 A54 2.14383 0.00282 0.00000 0.00549 0.00563 2.14946 A55 2.01125 0.00148 0.00000 0.00430 0.00403 2.01528 A56 2.02585 -0.02404 0.00000 -0.05425 -0.05435 1.97149 A57 2.09454 0.01852 0.00000 0.04445 0.04450 2.13904 A58 2.16222 0.00555 0.00000 0.00989 0.00995 2.17217 A59 2.12156 0.01061 0.00000 0.02382 0.02376 2.14532 A60 2.02245 -0.00516 0.00000 -0.01151 -0.01148 2.01097 A61 2.13915 -0.00546 0.00000 -0.01231 -0.01228 2.12687 D1 -3.08303 -0.00078 0.00000 -0.00358 -0.00361 -3.08665 D2 0.01229 -0.00036 0.00000 -0.00223 -0.00228 0.01002 D3 -0.00510 0.00002 0.00000 0.00066 0.00072 -0.00438 D4 3.10147 0.00071 0.00000 0.00365 0.00366 3.10513 D5 -3.13887 -0.00017 0.00000 -0.00086 -0.00084 -3.13971 D6 1.03229 0.00547 0.00000 0.01507 0.01573 1.04802 D7 -1.01226 -0.00590 0.00000 -0.01683 -0.01750 -1.02976 D8 0.14983 -0.00313 0.00000 -0.01290 -0.01290 0.13692 D9 -3.00077 -0.00190 0.00000 -0.00771 -0.00771 -3.00848 D10 -2.97970 -0.00210 0.00000 -0.00865 -0.00866 -2.98836 D11 0.15289 -0.00086 0.00000 -0.00347 -0.00346 0.14943 D12 1.43295 -0.00078 0.00000 -0.00288 -0.00291 1.43004 D13 -2.72421 0.00307 0.00000 0.00908 0.00904 -2.71518 D14 -0.72747 -0.00129 0.00000 -0.00382 -0.00383 -0.73129 D15 -1.62072 -0.00189 0.00000 -0.00640 -0.00638 -1.62710 D16 0.50530 0.00197 0.00000 0.00556 0.00556 0.51087 D17 2.50205 -0.00239 0.00000 -0.00734 -0.00730 2.49475 D18 0.06722 0.00033 0.00000 0.00061 0.00053 0.06775 D19 -3.04818 -0.00079 0.00000 -0.00395 -0.00399 -3.05216 D20 3.12824 0.00058 0.00000 0.00206 0.00195 3.13019 D21 0.01284 -0.00054 0.00000 -0.00250 -0.00257 0.01027 D22 3.06143 0.00038 0.00000 0.00192 0.00187 3.06330 D23 -0.04362 -0.00059 0.00000 -0.00189 -0.00188 -0.04550 D24 -0.00358 0.00042 0.00000 0.00116 0.00111 -0.00247 D25 -3.10863 -0.00055 0.00000 -0.00265 -0.00264 -3.11127 D26 -0.00347 -0.00032 0.00000 -0.00127 -0.00130 -0.00478 D27 -3.14118 -0.00008 0.00000 -0.00042 -0.00041 -3.14159 D28 3.11412 0.00134 0.00000 0.00567 0.00566 3.11978 D29 -0.01877 0.00015 0.00000 0.00066 0.00064 -0.01813 D30 0.01291 0.00039 0.00000 0.00143 0.00147 0.01438 D31 -3.13243 0.00014 0.00000 0.00055 0.00053 -3.13189 D32 0.00006 -0.00017 0.00000 -0.00088 -0.00085 -0.00079 D33 3.13424 -0.00003 0.00000 -0.00030 -0.00028 3.13396 D34 3.06618 0.00020 0.00000 0.00064 0.00065 3.06683 D35 -1.08514 0.00077 0.00000 0.00281 0.00281 -1.08233 D36 0.91799 -0.00007 0.00000 0.00029 0.00030 0.91830 D37 -1.12790 0.00136 0.00000 0.00537 0.00545 -1.12244 D38 1.00397 0.00193 0.00000 0.00754 0.00762 1.01159 D39 3.00710 0.00109 0.00000 0.00501 0.00511 3.01221 D40 0.97390 -0.00133 0.00000 -0.00543 -0.00552 0.96838 D41 3.10577 -0.00076 0.00000 -0.00326 -0.00335 3.10241 D42 -1.17428 -0.00160 0.00000 -0.00578 -0.00586 -1.18015 D43 1.65956 0.00017 0.00000 0.00067 0.00070 1.66026 D44 -1.42877 0.00047 0.00000 0.00079 0.00076 -1.42802 D45 -0.45507 0.00018 0.00000 0.00065 0.00069 -0.45438 D46 2.73978 0.00047 0.00000 0.00078 0.00074 2.74052 D47 -2.47434 -0.00175 0.00000 -0.00576 -0.00572 -2.48006 D48 0.72052 -0.00145 0.00000 -0.00563 -0.00567 0.71485 D49 -3.02997 -0.00053 0.00000 -0.00158 -0.00161 -3.03158 D50 0.13276 -0.00035 0.00000 -0.00080 -0.00082 0.13194 D51 1.09498 0.00464 0.00000 0.01414 0.01438 1.10935 D52 -2.02548 0.00482 0.00000 0.01491 0.01516 -2.01031 D53 -0.87380 -0.00513 0.00000 -0.01704 -0.01727 -0.89107 D54 2.28893 -0.00494 0.00000 -0.01626 -0.01648 2.27245 D55 2.06742 0.00087 0.00000 0.00290 0.00290 2.07033 D56 -1.07027 0.00101 0.00000 0.00356 0.00355 -1.06673 D57 -2.13086 -0.00105 0.00000 -0.00366 -0.00365 -2.13451 D58 1.01463 -0.00091 0.00000 -0.00300 -0.00300 1.01163 D59 -0.03152 0.00001 0.00000 -0.00002 -0.00002 -0.03154 D60 3.11397 0.00015 0.00000 0.00063 0.00062 3.11459 D61 -0.98288 -0.00121 0.00000 -0.00464 -0.00469 -0.98756 D62 2.12885 -0.00004 0.00000 0.00038 0.00032 2.12917 D63 1.10194 0.00029 0.00000 0.00054 0.00061 1.10255 D64 -2.06952 0.00146 0.00000 0.00555 0.00561 -2.06390 D65 -3.07889 -0.00078 0.00000 -0.00316 -0.00316 -3.08206 D66 0.03284 0.00040 0.00000 0.00186 0.00184 0.03468 D67 0.05888 -0.00121 0.00000 -0.00506 -0.00506 0.05382 D68 -3.10235 -0.00136 0.00000 -0.00576 -0.00576 -3.10811 D69 -3.09212 0.00010 0.00000 0.00037 0.00037 -3.09175 D70 0.02984 -0.00005 0.00000 -0.00032 -0.00033 0.02951 D71 -0.01700 0.00093 0.00000 0.00383 0.00378 -0.01322 D72 -3.13172 0.00003 0.00000 -0.00032 -0.00043 -3.13215 D73 3.07384 0.00149 0.00000 0.00550 0.00545 3.07929 D74 -0.04088 0.00058 0.00000 0.00135 0.00125 -0.03964 D75 3.10078 -0.00005 0.00000 -0.00022 -0.00021 3.10057 D76 -0.03289 -0.00020 0.00000 -0.00085 -0.00084 -0.03374 D77 -0.02098 0.00019 0.00000 0.00067 0.00069 -0.02029 D78 3.12853 0.00004 0.00000 0.00004 0.00006 3.12859 Item Value Threshold Converged? Maximum Force 0.086661 0.002500 NO RMS Force 0.014325 0.001667 NO Maximum Displacement 0.141053 0.010000 NO RMS Displacement 0.038755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.883279 0.000000 3 N 6.840676 9.393634 0.000000 4 N 2.545441 5.817224 4.382517 0.000000 5 N 7.003853 9.057574 2.281526 4.882257 0.000000 6 N 5.668429 7.354201 4.084260 4.206394 2.360170 7 C 3.669626 1.422459 8.135978 4.492061 7.791345 8 C 2.813381 2.394256 7.751413 3.741244 7.827744 9 C 3.939052 7.014695 2.949995 1.456060 3.782269 10 C 8.074944 9.454864 4.723628 6.459184 2.444682 11 C 4.041151 4.724038 5.043432 2.516956 5.476356 12 C 6.797727 8.529203 3.523835 5.022639 1.342665 13 C 6.120812 8.520947 1.344589 3.806800 1.344678 14 C 1.739156 3.734904 6.494706 2.291510 6.690401 15 C 2.582055 4.606128 5.201816 1.382995 5.569145 16 C 4.719872 7.287833 2.434086 2.484587 2.399516 17 C 1.707080 6.035381 5.271171 1.336266 5.627173 18 C 4.509985 6.663795 3.652591 2.874535 2.706888 19 H 5.520699 0.973234 9.746664 6.387987 9.195257 20 H 7.806281 10.300634 0.990359 5.367170 2.449800 21 H 6.572006 9.249081 0.988422 4.074677 3.193475 22 H 3.452968 2.072309 8.365387 4.653372 7.837269 23 H 4.086229 2.070292 7.461805 4.286348 7.000990 24 H 2.858349 2.640838 8.613158 4.402361 8.734675 25 H 3.652217 2.586707 7.868988 4.122715 8.133577 26 H 4.244979 7.893728 2.996541 2.095903 4.108301 27 H 4.587476 7.200676 2.824445 2.082294 4.104452 28 H 8.319489 9.104894 5.369442 6.792305 3.148595 29 H 8.157797 9.744497 5.404415 6.793958 3.170598 30 H 8.917510 10.395271 4.678450 7.122796 2.548821 31 H 4.612862 5.166459 4.456708 2.813176 4.605527 32 H 4.610487 5.580287 4.854277 2.855367 5.722568 33 H 4.420949 3.946849 6.056773 3.428474 6.349240 34 H 2.449286 7.020959 5.238480 2.127097 5.617010 35 H 3.660312 5.804329 4.570705 2.555792 3.770028 6 7 8 9 10 6 N 0.000000 7 C 6.077631 0.000000 8 C 6.411438 1.538078 0.000000 9 C 3.792259 5.699040 5.069321 0.000000 10 C 2.420681 8.281202 8.736715 5.725547 0.000000 11 C 4.878078 3.727742 3.182998 3.011024 6.902524 12 C 1.347727 7.280528 7.549261 4.244191 1.481719 13 C 2.742754 7.227566 7.027086 2.551893 3.684759 14 C 5.431260 2.521219 1.494044 3.685887 7.812524 15 C 4.669419 3.374835 2.588344 2.516677 6.951608 16 C 2.404060 5.949659 5.699023 1.507266 4.219065 17 C 4.698946 4.693438 3.903227 2.431611 7.003925 18 C 1.333167 5.314085 5.388884 2.560121 3.646704 19 H 7.374509 1.937450 3.233519 7.516336 9.345461 20 H 4.611149 9.055059 8.718509 3.933105 4.754346 21 H 4.715531 8.018681 7.461981 2.645580 5.632975 22 H 5.913545 1.097977 2.175114 5.893253 8.132760 23 H 5.340817 1.097823 2.184595 5.291782 7.435762 24 H 7.259970 2.150744 1.094669 5.810985 9.626762 25 H 6.938555 2.167039 1.094093 5.320331 9.185939 26 H 4.372674 6.559897 5.822800 1.097299 6.147862 27 H 4.472196 5.992080 5.270989 1.096293 6.218536 28 H 2.725441 8.036499 8.650161 6.189581 1.093732 29 H 2.705495 8.545671 9.041582 6.165776 1.093534 30 H 3.338404 9.223774 9.607482 6.214921 1.091488 31 H 4.061842 4.127583 3.933936 2.925940 5.930267 32 H 5.542865 4.682168 3.917644 3.059287 7.431008 33 H 5.565077 3.199700 2.791741 4.083963 7.558980 34 H 4.847916 5.667238 4.926395 2.714751 7.009450 35 H 2.030232 4.423546 4.547862 2.812758 4.450847 11 12 13 14 15 11 C 0.000000 12 C 5.594865 0.000000 13 C 4.558902 2.327852 0.000000 14 C 2.562178 6.521586 5.797730 0.000000 15 C 1.491793 5.583948 4.592136 1.383614 0.000000 16 C 3.555324 2.737534 1.419035 4.429104 3.303715 17 C 3.683343 5.631856 4.643642 2.441170 2.280105 18 C 3.815494 2.303253 2.386417 4.266411 3.433368 19 H 5.275479 8.550614 8.793352 4.440389 5.224945 20 H 5.957322 3.789642 2.023646 7.476343 6.180812 21 H 4.719758 4.352846 2.044248 6.195612 4.883265 22 H 4.421321 7.199994 7.356254 2.814087 3.786046 23 H 3.194013 6.477547 6.524708 2.757721 3.158099 24 H 4.187519 8.440177 7.905950 2.137063 3.426553 25 H 2.970493 7.973668 7.275205 2.135679 2.826407 26 H 4.017476 4.697688 2.865195 4.368040 3.365062 27 H 2.725884 4.757258 2.809551 4.020882 2.709838 28 H 6.889891 2.118860 4.303057 7.887689 7.077527 29 H 7.510853 2.120049 4.319831 8.099087 7.368500 30 H 7.535766 2.134844 3.892144 8.637182 7.675535 31 H 1.094511 4.680870 3.847054 3.277401 2.136318 32 H 1.095121 6.079197 4.667774 3.257851 2.136605 33 H 1.089242 6.347759 5.536955 2.730831 2.162320 34 H 4.620260 5.673293 4.669094 3.488080 3.290749 35 H 3.588263 3.242808 3.378021 3.479932 2.933495 16 17 18 19 20 16 C 0.000000 17 C 3.314574 0.000000 18 C 1.403196 3.440398 0.000000 19 H 7.610536 6.616136 6.846317 0.000000 20 H 3.316254 6.219683 4.409188 10.617855 0.000000 21 H 2.671319 5.005807 4.038022 9.691068 1.704849 22 H 6.040374 4.594352 5.231891 2.295404 9.276201 23 H 5.345576 4.740970 4.677486 2.286447 8.339961 24 H 6.538851 4.276697 6.221995 3.520798 9.593078 25 H 6.037118 4.526016 5.899046 3.486981 8.822867 26 H 2.134882 2.574063 3.229172 8.429202 3.896840 27 H 2.154645 3.241582 3.327926 7.746295 3.785233 28 H 4.702536 7.409469 3.981773 8.905052 5.448887 29 H 4.695197 7.142858 3.963436 9.605361 5.459131 30 H 4.735405 7.728072 4.435982 10.310104 4.481059 31 H 2.996987 4.043359 3.170327 5.547717 5.312585 32 H 3.852055 4.074107 4.449332 6.199133 5.740361 33 H 4.547128 4.441005 4.612221 4.506170 6.941264 34 H 3.487805 1.063458 3.687959 7.567369 6.120763 35 H 2.163604 2.901706 1.065095 5.999611 5.390405 21 22 23 24 25 21 H 0.000000 22 H 8.321876 0.000000 23 H 7.417484 1.779792 0.000000 24 H 8.285753 2.472811 3.071176 0.000000 25 H 7.499196 3.073477 2.566260 1.741537 0.000000 26 H 2.607877 6.669273 6.252150 6.437953 6.117907 27 H 2.259555 6.368104 5.531763 6.066482 5.295621 28 H 6.231735 7.924207 7.126332 9.574310 9.061994 29 H 6.299949 8.258016 7.783638 9.855729 9.600501 30 H 5.646068 9.132023 8.353028 10.520720 9.994322 31 H 4.318455 4.718537 3.354923 4.989005 3.847176 32 H 4.350639 5.416934 4.227513 4.819613 3.518202 33 H 5.754075 4.086454 2.671875 3.824284 2.336196 34 H 5.016767 5.455772 5.712194 5.216632 5.576409 35 H 4.816343 4.240371 3.905061 5.319639 5.185055 26 27 28 29 30 26 H 0.000000 27 H 1.735933 0.000000 28 H 6.761635 6.614623 0.000000 29 H 6.490152 6.803046 1.773358 0.000000 30 H 6.551150 6.602109 1.776370 1.776142 0.000000 31 H 4.014006 2.702035 5.869585 6.604800 6.543195 32 H 3.935466 2.414109 7.492451 8.103572 7.944208 33 H 5.083517 3.801812 7.409921 8.170928 8.235785 34 H 2.444268 3.635006 7.550788 7.043634 7.679152 35 H 3.517291 3.648816 4.662492 4.634308 5.339477 31 32 33 34 35 31 H 0.000000 32 H 1.774759 0.000000 33 H 1.757831 1.760479 0.000000 34 H 4.873092 4.925193 5.447501 0.000000 35 H 3.151236 4.386116 4.260119 3.305730 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.557121 -1.205873 -1.590415 2 8 0 4.771556 2.466068 0.746151 3 7 0 -3.641758 -1.679894 1.263362 4 7 0 0.523460 -1.422322 -0.074947 5 7 0 -4.018687 0.335796 0.263223 6 7 0 -2.343687 1.550472 -0.872270 7 6 0 3.632039 1.808255 0.205620 8 6 0 3.807125 0.297160 0.432823 9 6 0 -0.843327 -1.718004 0.330732 10 6 0 -4.566513 2.499101 -0.735008 11 6 0 1.123221 -0.232017 2.060124 12 6 0 -3.609548 1.409253 -0.431792 13 6 0 -3.154180 -0.655979 0.541016 14 6 0 2.615181 -0.488996 -0.006945 15 6 0 1.435492 -0.709297 0.681669 16 6 0 -1.811816 -0.589350 0.085737 17 6 0 0.969208 -1.755660 -1.289772 18 6 0 -1.470805 0.575153 -0.618963 19 1 0 4.638371 3.417901 0.592984 20 1 0 -4.612867 -1.721508 1.453170 21 1 0 -3.052710 -2.387579 1.622780 22 1 0 3.551094 2.021169 -0.868470 23 1 0 2.722417 2.174643 0.699140 24 1 0 4.700360 -0.031919 -0.107675 25 1 0 4.018693 0.105473 1.489011 26 1 0 -1.196351 -2.614252 -0.194794 27 1 0 -0.838565 -2.001842 1.389633 28 1 0 -4.224156 3.431035 -0.276159 29 1 0 -4.628190 2.650283 -1.816284 30 1 0 -5.563222 2.266537 -0.355758 31 1 0 0.224036 0.391990 2.054038 32 1 0 0.947430 -1.081791 2.728160 33 1 0 1.925614 0.363102 2.494228 34 1 0 0.397878 -2.280338 -2.017260 35 1 0 -0.487945 0.736426 -0.996328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231680 0.1960057 0.1758694 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.3094438697 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.69704406 A.U. after 13 cycles Convg = 0.6471D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018952921 RMS 0.004424701 Step number 2 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.51D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00859 0.00957 0.01021 0.01124 Eigenvalues --- 0.01188 0.01388 0.01417 0.01434 0.01520 Eigenvalues --- 0.01681 0.01715 0.01840 0.01906 0.01999 Eigenvalues --- 0.02039 0.02159 0.02230 0.02278 0.02317 Eigenvalues --- 0.02857 0.02858 0.04103 0.04906 0.05240 Eigenvalues --- 0.05448 0.05722 0.06562 0.07172 0.07417 Eigenvalues --- 0.07520 0.07699 0.09460 0.10418 0.11221 Eigenvalues --- 0.12901 0.13509 0.13623 0.15860 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.21795 Eigenvalues --- 0.21918 0.21933 0.23198 0.24181 0.24677 Eigenvalues --- 0.24920 0.24969 0.24988 0.24993 0.24996 Eigenvalues --- 0.25000 0.25000 0.26565 0.28107 0.31467 Eigenvalues --- 0.32170 0.33156 0.33928 0.34274 0.34492 Eigenvalues --- 0.34502 0.34509 0.34535 0.34546 0.34663 Eigenvalues --- 0.34680 0.34688 0.34706 0.34719 0.34728 Eigenvalues --- 0.35007 0.35694 0.38836 0.40910 0.41893 Eigenvalues --- 0.42124 0.43039 0.44065 0.44638 0.50211 Eigenvalues --- 0.51190 0.51302 0.51579 0.53235 0.53794 Eigenvalues --- 0.54343 0.61144 0.62821 0.635931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.44606 -0.44606 Cosine: 0.986 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.08830185 RMS(Int)= 0.00258734 Iteration 2 RMS(Cart)= 0.00415092 RMS(Int)= 0.00038347 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00038339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.28653 0.00289 0.00522 0.00425 0.00949 3.29602 R2 3.22591 -0.00848 -0.01568 -0.01282 -0.02854 3.19737 R3 2.68806 -0.00355 -0.00044 -0.01158 -0.01202 2.67604 R4 1.83914 -0.00316 -0.00600 -0.00075 -0.00675 1.83239 R5 2.54090 0.01469 0.02753 -0.00197 0.02557 2.56647 R6 1.87151 0.01895 0.04670 -0.01560 0.03111 1.90261 R7 1.86785 0.01770 0.04451 -0.01567 0.02885 1.89669 R8 2.75155 0.00993 0.01106 0.02017 0.03123 2.78278 R9 2.61348 0.01044 0.02136 -0.00005 0.02132 2.63480 R10 2.52518 -0.00629 -0.01048 -0.00250 -0.01301 2.51216 R11 2.53727 -0.00734 -0.01247 -0.00304 -0.01542 2.52185 R12 2.54107 -0.00445 -0.01142 0.00338 -0.00808 2.53299 R13 2.54683 -0.00087 -0.00521 0.00460 -0.00048 2.54635 R14 2.51932 -0.00450 -0.01680 0.01038 -0.00638 2.51294 R15 2.90655 -0.00177 -0.00600 0.00112 -0.00487 2.90167 R16 2.07488 0.00209 0.00452 0.00167 0.00620 2.08107 R17 2.07458 0.00221 0.00462 0.00203 0.00665 2.08123 R18 2.82333 0.00448 0.01126 0.00116 0.01241 2.83575 R19 2.06862 0.00059 0.00165 -0.00014 0.00152 2.07014 R20 2.06754 0.00084 0.00234 -0.00017 0.00217 2.06971 R21 2.84832 0.00506 0.01206 0.00293 0.01498 2.86330 R22 2.07359 0.00042 0.00215 -0.00159 0.00056 2.07416 R23 2.07169 0.00077 0.00299 -0.00143 0.00156 2.07325 R24 2.80004 0.00960 0.01147 0.02094 0.03241 2.83245 R25 2.06685 0.00113 0.00224 0.00122 0.00346 2.07032 R26 2.06648 0.00104 0.00202 0.00117 0.00320 2.06968 R27 2.06261 0.00004 0.00058 -0.00073 -0.00015 2.06246 R28 2.81908 0.00284 0.00525 0.00384 0.00909 2.82817 R29 2.06833 0.00108 0.00310 -0.00032 0.00278 2.07110 R30 2.06948 0.00134 0.00351 0.00012 0.00363 2.07311 R31 2.05837 0.00053 0.00078 0.00099 0.00178 2.06014 R32 2.68159 -0.00014 0.00139 -0.00240 -0.00114 2.68045 R33 2.61465 -0.00915 -0.01751 -0.00428 -0.02174 2.59292 R34 2.65166 -0.00755 -0.01167 -0.00868 -0.02043 2.63123 R35 2.00964 0.01364 0.03416 -0.00395 0.03021 2.03985 R36 2.01274 0.01751 0.03783 0.00316 0.04099 2.05373 A1 1.57425 0.00678 0.02594 -0.00989 0.01611 1.59036 A2 1.85756 0.00598 0.01061 0.02975 0.04036 1.89792 A3 2.08350 -0.00409 -0.00698 -0.02118 -0.02837 2.05513 A4 2.12288 0.00567 0.00988 0.02855 0.03822 2.16110 A5 2.07669 -0.00160 -0.00292 -0.00790 -0.01103 2.06566 A6 2.17888 -0.00454 -0.00974 -0.00894 -0.01876 2.16013 A7 2.11269 0.00122 -0.00572 0.01727 0.01147 2.12416 A8 1.98886 0.00334 0.01551 -0.00706 0.00844 1.99730 A9 2.09521 -0.00739 -0.01833 -0.00980 -0.02807 2.06714 A10 2.06714 -0.01109 -0.02542 -0.01955 -0.04470 2.02244 A11 1.88285 -0.01029 -0.01962 -0.02768 -0.04713 1.83572 A12 1.91890 0.00587 0.01312 0.02685 0.03914 1.95804 A13 1.91622 0.00634 0.01412 0.02997 0.04325 1.95947 A14 1.92134 -0.00020 -0.00283 -0.00907 -0.01154 1.90980 A15 1.93456 -0.00056 -0.00336 -0.01094 -0.01390 1.92066 A16 1.89016 -0.00098 -0.00068 -0.00833 -0.01021 1.87995 A17 1.96348 0.00204 0.00164 0.00844 0.01006 1.97354 A18 1.89157 -0.00067 -0.00118 0.00145 0.00023 1.89179 A19 1.91425 -0.00179 -0.00393 -0.01200 -0.01592 1.89833 A20 1.92567 -0.00037 0.00057 0.00150 0.00204 1.92771 A21 1.92435 -0.00033 0.00145 -0.00984 -0.00838 1.91597 A22 1.84023 0.00103 0.00137 0.01065 0.01203 1.85227 A23 1.98865 -0.00195 -0.00539 -0.00865 -0.01381 1.97484 A24 1.91179 -0.00505 -0.01018 -0.03840 -0.04835 1.86344 A25 1.89400 -0.00278 -0.00646 -0.02831 -0.03482 1.85918 A26 1.90397 0.00574 0.01295 0.03663 0.04879 1.95276 A27 1.93228 0.00268 0.00707 0.01366 0.01973 1.95201 A28 1.82608 0.00154 0.00280 0.02730 0.02791 1.85399 A29 1.91634 0.00115 0.00227 0.00302 0.00529 1.92163 A30 1.91820 0.00083 0.00152 0.00234 0.00387 1.92207 A31 1.94115 -0.00148 -0.00292 -0.00277 -0.00568 1.93546 A32 1.89091 -0.00236 -0.00427 -0.01951 -0.02378 1.86713 A33 1.89823 0.00075 0.00134 0.00702 0.00836 1.90660 A34 1.89813 0.00108 0.00199 0.00949 0.01149 1.90962 A35 1.92755 0.00212 0.00447 0.01141 0.01575 1.94330 A36 1.92731 0.00313 0.00652 0.01397 0.02037 1.94768 A37 1.97019 -0.00708 -0.01319 -0.03701 -0.05007 1.92012 A38 1.89011 -0.00166 -0.00367 -0.00028 -0.00429 1.88581 A39 1.87121 0.00232 0.00393 0.01065 0.01470 1.88590 A40 1.87454 0.00125 0.00200 0.00202 0.00414 1.87868 A41 2.14024 0.01237 0.03175 0.01382 0.04576 2.18600 A42 2.09114 -0.00904 -0.02069 -0.01472 -0.03551 2.05563 A43 2.05179 -0.00334 -0.01105 0.00089 -0.01027 2.04153 A44 2.02584 0.00040 0.00133 -0.00009 0.00108 2.02692 A45 2.15453 -0.00174 -0.00092 -0.00840 -0.00948 2.14505 A46 2.10280 0.00135 -0.00039 0.00862 0.00783 2.11063 A47 2.10776 0.00224 0.01269 -0.00968 0.00284 2.11059 A48 1.93804 -0.00500 -0.01973 0.00728 -0.01242 1.92563 A49 2.23636 0.00277 0.00705 0.00355 0.01042 2.24678 A50 2.13226 -0.00539 -0.00770 -0.01772 -0.02593 2.10633 A51 1.95204 -0.00020 0.00254 -0.00381 -0.00163 1.95041 A52 2.19866 0.00561 0.00521 0.02265 0.02725 2.22591 A53 2.11826 -0.00238 -0.00431 -0.00596 -0.01020 2.10806 A54 2.14946 0.00316 0.00251 0.01379 0.01638 2.16584 A55 2.01528 -0.00078 0.00180 -0.00806 -0.00650 2.00878 A56 1.97149 -0.00492 -0.02425 0.01389 -0.01063 1.96086 A57 2.13904 0.00650 0.01985 0.01240 0.03198 2.17102 A58 2.17217 -0.00155 0.00444 -0.02508 -0.02090 2.15126 A59 2.14532 0.00554 0.01060 0.01532 0.02586 2.17118 A60 2.01097 -0.00126 -0.00512 0.00561 0.00048 2.01145 A61 2.12687 -0.00428 -0.00548 -0.02085 -0.02633 2.10054 D1 -3.08665 -0.00071 -0.00161 -0.04499 -0.04693 -3.13357 D2 0.01002 -0.00031 -0.00102 -0.01985 -0.02118 -0.01117 D3 -0.00438 -0.00001 0.00032 0.00332 0.00396 -0.00043 D4 3.10513 0.00068 0.00163 0.04309 0.04565 -3.13241 D5 -3.13971 -0.00016 -0.00037 -0.01586 -0.01619 3.12728 D6 1.04802 0.00291 0.00702 -0.00373 0.00466 1.05267 D7 -1.02976 -0.00339 -0.00781 -0.02841 -0.03763 -1.06740 D8 0.13692 -0.00281 -0.00576 -0.09721 -0.10291 0.03402 D9 -3.00848 -0.00182 -0.00344 -0.05911 -0.06260 -3.07107 D10 -2.98836 -0.00175 -0.00386 -0.05973 -0.06354 -3.05189 D11 0.14943 -0.00076 -0.00154 -0.02162 -0.02323 0.12620 D12 1.43004 -0.00066 -0.00130 -0.00921 -0.01066 1.41938 D13 -2.71518 0.00163 0.00403 0.00346 0.00717 -2.70801 D14 -0.73129 -0.00067 -0.00171 0.00060 -0.00117 -0.73247 D15 -1.62710 -0.00117 -0.00285 -0.02842 -0.03106 -1.65816 D16 0.51087 0.00112 0.00248 -0.01575 -0.01323 0.49764 D17 2.49475 -0.00118 -0.00326 -0.01861 -0.02157 2.47318 D18 0.06775 -0.00003 0.00024 0.00450 0.00387 0.07162 D19 -3.05216 -0.00100 -0.00178 -0.04896 -0.05040 -3.10256 D20 3.13019 0.00039 0.00087 0.02357 0.02317 -3.12982 D21 0.01027 -0.00058 -0.00115 -0.02988 -0.03109 -0.02082 D22 3.06330 0.00047 0.00083 0.03146 0.03188 3.09518 D23 -0.04550 -0.00041 -0.00084 -0.01003 -0.01040 -0.05590 D24 -0.00247 0.00036 0.00049 0.01445 0.01454 0.01207 D25 -3.11127 -0.00051 -0.00118 -0.02703 -0.02774 -3.13901 D26 -0.00478 -0.00021 -0.00058 -0.00528 -0.00597 -0.01074 D27 -3.14159 -0.00008 -0.00018 -0.00253 -0.00273 3.13887 D28 3.11978 0.00109 0.00253 0.04752 0.05021 -3.11320 D29 -0.01813 0.00013 0.00028 0.01067 0.01080 -0.00733 D30 0.01438 0.00025 0.00065 0.00638 0.00708 0.02146 D31 -3.13189 0.00011 0.00024 0.00365 0.00380 -3.12810 D32 -0.00079 -0.00021 -0.00038 -0.01356 -0.01394 -0.01473 D33 3.13396 -0.00003 -0.00012 -0.00105 -0.00099 3.13297 D34 3.06683 0.00002 0.00029 0.07306 0.07335 3.14018 D35 -1.08233 0.00042 0.00125 0.08150 0.08277 -0.99956 D36 0.91830 0.00033 0.00013 0.08858 0.08873 1.00703 D37 -1.12244 0.00076 0.00243 0.08354 0.08608 -1.03637 D38 1.01159 0.00116 0.00340 0.09198 0.09549 1.10708 D39 3.01221 0.00107 0.00228 0.09906 0.10145 3.11367 D40 0.96838 -0.00095 -0.00246 0.06028 0.05769 1.02608 D41 3.10241 -0.00055 -0.00150 0.06872 0.06711 -3.11366 D42 -1.18015 -0.00063 -0.00262 0.07580 0.07307 -1.10708 D43 1.66026 0.00030 0.00031 -0.00404 -0.00349 1.65677 D44 -1.42802 0.00005 0.00034 -0.03388 -0.03375 -1.46177 D45 -0.45438 0.00003 0.00031 -0.01273 -0.01222 -0.46660 D46 2.74052 -0.00023 0.00033 -0.04257 -0.04247 2.69805 D47 -2.48006 -0.00082 -0.00255 -0.02077 -0.02310 -2.50316 D48 0.71485 -0.00108 -0.00253 -0.05062 -0.05336 0.66149 D49 -3.03158 -0.00049 -0.00072 -0.02494 -0.02578 -3.05736 D50 0.13194 -0.00028 -0.00037 -0.01139 -0.01182 0.12011 D51 1.10935 0.00311 0.00641 0.00341 0.01066 1.12001 D52 -2.01031 0.00333 0.00676 0.01696 0.02461 -1.98570 D53 -0.89107 -0.00352 -0.00770 -0.05806 -0.06657 -0.95763 D54 2.27245 -0.00331 -0.00735 -0.04452 -0.05261 2.21984 D55 2.07033 0.00078 0.00130 0.00929 0.01061 2.08094 D56 -1.06673 0.00086 0.00158 0.01186 0.01342 -1.05331 D57 -2.13451 -0.00090 -0.00163 -0.01137 -0.01297 -2.14747 D58 1.01163 -0.00082 -0.00134 -0.00880 -0.01016 1.00146 D59 -0.03154 0.00004 -0.00001 0.00030 0.00032 -0.03122 D60 3.11459 0.00012 0.00028 0.00287 0.00312 3.11772 D61 -0.98756 -0.00102 -0.00209 -0.03356 -0.03580 -1.02337 D62 2.12917 -0.00001 0.00014 0.02730 0.02723 2.15640 D63 1.10255 0.00028 0.00027 -0.01762 -0.01713 1.08542 D64 -2.06390 0.00129 0.00250 0.04325 0.04590 -2.01800 D65 -3.08206 -0.00070 -0.00141 -0.03024 -0.03162 -3.11368 D66 0.03468 0.00031 0.00082 0.03062 0.03141 0.06608 D67 0.05382 -0.00106 -0.00226 -0.04419 -0.04649 0.00733 D68 -3.10811 -0.00121 -0.00257 -0.05649 -0.05896 3.11611 D69 -3.09175 -0.00003 0.00016 -0.00449 -0.00431 -3.09606 D70 0.02951 -0.00017 -0.00015 -0.01679 -0.01679 0.01272 D71 -0.01322 0.00063 0.00168 0.03136 0.03278 0.01956 D72 -3.13215 -0.00022 -0.00019 -0.02392 -0.02523 3.12580 D73 3.07929 0.00102 0.00243 0.05841 0.06077 3.14005 D74 -0.03964 0.00018 0.00056 0.00313 0.00275 -0.03688 D75 3.10057 0.00006 -0.00009 0.00584 0.00576 3.10633 D76 -0.03374 -0.00015 -0.00038 -0.00760 -0.00793 -0.04166 D77 -0.02029 0.00028 0.00031 0.01864 0.01906 -0.00123 D78 3.12859 0.00007 0.00003 0.00521 0.00537 3.13396 Item Value Threshold Converged? Maximum Force 0.018953 0.002500 NO RMS Force 0.004425 0.001667 NO Maximum Displacement 0.532183 0.010000 NO RMS Displacement 0.087231 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.838876 0.000000 3 N 6.822765 9.546688 0.000000 4 N 2.518054 5.847832 4.388431 0.000000 5 N 7.024190 9.250270 2.290166 4.893157 0.000000 6 N 5.702771 7.546400 4.107400 4.212641 2.381629 7 C 3.686511 1.416100 8.266628 4.546191 7.940213 8 C 2.825674 2.345587 7.790701 3.751667 7.884168 9 C 3.934390 7.086783 2.936089 1.472586 3.783861 10 C 8.112183 9.699752 4.714874 6.459104 2.427341 11 C 4.039355 4.832512 5.033952 2.512668 5.426573 12 C 6.804331 8.722955 3.514282 5.001911 1.334504 13 C 6.124506 8.671421 1.358119 3.815671 1.340403 14 C 1.744179 3.710737 6.506966 2.290100 6.710547 15 C 2.566671 4.624123 5.221059 1.394279 5.567244 16 C 4.728215 7.412616 2.439122 2.493736 2.400645 17 C 1.691977 6.039251 5.262239 1.329378 5.654641 18 C 4.549933 6.835928 3.648197 2.885544 2.700243 19 H 5.520621 0.969661 10.008391 6.487767 9.507252 20 H 7.811160 10.458368 1.006820 5.390891 2.437671 21 H 6.562503 9.424513 1.003688 4.107211 3.229267 22 H 3.428996 2.096650 8.433242 4.644186 7.935668 23 H 4.133854 2.097700 7.651803 4.386493 7.196163 24 H 2.876848 2.546238 8.628477 4.396943 8.791272 25 H 3.665677 2.555376 7.869893 4.115241 8.136594 26 H 4.195933 7.913880 3.003331 2.075035 4.155841 27 H 4.537416 7.215986 2.879828 2.071506 4.135025 28 H 8.369728 9.383544 5.383077 6.803493 3.142558 29 H 8.207346 9.981487 5.397154 6.800430 3.164498 30 H 8.937383 10.631987 4.650985 7.109475 2.515462 31 H 4.625706 5.333208 4.469714 2.828786 4.558783 32 H 4.604994 5.658604 4.828369 2.856347 5.657405 33 H 4.395731 4.043811 6.061788 3.406665 6.313069 34 H 2.468031 7.054813 5.199173 2.122823 5.650256 35 H 3.680035 5.939264 4.573182 2.535479 3.786038 6 7 8 9 10 6 N 0.000000 7 C 6.222298 0.000000 8 C 6.476206 1.535500 0.000000 9 C 3.806345 5.782790 5.088947 0.000000 10 C 2.427817 8.453336 8.812472 5.718413 0.000000 11 C 4.822684 3.808662 3.223120 2.978490 6.840497 12 C 1.347470 7.418851 7.593395 4.219736 1.498870 13 C 2.751618 7.351744 7.066136 2.551005 3.661998 14 C 5.451916 2.532945 1.500614 3.693997 7.836549 15 C 4.650759 3.402826 2.590563 2.528810 6.933423 16 C 2.408156 6.060717 5.735606 1.515195 4.204172 17 C 4.736578 4.743371 3.920303 2.448149 7.034590 18 C 1.329790 5.460739 5.459892 2.569001 3.634841 19 H 7.680576 1.956530 3.208776 7.672877 9.721612 20 H 4.625023 9.186743 8.761816 3.940864 4.719471 21 H 4.773321 8.180689 7.531404 2.653438 5.653801 22 H 6.013471 1.101256 2.166839 5.919566 8.268237 23 H 5.522028 1.101341 2.174866 5.425135 7.639715 24 H 7.342580 2.149249 1.095473 5.813500 9.721848 25 H 6.951418 2.153918 1.095242 5.305601 9.202329 26 H 4.420390 6.606475 5.800819 1.097597 6.182842 27 H 4.488050 6.017046 5.225862 1.097117 6.224736 28 H 2.731496 8.225263 8.741573 6.193230 1.095564 29 H 2.711585 8.715635 9.124434 6.171268 1.095225 30 H 3.343104 9.386663 9.667826 6.190250 1.091406 31 H 4.001245 4.247619 3.995682 2.914201 5.863293 32 H 5.484950 4.743768 3.938684 3.016792 7.354136 33 H 5.514839 3.244288 2.800601 4.050161 7.511570 34 H 4.917005 5.752067 4.966094 2.718587 7.062945 35 H 2.045065 4.541054 4.596379 2.809190 4.472121 11 12 13 14 15 11 C 0.000000 12 C 5.515062 0.000000 13 C 4.513306 2.298096 0.000000 14 C 2.573847 6.519680 5.808804 0.000000 15 C 1.496601 5.546290 4.592730 1.372112 0.000000 16 C 3.504130 2.705328 1.418431 4.439896 3.298663 17 C 3.683689 5.638476 4.660368 2.453658 2.290159 18 C 3.769282 2.268943 2.371903 4.298612 3.426561 19 H 5.436504 8.868789 9.052523 4.457450 5.296621 20 H 5.937257 3.768209 2.032615 7.497569 6.204555 21 H 4.776819 4.372336 2.090299 6.239011 4.949594 22 H 4.439487 7.294415 7.424085 2.779101 3.751378 23 H 3.284543 6.656807 6.699681 2.784221 3.210854 24 H 4.214715 8.495848 7.936427 2.144898 3.420765 25 H 2.985537 7.962308 7.267475 2.136257 2.813905 26 H 3.974139 4.716035 2.909409 4.339804 3.351670 27 H 2.650471 4.749039 2.848266 3.973893 2.681081 28 H 6.839743 2.139066 4.292379 7.923027 7.067888 29 H 7.455020 2.139123 4.307465 8.130842 7.355031 30 H 7.461201 2.145835 3.854548 8.647067 7.647279 31 H 1.095981 4.599567 3.810031 3.303707 2.152889 32 H 1.097043 5.987810 4.609220 3.266738 2.156799 33 H 1.090181 6.281700 5.502553 2.707333 2.131937 34 H 4.619373 5.700595 4.682296 3.520942 3.310352 35 H 3.527318 3.238921 3.377328 3.485437 2.891623 16 17 18 19 20 16 C 0.000000 17 C 3.339307 0.000000 18 C 1.392385 3.483635 0.000000 19 H 7.834028 6.684676 7.121181 0.000000 20 H 3.328024 6.238813 4.403286 10.886179 0.000000 21 H 2.713824 5.000519 4.072487 9.969687 1.726530 22 H 6.094561 4.589345 5.327639 2.355909 9.350038 23 H 5.505206 4.838159 4.865853 2.362235 8.524384 24 H 6.570756 4.282390 6.303394 3.443251 9.617612 25 H 6.029647 4.531464 5.920812 3.458690 8.821752 26 H 2.177228 2.546427 3.260325 8.537242 3.946164 27 H 2.176334 3.227885 3.331219 7.844854 3.851584 28 H 4.696477 7.451392 3.979279 9.316749 5.428405 29 H 4.690746 7.184201 3.958865 9.969941 5.434490 30 H 4.707724 7.742160 4.413233 10.682083 4.422871 31 H 2.953126 4.060885 3.121428 5.784590 5.304630 32 H 3.794571 4.073540 4.398886 6.328237 5.704770 33 H 4.502408 4.421787 4.571979 4.640613 6.933393 34 H 3.518953 1.079443 3.754459 7.674075 6.118634 35 H 2.156185 2.922062 1.086786 6.230431 5.398395 21 22 23 24 25 21 H 0.000000 22 H 8.415281 0.000000 23 H 7.645340 1.778690 0.000000 24 H 8.317874 2.498818 3.066381 0.000000 25 H 7.539645 3.063997 2.513541 1.751042 0.000000 26 H 2.591806 6.660994 6.359296 6.390509 6.067426 27 H 2.358791 6.341189 5.606030 5.996756 5.213104 28 H 6.283728 8.079874 7.338902 9.689040 9.092606 29 H 6.316370 8.393953 7.982325 9.964180 9.626518 30 H 5.642545 9.257194 8.550859 10.595432 9.993844 31 H 4.409345 4.770939 3.497360 5.042045 3.873756 32 H 4.390806 5.424447 4.299588 4.820176 3.516308 33 H 5.824411 4.077902 2.701322 3.826713 2.326290 34 H 4.957197 5.494846 5.848079 5.245149 5.596535 35 H 4.850328 4.309507 4.061152 5.384935 5.188395 26 27 28 29 30 26 H 0.000000 27 H 1.755379 0.000000 28 H 6.803088 6.624851 0.000000 29 H 6.538748 6.821042 1.760839 0.000000 30 H 6.571377 6.597232 1.783104 1.784739 0.000000 31 H 4.001641 2.666827 5.812829 6.541867 6.467068 32 H 3.882949 2.322871 7.427406 8.037148 7.850445 33 H 5.033192 3.724654 7.374882 8.125399 8.178832 34 H 2.395303 3.616612 7.617801 7.114508 7.709579 35 H 3.523634 3.626251 4.691373 4.661498 5.350227 31 32 33 34 35 31 H 0.000000 32 H 1.774746 0.000000 33 H 1.769253 1.765466 0.000000 34 H 4.891007 4.911748 5.435003 0.000000 35 H 3.095426 4.327820 4.198182 3.364606 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.546604 -1.216156 -1.563114 2 8 0 4.973972 2.314030 0.686417 3 7 0 -3.665706 -1.713033 1.213654 4 7 0 0.512065 -1.385567 -0.089158 5 7 0 -4.053252 0.338044 0.271446 6 7 0 -2.373786 1.582283 -0.870229 7 6 0 3.752738 1.789941 0.197280 8 6 0 3.828375 0.279476 0.462862 9 6 0 -0.861361 -1.692753 0.344253 10 6 0 -4.622914 2.482721 -0.712336 11 6 0 1.052517 -0.164795 2.039486 12 6 0 -3.630120 1.398790 -0.418973 13 6 0 -3.177186 -0.640675 0.538461 14 6 0 2.604468 -0.459783 0.007463 15 6 0 1.413772 -0.636745 0.665961 16 6 0 -1.833538 -0.558382 0.091487 17 6 0 0.965832 -1.751014 -1.284060 18 6 0 -1.515078 0.600350 -0.611833 19 1 0 4.986485 3.271179 0.531656 20 1 0 -4.646733 -1.717289 1.440047 21 1 0 -3.098379 -2.474873 1.537891 22 1 0 3.627411 1.966091 -0.882549 23 1 0 2.878512 2.220197 0.710662 24 1 0 4.721003 -0.114731 -0.035009 25 1 0 3.981580 0.117505 1.535172 26 1 0 -1.159948 -2.611292 -0.177141 27 1 0 -0.802315 -1.950081 1.409130 28 1 0 -4.295193 3.425695 -0.261049 29 1 0 -4.688910 2.651042 -1.792536 30 1 0 -5.609416 2.222280 -0.324841 31 1 0 0.154095 0.462670 2.022217 32 1 0 0.866961 -1.005462 2.719452 33 1 0 1.868409 0.424797 2.458052 34 1 0 0.385850 -2.331512 -1.985374 35 1 0 -0.507134 0.755163 -0.987581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6421652 0.1916783 0.1728192 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1435.0184656219 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70376610 A.U. after 13 cycles Convg = 0.3840D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005276970 RMS 0.000894687 Step number 3 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00861 0.00956 0.01014 0.01124 Eigenvalues --- 0.01188 0.01387 0.01411 0.01434 0.01552 Eigenvalues --- 0.01701 0.01712 0.01832 0.01900 0.02004 Eigenvalues --- 0.02028 0.02158 0.02234 0.02278 0.02358 Eigenvalues --- 0.02746 0.02866 0.04087 0.05071 0.05468 Eigenvalues --- 0.05530 0.05929 0.06512 0.07251 0.07441 Eigenvalues --- 0.07492 0.07681 0.09509 0.10344 0.10888 Eigenvalues --- 0.12944 0.13371 0.13407 0.15476 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16104 0.21536 Eigenvalues --- 0.21962 0.22137 0.23246 0.24100 0.24531 Eigenvalues --- 0.24957 0.24987 0.24990 0.24991 0.24992 Eigenvalues --- 0.24999 0.25173 0.26557 0.28306 0.31345 Eigenvalues --- 0.32101 0.33397 0.33846 0.34265 0.34351 Eigenvalues --- 0.34501 0.34509 0.34535 0.34543 0.34661 Eigenvalues --- 0.34675 0.34686 0.34706 0.34718 0.34777 Eigenvalues --- 0.35001 0.35291 0.37990 0.40937 0.41591 Eigenvalues --- 0.42143 0.43207 0.44048 0.44508 0.50180 Eigenvalues --- 0.50927 0.51330 0.51747 0.53070 0.53805 Eigenvalues --- 0.54774 0.61127 0.61999 0.637071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.95311 0.12409 -0.07720 Cosine: 0.935 > 0.840 Length: 0.958 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03122921 RMS(Int)= 0.00037177 Iteration 2 RMS(Cart)= 0.00052618 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.29602 0.00133 0.00046 0.00382 0.00428 3.30030 R2 3.19737 0.00016 -0.00138 -0.00043 -0.00180 3.19558 R3 2.67604 -0.00354 0.00049 -0.00945 -0.00896 2.66708 R4 1.83239 0.00022 -0.00072 0.00065 -0.00008 1.83232 R5 2.56647 0.00055 0.00357 -0.00083 0.00274 2.56922 R6 1.90261 0.00355 0.00662 0.00118 0.00780 1.91042 R7 1.89669 0.00245 0.00635 -0.00042 0.00593 1.90263 R8 2.78278 0.00528 0.00045 0.01466 0.01511 2.79790 R9 2.63480 0.00466 0.00270 0.00741 0.01011 2.64491 R10 2.51216 -0.00000 -0.00120 0.00033 -0.00087 2.51129 R11 2.52185 0.00109 -0.00144 0.00228 0.00086 2.52271 R12 2.53299 0.00134 -0.00160 0.00339 0.00180 2.53479 R13 2.54635 0.00084 -0.00088 0.00241 0.00155 2.54790 R14 2.51294 0.00219 -0.00261 0.00608 0.00346 2.51640 R15 2.90167 0.00205 -0.00081 0.00754 0.00673 2.90841 R16 2.08107 0.00035 0.00049 0.00087 0.00136 2.08243 R17 2.08123 0.00014 0.00049 0.00035 0.00083 2.08207 R18 2.83575 0.00072 0.00137 0.00139 0.00276 2.83851 R19 2.07014 -0.00041 0.00022 -0.00125 -0.00104 2.06911 R20 2.06971 -0.00006 0.00030 -0.00033 -0.00003 2.06968 R21 2.86330 -0.00204 0.00138 -0.00631 -0.00493 2.85837 R22 2.07416 -0.00039 0.00035 -0.00141 -0.00107 2.07309 R23 2.07325 -0.00057 0.00044 -0.00195 -0.00151 2.07175 R24 2.83245 0.00126 0.00047 0.00522 0.00568 2.83813 R25 2.07032 0.00013 0.00023 0.00035 0.00058 2.07089 R26 2.06968 0.00009 0.00020 0.00025 0.00045 2.07013 R27 2.06246 -0.00039 0.00011 -0.00119 -0.00108 2.06138 R28 2.82817 0.00059 0.00048 0.00180 0.00228 2.83045 R29 2.07110 -0.00058 0.00041 -0.00183 -0.00142 2.06968 R30 2.07311 -0.00037 0.00044 -0.00124 -0.00080 2.07231 R31 2.06014 0.00044 0.00005 0.00128 0.00133 2.06148 R32 2.68045 0.00119 0.00029 0.00217 0.00245 2.68290 R33 2.59292 0.00001 -0.00201 0.00066 -0.00136 2.59156 R34 2.63123 0.00003 -0.00106 -0.00036 -0.00144 2.62979 R35 2.03985 0.00162 0.00450 0.00104 0.00554 2.04539 R36 2.05373 0.00258 0.00463 0.00374 0.00836 2.06209 A1 1.59036 0.00096 0.00373 -0.00100 0.00263 1.59299 A2 1.89792 0.00072 -0.00006 0.00695 0.00689 1.90481 A3 2.05513 -0.00057 0.00012 -0.00574 -0.00575 2.04938 A4 2.16110 0.00073 -0.00008 0.00651 0.00630 2.16740 A5 2.06566 -0.00020 0.00001 -0.00230 -0.00242 2.06325 A6 2.16013 0.00049 -0.00081 0.00112 0.00035 2.16048 A7 2.12416 -0.00010 -0.00153 0.00184 0.00035 2.12451 A8 1.99730 -0.00039 0.00229 -0.00273 -0.00051 1.99679 A9 2.06714 -0.00034 -0.00186 -0.00115 -0.00300 2.06414 A10 2.02244 0.00002 -0.00230 0.00004 -0.00227 2.02017 A11 1.83572 0.00073 -0.00119 0.00199 0.00081 1.83653 A12 1.95804 -0.00037 0.00044 0.00147 0.00181 1.95985 A13 1.95947 -0.00034 0.00042 -0.00132 -0.00099 1.95848 A14 1.90980 0.00050 0.00005 0.00505 0.00514 1.91494 A15 1.92066 -0.00028 0.00007 -0.00266 -0.00255 1.91811 A16 1.87995 -0.00021 0.00036 -0.00423 -0.00396 1.87599 A17 1.97354 0.00169 -0.00019 0.00832 0.00814 1.98167 A18 1.89179 -0.00093 -0.00022 -0.00555 -0.00577 1.88602 A19 1.89833 -0.00027 0.00007 -0.00092 -0.00085 1.89748 A20 1.92771 -0.00027 0.00000 -0.00081 -0.00080 1.92691 A21 1.91597 -0.00071 0.00064 -0.00421 -0.00357 1.91240 A22 1.85227 0.00042 -0.00033 0.00284 0.00250 1.85477 A23 1.97484 0.00005 -0.00028 -0.00109 -0.00137 1.97348 A24 1.86344 -0.00012 0.00051 -0.00486 -0.00433 1.85910 A25 1.85918 -0.00001 0.00051 -0.00254 -0.00202 1.85716 A26 1.95276 -0.00011 -0.00005 0.00162 0.00152 1.95428 A27 1.95201 -0.00012 0.00030 0.00005 0.00030 1.95231 A28 1.85399 0.00033 -0.00082 0.00693 0.00599 1.85999 A29 1.92163 -0.00013 0.00014 -0.00097 -0.00083 1.92080 A30 1.92207 -0.00014 0.00008 -0.00097 -0.00089 1.92117 A31 1.93546 -0.00045 -0.00024 -0.00205 -0.00229 1.93317 A32 1.86713 -0.00016 0.00038 -0.00429 -0.00391 1.86322 A33 1.90660 0.00043 -0.00016 0.00392 0.00376 1.91036 A34 1.90962 0.00046 -0.00019 0.00438 0.00419 1.91381 A35 1.94330 -0.00017 0.00003 0.00025 0.00028 1.94358 A36 1.94768 -0.00035 0.00017 -0.00106 -0.00089 1.94678 A37 1.92012 0.00027 0.00006 -0.00189 -0.00181 1.91831 A38 1.88581 0.00038 -0.00043 0.00297 0.00252 1.88833 A39 1.88590 -0.00004 -0.00001 0.00083 0.00083 1.88673 A40 1.87868 -0.00008 0.00015 -0.00101 -0.00084 1.87784 A41 2.18600 0.00015 0.00335 0.00012 0.00347 2.18947 A42 2.05563 -0.00010 -0.00192 -0.00071 -0.00265 2.05298 A43 2.04153 -0.00005 -0.00143 0.00065 -0.00080 2.04073 A44 2.02692 -0.00086 0.00018 -0.00296 -0.00291 2.02401 A45 2.14505 0.00072 0.00028 0.00218 0.00233 2.14738 A46 2.11063 0.00017 -0.00043 0.00176 0.00116 2.11178 A47 2.11059 -0.00036 0.00206 -0.00360 -0.00149 2.10911 A48 1.92563 -0.00036 -0.00283 0.00103 -0.00188 1.92375 A49 2.24678 0.00073 0.00073 0.00261 0.00339 2.25017 A50 2.10633 0.00066 -0.00012 0.00058 0.00046 2.10679 A51 1.95041 -0.00021 0.00052 -0.00037 0.00000 1.95042 A52 2.22591 -0.00044 -0.00038 0.00038 -0.00000 2.22590 A53 2.10806 -0.00118 -0.00027 -0.00477 -0.00501 2.10305 A54 2.16584 0.00092 -0.00033 0.00520 0.00489 2.17073 A55 2.00878 0.00026 0.00062 -0.00032 0.00024 2.00902 A56 1.96086 0.00001 -0.00370 0.00354 -0.00021 1.96065 A57 2.17102 0.00081 0.00194 0.00465 0.00663 2.17765 A58 2.15126 -0.00082 0.00175 -0.00818 -0.00639 2.14487 A59 2.17118 -0.00025 0.00062 -0.00001 0.00058 2.17176 A60 2.01145 0.00014 -0.00091 0.00175 0.00086 2.01231 A61 2.10054 0.00011 0.00029 -0.00172 -0.00142 2.09912 D1 -3.13357 0.00044 0.00192 0.02290 0.02482 -3.10875 D2 -0.01117 0.00044 0.00082 0.02550 0.02631 0.01514 D3 -0.00043 -0.00025 -0.00013 -0.01645 -0.01655 -0.01697 D4 -3.13241 -0.00040 -0.00186 -0.01826 -0.02012 3.13066 D5 3.12728 0.00025 0.00069 -0.00180 -0.00110 3.12618 D6 1.05267 -0.00060 0.00100 -0.00990 -0.00878 1.04389 D7 -1.06740 0.00019 0.00041 -0.00450 -0.00422 -1.07162 D8 0.03402 -0.00084 0.00383 -0.03454 -0.03072 0.00330 D9 -3.07107 -0.00168 0.00234 -0.06506 -0.06270 -3.13378 D10 -3.05189 0.00003 0.00231 -0.00157 0.00072 -3.05117 D11 0.12620 -0.00080 0.00082 -0.03210 -0.03126 0.09494 D12 1.41938 0.00003 0.00028 -0.00073 -0.00047 1.41890 D13 -2.70801 -0.00016 0.00036 -0.00285 -0.00250 -2.71051 D14 -0.73247 0.00016 -0.00024 0.00169 0.00144 -0.73102 D15 -1.65816 -0.00003 0.00096 -0.00529 -0.00431 -1.66247 D16 0.49764 -0.00022 0.00105 -0.00740 -0.00634 0.49130 D17 2.47318 0.00009 0.00045 -0.00286 -0.00240 2.47079 D18 0.07162 -0.00004 -0.00014 -0.00563 -0.00580 0.06582 D19 -3.10256 0.00030 0.00206 0.01241 0.01443 -3.08813 D20 -3.12982 0.00002 -0.00094 -0.00123 -0.00219 -3.13202 D21 -0.02082 0.00037 0.00126 0.01681 0.01804 -0.00278 D22 3.09518 0.00007 -0.00135 0.00748 0.00611 3.10129 D23 -0.05590 0.00023 0.00034 0.00935 0.00969 -0.04621 D24 0.01207 -0.00002 -0.00060 0.00321 0.00258 0.01465 D25 -3.13901 0.00014 0.00110 0.00507 0.00616 -3.13284 D26 -0.01074 0.00014 0.00018 0.00694 0.00713 -0.00362 D27 3.13887 -0.00005 0.00010 -0.00385 -0.00376 3.13511 D28 -3.11320 -0.00050 -0.00192 -0.01580 -0.01767 -3.13087 D29 -0.00733 0.00033 -0.00046 0.01410 0.01364 0.00631 D30 0.02146 -0.00042 -0.00022 -0.01850 -0.01873 0.00273 D31 -3.12810 -0.00023 -0.00014 -0.00779 -0.00792 -3.13602 D32 -0.01473 0.00025 0.00059 0.00930 0.00989 -0.00484 D33 3.13297 0.00013 0.00003 0.00499 0.00501 3.13799 D34 3.14018 -0.00018 -0.00339 -0.00732 -0.01070 3.12948 D35 -0.99956 -0.00006 -0.00366 -0.00678 -0.01046 -1.01001 D36 1.00703 -0.00021 -0.00414 -0.00686 -0.01100 0.99603 D37 -1.03637 0.00006 -0.00362 -0.00179 -0.00537 -1.04174 D38 1.10708 0.00018 -0.00389 -0.00125 -0.00513 1.10196 D39 3.11367 0.00003 -0.00436 -0.00133 -0.00567 3.10800 D40 1.02608 -0.00006 -0.00313 -0.00549 -0.00864 1.01744 D41 -3.11366 0.00006 -0.00341 -0.00496 -0.00839 -3.12205 D42 -1.10708 -0.00009 -0.00388 -0.00503 -0.00893 -1.11600 D43 1.65677 -0.00042 0.00022 -0.02483 -0.02458 1.63218 D44 -1.46177 -0.00041 0.00164 -0.02792 -0.02630 -1.48806 D45 -0.46660 -0.00020 0.00063 -0.02288 -0.02223 -0.48883 D46 2.69805 -0.00019 0.00205 -0.02597 -0.02395 2.67410 D47 -2.50316 -0.00012 0.00064 -0.02335 -0.02268 -2.52584 D48 0.66149 -0.00011 0.00206 -0.02644 -0.02440 0.63709 D49 -3.05736 0.00010 0.00108 0.01087 0.01195 -3.04541 D50 0.12011 0.00002 0.00049 0.00706 0.00754 0.12765 D51 1.12001 0.00029 0.00061 0.01680 0.01746 1.13747 D52 -1.98570 0.00021 0.00002 0.01299 0.01306 -1.97265 D53 -0.95763 0.00003 0.00179 0.00682 0.00856 -0.94907 D54 2.21984 -0.00005 0.00119 0.00301 0.00415 2.22399 D55 2.08094 0.00026 -0.00027 0.00840 0.00812 2.08906 D56 -1.05331 0.00009 -0.00036 -0.00148 -0.00184 -1.05515 D57 -2.14747 -0.00009 0.00033 0.00197 0.00230 -2.14518 D58 1.00146 -0.00026 0.00024 -0.00792 -0.00767 0.99380 D59 -0.03122 0.00010 -0.00002 0.00547 0.00546 -0.02577 D60 3.11772 -0.00008 -0.00010 -0.00441 -0.00451 3.11321 D61 -1.02337 0.00027 0.00132 0.01987 0.02118 -1.00219 D62 2.15640 -0.00014 -0.00125 -0.00125 -0.00252 2.15388 D63 1.08542 0.00040 0.00085 0.02310 0.02397 1.10939 D64 -2.01800 -0.00002 -0.00172 0.00198 0.00027 -2.01773 D65 -3.11368 0.00025 0.00124 0.01992 0.02116 -3.09252 D66 0.06608 -0.00016 -0.00133 -0.00120 -0.00254 0.06354 D67 0.00733 0.00030 0.00179 0.00682 0.00865 0.01598 D68 3.11611 0.00039 0.00232 0.01042 0.01277 3.12889 D69 -3.09606 -0.00055 0.00023 -0.02504 -0.02482 -3.12088 D70 0.01272 -0.00046 0.00076 -0.02143 -0.02069 -0.00797 D71 0.01956 -0.00054 -0.00125 -0.02815 -0.02940 -0.00985 D72 3.12580 -0.00014 0.00115 -0.00858 -0.00745 3.11835 D73 3.14005 -0.00055 -0.00243 -0.02538 -0.02784 3.11221 D74 -0.03688 -0.00016 -0.00003 -0.00581 -0.00589 -0.04277 D75 3.10633 0.00021 -0.00029 0.01298 0.01271 3.11904 D76 -0.04166 0.00034 0.00031 0.01751 0.01782 -0.02384 D77 -0.00123 0.00016 -0.00084 0.00946 0.00862 0.00739 D78 3.13396 0.00029 -0.00025 0.01399 0.01373 -3.13549 Item Value Threshold Converged? Maximum Force 0.005277 0.002500 NO RMS Force 0.000895 0.001667 YES Maximum Displacement 0.096689 0.010000 NO RMS Displacement 0.031216 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.838633 0.000000 3 N 6.831682 9.540172 0.000000 4 N 2.516688 5.853653 4.392776 0.000000 5 N 7.041102 9.221514 2.290124 4.898590 0.000000 6 N 5.722383 7.511930 4.110686 4.219340 2.384897 7 C 3.684018 1.411358 8.273463 4.558647 7.928182 8 C 2.827745 2.345535 7.787692 3.758042 7.866832 9 C 3.941101 7.099178 2.933148 1.480582 3.781638 10 C 8.138374 9.644355 4.715967 6.466457 2.428416 11 C 4.040605 4.853744 5.023588 2.518650 5.412138 12 C 6.823586 8.680256 3.514207 5.006010 1.334958 13 C 6.133275 8.660473 1.359570 3.818886 1.341355 14 C 1.746444 3.714773 6.506927 2.293957 6.706574 15 C 2.566431 4.635376 5.220756 1.399628 5.567620 16 C 4.735371 7.404784 2.443081 2.497059 2.403390 17 C 1.691026 6.037144 5.274987 1.328916 5.671615 18 C 4.563760 6.817506 3.650972 2.890817 2.703279 19 H 5.521744 0.969620 10.011388 6.499867 9.487214 20 H 7.829536 10.433248 1.010949 5.399212 2.432110 21 H 6.570741 9.436982 1.006828 4.115562 3.234441 22 H 3.429559 2.094314 8.454822 4.663363 7.948275 23 H 4.123908 2.093223 7.653351 4.395143 7.168606 24 H 2.882404 2.547356 8.627605 4.402325 8.782360 25 H 3.671680 2.550984 7.859522 4.123076 8.102532 26 H 4.196658 7.923296 3.015191 2.078278 4.164021 27 H 4.539600 7.239608 2.865510 2.076302 4.122612 28 H 8.382507 9.310273 5.384398 6.801338 3.146175 29 H 8.246646 9.930503 5.399926 6.815742 3.164592 30 H 8.960612 10.574190 4.648448 7.113596 2.513057 31 H 4.628206 5.352552 4.444097 2.826032 4.532206 32 H 4.602330 5.680481 4.833093 2.869694 5.657657 33 H 4.396689 4.068354 6.048354 3.412208 6.288655 34 H 2.473603 7.051541 5.211663 2.121270 5.665956 35 H 3.688909 5.926963 4.579496 2.539995 3.793545 6 7 8 9 10 6 N 0.000000 7 C 6.201778 0.000000 8 C 6.456741 1.539063 0.000000 9 C 3.807615 5.803197 5.102478 0.000000 10 C 2.430518 8.418878 8.780477 5.718926 0.000000 11 C 4.822766 3.849694 3.228135 2.989589 6.819106 12 C 1.348288 7.393522 7.567075 4.217120 1.501876 13 C 2.753394 7.353901 7.059984 2.546193 3.663501 14 C 5.450397 2.543944 1.502073 3.704901 7.828949 15 C 4.659643 3.428038 2.593351 2.540833 6.932709 16 C 2.409454 6.063812 5.731891 1.512586 4.206881 17 C 4.749925 4.741851 3.924642 2.455085 7.057915 18 C 1.331623 5.453267 5.449873 2.569317 3.638606 19 H 7.652635 1.956876 3.211900 7.692311 9.671707 20 H 4.625555 9.179218 8.747462 3.943351 4.713628 21 H 4.783404 8.204185 7.542589 2.655679 5.660147 22 H 6.020185 1.101975 2.174281 5.947083 8.268148 23 H 5.477697 1.101782 2.176466 5.441895 7.578444 24 H 7.334730 2.147669 1.094925 5.826351 9.704577 25 H 6.914416 2.156402 1.095226 5.319759 9.144808 26 H 4.421535 6.620146 5.814568 1.097033 6.193176 27 H 4.486139 6.050025 5.244617 1.096321 6.213811 28 H 2.734139 8.176117 8.692119 6.188871 1.095869 29 H 2.710464 8.683461 9.102014 6.176788 1.095465 30 H 3.344014 9.351141 9.632722 6.186936 1.090835 31 H 3.996960 4.286830 3.997242 2.910020 5.833744 32 H 5.497275 4.784007 3.944335 3.041881 7.345662 33 H 5.502563 3.290687 2.804073 4.061065 7.473202 34 H 4.923244 5.746595 4.974299 2.718413 7.087122 35 H 2.050801 4.536398 4.590770 2.812490 4.480583 11 12 13 14 15 11 C 0.000000 12 C 5.498107 0.000000 13 C 4.510949 2.297252 0.000000 14 C 2.574302 6.512167 5.808417 0.000000 15 C 1.497808 5.545456 4.596556 1.371393 0.000000 16 C 3.509450 2.705017 1.419728 4.441096 3.306337 17 C 3.688295 5.655345 4.668929 2.457788 2.293940 18 C 3.778036 2.269570 2.372543 4.300218 3.438859 19 H 5.474501 8.833367 9.050943 4.467398 5.319025 20 H 5.905345 3.763754 2.033810 7.492933 6.196679 21 H 4.779518 4.377945 2.097681 6.247307 4.956552 22 H 4.492211 7.298539 7.443188 2.799029 3.788200 23 H 3.341482 6.609164 6.693114 2.791132 3.239587 24 H 4.210925 8.481486 7.934164 2.145194 3.418150 25 H 2.975084 7.915501 7.252019 2.134936 2.808822 26 H 3.984793 4.721387 2.911111 4.348915 3.360291 27 H 2.661882 4.737273 2.838672 3.984624 2.689836 28 H 6.808740 2.141333 4.296446 7.901160 7.056167 29 H 7.442781 2.141297 4.307072 8.134057 7.364110 30 H 7.431862 2.146417 3.853033 8.635614 7.641009 31 H 1.095228 4.573321 3.795480 3.302959 2.153574 32 H 1.096621 5.984710 4.622942 3.266124 2.156908 33 H 1.090888 6.251457 5.494902 2.706372 2.132222 34 H 4.624184 5.715958 4.685597 3.528785 3.315497 35 H 3.551931 3.244371 3.381788 3.490581 2.912788 16 17 18 19 20 16 C 0.000000 17 C 3.344709 0.000000 18 C 1.391622 3.490965 0.000000 19 H 7.834646 6.684140 7.110337 0.000000 20 H 3.333661 6.265615 4.406015 10.869459 0.000000 21 H 2.724413 5.012551 4.082078 9.992030 1.731522 22 H 6.112715 4.590009 5.341207 2.355838 9.363643 23 H 5.499095 4.828205 4.840820 2.364159 8.506665 24 H 6.570710 4.289764 6.301401 3.444171 9.609558 25 H 6.018955 4.541746 5.899035 3.457185 8.793443 26 H 2.175568 2.548343 3.256630 8.550535 3.976601 27 H 2.173630 3.231333 3.331677 7.878006 3.832783 28 H 4.697163 7.462908 3.980939 9.250742 5.416702 29 H 4.694218 7.217339 3.962203 9.920433 5.437521 30 H 4.707803 7.764166 4.414512 10.630635 4.412650 31 H 2.947795 4.059589 3.125529 5.823702 5.253651 32 H 3.815261 4.082901 4.419232 6.366529 5.686129 33 H 4.502315 4.425699 4.571701 4.683503 6.893923 34 H 3.516491 1.082373 3.751618 7.668995 6.154653 35 H 2.158312 2.919395 1.091211 6.224983 5.405774 21 22 23 24 25 21 H 0.000000 22 H 8.448109 0.000000 23 H 7.668641 1.777050 0.000000 24 H 8.327233 2.499562 3.064614 0.000000 25 H 7.548918 3.069380 2.517508 1.752236 0.000000 26 H 2.604259 6.676390 6.368398 6.404107 6.088181 27 H 2.352279 6.379212 5.642469 6.010290 5.233919 28 H 6.290636 8.068937 7.263811 9.653436 9.014125 29 H 6.324241 8.394909 7.918236 9.959473 9.579710 30 H 5.644086 9.256006 8.490765 10.574386 9.932677 31 H 4.397799 4.828470 3.548835 5.039260 3.855623 32 H 4.407816 5.472367 4.359383 4.812120 3.513585 33 H 5.827589 4.133128 2.771099 3.820383 2.307803 34 H 4.966657 5.487968 5.830624 5.259832 5.613277 35 H 4.862907 4.322775 4.039038 5.386052 5.174501 26 27 28 29 30 26 H 0.000000 27 H 1.758227 0.000000 28 H 6.807801 6.610378 0.000000 29 H 6.552745 6.815617 1.758722 0.000000 30 H 6.581144 6.580179 1.785266 1.787111 0.000000 31 H 3.997084 2.660764 5.778340 6.520373 6.427989 32 H 3.909364 2.351302 7.409014 8.037455 7.834055 33 H 5.044988 3.739269 7.324057 8.096456 8.132676 34 H 2.390198 3.615582 7.630655 7.147845 7.734558 35 H 3.515342 3.634626 4.697264 4.668887 5.356483 31 32 33 34 35 31 H 0.000000 32 H 1.775413 0.000000 33 H 1.769747 1.765151 0.000000 34 H 4.886015 4.924477 5.439904 0.000000 35 H 3.121114 4.359054 4.214651 3.347234 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.570575 -1.241484 -1.531892 2 8 0 4.941582 2.353021 0.674968 3 7 0 -3.673421 -1.711570 1.200032 4 7 0 0.514090 -1.399014 -0.089749 5 7 0 -4.049475 0.345480 0.266330 6 7 0 -2.365638 1.580258 -0.885948 7 6 0 3.741642 1.810011 0.167805 8 6 0 3.814287 0.305184 0.482343 9 6 0 -0.872845 -1.705368 0.328203 10 6 0 -4.604198 2.506846 -0.691783 11 6 0 1.033642 -0.176086 2.049903 12 6 0 -3.617800 1.408273 -0.416487 13 6 0 -3.181160 -0.646740 0.512829 14 6 0 2.604205 -0.461325 0.030250 15 6 0 1.412309 -0.652125 0.681170 16 6 0 -1.835451 -0.568169 0.067273 17 6 0 0.983006 -1.765595 -1.277922 18 6 0 -1.512367 0.589364 -0.634401 19 1 0 4.961382 3.305244 0.493190 20 1 0 -4.647114 -1.681463 1.470280 21 1 0 -3.115462 -2.487757 1.516128 22 1 0 3.642578 1.958181 -0.919661 23 1 0 2.851110 2.250188 0.644377 24 1 0 4.718084 -0.096548 0.012639 25 1 0 3.947032 0.177808 1.562006 26 1 0 -1.164033 -2.619766 -0.203368 27 1 0 -0.825554 -1.964060 1.392515 28 1 0 -4.259248 3.443607 -0.239657 29 1 0 -4.677458 2.684889 -1.770197 30 1 0 -5.587603 2.252113 -0.294356 31 1 0 0.127855 0.438967 2.021909 32 1 0 0.856753 -1.015174 2.733438 33 1 0 1.839945 0.426904 2.469800 34 1 0 0.401562 -2.339846 -1.987633 35 1 0 -0.502178 0.734585 -1.020626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6362803 0.1924688 0.1726531 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.8850302398 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70415352 A.U. after 11 cycles Convg = 0.9662D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001308848 RMS 0.000301744 Step number 4 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 1.47D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00830 0.00905 0.00969 0.01123 Eigenvalues --- 0.01188 0.01382 0.01416 0.01432 0.01619 Eigenvalues --- 0.01677 0.01735 0.01835 0.01946 0.02008 Eigenvalues --- 0.02043 0.02153 0.02234 0.02256 0.02431 Eigenvalues --- 0.02834 0.03004 0.04053 0.05102 0.05468 Eigenvalues --- 0.05546 0.05910 0.06489 0.07253 0.07457 Eigenvalues --- 0.07501 0.07708 0.09563 0.10318 0.10917 Eigenvalues --- 0.13039 0.13343 0.13424 0.15568 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16034 0.16185 0.21770 Eigenvalues --- 0.21987 0.22282 0.23259 0.23994 0.24377 Eigenvalues --- 0.24964 0.24992 0.24996 0.24998 0.24999 Eigenvalues --- 0.25020 0.25167 0.26961 0.28283 0.31099 Eigenvalues --- 0.32319 0.33106 0.33942 0.34248 0.34391 Eigenvalues --- 0.34502 0.34519 0.34542 0.34639 0.34667 Eigenvalues --- 0.34684 0.34703 0.34717 0.34730 0.34764 Eigenvalues --- 0.35015 0.35445 0.37002 0.40943 0.41425 Eigenvalues --- 0.42136 0.43177 0.44062 0.45200 0.50381 Eigenvalues --- 0.50733 0.51323 0.51645 0.53118 0.53836 Eigenvalues --- 0.54507 0.61111 0.62937 0.642571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.98880 0.07261 -0.07177 0.01036 Cosine: 0.943 > 0.500 Length: 0.995 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02260821 RMS(Int)= 0.00019606 Iteration 2 RMS(Cart)= 0.00025187 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30030 0.00065 0.00041 0.00320 0.00359 3.30389 R2 3.19558 0.00055 -0.00137 0.00184 0.00047 3.19604 R3 2.66708 -0.00109 -0.00063 -0.00509 -0.00572 2.66136 R4 1.83232 0.00008 -0.00027 0.00029 0.00002 1.83233 R5 2.56922 -0.00110 0.00090 -0.00119 -0.00029 2.56893 R6 1.91042 -0.00008 0.00074 0.00242 0.00316 1.91357 R7 1.90263 -0.00044 0.00067 0.00123 0.00190 1.90453 R8 2.79790 0.00131 0.00149 0.00735 0.00885 2.80674 R9 2.64491 0.00049 0.00070 0.00404 0.00475 2.64967 R10 2.51129 0.00008 -0.00055 0.00016 -0.00037 2.51092 R11 2.52271 0.00066 -0.00067 0.00192 0.00125 2.52396 R12 2.53479 0.00054 -0.00025 0.00172 0.00146 2.53626 R13 2.54790 -0.00016 0.00007 0.00014 0.00022 2.54811 R14 2.51640 0.00050 -0.00004 0.00192 0.00188 2.51829 R15 2.90841 0.00010 -0.00024 0.00279 0.00256 2.91097 R16 2.08243 0.00000 0.00026 0.00033 0.00059 2.08302 R17 2.08207 0.00016 0.00029 0.00055 0.00084 2.08291 R18 2.83851 -0.00062 0.00047 -0.00099 -0.00052 2.83799 R19 2.06911 0.00004 0.00007 -0.00027 -0.00020 2.06890 R20 2.06968 -0.00018 0.00008 -0.00054 -0.00046 2.06922 R21 2.85837 -0.00095 0.00070 -0.00486 -0.00417 2.85421 R22 2.07309 -0.00012 -0.00000 -0.00068 -0.00068 2.07241 R23 2.07175 -0.00015 0.00004 -0.00094 -0.00090 2.07085 R24 2.83813 -0.00030 0.00166 -0.00005 0.00161 2.83974 R25 2.07089 -0.00004 0.00015 -0.00002 0.00014 2.07103 R26 2.07013 -0.00010 0.00014 -0.00020 -0.00006 2.07007 R27 2.06138 -0.00011 -0.00001 -0.00067 -0.00068 2.06070 R28 2.83045 -0.00017 0.00041 0.00006 0.00047 2.83091 R29 2.06968 -0.00018 0.00011 -0.00104 -0.00092 2.06876 R30 2.07231 -0.00008 0.00015 -0.00057 -0.00041 2.07190 R31 2.06148 -0.00001 0.00008 0.00038 0.00046 2.06194 R32 2.68290 0.00021 -0.00013 0.00146 0.00133 2.68422 R33 2.59156 0.00013 -0.00091 0.00039 -0.00052 2.59103 R34 2.62979 0.00028 -0.00097 0.00077 -0.00020 2.62958 R35 2.04539 -0.00043 0.00100 0.00055 0.00155 2.04694 R36 2.06209 -0.00042 0.00154 0.00114 0.00269 2.06478 A1 1.59299 -0.00047 0.00036 -0.00063 -0.00044 1.59255 A2 1.90481 -0.00025 0.00215 -0.00059 0.00156 1.90637 A3 2.04938 -0.00008 -0.00152 -0.00159 -0.00320 2.04618 A4 2.16740 0.00006 0.00205 0.00086 0.00282 2.17021 A5 2.06325 0.00000 -0.00058 -0.00063 -0.00131 2.06194 A6 2.16048 -0.00006 -0.00093 0.00056 -0.00035 2.16013 A7 2.12451 0.00019 0.00083 0.00011 0.00096 2.12547 A8 1.99679 -0.00012 0.00016 -0.00035 -0.00026 1.99653 A9 2.06414 0.00021 -0.00126 0.00060 -0.00066 2.06348 A10 2.02017 0.00049 -0.00213 0.00232 0.00020 2.02037 A11 1.83653 0.00016 -0.00245 0.00278 0.00034 1.83687 A12 1.95985 -0.00002 0.00208 -0.00083 0.00124 1.96108 A13 1.95848 0.00007 0.00234 -0.00041 0.00190 1.96038 A14 1.91494 -0.00017 -0.00070 0.00063 -0.00006 1.91488 A15 1.91811 -0.00010 -0.00075 -0.00098 -0.00172 1.91640 A16 1.87599 0.00005 -0.00057 -0.00113 -0.00174 1.87425 A17 1.98167 -0.00030 0.00049 0.00104 0.00153 1.98320 A18 1.88602 0.00012 0.00011 -0.00159 -0.00149 1.88453 A19 1.89748 -0.00015 -0.00088 -0.00153 -0.00241 1.89507 A20 1.92691 0.00008 0.00012 0.00045 0.00057 1.92748 A21 1.91240 0.00027 -0.00051 0.00093 0.00042 1.91282 A22 1.85477 -0.00002 0.00068 0.00063 0.00131 1.85608 A23 1.97348 0.00005 -0.00071 -0.00001 -0.00071 1.97277 A24 1.85910 -0.00009 -0.00268 0.00020 -0.00247 1.85663 A25 1.85716 -0.00005 -0.00197 -0.00042 -0.00239 1.85477 A26 1.95428 0.00011 0.00268 0.00014 0.00278 1.95705 A27 1.95231 -0.00011 0.00104 -0.00183 -0.00085 1.95146 A28 1.85999 0.00009 0.00158 0.00211 0.00358 1.86356 A29 1.92080 -0.00005 0.00028 -0.00066 -0.00038 1.92042 A30 1.92117 -0.00028 0.00021 -0.00225 -0.00204 1.91913 A31 1.93317 -0.00007 -0.00026 -0.00102 -0.00128 1.93190 A32 1.86322 0.00015 -0.00132 0.00041 -0.00091 1.86231 A33 1.91036 0.00010 0.00044 0.00183 0.00227 1.91263 A34 1.91381 0.00015 0.00061 0.00177 0.00239 1.91620 A35 1.94358 -0.00009 0.00086 -0.00097 -0.00012 1.94346 A36 1.94678 -0.00041 0.00111 -0.00359 -0.00249 1.94429 A37 1.91831 0.00038 -0.00275 0.00358 0.00084 1.91914 A38 1.88833 0.00026 -0.00021 0.00253 0.00231 1.89064 A39 1.88673 -0.00012 0.00080 -0.00087 -0.00006 1.88667 A40 1.87784 -0.00001 0.00022 -0.00062 -0.00041 1.87744 A41 2.18947 -0.00048 0.00203 -0.00176 0.00027 2.18974 A42 2.05298 0.00038 -0.00167 0.00156 -0.00012 2.05286 A43 2.04073 0.00010 -0.00036 0.00021 -0.00017 2.04056 A44 2.02401 -0.00028 0.00007 -0.00226 -0.00218 2.02182 A45 2.14738 0.00034 -0.00059 0.00245 0.00188 2.14926 A46 2.11178 -0.00005 0.00048 -0.00021 0.00026 2.11205 A47 2.10911 -0.00054 -0.00010 -0.00243 -0.00252 2.10659 A48 1.92375 0.00041 -0.00028 0.00090 0.00046 1.92420 A49 2.25017 0.00013 0.00044 0.00126 0.00172 2.25188 A50 2.10679 0.00008 -0.00142 0.00136 -0.00003 2.10676 A51 1.95042 -0.00021 -0.00016 -0.00053 -0.00079 1.94963 A52 2.22590 0.00013 0.00155 -0.00087 0.00071 2.22662 A53 2.10305 -0.00032 -0.00047 -0.00263 -0.00310 2.09995 A54 2.17073 0.00030 0.00089 0.00218 0.00308 2.17381 A55 2.00902 0.00001 -0.00044 0.00056 0.00010 2.00912 A56 1.96065 0.00041 -0.00009 0.00129 0.00104 1.96169 A57 2.17765 -0.00018 0.00143 0.00088 0.00225 2.17990 A58 2.14487 -0.00023 -0.00132 -0.00203 -0.00340 2.14147 A59 2.17176 -0.00018 0.00134 -0.00154 -0.00021 2.17155 A60 2.01231 -0.00006 0.00014 -0.00039 -0.00025 2.01206 A61 2.09912 0.00024 -0.00147 0.00193 0.00045 2.09957 D1 -3.10875 -0.00047 -0.00312 -0.01521 -0.01836 -3.12711 D2 0.01514 -0.00068 -0.00157 -0.03035 -0.03194 -0.01680 D3 -0.01697 0.00061 0.00042 0.03021 0.03064 0.01366 D4 3.13066 0.00021 0.00299 0.00496 0.00795 3.13861 D5 3.12618 -0.00009 -0.00097 -0.00379 -0.00476 3.12142 D6 1.04389 0.00002 0.00022 -0.00583 -0.00557 1.03832 D7 -1.07162 -0.00008 -0.00208 -0.00346 -0.00559 -1.07721 D8 0.00330 -0.00083 -0.00584 -0.03606 -0.04189 -0.03859 D9 -3.13378 -0.00043 -0.00306 -0.03240 -0.03547 3.11394 D10 -3.05117 -0.00055 -0.00382 -0.01723 -0.02105 -3.07222 D11 0.09494 -0.00015 -0.00104 -0.01358 -0.01463 0.08031 D12 1.41890 -0.00008 -0.00062 -0.00092 -0.00154 1.41736 D13 -2.71051 0.00003 0.00037 -0.00061 -0.00025 -2.71075 D14 -0.73102 0.00007 -0.00005 0.00168 0.00163 -0.72939 D15 -1.66247 -0.00016 -0.00179 -0.00771 -0.00950 -1.67197 D16 0.49130 -0.00005 -0.00080 -0.00740 -0.00820 0.48310 D17 2.47079 -0.00002 -0.00122 -0.00511 -0.00632 2.46447 D18 0.06582 -0.00006 0.00030 -0.00425 -0.00398 0.06184 D19 -3.08813 -0.00023 -0.00322 -0.00750 -0.01070 -3.09883 D20 -3.13202 0.00003 0.00143 0.00210 0.00348 -3.12854 D21 -0.00278 -0.00014 -0.00208 -0.00114 -0.00324 -0.00601 D22 3.10129 -0.00031 0.00187 -0.01643 -0.01456 3.08673 D23 -0.04621 0.00008 -0.00073 0.00829 0.00757 -0.03864 D24 0.01465 -0.00039 0.00085 -0.02265 -0.02182 -0.00716 D25 -3.13284 0.00000 -0.00175 0.00206 0.00031 -3.13253 D26 -0.00362 0.00002 -0.00043 0.00185 0.00142 -0.00219 D27 3.13511 0.00025 -0.00012 0.01085 0.01073 -3.13735 D28 -3.13087 0.00030 0.00322 0.00536 0.00858 -3.12229 D29 0.00631 -0.00009 0.00050 0.00180 0.00231 0.00861 D30 0.00273 0.00005 0.00063 -0.00339 -0.00276 -0.00004 D31 -3.13602 -0.00017 0.00032 -0.01233 -0.01201 3.13516 D32 -0.00484 -0.00006 -0.00096 0.00134 0.00037 -0.00447 D33 3.13799 -0.00000 -0.00011 0.00218 0.00206 3.14005 D34 3.12948 0.00006 0.00462 -0.00580 -0.00118 3.12830 D35 -1.01001 0.00006 0.00517 -0.00569 -0.00052 -1.01053 D36 0.99603 0.00002 0.00557 -0.00657 -0.00100 0.99503 D37 -1.04174 0.00004 0.00529 -0.00483 0.00046 -1.04128 D38 1.10196 0.00004 0.00584 -0.00472 0.00112 1.10308 D39 3.10800 0.00000 0.00624 -0.00560 0.00064 3.10864 D40 1.01744 -0.00006 0.00370 -0.00642 -0.00272 1.01472 D41 -3.12205 -0.00006 0.00425 -0.00630 -0.00206 -3.12411 D42 -1.11600 -0.00010 0.00465 -0.00719 -0.00254 -1.11855 D43 1.63218 -0.00026 0.00005 -0.03526 -0.03520 1.59699 D44 -1.48806 -0.00000 -0.00179 -0.01697 -0.01876 -1.50683 D45 -0.48883 -0.00027 -0.00051 -0.03426 -0.03476 -0.52359 D46 2.67410 -0.00002 -0.00235 -0.01597 -0.01833 2.65578 D47 -2.52584 -0.00045 -0.00111 -0.03584 -0.03694 -2.56278 D48 0.63709 -0.00020 -0.00294 -0.01756 -0.02051 0.61659 D49 -3.04541 0.00013 -0.00170 0.01574 0.01403 -3.03138 D50 0.12765 0.00010 -0.00080 0.01108 0.01027 0.13792 D51 1.13747 0.00012 0.00031 0.01538 0.01574 1.15321 D52 -1.97265 0.00009 0.00121 0.01072 0.01198 -1.96067 D53 -0.94907 0.00001 -0.00400 0.01386 0.00981 -0.93926 D54 2.22399 -0.00002 -0.00311 0.00920 0.00605 2.23005 D55 2.08906 -0.00007 0.00053 -0.00219 -0.00167 2.08740 D56 -1.05515 0.00014 0.00081 0.00603 0.00683 -1.04831 D57 -2.14518 -0.00008 -0.00078 -0.00344 -0.00422 -2.14940 D58 0.99380 0.00013 -0.00051 0.00478 0.00428 0.99807 D59 -0.02577 -0.00012 -0.00004 -0.00339 -0.00343 -0.02920 D60 3.11321 0.00009 0.00024 0.00483 0.00507 3.11828 D61 -1.00219 -0.00002 -0.00239 0.00819 0.00580 -0.99639 D62 2.15388 0.00018 0.00170 0.01199 0.01368 2.16756 D63 1.10939 -0.00003 -0.00133 0.00826 0.00694 1.11634 D64 -2.01773 0.00017 0.00276 0.01206 0.01483 -2.00290 D65 -3.09252 -0.00005 -0.00215 0.00755 0.00540 -3.08712 D66 0.06354 0.00014 0.00194 0.01134 0.01329 0.07683 D67 0.01598 -0.00037 -0.00290 -0.01160 -0.01451 0.00147 D68 3.12889 -0.00034 -0.00370 -0.00731 -0.01103 3.11786 D69 -3.12088 0.00005 0.00001 -0.00776 -0.00775 -3.12863 D70 -0.00797 0.00008 -0.00080 -0.00348 -0.00427 -0.01224 D71 -0.00985 0.00058 0.00230 0.02333 0.02563 0.01579 D72 3.11835 0.00040 -0.00146 0.01983 0.01834 3.13669 D73 3.11221 0.00034 0.00399 0.00657 0.01054 3.12276 D74 -0.04277 0.00016 0.00022 0.00307 0.00325 -0.03953 D75 3.11904 0.00002 0.00021 0.00625 0.00646 3.12550 D76 -0.02384 -0.00004 -0.00068 0.00537 0.00469 -0.01915 D77 0.00739 -0.00001 0.00107 0.00187 0.00293 0.01032 D78 -3.13549 -0.00007 0.00018 0.00099 0.00116 -3.13433 Item Value Threshold Converged? Maximum Force 0.001309 0.002500 YES RMS Force 0.000302 0.001667 YES Maximum Displacement 0.081455 0.010000 NO RMS Displacement 0.022611 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.823655 0.000000 3 N 6.835205 9.560035 0.000000 4 N 2.517611 5.860355 4.394783 0.000000 5 N 7.042526 9.251619 2.289084 4.900906 0.000000 6 N 5.719852 7.559607 4.110962 4.223405 2.385754 7 C 3.665200 1.408333 8.302060 4.571268 7.964853 8 C 2.827195 2.344604 7.790533 3.759842 7.877251 9 C 3.946382 7.115933 2.930801 1.485263 3.779453 10 C 8.139440 9.682395 4.716130 6.470013 2.429626 11 C 4.042985 4.866675 5.016991 2.521006 5.398505 12 C 6.823096 8.719665 3.513856 5.009045 1.335621 13 C 6.134073 8.684314 1.359418 3.819841 1.342129 14 C 1.748344 3.713700 6.508628 2.295206 6.712623 15 C 2.568263 4.640411 5.220075 1.402143 5.565197 16 C 4.733928 7.431345 2.444810 2.498513 2.404852 17 C 1.691274 6.038166 5.282321 1.328721 5.685351 18 C 4.559868 6.859000 3.651932 2.894224 2.704764 19 H 5.500407 0.969629 10.045743 6.511707 9.532824 20 H 7.836342 10.441046 1.012619 5.401281 2.427793 21 H 6.575805 9.461614 1.007835 4.119975 3.236085 22 H 3.400009 2.092764 8.494385 4.678354 8.002307 23 H 4.099461 2.092236 7.688354 4.409662 7.204063 24 H 2.889802 2.546190 8.625312 4.400654 8.794554 25 H 3.680632 2.548267 7.850169 4.122408 8.095274 26 H 4.201088 7.933046 3.020190 2.080197 4.169510 27 H 4.544768 7.251463 2.858820 2.078197 4.113825 28 H 8.368449 9.337836 5.383438 6.793642 3.146595 29 H 8.258255 9.980312 5.400604 6.827665 3.165845 30 H 8.962145 10.605166 4.647127 7.115588 2.512720 31 H 4.625756 5.379677 4.434677 2.825468 4.514044 32 H 4.606488 5.683106 4.827412 2.872040 5.645010 33 H 4.400230 4.081457 6.040411 3.415322 6.271818 34 H 2.475884 7.054069 5.219336 2.119854 5.682362 35 H 3.681535 5.974957 4.582306 2.545151 3.796430 6 7 8 9 10 6 N 0.000000 7 C 6.251967 0.000000 8 C 6.483973 1.540417 0.000000 9 C 3.807742 5.827299 5.109321 0.000000 10 C 2.431229 8.460347 8.797052 5.718632 0.000000 11 C 4.822586 3.870362 3.230636 2.994154 6.801219 12 C 1.348402 7.437044 7.585428 4.215923 1.502727 13 C 2.754038 7.385320 7.066433 2.542610 3.665185 14 C 5.467308 2.546126 1.501799 3.710675 7.838716 15 C 4.665431 3.439417 2.593913 2.546957 6.929629 16 C 2.410103 6.096880 5.743561 1.510381 4.208695 17 C 4.762956 4.746944 3.924924 2.459729 7.077055 18 C 1.332619 5.498958 5.474919 2.569329 3.640439 19 H 7.713273 1.955241 3.211890 7.717693 9.725843 20 H 4.623442 9.198140 8.740744 3.942394 4.709772 21 H 4.787506 8.237093 7.549918 2.655680 5.663153 22 H 6.087719 1.102288 2.175661 5.976072 8.333133 23 H 5.520306 1.102229 2.176731 5.470653 7.609862 24 H 7.367924 2.147662 1.094817 5.827989 9.729708 25 H 6.925526 2.155627 1.094982 5.320824 9.139414 26 H 4.421789 6.636970 5.816344 1.096673 6.200544 27 H 4.484483 6.070408 5.244935 1.095844 6.205904 28 H 2.731844 8.206057 8.696055 6.180903 1.095940 29 H 2.710961 8.735020 9.131759 6.182248 1.095434 30 H 3.343754 9.387218 9.642716 6.184938 1.090473 31 H 3.993869 4.320896 4.007543 2.910302 5.810990 32 H 5.498174 4.795857 3.935980 3.047539 7.329046 33 H 5.500725 3.309773 2.809146 4.066053 7.449518 34 H 4.934351 5.752986 4.975950 2.719171 7.111059 35 H 2.052668 4.587609 4.625577 2.815470 4.483197 11 12 13 14 15 11 C 0.000000 12 C 5.488181 0.000000 13 C 4.500581 2.298029 0.000000 14 C 2.574730 6.523073 5.811786 0.000000 15 C 1.498055 5.545671 4.594276 1.371115 0.000000 16 C 3.508801 2.706006 1.420429 4.448230 3.308975 17 C 3.690038 5.670079 4.678340 2.458811 2.295723 18 C 3.783799 2.270653 2.373127 4.316479 3.447052 19 H 5.496426 8.887856 9.088789 4.467774 5.329116 20 H 5.880548 3.760257 2.033094 7.488948 6.187663 21 H 4.788987 4.380858 2.099912 6.252852 4.964035 22 H 4.515585 7.361067 7.487957 2.801553 3.801678 23 H 3.370038 6.647084 6.726913 2.791267 3.252901 24 H 4.208299 8.504921 7.939181 2.145282 3.415842 25 H 2.969488 7.915548 7.244240 2.134821 2.805635 26 H 3.988872 4.724914 2.915081 4.350968 3.364354 27 H 2.665114 4.731216 2.829574 3.984922 2.692580 28 H 6.779792 2.141859 4.294730 7.897650 7.040708 29 H 7.433922 2.140546 4.310614 8.155816 7.370829 30 H 7.407507 2.145978 3.853517 8.640953 7.633945 31 H 1.094740 4.559218 3.781160 3.306624 2.153336 32 H 1.096402 5.976162 4.613662 3.260060 2.155192 33 H 1.091130 6.238280 5.482895 2.708531 2.133223 34 H 4.625307 5.732164 4.696216 3.531029 3.317268 35 H 3.569300 3.246529 3.383914 3.514615 2.929004 16 17 18 19 20 16 C 0.000000 17 C 3.351268 0.000000 18 C 1.391515 3.499685 0.000000 19 H 7.872426 6.687306 7.162387 0.000000 20 H 3.335141 6.280345 4.405854 10.892399 0.000000 21 H 2.729259 5.015004 4.086686 10.030543 1.733142 22 H 6.155802 4.595789 5.399286 2.353600 9.398635 23 H 5.533802 4.832596 4.882636 2.366384 8.529201 24 H 6.580909 4.288526 6.328994 3.442169 9.600299 25 H 6.019734 4.542269 5.911592 3.455944 8.769388 26 H 2.175305 2.549388 3.254115 8.567868 3.992697 27 H 2.170720 3.231867 3.332160 7.900092 3.819818 28 H 4.693087 7.469360 3.977323 9.296025 5.408196 29 H 4.699227 7.246683 3.966226 9.984350 5.438435 30 H 4.708557 7.783188 4.415282 10.678630 4.407216 31 H 2.944059 4.060278 3.129180 5.862814 5.223521 32 H 3.816273 4.082655 4.425690 6.379584 5.660894 33 H 4.501053 4.428491 4.576931 4.704101 6.864712 34 H 3.520723 1.083195 3.755822 7.673563 6.176830 35 H 2.159673 2.924859 1.092634 6.280166 5.407760 21 22 23 24 25 21 H 0.000000 22 H 8.487115 0.000000 23 H 7.712084 1.776528 0.000000 24 H 8.325156 2.499990 3.064253 0.000000 25 H 7.548940 3.069148 2.516309 1.752815 0.000000 26 H 2.602765 6.696496 6.390383 6.399603 6.086919 27 H 2.355237 6.403541 5.671823 6.002316 5.228859 28 H 6.294176 8.123312 7.283486 9.666392 8.995411 29 H 6.326209 8.470635 7.955458 10.000569 9.587658 30 H 5.644844 9.316415 8.518317 10.591986 9.919369 31 H 4.406459 4.867806 3.591217 5.045798 3.854760 32 H 4.419248 5.486691 4.383508 4.794576 3.498634 33 H 5.837353 4.153192 2.796313 3.821887 2.305168 34 H 4.964139 5.495351 5.835887 5.260363 5.614895 35 H 4.869434 4.383593 4.083646 5.423815 5.199233 26 27 28 29 30 26 H 0.000000 27 H 1.759899 0.000000 28 H 6.807221 6.595635 0.000000 29 H 6.564973 6.813533 1.758161 0.000000 30 H 6.589496 6.568668 1.786464 1.788292 0.000000 31 H 3.997140 2.660396 5.746655 6.505278 6.398460 32 H 3.915437 2.356808 7.382313 8.029365 7.810519 33 H 5.049720 3.743064 7.287862 8.082596 8.101486 34 H 2.387340 3.613612 7.642322 7.181710 7.760317 35 H 3.511222 3.640626 4.693409 4.674022 5.358297 31 32 33 34 35 31 H 0.000000 32 H 1.776323 0.000000 33 H 1.769509 1.764907 0.000000 34 H 4.885028 4.924221 5.442385 0.000000 35 H 3.137321 4.375397 4.232714 3.344374 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.569133 -1.221170 -1.534225 2 8 0 4.973301 2.326398 0.679906 3 7 0 -3.675722 -1.713087 1.200702 4 7 0 0.512308 -1.394656 -0.092789 5 7 0 -4.054608 0.345383 0.273851 6 7 0 -2.380789 1.574179 -0.900972 7 6 0 3.776280 1.795703 0.161348 8 6 0 3.819239 0.293478 0.499517 9 6 0 -0.879812 -1.704650 0.321833 10 6 0 -4.612244 2.512113 -0.673462 11 6 0 1.019498 -0.160602 2.046216 12 6 0 -3.628000 1.405942 -0.416877 13 6 0 -3.184238 -0.647563 0.514322 14 6 0 2.605201 -0.461876 0.040220 15 6 0 1.406983 -0.642572 0.681763 16 6 0 -1.841667 -0.570669 0.056928 17 6 0 0.990480 -1.769595 -1.274429 18 6 0 -1.525006 0.583030 -0.653718 19 1 0 5.014659 3.274564 0.481280 20 1 0 -4.640075 -1.663183 1.505546 21 1 0 -3.122834 -2.500875 1.499762 22 1 0 3.696508 1.929055 -0.929932 23 1 0 2.883267 2.255281 0.615470 24 1 0 4.724346 -0.128183 0.050512 25 1 0 3.932455 0.182866 1.582999 26 1 0 -1.164240 -2.620469 -0.210207 27 1 0 -0.833578 -1.958951 1.386759 28 1 0 -4.252849 3.445708 -0.225889 29 1 0 -4.699662 2.692483 -1.750402 30 1 0 -5.589883 2.261396 -0.260551 31 1 0 0.110712 0.448733 2.010519 32 1 0 0.846193 -0.998234 2.732098 33 1 0 1.820310 0.449437 2.467069 34 1 0 0.410773 -2.347963 -1.983471 35 1 0 -0.517239 0.726710 -1.050721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6395625 0.1914064 0.1721107 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.9822360143 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70424090 A.U. after 11 cycles Convg = 0.7584D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001483376 RMS 0.000322441 Step number 5 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D-01 RLast= 1.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00571 0.00882 0.00965 0.01122 Eigenvalues --- 0.01188 0.01381 0.01429 0.01448 0.01624 Eigenvalues --- 0.01708 0.01771 0.01786 0.02003 0.02033 Eigenvalues --- 0.02097 0.02178 0.02228 0.02324 0.02634 Eigenvalues --- 0.02907 0.03890 0.04052 0.05125 0.05475 Eigenvalues --- 0.05546 0.05911 0.06499 0.07263 0.07481 Eigenvalues --- 0.07512 0.07744 0.09600 0.10278 0.10890 Eigenvalues --- 0.13045 0.13296 0.13437 0.15835 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16040 0.16145 0.21796 Eigenvalues --- 0.21996 0.22341 0.23207 0.24051 0.24375 Eigenvalues --- 0.24964 0.24974 0.24990 0.24994 0.24998 Eigenvalues --- 0.25000 0.25203 0.26683 0.28358 0.31138 Eigenvalues --- 0.32237 0.33048 0.33965 0.34279 0.34412 Eigenvalues --- 0.34502 0.34522 0.34538 0.34623 0.34661 Eigenvalues --- 0.34685 0.34695 0.34706 0.34720 0.34769 Eigenvalues --- 0.35027 0.36009 0.38172 0.40899 0.41805 Eigenvalues --- 0.42140 0.43199 0.44079 0.45326 0.50305 Eigenvalues --- 0.51271 0.51381 0.52197 0.53116 0.53855 Eigenvalues --- 0.55124 0.61128 0.63381 0.647311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.73323 0.40617 -0.10466 -0.06318 0.02844 Cosine: 0.922 > 0.500 Length: 1.003 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01764302 RMS(Int)= 0.00016874 Iteration 2 RMS(Cart)= 0.00025246 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30389 0.00006 -0.00036 0.00174 0.00137 3.30527 R2 3.19604 0.00037 -0.00037 0.00138 0.00101 3.19706 R3 2.66136 0.00063 -0.00011 -0.00067 -0.00079 2.66058 R4 1.83233 0.00004 0.00013 -0.00007 0.00007 1.83240 R5 2.56893 -0.00105 -0.00041 -0.00082 -0.00123 2.56770 R6 1.91357 -0.00148 -0.00165 0.00117 -0.00048 1.91309 R7 1.90453 -0.00132 -0.00152 0.00079 -0.00072 1.90381 R8 2.80674 -0.00082 0.00013 0.00126 0.00139 2.80813 R9 2.64967 -0.00121 -0.00048 0.00048 0.00000 2.64967 R10 2.51092 -0.00017 0.00019 -0.00051 -0.00031 2.51061 R11 2.52396 0.00002 0.00004 0.00043 0.00047 2.52443 R12 2.53626 -0.00012 0.00031 0.00002 0.00033 2.53658 R13 2.54811 -0.00040 0.00047 -0.00096 -0.00050 2.54762 R14 2.51829 -0.00053 0.00083 -0.00096 -0.00014 2.51815 R15 2.91097 -0.00030 0.00047 -0.00038 0.00009 2.91105 R16 2.08302 -0.00003 -0.00004 0.00018 0.00014 2.08316 R17 2.08291 0.00001 -0.00017 0.00048 0.00031 2.08322 R18 2.83799 -0.00069 0.00024 -0.00171 -0.00147 2.83652 R19 2.06890 0.00010 -0.00014 0.00028 0.00014 2.06904 R20 2.06922 -0.00009 0.00004 -0.00035 -0.00031 2.06891 R21 2.85421 -0.00006 0.00018 -0.00164 -0.00147 2.85274 R22 2.07241 0.00010 -0.00008 0.00008 -0.00001 2.07240 R23 2.07085 0.00011 -0.00011 0.00004 -0.00007 2.07078 R24 2.83974 -0.00072 0.00076 -0.00173 -0.00097 2.83877 R25 2.07103 -0.00014 0.00002 -0.00025 -0.00023 2.07080 R26 2.07007 -0.00005 0.00006 -0.00018 -0.00012 2.06995 R27 2.06070 0.00008 -0.00001 -0.00005 -0.00006 2.06063 R28 2.83091 -0.00031 0.00017 -0.00065 -0.00047 2.83044 R29 2.06876 0.00006 -0.00005 -0.00011 -0.00017 2.06859 R30 2.07190 0.00010 -0.00010 0.00017 0.00007 2.07197 R31 2.06194 -0.00016 0.00008 -0.00023 -0.00016 2.06178 R32 2.68422 -0.00023 -0.00014 0.00027 0.00014 2.68436 R33 2.59103 -0.00002 0.00031 -0.00052 -0.00021 2.59083 R34 2.62958 0.00019 -0.00011 0.00041 0.00030 2.62988 R35 2.04694 -0.00098 -0.00077 -0.00010 -0.00088 2.04607 R36 2.06478 -0.00138 -0.00054 -0.00062 -0.00116 2.06362 A1 1.59255 -0.00065 -0.00061 -0.00061 -0.00121 1.59134 A2 1.90637 -0.00023 0.00127 -0.00180 -0.00053 1.90584 A3 2.04618 0.00021 -0.00049 0.00038 -0.00016 2.04601 A4 2.17021 -0.00029 0.00082 -0.00112 -0.00035 2.16986 A5 2.06194 0.00008 -0.00019 0.00013 -0.00011 2.06183 A6 2.16013 -0.00015 0.00011 -0.00062 -0.00052 2.15961 A7 2.12547 0.00009 0.00056 -0.00018 0.00037 2.12585 A8 1.99653 0.00006 -0.00070 0.00072 0.00003 1.99656 A9 2.06348 0.00027 -0.00005 0.00052 0.00046 2.06394 A10 2.02037 0.00041 -0.00030 0.00132 0.00099 2.02136 A11 1.83687 0.00027 -0.00037 0.00133 0.00096 1.83783 A12 1.96108 -0.00004 0.00045 -0.00024 0.00023 1.96131 A13 1.96038 -0.00002 -0.00004 0.00134 0.00132 1.96170 A14 1.91488 -0.00026 0.00051 -0.00218 -0.00168 1.91320 A15 1.91640 -0.00007 -0.00017 -0.00061 -0.00079 1.91561 A16 1.87425 0.00011 -0.00040 0.00024 -0.00014 1.87410 A17 1.98320 -0.00029 0.00097 -0.00139 -0.00041 1.98278 A18 1.88453 0.00030 -0.00032 0.00154 0.00122 1.88575 A19 1.89507 0.00000 0.00022 -0.00148 -0.00126 1.89381 A20 1.92748 -0.00003 -0.00023 0.00047 0.00024 1.92773 A21 1.91282 0.00012 -0.00099 0.00123 0.00024 1.91306 A22 1.85608 -0.00009 0.00033 -0.00035 -0.00002 1.85606 A23 1.97277 -0.00015 -0.00014 -0.00051 -0.00065 1.97211 A24 1.85663 -0.00004 -0.00097 -0.00008 -0.00106 1.85557 A25 1.85477 0.00017 -0.00044 0.00029 -0.00016 1.85461 A26 1.95705 0.00018 0.00034 0.00154 0.00188 1.95894 A27 1.95146 -0.00007 0.00050 -0.00114 -0.00064 1.95082 A28 1.86356 -0.00009 0.00067 -0.00009 0.00058 1.86415 A29 1.92042 -0.00019 0.00002 -0.00088 -0.00086 1.91956 A30 1.91913 0.00006 0.00046 -0.00078 -0.00033 1.91881 A31 1.93190 0.00016 0.00001 0.00002 0.00003 1.93193 A32 1.86231 0.00017 -0.00086 0.00169 0.00083 1.86314 A33 1.91263 -0.00004 0.00012 0.00024 0.00036 1.91300 A34 1.91620 -0.00016 0.00022 -0.00023 -0.00001 1.91618 A35 1.94346 -0.00024 0.00033 -0.00160 -0.00127 1.94220 A36 1.94429 0.00011 0.00083 -0.00108 -0.00025 1.94404 A37 1.91914 0.00019 -0.00137 0.00260 0.00122 1.92036 A38 1.89064 0.00003 -0.00018 0.00091 0.00073 1.89137 A39 1.88667 -0.00005 0.00039 -0.00096 -0.00057 1.88610 A40 1.87744 -0.00003 0.00001 0.00016 0.00016 1.87760 A41 2.18974 -0.00041 -0.00002 -0.00083 -0.00087 2.18888 A42 2.05286 0.00029 -0.00025 0.00094 0.00070 2.05357 A43 2.04056 0.00012 0.00028 -0.00012 0.00018 2.04074 A44 2.02182 0.00011 0.00013 -0.00060 -0.00048 2.02134 A45 2.14926 0.00001 -0.00045 0.00112 0.00066 2.14992 A46 2.11205 -0.00012 0.00039 -0.00062 -0.00024 2.11181 A47 2.10659 -0.00024 -0.00025 -0.00090 -0.00115 2.10544 A48 1.92420 0.00033 0.00044 0.00046 0.00091 1.92511 A49 2.25188 -0.00009 -0.00007 0.00055 0.00047 2.25235 A50 2.10676 -0.00015 -0.00034 0.00017 -0.00019 2.10657 A51 1.94963 -0.00001 -0.00001 -0.00040 -0.00040 1.94923 A52 2.22662 0.00016 0.00042 0.00020 0.00061 2.22723 A53 2.09995 0.00021 0.00005 -0.00053 -0.00049 2.09946 A54 2.17381 -0.00016 0.00027 0.00020 0.00046 2.17427 A55 2.00912 -0.00005 -0.00033 0.00039 0.00006 2.00918 A56 1.96169 0.00029 0.00087 -0.00006 0.00080 1.96249 A57 2.17990 -0.00047 0.00017 -0.00095 -0.00080 2.17911 A58 2.14147 0.00019 -0.00099 0.00113 0.00012 2.14159 A59 2.17155 -0.00010 0.00036 -0.00077 -0.00042 2.17113 A60 2.01206 -0.00005 0.00053 -0.00099 -0.00046 2.01161 A61 2.09957 0.00015 -0.00088 0.00175 0.00087 2.10044 D1 -3.12711 0.00042 0.00683 0.00202 0.00887 -3.11824 D2 -0.01680 0.00068 0.01152 0.00518 0.01671 -0.00009 D3 0.01366 -0.00077 -0.01036 -0.00900 -0.01936 -0.00569 D4 3.13861 -0.00012 -0.00344 -0.00024 -0.00368 3.13493 D5 3.12142 -0.00011 0.00058 -0.00425 -0.00368 3.11775 D6 1.03832 0.00006 -0.00002 -0.00231 -0.00236 1.03596 D7 -1.07721 -0.00004 0.00009 -0.00343 -0.00331 -1.08051 D8 -0.03859 -0.00015 0.00369 -0.02140 -0.01772 -0.05631 D9 3.11394 -0.00005 -0.00124 -0.01127 -0.01250 3.10144 D10 -3.07222 -0.00015 0.00376 -0.01472 -0.01097 -3.08320 D11 0.08031 -0.00005 -0.00116 -0.00459 -0.00576 0.07455 D12 1.41736 -0.00015 0.00006 -0.00584 -0.00577 1.41159 D13 -2.71075 -0.00005 -0.00029 -0.00428 -0.00457 -2.71532 D14 -0.72939 -0.00009 -0.00017 -0.00429 -0.00445 -0.73384 D15 -1.67197 -0.00003 0.00104 -0.00406 -0.00303 -1.67500 D16 0.48310 0.00007 0.00069 -0.00251 -0.00183 0.48128 D17 2.46447 0.00003 0.00081 -0.00252 -0.00171 2.46275 D18 0.06184 -0.00008 0.00037 -0.00328 -0.00289 0.05894 D19 -3.09883 -0.00004 0.00323 -0.00487 -0.00162 -3.10045 D20 -3.12854 -0.00019 -0.00048 -0.00496 -0.00544 -3.13398 D21 -0.00601 -0.00015 0.00237 -0.00655 -0.00417 -0.01018 D22 3.08673 0.00056 0.00579 0.00897 0.01477 3.10149 D23 -0.03864 -0.00007 -0.00098 0.00046 -0.00051 -0.03915 D24 -0.00716 0.00068 0.00665 0.01062 0.01729 0.01012 D25 -3.13253 0.00004 -0.00011 0.00211 0.00201 -3.13052 D26 -0.00219 0.00007 0.00044 0.00262 0.00307 0.00088 D27 -3.13735 -0.00010 -0.00347 0.00321 -0.00026 -3.13761 D28 -3.12229 0.00006 -0.00317 0.00763 0.00447 -3.11782 D29 0.00861 -0.00004 0.00164 -0.00226 -0.00061 0.00800 D30 -0.00004 -0.00004 -0.00167 -0.00116 -0.00283 -0.00286 D31 3.13516 0.00012 0.00222 -0.00174 0.00048 3.13564 D32 -0.00447 -0.00000 0.00082 -0.00066 0.00015 -0.00432 D33 3.14005 0.00006 0.00012 0.00259 0.00271 -3.14043 D34 3.12830 0.00003 0.00135 -0.00119 0.00017 3.12847 D35 -1.01053 0.00003 0.00148 -0.00038 0.00109 -1.00944 D36 0.99503 0.00007 0.00181 -0.00075 0.00106 0.99609 D37 -1.04128 -0.00000 0.00196 -0.00186 0.00010 -1.04118 D38 1.10308 -0.00001 0.00209 -0.00106 0.00102 1.10410 D39 3.10864 0.00004 0.00242 -0.00142 0.00099 3.10963 D40 1.01472 -0.00006 0.00168 -0.00323 -0.00154 1.01317 D41 -3.12411 -0.00007 0.00181 -0.00243 -0.00062 -3.12473 D42 -1.11855 -0.00002 0.00214 -0.00280 -0.00065 -1.11920 D43 1.59699 0.00007 0.00582 -0.02087 -0.01506 1.58193 D44 -1.50683 -0.00025 0.00015 -0.02468 -0.02453 -1.53135 D45 -0.52359 -0.00009 0.00573 -0.02225 -0.01653 -0.54012 D46 2.65578 -0.00042 0.00005 -0.02606 -0.02600 2.62978 D47 -2.56278 -0.00004 0.00605 -0.02284 -0.01679 -2.57958 D48 0.61659 -0.00036 0.00038 -0.02665 -0.02626 0.59033 D49 -3.03138 0.00007 -0.00293 0.01506 0.01213 -3.01925 D50 0.13792 0.00006 -0.00208 0.01265 0.01057 0.14849 D51 1.15321 0.00010 -0.00180 0.01441 0.01261 1.16582 D52 -1.96067 0.00009 -0.00095 0.01201 0.01105 -1.94962 D53 -0.93926 0.00013 -0.00325 0.01424 0.01100 -0.92826 D54 2.23005 0.00013 -0.00239 0.01184 0.00945 2.23949 D55 2.08740 0.00001 0.00186 -0.00000 0.00186 2.08926 D56 -1.04831 -0.00014 -0.00171 0.00054 -0.00118 -1.04949 D57 -2.14940 0.00014 0.00110 0.00106 0.00217 -2.14724 D58 0.99807 -0.00001 -0.00248 0.00161 -0.00087 0.99720 D59 -0.02920 0.00009 0.00169 0.00027 0.00195 -0.02725 D60 3.11828 -0.00007 -0.00189 0.00081 -0.00108 3.11719 D61 -0.99639 0.00006 0.00030 0.00710 0.00739 -0.98900 D62 2.16756 0.00001 -0.00306 0.00897 0.00591 2.17347 D63 1.11634 0.00001 0.00088 0.00640 0.00727 1.12361 D64 -2.00290 -0.00004 -0.00248 0.00827 0.00579 -1.99711 D65 -3.08712 0.00016 0.00050 0.00761 0.00811 -3.07901 D66 0.07683 0.00011 -0.00286 0.00948 0.00663 0.08346 D67 0.00147 -0.00011 0.00361 -0.01218 -0.00857 -0.00710 D68 3.11786 -0.00010 0.00284 -0.00999 -0.00715 3.11071 D69 -3.12863 -0.00001 -0.00155 -0.00154 -0.00310 -3.13173 D70 -0.01224 -0.00000 -0.00232 0.00064 -0.00168 -0.01392 D71 0.01579 -0.00043 -0.00991 -0.00037 -0.01027 0.00552 D72 3.13669 -0.00038 -0.00680 -0.00210 -0.00890 3.12779 D73 3.12276 -0.00014 -0.00474 0.00310 -0.00162 3.12114 D74 -0.03953 -0.00009 -0.00163 0.00137 -0.00024 -0.03977 D75 3.12550 0.00004 0.00026 0.00315 0.00341 3.12891 D76 -0.01915 -0.00003 0.00098 -0.00025 0.00073 -0.01842 D77 0.01032 0.00003 0.00106 0.00087 0.00193 0.01226 D78 -3.13433 -0.00004 0.00179 -0.00253 -0.00074 -3.13507 Item Value Threshold Converged? Maximum Force 0.001483 0.002500 YES RMS Force 0.000322 0.001667 YES Maximum Displacement 0.065120 0.010000 NO RMS Displacement 0.017641 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.816430 0.000000 3 N 6.840091 9.561993 0.000000 4 N 2.518611 5.862099 4.394216 0.000000 5 N 7.054657 9.247740 2.288330 4.899812 0.000000 6 N 5.736786 7.559067 4.109929 4.223168 2.385210 7 C 3.655046 1.407916 8.309426 4.574159 7.967964 8 C 2.826259 2.345180 7.783154 3.758846 7.866926 9 C 3.948456 7.121906 2.930297 1.485996 3.778611 10 C 8.156697 9.674580 4.715630 6.469006 2.429901 11 C 4.044085 4.883000 5.003065 2.520654 5.378035 12 C 6.839089 8.715270 3.513533 5.008710 1.335872 13 C 6.142677 8.683593 1.358768 3.818788 1.342302 14 C 1.749071 3.713046 6.504107 2.294807 6.706793 15 C 2.569604 4.646719 5.213694 1.402145 5.556163 16 C 4.742235 7.434055 2.444743 2.497933 2.404905 17 C 1.691810 6.031216 5.286350 1.328555 5.689611 18 C 4.573648 6.862273 3.651707 2.894381 2.704798 19 H 5.488614 0.969664 10.054995 6.514370 9.535948 20 H 7.841980 10.436039 1.012363 5.399461 2.426831 21 H 6.575853 9.469222 1.007452 4.119341 3.235209 22 H 3.383104 2.092612 8.511205 4.681301 8.023976 23 H 4.086328 2.092904 7.697982 4.412701 7.201090 24 H 2.892837 2.547636 8.615871 4.398145 8.789687 25 H 3.683903 2.548458 7.831093 4.119673 8.065662 26 H 4.199336 7.935489 3.027349 2.080029 4.174566 27 H 4.542988 7.263539 2.852787 2.078683 4.108756 28 H 8.380185 9.324834 5.383927 6.789108 3.146821 29 H 8.281413 9.975935 5.398025 6.828836 3.165123 30 H 8.978724 10.596116 4.646845 7.114643 2.513137 31 H 4.628899 5.401531 4.414025 2.821195 4.486277 32 H 4.603723 5.696908 4.816773 2.874251 5.628460 33 H 4.402912 4.101949 6.023601 3.415457 6.244965 34 H 2.475516 7.044422 5.228055 2.119379 5.692035 35 H 3.697760 5.982283 4.582111 2.547231 3.795817 6 7 8 9 10 6 N 0.000000 7 C 6.256743 0.000000 8 C 6.480084 1.540463 0.000000 9 C 3.807113 5.835776 5.109014 0.000000 10 C 2.430696 8.460393 8.786168 5.717955 0.000000 11 C 4.811514 3.893301 3.231160 2.993447 6.780487 12 C 1.348140 7.439527 7.576777 4.215760 1.502214 13 C 2.753791 7.390420 7.058125 2.541638 3.665587 14 C 5.466241 2.545171 1.501020 3.710900 7.833234 15 C 4.661651 3.449289 2.593394 2.547260 6.920808 16 C 2.409911 6.103863 5.739807 1.509605 4.208768 17 C 4.763728 4.737468 3.923353 2.460492 7.080532 18 C 1.332548 5.506287 5.474090 2.569084 3.640235 19 H 7.716903 1.954550 3.212116 7.727033 9.724122 20 H 4.622034 9.200207 8.727194 3.941267 4.709184 21 H 4.786391 8.248552 7.546582 2.654683 5.662603 22 H 6.114213 1.102360 2.174517 5.986892 8.359225 23 H 5.511007 1.102391 2.176314 5.481343 7.595783 24 H 7.374994 2.148665 1.094888 5.824669 9.730478 25 H 6.901830 2.154615 1.094820 5.316124 9.104215 26 H 4.420693 6.640089 5.815666 1.096669 6.203473 27 H 4.484458 6.085930 5.245545 1.095809 6.202820 28 H 2.731027 8.202115 8.679066 6.178951 1.095820 29 H 2.709840 8.737051 9.126852 6.181479 1.095372 30 H 3.343191 9.386805 9.629900 6.184439 1.090439 31 H 3.978386 4.349545 4.010647 2.903873 5.785199 32 H 5.491158 4.815601 3.933053 3.050967 7.312270 33 H 5.483395 3.337346 2.812078 4.065185 7.419495 34 H 4.936130 5.740345 4.973810 2.719827 7.119208 35 H 2.051817 4.597510 4.631466 2.816259 4.481843 11 12 13 14 15 11 C 0.000000 12 C 5.469935 0.000000 13 C 4.483634 2.298708 0.000000 14 C 2.574793 6.518911 5.806808 0.000000 15 C 1.497805 5.538280 4.586579 1.371006 0.000000 16 C 3.500011 2.706590 1.420503 4.446258 3.305244 17 C 3.689605 5.673801 4.682059 2.458258 2.295607 18 C 3.778770 2.271073 2.373365 4.317208 3.446166 19 H 5.521515 8.889298 9.094628 4.466475 5.338632 20 H 5.857033 3.759575 2.032206 7.480352 6.176217 21 H 4.784042 4.380470 2.098801 6.250461 4.961391 22 H 4.542207 7.385773 7.506425 2.799155 3.813297 23 H 3.404916 6.638245 6.729836 2.789068 3.266040 24 H 4.200933 8.505651 7.932957 2.144825 3.411505 25 H 2.957787 7.885512 7.220926 2.134189 2.799588 26 H 3.989718 4.728078 2.920507 4.350565 3.364751 27 H 2.667960 4.728796 2.823921 3.985238 2.693949 28 H 6.756198 2.140697 4.294841 7.886751 7.027907 29 H 7.417163 2.139813 4.310065 8.155374 7.365831 30 H 7.383966 2.145525 3.854104 8.634295 7.623789 31 H 1.094651 4.534753 3.756687 3.307359 2.152150 32 H 1.096441 5.962204 4.600564 3.258142 2.154823 33 H 1.091046 6.212526 5.462003 2.710315 2.133820 34 H 4.624480 5.739990 4.704643 3.529992 3.316744 35 H 3.573760 3.245965 3.383853 3.520930 2.934745 16 17 18 19 20 16 C 0.000000 17 C 3.352261 0.000000 18 C 1.391672 3.498667 0.000000 19 H 7.879833 6.676302 7.169074 0.000000 20 H 3.334557 6.286273 4.405189 10.895525 0.000000 21 H 2.728720 5.016158 4.086228 10.045214 1.732537 22 H 6.173391 4.581104 5.422165 2.352244 9.413416 23 H 5.537874 4.818899 4.880125 2.367939 8.532493 24 H 6.579564 4.290160 6.335809 3.442782 9.585753 25 H 6.003860 4.544243 5.895514 3.456632 8.740887 26 H 2.175942 2.548919 3.251452 8.571387 4.002972 27 H 2.169554 3.231924 3.334088 7.918440 3.809934 28 H 4.692453 7.467678 3.976569 9.290762 5.406903 29 H 4.698608 7.252695 3.965201 9.983560 5.437568 30 H 4.708832 7.788103 4.415232 10.676609 4.407004 31 H 2.928946 4.055493 3.119956 5.895595 5.192787 32 H 3.811961 4.085156 4.424656 6.403028 5.639644 33 H 4.489667 4.428823 4.567778 4.734180 6.836395 34 H 3.523233 1.082731 3.754014 7.658348 6.190704 35 H 2.159833 2.921350 1.092020 6.288410 5.406938 21 22 23 24 25 21 H 0.000000 22 H 8.502796 0.000000 23 H 7.729580 1.776623 0.000000 24 H 8.315836 2.500116 3.064749 0.000000 25 H 7.539098 3.067585 2.514867 1.752729 0.000000 26 H 2.606035 6.697915 6.395196 6.395699 6.086570 27 H 2.351731 6.420040 5.695686 5.994528 5.225761 28 H 6.295779 8.148154 7.265573 9.661054 8.952045 29 H 6.322409 8.498599 7.939396 10.010205 9.559227 30 H 5.644502 9.341586 8.505911 10.589395 9.881876 31 H 4.396000 4.905025 3.630202 5.044427 3.841758 32 H 4.418267 5.507274 4.418656 4.778573 3.488489 33 H 5.831573 4.183399 2.838014 3.816821 2.292281 34 H 4.967220 5.476117 5.818067 5.262385 5.617335 35 H 4.869256 4.407489 4.080549 5.438846 5.191859 26 27 28 29 30 26 H 0.000000 27 H 1.760248 0.000000 28 H 6.808441 6.592650 0.000000 29 H 6.566393 6.810455 1.758558 0.000000 30 H 6.594424 6.564335 1.786566 1.788205 0.000000 31 H 3.991366 2.659173 5.720513 6.482849 6.369333 32 H 3.921784 2.362953 7.362895 8.016139 7.790683 33 H 5.051010 3.746348 7.253302 8.057608 8.068213 34 H 2.386635 3.613277 7.645094 7.191402 7.771305 35 H 3.506319 3.645720 4.691099 4.672172 5.357167 31 32 33 34 35 31 H 0.000000 32 H 1.776749 0.000000 33 H 1.769006 1.764976 0.000000 34 H 4.878822 4.927439 5.442116 0.000000 35 H 3.139539 4.382182 4.234064 3.336627 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.585339 -1.231630 -1.516479 2 8 0 4.970124 2.333637 0.674335 3 7 0 -3.676628 -1.715628 1.192829 4 7 0 0.512129 -1.394311 -0.095657 5 7 0 -4.052847 0.346770 0.275535 6 7 0 -2.382409 1.572002 -0.906695 7 6 0 3.781130 1.796040 0.145647 8 6 0 3.810225 0.301419 0.517521 9 6 0 -0.882270 -1.708491 0.310703 10 6 0 -4.609307 2.516280 -0.666803 11 6 0 1.000456 -0.157339 2.045637 12 6 0 -3.627051 1.407858 -0.415365 13 6 0 -3.183666 -0.648618 0.511120 14 6 0 2.601793 -0.457461 0.051845 15 6 0 1.399604 -0.640126 0.685115 16 6 0 -1.842934 -0.574079 0.047753 17 6 0 0.997768 -1.764375 -1.275600 18 6 0 -1.527437 0.578915 -0.664860 19 1 0 5.020282 3.276176 0.452181 20 1 0 -4.635707 -1.658537 1.511870 21 1 0 -3.126865 -2.509463 1.480137 22 1 0 3.722642 1.903795 -0.949873 23 1 0 2.880762 2.268530 0.571506 24 1 0 4.721792 -0.135153 0.096534 25 1 0 3.901385 0.215619 1.605160 26 1 0 -1.161624 -2.622174 -0.227653 27 1 0 -0.840820 -1.967707 1.374605 28 1 0 -4.244486 3.448310 -0.220658 29 1 0 -4.701622 2.696546 -1.743288 30 1 0 -5.585484 2.268167 -0.248981 31 1 0 0.086973 0.444214 2.001534 32 1 0 0.829992 -0.994514 2.732850 33 1 0 1.792747 0.461210 2.469964 34 1 0 0.423856 -2.341825 -1.989381 35 1 0 -0.521817 0.721820 -1.065878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6396458 0.1915004 0.1719810 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.0086646583 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70430996 A.U. after 10 cycles Convg = 0.9587D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001241039 RMS 0.000232501 Step number 6 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 7.94D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00344 0.00893 0.00964 0.01124 Eigenvalues --- 0.01188 0.01385 0.01435 0.01448 0.01626 Eigenvalues --- 0.01705 0.01771 0.01895 0.02006 0.02034 Eigenvalues --- 0.02159 0.02208 0.02284 0.02497 0.02900 Eigenvalues --- 0.03061 0.04052 0.04611 0.05135 0.05475 Eigenvalues --- 0.05559 0.05965 0.06554 0.07268 0.07472 Eigenvalues --- 0.07515 0.07739 0.09597 0.10298 0.10997 Eigenvalues --- 0.13050 0.13308 0.13457 0.15630 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16037 0.16061 0.16228 0.21636 Eigenvalues --- 0.22131 0.22360 0.23212 0.24151 0.24516 Eigenvalues --- 0.24941 0.24973 0.24995 0.24997 0.25000 Eigenvalues --- 0.25125 0.25360 0.26578 0.28440 0.31310 Eigenvalues --- 0.32090 0.33397 0.33942 0.34291 0.34466 Eigenvalues --- 0.34496 0.34513 0.34547 0.34581 0.34667 Eigenvalues --- 0.34679 0.34688 0.34705 0.34720 0.34788 Eigenvalues --- 0.35027 0.35683 0.39181 0.40884 0.42010 Eigenvalues --- 0.42333 0.43439 0.44119 0.44290 0.50247 Eigenvalues --- 0.51226 0.51365 0.52379 0.53085 0.53827 Eigenvalues --- 0.56286 0.61190 0.62156 0.638481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.17961 -0.10675 -0.06303 -0.01610 -0.00559 DIIS coeff's: 0.01187 Cosine: 0.935 > 0.500 Length: 1.051 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02125204 RMS(Int)= 0.00021912 Iteration 2 RMS(Cart)= 0.00030826 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30527 -0.00015 0.00035 0.00066 0.00101 3.30628 R2 3.19706 0.00010 0.00079 0.00019 0.00099 3.19804 R3 2.66058 0.00079 -0.00056 0.00098 0.00042 2.66099 R4 1.83240 0.00001 0.00021 -0.00012 0.00009 1.83249 R5 2.56770 -0.00043 -0.00111 -0.00025 -0.00135 2.56635 R6 1.91309 -0.00124 -0.00122 -0.00040 -0.00162 1.91147 R7 1.90381 -0.00095 -0.00130 -0.00021 -0.00151 1.90230 R8 2.80813 -0.00104 0.00055 -0.00079 -0.00024 2.80789 R9 2.64967 -0.00101 -0.00026 -0.00066 -0.00092 2.64875 R10 2.51061 -0.00022 0.00027 -0.00093 -0.00066 2.50995 R11 2.52443 -0.00023 0.00061 -0.00055 0.00006 2.52449 R12 2.53658 -0.00023 0.00054 -0.00050 0.00004 2.53662 R13 2.54762 -0.00018 0.00008 -0.00059 -0.00051 2.54711 R14 2.51815 -0.00052 0.00063 -0.00130 -0.00066 2.51749 R15 2.91105 -0.00025 0.00046 -0.00060 -0.00014 2.91091 R16 2.08316 -0.00002 -0.00008 0.00025 0.00017 2.08333 R17 2.08322 -0.00010 -0.00004 -0.00000 -0.00004 2.08318 R18 2.83652 -0.00032 -0.00065 -0.00096 -0.00162 2.83490 R19 2.06904 0.00009 -0.00005 0.00031 0.00026 2.06929 R20 2.06891 0.00000 -0.00016 -0.00003 -0.00020 2.06871 R21 2.85274 0.00036 -0.00103 0.00059 -0.00044 2.85230 R22 2.07240 0.00011 -0.00012 0.00033 0.00021 2.07261 R23 2.07078 0.00012 -0.00018 0.00032 0.00014 2.07092 R24 2.83877 -0.00043 -0.00051 -0.00092 -0.00143 2.83734 R25 2.07080 -0.00006 -0.00011 -0.00016 -0.00026 2.07053 R26 2.06995 -0.00002 -0.00009 -0.00002 -0.00012 2.06984 R27 2.06063 0.00010 -0.00009 0.00023 0.00014 2.06077 R28 2.83044 -0.00015 -0.00023 -0.00031 -0.00054 2.82990 R29 2.06859 0.00010 -0.00021 0.00023 0.00002 2.06861 R30 2.07197 0.00009 -0.00014 0.00033 0.00019 2.07217 R31 2.06178 -0.00012 -0.00001 -0.00031 -0.00032 2.06146 R32 2.68436 -0.00019 0.00012 -0.00012 -0.00000 2.68436 R33 2.59083 0.00001 0.00051 -0.00067 -0.00015 2.59067 R34 2.62988 0.00010 0.00046 -0.00005 0.00042 2.63030 R35 2.04607 -0.00064 -0.00109 -0.00042 -0.00150 2.04456 R36 2.06362 -0.00099 -0.00119 -0.00104 -0.00223 2.06139 A1 1.59134 -0.00029 -0.00102 0.00001 -0.00102 1.59032 A2 1.90584 -0.00012 -0.00045 -0.00012 -0.00057 1.90527 A3 2.04601 0.00021 0.00004 0.00074 0.00078 2.04679 A4 2.16986 -0.00026 -0.00030 -0.00089 -0.00120 2.16867 A5 2.06183 0.00006 0.00001 0.00011 0.00011 2.06194 A6 2.15961 -0.00002 0.00026 -0.00038 -0.00012 2.15949 A7 2.12585 -0.00007 0.00022 -0.00024 -0.00002 2.12583 A8 1.99656 0.00009 -0.00048 0.00078 0.00029 1.99685 A9 2.06394 0.00016 0.00067 -0.00006 0.00061 2.06454 A10 2.02136 0.00020 0.00113 0.00006 0.00118 2.02253 A11 1.83783 0.00014 0.00102 0.00031 0.00132 1.83916 A12 1.96131 -0.00007 -0.00045 0.00030 -0.00013 1.96118 A13 1.96170 -0.00007 -0.00028 0.00041 0.00015 1.96185 A14 1.91320 -0.00003 -0.00011 -0.00049 -0.00062 1.91258 A15 1.91561 -0.00004 -0.00012 -0.00097 -0.00110 1.91451 A16 1.87410 0.00007 -0.00011 0.00038 0.00030 1.87440 A17 1.98278 -0.00033 0.00001 -0.00107 -0.00106 1.98172 A18 1.88575 0.00020 0.00008 0.00147 0.00155 1.88730 A19 1.89381 0.00010 -0.00020 -0.00035 -0.00056 1.89326 A20 1.92773 0.00005 0.00005 0.00034 0.00039 1.92811 A21 1.91306 0.00010 0.00005 0.00015 0.00021 1.91326 A22 1.85606 -0.00010 0.00000 -0.00050 -0.00050 1.85556 A23 1.97211 0.00015 0.00005 0.00050 0.00054 1.97266 A24 1.85557 -0.00007 0.00016 -0.00145 -0.00129 1.85427 A25 1.85461 0.00001 0.00017 -0.00036 -0.00019 1.85441 A26 1.95894 0.00003 -0.00010 0.00193 0.00186 1.96079 A27 1.95082 -0.00006 -0.00049 -0.00026 -0.00072 1.95010 A28 1.86415 -0.00007 0.00017 -0.00059 -0.00036 1.86378 A29 1.91956 -0.00003 -0.00028 -0.00034 -0.00062 1.91894 A30 1.91881 0.00008 -0.00028 0.00047 0.00019 1.91900 A31 1.93193 0.00016 0.00000 0.00051 0.00051 1.93244 A32 1.86314 0.00006 0.00031 0.00075 0.00105 1.86420 A33 1.91300 -0.00011 0.00018 -0.00050 -0.00032 1.91268 A34 1.91618 -0.00017 0.00009 -0.00089 -0.00081 1.91538 A35 1.94220 -0.00000 -0.00045 -0.00036 -0.00080 1.94139 A36 1.94404 0.00007 -0.00054 0.00054 0.00000 1.94404 A37 1.92036 0.00004 0.00093 0.00019 0.00112 1.92148 A38 1.89137 -0.00007 0.00045 -0.00028 0.00018 1.89154 A39 1.88610 -0.00004 -0.00029 -0.00037 -0.00066 1.88544 A40 1.87760 -0.00001 -0.00009 0.00026 0.00017 1.87777 A41 2.18888 -0.00020 -0.00123 0.00017 -0.00108 2.18780 A42 2.05357 0.00011 0.00086 -0.00014 0.00073 2.05429 A43 2.04074 0.00009 0.00037 -0.00002 0.00035 2.04109 A44 2.02134 0.00017 -0.00032 0.00032 -0.00001 2.02133 A45 2.14992 -0.00012 0.00036 -0.00008 0.00027 2.15019 A46 2.11181 -0.00004 -0.00005 -0.00017 -0.00021 2.11160 A47 2.10544 -0.00005 -0.00076 -0.00032 -0.00108 2.10435 A48 1.92511 0.00005 0.00078 -0.00033 0.00043 1.92555 A49 2.25235 0.00000 -0.00001 0.00068 0.00068 2.25303 A50 2.10657 -0.00018 0.00034 -0.00089 -0.00055 2.10602 A51 1.94923 0.00008 -0.00019 0.00006 -0.00013 1.94909 A52 2.22723 0.00010 -0.00015 0.00083 0.00069 2.22792 A53 2.09946 0.00036 -0.00018 0.00075 0.00057 2.10003 A54 2.17427 -0.00028 0.00019 -0.00064 -0.00046 2.17382 A55 2.00918 -0.00008 0.00001 -0.00013 -0.00011 2.00908 A56 1.96249 0.00007 0.00093 -0.00049 0.00044 1.96293 A57 2.17911 -0.00032 -0.00064 -0.00100 -0.00165 2.17746 A58 2.14159 0.00025 -0.00028 0.00149 0.00121 2.14280 A59 2.17113 -0.00004 -0.00053 0.00007 -0.00047 2.17066 A60 2.01161 0.00002 0.00004 -0.00027 -0.00022 2.01138 A61 2.10044 0.00002 0.00049 0.00020 0.00069 2.10113 D1 -3.11824 -0.00008 0.00084 -0.00236 -0.00152 -3.11976 D2 -0.00009 -0.00009 0.00109 -0.00136 -0.00026 -0.00035 D3 -0.00569 0.00012 -0.00144 0.00254 0.00109 -0.00461 D4 3.13493 0.00005 -0.00061 0.00161 0.00099 3.13592 D5 3.11775 -0.00000 -0.00091 -0.00222 -0.00313 3.11462 D6 1.03596 -0.00002 -0.00113 -0.00198 -0.00314 1.03282 D7 -1.08051 -0.00001 -0.00060 -0.00299 -0.00355 -1.08406 D8 -0.05631 0.00016 -0.00574 -0.00364 -0.00937 -0.06568 D9 3.10144 0.00006 -0.00496 -0.00840 -0.01336 3.08808 D10 -3.08320 0.00003 -0.00300 -0.00325 -0.00625 -3.08945 D11 0.07455 -0.00007 -0.00222 -0.00801 -0.01023 0.06432 D12 1.41159 -0.00000 -0.00105 -0.00127 -0.00232 1.40927 D13 -2.71532 0.00008 -0.00102 0.00046 -0.00054 -2.71587 D14 -0.73384 -0.00003 -0.00061 -0.00101 -0.00162 -0.73546 D15 -1.67500 -0.00006 -0.00101 -0.00512 -0.00614 -1.68114 D16 0.48128 0.00003 -0.00097 -0.00339 -0.00436 0.47691 D17 2.46275 -0.00008 -0.00057 -0.00486 -0.00544 2.45732 D18 0.05894 0.00001 -0.00090 -0.00153 -0.00241 0.05653 D19 -3.10045 0.00000 -0.00056 -0.00155 -0.00212 -3.10256 D20 -3.13398 0.00006 -0.00091 0.00204 0.00115 -3.13283 D21 -0.01018 0.00005 -0.00058 0.00202 0.00144 -0.00874 D22 3.10149 -0.00007 0.00143 0.00040 0.00183 3.10333 D23 -0.03915 0.00000 0.00064 0.00129 0.00193 -0.03723 D24 0.01012 -0.00012 0.00144 -0.00309 -0.00165 0.00848 D25 -3.13052 -0.00005 0.00065 -0.00219 -0.00155 -3.13207 D26 0.00088 -0.00000 0.00078 0.00178 0.00255 0.00343 D27 -3.13761 -0.00007 0.00072 -0.00396 -0.00324 -3.14085 D28 -3.11782 -0.00005 0.00087 -0.00186 -0.00099 -3.11881 D29 0.00800 0.00004 0.00012 0.00279 0.00290 0.01090 D30 -0.00286 -0.00003 -0.00095 -0.00404 -0.00499 -0.00786 D31 3.13564 0.00004 -0.00090 0.00166 0.00076 3.13640 D32 -0.00432 0.00002 0.00025 0.00180 0.00206 -0.00226 D33 -3.14043 0.00001 0.00069 0.00172 0.00242 -3.13801 D34 3.12847 -0.00001 -0.00063 -0.00349 -0.00412 3.12434 D35 -1.00944 -0.00002 -0.00050 -0.00271 -0.00321 -1.01264 D36 0.99609 0.00001 -0.00055 -0.00271 -0.00327 0.99282 D37 -1.04118 -0.00003 -0.00061 -0.00322 -0.00383 -1.04502 D38 1.10410 -0.00004 -0.00047 -0.00244 -0.00292 1.10118 D39 3.10963 -0.00001 -0.00053 -0.00245 -0.00298 3.10665 D40 1.01317 0.00001 -0.00086 -0.00363 -0.00448 1.00869 D41 -3.12473 0.00000 -0.00073 -0.00285 -0.00357 -3.12830 D42 -1.11920 0.00004 -0.00078 -0.00286 -0.00363 -1.12283 D43 1.58193 -0.00013 -0.00550 -0.02513 -0.03063 1.55130 D44 -1.53135 -0.00012 -0.00583 -0.02632 -0.03214 -1.56349 D45 -0.54012 -0.00020 -0.00565 -0.02653 -0.03219 -0.57231 D46 2.62978 -0.00019 -0.00598 -0.02771 -0.03369 2.59609 D47 -2.57958 -0.00016 -0.00572 -0.02621 -0.03193 -2.61151 D48 0.59033 -0.00015 -0.00605 -0.02739 -0.03343 0.55689 D49 -3.01925 0.00008 0.00350 0.01745 0.02096 -2.99830 D50 0.14849 0.00010 0.00281 0.01795 0.02076 0.16926 D51 1.16582 0.00004 0.00335 0.01757 0.02089 1.18671 D52 -1.94962 0.00006 0.00265 0.01807 0.02070 -1.92892 D53 -0.92826 0.00016 0.00340 0.01715 0.02057 -0.90769 D54 2.23949 0.00017 0.00270 0.01765 0.02038 2.25987 D55 2.08926 -0.00002 0.00019 0.00269 0.00288 2.09214 D56 -1.04949 -0.00008 0.00014 -0.00256 -0.00241 -1.05191 D57 -2.14724 0.00009 0.00023 0.00368 0.00391 -2.14333 D58 0.99720 0.00002 0.00018 -0.00156 -0.00139 0.99581 D59 -0.02725 0.00004 0.00015 0.00321 0.00336 -0.02389 D60 3.11719 -0.00003 0.00010 -0.00204 -0.00194 3.11526 D61 -0.98900 0.00004 0.00224 0.00768 0.00992 -0.97907 D62 2.17347 0.00005 0.00186 0.00773 0.00959 2.18306 D63 1.12361 0.00000 0.00215 0.00746 0.00960 1.13321 D64 -1.99711 0.00001 0.00177 0.00750 0.00927 -1.98784 D65 -3.07901 0.00006 0.00229 0.00825 0.01054 -3.06847 D66 0.08346 0.00007 0.00191 0.00829 0.01021 0.09367 D67 -0.00710 0.00008 -0.00216 0.00087 -0.00128 -0.00838 D68 3.11071 0.00006 -0.00152 0.00041 -0.00112 3.10960 D69 -3.13173 -0.00003 -0.00134 -0.00413 -0.00547 -3.13719 D70 -0.01392 -0.00005 -0.00071 -0.00459 -0.00530 -0.01922 D71 0.00552 0.00004 -0.00052 -0.00006 -0.00057 0.00494 D72 3.12779 0.00003 -0.00017 -0.00012 -0.00027 3.12752 D73 3.12114 0.00003 -0.00024 0.00102 0.00079 3.12192 D74 -0.03977 0.00002 0.00010 0.00097 0.00109 -0.03868 D75 3.12891 0.00000 0.00117 0.00178 0.00296 3.13186 D76 -0.01842 0.00001 0.00071 0.00186 0.00258 -0.01585 D77 0.01226 0.00001 0.00052 0.00224 0.00277 0.01502 D78 -3.13507 0.00002 0.00005 0.00233 0.00238 -3.13269 Item Value Threshold Converged? Maximum Force 0.001241 0.002500 YES RMS Force 0.000233 0.001667 YES Maximum Displacement 0.074357 0.010000 NO RMS Displacement 0.021277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.805176 0.000000 3 N 6.844519 9.556310 0.000000 4 N 2.519153 5.864769 4.392635 0.000000 5 N 7.060281 9.247029 2.287735 4.898681 0.000000 6 N 5.741901 7.576718 4.108589 4.223981 2.384337 7 C 3.634904 1.408138 8.313747 4.578462 7.977251 8 C 2.825146 2.346470 7.767842 3.757606 7.856964 9 C 3.948878 7.128780 2.930846 1.485869 3.778616 10 C 8.162852 9.679401 4.714925 6.468310 2.429800 11 C 4.044696 4.901348 4.974201 2.519594 5.356049 12 C 6.845516 8.721392 3.513177 5.008902 1.335905 13 C 6.147242 8.684574 1.358051 3.817850 1.342323 14 C 1.749606 3.712685 6.494246 2.294234 6.700598 15 C 2.570385 4.654186 5.199852 1.401660 5.546301 16 C 4.745479 7.442862 2.444296 2.498081 2.404777 17 C 1.692332 6.026612 5.295209 1.328207 5.697638 18 C 4.577411 6.881523 3.651246 2.896149 2.704573 19 H 5.469435 0.969713 10.058715 6.518386 9.544772 20 H 7.846011 10.421690 1.011506 5.395829 2.426825 21 H 6.576986 9.463924 1.006655 4.116215 3.233668 22 H 3.353972 2.092790 8.534124 4.689945 8.060038 23 H 4.058308 2.093183 7.703699 4.415885 7.203355 24 H 2.900519 2.552041 8.598265 4.394580 8.785032 25 H 3.690176 2.547905 7.798421 4.115687 8.032286 26 H 4.197590 7.938100 3.044744 2.079027 4.183726 27 H 4.542291 7.274928 2.839273 2.078482 4.102078 28 H 8.376679 9.322314 5.384217 6.783952 3.147162 29 H 8.296418 9.993550 5.395446 6.832424 3.163791 30 H 8.986078 10.595392 4.646911 7.114182 2.513742 31 H 4.629702 5.429181 4.374227 2.815762 4.455558 32 H 4.603110 5.710212 4.792317 2.876925 5.613020 33 H 4.405022 4.123967 5.989793 3.414725 6.214732 34 H 2.474343 7.037160 5.248214 2.119079 5.708781 35 H 3.701307 6.014709 4.581036 2.551729 3.794383 6 7 8 9 10 6 N 0.000000 7 C 6.280026 0.000000 8 C 6.488003 1.540387 0.000000 9 C 3.806348 5.846647 5.107892 0.000000 10 C 2.430074 8.474351 8.782130 5.717530 0.000000 11 C 4.815007 3.922225 3.231952 2.991821 6.766902 12 C 1.347871 7.454213 7.573931 4.216087 1.501458 13 C 2.753186 7.400177 7.049305 2.541846 3.665534 14 C 5.471910 2.543511 1.500164 3.710261 7.830947 15 C 4.665729 3.461820 2.592956 2.546642 6.915442 16 C 2.409504 6.118709 5.739444 1.509372 4.208532 17 C 4.765564 4.729382 3.921910 2.460069 7.086831 18 C 1.332196 5.530203 5.484526 2.568762 3.639703 19 H 7.741385 1.954404 3.212899 7.738362 9.738398 20 H 4.620835 9.198219 8.704125 3.940568 4.709418 21 H 4.783743 8.252039 7.531023 2.653742 5.660945 22 H 6.164784 1.102452 2.174067 6.004975 8.406647 23 H 5.519785 1.102370 2.175424 5.494260 7.594563 24 H 7.393167 2.149855 1.095023 5.819034 9.738247 25 H 6.888453 2.154060 1.094716 5.309189 9.072747 26 H 4.417149 6.644398 5.813168 1.096778 6.207139 27 H 4.486799 6.103137 5.244313 1.095884 6.200158 28 H 2.730834 8.209740 8.667450 6.177917 1.095680 29 H 2.708924 8.761041 9.135493 6.180812 1.095310 30 H 3.342854 9.397072 9.620943 6.184874 1.090514 31 H 3.980748 4.388411 4.016545 2.894994 5.767809 32 H 5.499636 4.839131 3.928078 3.055762 7.304802 33 H 5.480846 3.370886 2.815611 4.063085 7.395860 34 H 4.937174 5.728955 4.971296 2.720196 7.131191 35 H 2.050410 4.632259 4.656799 2.815986 4.479840 11 12 13 14 15 11 C 0.000000 12 C 5.457904 0.000000 13 C 4.463906 2.299171 0.000000 14 C 2.574896 6.517648 5.801187 0.000000 15 C 1.497521 5.534064 4.577608 1.370924 0.000000 16 C 3.495180 2.707101 1.420502 4.446364 3.303951 17 C 3.688566 5.680489 4.689037 2.457788 2.295121 18 C 3.788812 2.271385 2.373471 4.325107 3.454177 19 H 5.550488 8.904050 9.104292 4.465165 5.349977 20 H 5.817257 3.759588 2.031341 7.465182 6.156263 21 H 4.758053 4.379033 2.096826 6.239676 4.947590 22 H 4.578472 7.429983 7.537049 2.798607 3.831353 23 H 3.448962 6.640674 6.736848 2.784391 3.281741 24 H 4.191216 8.512049 7.925604 2.144453 3.405885 25 H 2.943935 7.858224 7.193425 2.133511 2.792400 26 H 3.988439 4.732362 2.930627 4.348694 3.363527 27 H 2.667912 4.726823 2.816408 3.984301 2.693722 28 H 6.741951 2.139479 4.295677 7.877256 7.018238 29 H 7.411572 2.139241 4.308357 8.163232 7.368245 30 H 7.363328 2.145281 3.854721 8.629258 7.615128 31 H 1.094662 4.517455 3.727112 3.309502 2.151337 32 H 1.096543 5.956637 4.587274 3.255390 2.154652 33 H 1.090877 6.191933 5.436884 2.712178 2.134245 34 H 4.623119 5.751930 4.719468 3.528590 3.315811 35 H 3.602442 3.244850 3.383070 3.540511 2.956385 16 17 18 19 20 16 C 0.000000 17 C 3.355042 0.000000 18 C 1.391894 3.498159 0.000000 19 H 7.894952 6.667953 7.193489 0.000000 20 H 3.333453 6.296430 4.404415 10.891752 0.000000 21 H 2.726610 5.021274 4.084278 10.048801 1.731178 22 H 6.204823 4.572034 5.466515 2.350895 9.433904 23 H 5.549232 4.804372 4.893766 2.369067 8.531129 24 H 6.580636 4.291545 6.352673 3.445973 9.561348 25 H 5.989165 4.545203 5.889601 3.456868 8.696586 26 H 2.177127 2.546346 3.245580 8.576133 4.022239 27 H 2.168894 3.230178 3.339027 7.937320 3.792542 28 H 4.692291 7.466422 3.976115 9.298954 5.406583 29 H 4.697658 7.263936 3.964147 10.008897 5.437333 30 H 4.709251 7.797140 4.415273 10.686192 4.408263 31 H 2.917163 4.051565 3.128785 5.936729 5.141864 32 H 3.813854 4.085983 4.439195 6.428063 5.603106 33 H 4.481190 4.428654 4.573324 4.767529 6.789068 34 H 3.528219 1.081935 3.750226 7.646038 6.215738 35 H 2.159468 2.915228 1.090840 6.322967 5.405260 21 22 23 24 25 21 H 0.000000 22 H 8.519606 0.000000 23 H 7.738295 1.776874 0.000000 24 H 8.294051 2.499846 3.065079 0.000000 25 H 7.511094 3.066875 2.514732 1.752429 0.000000 26 H 2.621797 6.705279 6.400901 6.388286 6.083069 27 H 2.336720 6.442533 5.722326 5.982639 5.219561 28 H 6.295958 8.190392 7.258811 9.661021 8.912232 29 H 6.317991 8.556423 7.943566 10.033885 9.540958 30 H 5.643827 9.385820 8.502964 10.590963 9.844150 31 H 4.360113 4.957621 3.682516 5.043837 3.827903 32 H 4.396120 5.534654 4.462061 4.756419 3.474649 33 H 5.802938 4.222127 2.889468 3.810136 2.277569 34 H 4.982074 5.462503 5.799363 5.263448 5.618183 35 H 4.866943 4.459028 4.102287 5.471035 5.204133 26 27 28 29 30 26 H 0.000000 27 H 1.760159 0.000000 28 H 6.810721 6.592477 0.000000 29 H 6.566969 6.807448 1.759086 0.000000 30 H 6.602320 6.559702 1.786311 1.787708 0.000000 31 H 3.982708 2.651913 5.705734 6.473296 6.343186 32 H 3.927030 2.369145 7.356314 8.014541 7.776184 33 H 5.050115 3.747002 7.227196 8.044318 8.036225 34 H 2.384613 3.611739 7.648847 7.206059 7.788916 35 H 3.494384 3.655273 4.689061 4.669934 5.355698 31 32 33 34 35 31 H 0.000000 32 H 1.776956 0.000000 33 H 1.768451 1.765032 0.000000 34 H 4.873826 4.928900 5.441292 0.000000 35 H 3.169624 4.411236 4.260840 3.319868 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.595043 -1.219160 -1.511559 2 8 0 4.973415 2.331259 0.685618 3 7 0 -3.669562 -1.713038 1.201051 4 7 0 0.511983 -1.392352 -0.105500 5 7 0 -4.049867 0.349176 0.286516 6 7 0 -2.391508 1.565405 -0.920007 7 6 0 3.794794 1.789863 0.137353 8 6 0 3.802894 0.302862 0.539294 9 6 0 -0.883709 -1.713193 0.290622 10 6 0 -4.611054 2.518273 -0.653703 11 6 0 0.982526 -0.167961 2.045735 12 6 0 -3.629467 1.408442 -0.410521 13 6 0 -3.181719 -0.649567 0.511600 14 6 0 2.598671 -0.453573 0.061650 15 6 0 1.392574 -0.641791 0.685619 16 6 0 -1.845839 -0.578922 0.033834 17 6 0 1.006459 -1.756101 -1.283343 18 6 0 -1.536162 0.571121 -0.686492 19 1 0 5.036308 3.268015 0.442976 20 1 0 -4.620325 -1.648858 1.540278 21 1 0 -3.119899 -2.510054 1.476715 22 1 0 3.765334 1.875488 -0.961374 23 1 0 2.886738 2.275942 0.530265 24 1 0 4.719848 -0.150761 0.148785 25 1 0 3.868469 0.238711 1.630160 26 1 0 -1.156489 -2.623442 -0.257063 27 1 0 -0.847088 -1.981702 1.352471 28 1 0 -4.237520 3.450390 -0.215361 29 1 0 -4.717104 2.694347 -1.729554 30 1 0 -5.582827 2.275229 -0.222649 31 1 0 0.062860 0.423897 1.998792 32 1 0 0.817673 -1.009307 2.729377 33 1 0 1.765297 0.458095 2.476243 34 1 0 0.440146 -2.331064 -2.003961 35 1 0 -0.536574 0.710504 -1.100409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6403500 0.1912492 0.1719603 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.9943531960 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70435432 A.U. after 11 cycles Convg = 0.4713D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000839701 RMS 0.000140291 Step number 7 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.02D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00171 0.00234 0.00892 0.00964 0.01126 Eigenvalues --- 0.01188 0.01387 0.01435 0.01448 0.01633 Eigenvalues --- 0.01770 0.01858 0.01898 0.02006 0.02032 Eigenvalues --- 0.02159 0.02214 0.02280 0.02690 0.02984 Eigenvalues --- 0.03283 0.04057 0.04674 0.05148 0.05474 Eigenvalues --- 0.05570 0.06004 0.06512 0.07271 0.07470 Eigenvalues --- 0.07523 0.07726 0.09584 0.10320 0.11055 Eigenvalues --- 0.13056 0.13307 0.13482 0.15447 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16022 0.16036 0.16133 0.16387 0.21608 Eigenvalues --- 0.22235 0.22343 0.23195 0.24060 0.24540 Eigenvalues --- 0.24896 0.24979 0.24996 0.25000 0.25013 Eigenvalues --- 0.25117 0.25268 0.27318 0.28384 0.31285 Eigenvalues --- 0.32371 0.33560 0.33972 0.34274 0.34429 Eigenvalues --- 0.34501 0.34520 0.34535 0.34657 0.34674 Eigenvalues --- 0.34688 0.34703 0.34718 0.34759 0.34996 Eigenvalues --- 0.35124 0.35720 0.38065 0.40932 0.41607 Eigenvalues --- 0.42154 0.43239 0.44068 0.46081 0.50524 Eigenvalues --- 0.50993 0.51338 0.51800 0.53123 0.54113 Eigenvalues --- 0.54878 0.61114 0.62597 0.660501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.67289 -0.44304 -0.16426 -0.14685 0.07210 DIIS coeff's: 0.01464 -0.00548 Cosine: 0.981 > 0.500 Length: 0.986 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03194773 RMS(Int)= 0.00051973 Iteration 2 RMS(Cart)= 0.00078020 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30628 -0.00021 0.00086 0.00000 0.00086 3.30714 R2 3.19804 -0.00012 0.00114 -0.00041 0.00073 3.19878 R3 2.66099 0.00058 0.00056 0.00041 0.00097 2.66197 R4 1.83249 -0.00003 0.00007 -0.00003 0.00004 1.83253 R5 2.56635 0.00027 -0.00133 0.00045 -0.00088 2.56546 R6 1.91147 -0.00049 -0.00134 -0.00062 -0.00196 1.90951 R7 1.90230 -0.00023 -0.00125 -0.00032 -0.00158 1.90072 R8 2.80789 -0.00084 -0.00064 -0.00055 -0.00119 2.80670 R9 2.64875 -0.00052 -0.00106 -0.00014 -0.00119 2.64756 R10 2.50995 -0.00002 -0.00048 -0.00017 -0.00064 2.50930 R11 2.52449 -0.00026 0.00015 -0.00036 -0.00021 2.52428 R12 2.53662 -0.00020 -0.00001 -0.00006 -0.00007 2.53655 R13 2.54711 0.00010 -0.00063 0.00046 -0.00016 2.54694 R14 2.51749 -0.00029 -0.00078 -0.00005 -0.00083 2.51665 R15 2.91091 -0.00020 -0.00048 0.00009 -0.00039 2.91052 R16 2.08333 -0.00003 0.00008 0.00008 0.00016 2.08349 R17 2.08318 -0.00012 0.00003 -0.00036 -0.00034 2.08284 R18 2.83490 0.00009 -0.00166 0.00039 -0.00127 2.83362 R19 2.06929 0.00005 0.00028 0.00006 0.00034 2.06963 R20 2.06871 0.00002 -0.00022 -0.00003 -0.00025 2.06846 R21 2.85230 0.00039 -0.00050 0.00051 0.00001 2.85231 R22 2.07261 0.00007 0.00020 0.00009 0.00029 2.07290 R23 2.07092 0.00005 0.00017 -0.00007 0.00010 2.07102 R24 2.83734 -0.00004 -0.00170 0.00046 -0.00124 2.83610 R25 2.07053 0.00004 -0.00027 0.00019 -0.00008 2.07045 R26 2.06984 0.00000 -0.00015 0.00004 -0.00011 2.06972 R27 2.06077 0.00007 0.00013 0.00011 0.00024 2.06101 R28 2.82990 0.00001 -0.00064 0.00027 -0.00038 2.82953 R29 2.06861 0.00009 0.00004 0.00008 0.00013 2.06874 R30 2.07217 0.00004 0.00019 0.00003 0.00023 2.07239 R31 2.06146 -0.00003 -0.00034 0.00002 -0.00031 2.06115 R32 2.68436 -0.00010 -0.00005 0.00007 0.00001 2.68438 R33 2.59067 0.00008 -0.00009 0.00016 0.00007 2.59074 R34 2.63030 0.00003 0.00050 0.00006 0.00055 2.63085 R35 2.04456 -0.00007 -0.00142 0.00005 -0.00137 2.04319 R36 2.06139 -0.00019 -0.00218 0.00003 -0.00215 2.05923 A1 1.59032 0.00003 -0.00103 0.00033 -0.00072 1.58960 A2 1.90527 -0.00007 -0.00120 0.00034 -0.00086 1.90441 A3 2.04679 0.00013 0.00092 0.00058 0.00152 2.04831 A4 2.16867 -0.00012 -0.00144 0.00020 -0.00122 2.16744 A5 2.06194 0.00002 0.00023 0.00018 0.00043 2.06237 A6 2.15949 0.00007 -0.00020 0.00044 0.00025 2.15974 A7 2.12583 -0.00010 -0.00007 -0.00028 -0.00034 2.12549 A8 1.99685 0.00003 0.00034 -0.00016 0.00017 1.99702 A9 2.06454 0.00005 0.00075 -0.00001 0.00074 2.06528 A10 2.02253 -0.00009 0.00131 -0.00046 0.00086 2.02340 A11 1.83916 -0.00008 0.00126 -0.00036 0.00090 1.84006 A12 1.96118 -0.00005 -0.00030 -0.00071 -0.00101 1.96017 A13 1.96185 -0.00003 0.00039 -0.00086 -0.00048 1.96137 A14 1.91258 0.00011 -0.00115 0.00181 0.00066 1.91324 A15 1.91451 0.00004 -0.00074 -0.00005 -0.00079 1.91372 A16 1.87440 0.00001 0.00046 0.00026 0.00071 1.87512 A17 1.98172 -0.00010 -0.00144 0.00061 -0.00084 1.98088 A18 1.88730 0.00009 0.00168 0.00062 0.00230 1.88961 A19 1.89326 0.00005 -0.00065 -0.00004 -0.00069 1.89256 A20 1.92811 0.00000 0.00041 -0.00009 0.00032 1.92843 A21 1.91326 0.00001 0.00060 -0.00096 -0.00035 1.91291 A22 1.85556 -0.00005 -0.00055 -0.00018 -0.00073 1.85483 A23 1.97266 -0.00009 0.00034 -0.00064 -0.00030 1.97236 A24 1.85427 0.00007 -0.00061 0.00023 -0.00038 1.85389 A25 1.85441 0.00010 0.00008 0.00062 0.00070 1.85512 A26 1.96079 0.00004 0.00145 0.00118 0.00264 1.96343 A27 1.95010 -0.00004 -0.00081 -0.00096 -0.00176 1.94834 A28 1.86378 -0.00008 -0.00058 -0.00040 -0.00097 1.86281 A29 1.91894 0.00017 -0.00059 0.00134 0.00075 1.91969 A30 1.91900 0.00001 -0.00003 -0.00016 -0.00018 1.91881 A31 1.93244 0.00007 0.00047 0.00018 0.00065 1.93309 A32 1.86420 -0.00005 0.00132 -0.00059 0.00074 1.86494 A33 1.91268 -0.00013 -0.00035 -0.00046 -0.00081 1.91187 A34 1.91538 -0.00008 -0.00081 -0.00035 -0.00116 1.91422 A35 1.94139 0.00007 -0.00095 0.00037 -0.00058 1.94081 A36 1.94404 0.00007 -0.00025 0.00050 0.00024 1.94429 A37 1.92148 -0.00006 0.00153 -0.00057 0.00097 1.92245 A38 1.89154 -0.00009 0.00023 -0.00033 -0.00011 1.89144 A39 1.88544 -0.00001 -0.00074 -0.00007 -0.00081 1.88463 A40 1.87777 0.00001 0.00018 0.00009 0.00027 1.87804 A41 2.18780 0.00005 -0.00122 0.00035 -0.00086 2.18694 A42 2.05429 -0.00004 0.00093 -0.00033 0.00059 2.05488 A43 2.04109 -0.00001 0.00029 -0.00001 0.00027 2.04136 A44 2.02133 0.00013 -0.00002 0.00016 0.00014 2.02148 A45 2.15019 -0.00009 0.00034 -0.00006 0.00029 2.15048 A46 2.11160 -0.00004 -0.00035 -0.00010 -0.00045 2.11115 A47 2.10435 0.00009 -0.00091 -0.00013 -0.00104 2.10331 A48 1.92555 -0.00012 0.00056 -0.00057 -0.00002 1.92553 A49 2.25303 0.00003 0.00039 0.00069 0.00108 2.25411 A50 2.10602 -0.00014 -0.00031 -0.00070 -0.00100 2.10502 A51 1.94909 0.00011 -0.00019 0.00041 0.00021 1.94931 A52 2.22792 0.00003 0.00046 0.00034 0.00081 2.22872 A53 2.10003 0.00045 0.00051 0.00175 0.00226 2.10229 A54 2.17382 -0.00045 -0.00052 -0.00181 -0.00232 2.17149 A55 2.00908 -0.00000 0.00001 0.00003 0.00004 2.00912 A56 1.96293 -0.00006 0.00036 -0.00000 0.00035 1.96328 A57 2.17746 -0.00011 -0.00173 -0.00034 -0.00207 2.17539 A58 2.14280 0.00017 0.00138 0.00034 0.00172 2.14452 A59 2.17066 0.00003 -0.00058 0.00020 -0.00038 2.17028 A60 2.01138 0.00007 -0.00041 0.00077 0.00036 2.01174 A61 2.10113 -0.00010 0.00098 -0.00097 0.00001 2.10114 D1 -3.11976 -0.00006 -0.00179 0.00106 -0.00073 -3.12049 D2 -0.00035 -0.00009 -0.00039 0.00075 0.00036 0.00001 D3 -0.00461 0.00009 -0.00040 -0.00018 -0.00057 -0.00518 D4 3.13592 0.00003 0.00158 -0.00151 0.00007 3.13599 D5 3.11462 0.00003 -0.00303 -0.00006 -0.00309 3.11153 D6 1.03282 -0.00003 -0.00227 -0.00164 -0.00390 1.02892 D7 -1.08406 0.00002 -0.00292 -0.00082 -0.00374 -1.08780 D8 -0.06568 0.00025 -0.00976 0.00325 -0.00651 -0.07219 D9 3.08808 0.00031 -0.00856 0.00338 -0.00518 3.08290 D10 -3.08945 -0.00007 -0.00763 -0.00649 -0.01412 -3.10356 D11 0.06432 -0.00001 -0.00643 -0.00636 -0.01280 0.05152 D12 1.40927 -0.00006 -0.00287 -0.00578 -0.00865 1.40062 D13 -2.71587 -0.00001 -0.00125 -0.00454 -0.00579 -2.72166 D14 -0.73546 -0.00002 -0.00213 -0.00462 -0.00675 -0.74221 D15 -1.68114 -0.00006 -0.00485 -0.00587 -0.01071 -1.69185 D16 0.47691 -0.00001 -0.00323 -0.00463 -0.00786 0.46906 D17 2.45732 -0.00002 -0.00411 -0.00470 -0.00881 2.44850 D18 0.05653 0.00001 -0.00211 -0.00134 -0.00345 0.05308 D19 -3.10256 0.00000 -0.00323 0.00096 -0.00228 -3.10484 D20 -3.13283 0.00000 -0.00027 -0.00126 -0.00154 -3.13436 D21 -0.00874 -0.00000 -0.00140 0.00103 -0.00037 -0.00911 D22 3.10333 -0.00007 0.00289 -0.00035 0.00254 3.10587 D23 -0.03723 -0.00000 0.00097 0.00095 0.00192 -0.03531 D24 0.00848 -0.00007 0.00110 -0.00044 0.00065 0.00913 D25 -3.13207 -0.00001 -0.00082 0.00085 0.00003 -3.13205 D26 0.00343 -0.00007 0.00198 -0.00418 -0.00221 0.00122 D27 -3.14085 0.00007 -0.00121 0.00539 0.00418 -3.13667 D28 -3.11881 0.00006 0.00193 0.00282 0.00474 -3.11407 D29 0.01090 0.00000 0.00076 0.00270 0.00345 0.01436 D30 -0.00786 0.00008 -0.00273 0.00331 0.00059 -0.00727 D31 3.13640 -0.00005 0.00044 -0.00619 -0.00575 3.13064 D32 -0.00226 -0.00003 0.00076 -0.00105 -0.00028 -0.00254 D33 -3.13801 -0.00003 0.00199 -0.00080 0.00119 -3.13683 D34 3.12434 -0.00001 -0.00261 -0.00200 -0.00461 3.11974 D35 -1.01264 -0.00001 -0.00183 -0.00124 -0.00308 -1.01572 D36 0.99282 0.00001 -0.00194 -0.00115 -0.00309 0.98973 D37 -1.04502 -0.00006 -0.00285 -0.00208 -0.00493 -1.04994 D38 1.10118 -0.00006 -0.00207 -0.00133 -0.00340 1.09779 D39 3.10665 -0.00004 -0.00218 -0.00124 -0.00341 3.10323 D40 1.00869 0.00004 -0.00341 -0.00073 -0.00414 1.00455 D41 -3.12830 0.00005 -0.00263 0.00002 -0.00260 -3.13090 D42 -1.12283 0.00007 -0.00274 0.00011 -0.00262 -1.12545 D43 1.55130 -0.00012 -0.02435 -0.02474 -0.04909 1.50221 D44 -1.56349 -0.00009 -0.02604 -0.02434 -0.05039 -1.61388 D45 -0.57231 -0.00017 -0.02581 -0.02591 -0.05173 -0.62404 D46 2.59609 -0.00014 -0.02751 -0.02552 -0.05302 2.54306 D47 -2.61151 -0.00012 -0.02574 -0.02507 -0.05081 -2.66232 D48 0.55689 -0.00008 -0.02744 -0.02467 -0.05211 0.50478 D49 -2.99830 0.00006 0.01706 0.01449 0.03156 -2.96674 D50 0.16926 0.00008 0.01657 0.01583 0.03240 0.20165 D51 1.18671 -0.00000 0.01655 0.01380 0.03034 1.21705 D52 -1.92892 0.00002 0.01605 0.01513 0.03118 -1.89774 D53 -0.90769 0.00010 0.01683 0.01416 0.03100 -0.87669 D54 2.25987 0.00013 0.01633 0.01550 0.03184 2.29170 D55 2.09214 -0.00007 0.00151 -0.00304 -0.00152 2.09061 D56 -1.05191 0.00006 -0.00140 0.00572 0.00432 -1.04759 D57 -2.14333 -0.00002 0.00276 -0.00304 -0.00028 -2.14361 D58 0.99581 0.00010 -0.00015 0.00571 0.00556 1.00137 D59 -0.02389 -0.00007 0.00204 -0.00347 -0.00143 -0.02532 D60 3.11526 0.00006 -0.00088 0.00529 0.00441 3.11967 D61 -0.97907 0.00002 0.00734 0.00772 0.01506 -0.96401 D62 2.18306 0.00003 0.00867 0.00503 0.01370 2.19676 D63 1.13321 0.00001 0.00680 0.00789 0.01469 1.14790 D64 -1.98784 0.00002 0.00813 0.00520 0.01333 -1.97451 D65 -3.06847 0.00003 0.00786 0.00795 0.01581 -3.05266 D66 0.09367 0.00003 0.00919 0.00526 0.01445 0.10812 D67 -0.00838 0.00001 -0.00409 0.00041 -0.00368 -0.01206 D68 3.10960 -0.00002 -0.00365 -0.00083 -0.00448 3.10511 D69 -3.13719 0.00007 -0.00284 0.00054 -0.00230 -3.13949 D70 -0.01922 0.00004 -0.00240 -0.00070 -0.00310 -0.02231 D71 0.00494 0.00007 0.00104 -0.00111 -0.00007 0.00487 D72 3.12752 0.00006 -0.00019 0.00137 0.00117 3.12869 D73 3.12192 0.00004 0.00258 -0.00148 0.00110 3.12303 D74 -0.03868 0.00003 0.00135 0.00100 0.00235 -0.03633 D75 3.13186 -0.00004 0.00211 -0.00138 0.00074 3.13260 D76 -0.01585 -0.00005 0.00083 -0.00163 -0.00080 -0.01665 D77 0.01502 -0.00003 0.00163 -0.00013 0.00150 0.01652 D78 -3.13269 -0.00003 0.00034 -0.00038 -0.00003 -3.13272 Item Value Threshold Converged? Maximum Force 0.000840 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.118667 0.010000 NO RMS Displacement 0.032005 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.787192 0.000000 3 N 6.850721 9.550505 0.000000 4 N 2.519512 5.870521 4.391116 0.000000 5 N 7.064875 9.243642 2.287409 4.895680 0.000000 6 N 5.743944 7.595685 4.107746 4.222443 2.383629 7 C 3.603996 1.408652 8.322825 4.587113 7.988981 8 C 2.824150 2.347501 7.745603 3.756833 7.837471 9 C 3.948542 7.141033 2.933824 1.485241 3.779521 10 C 8.166192 9.678273 4.714353 6.464824 2.429564 11 C 4.045098 4.931549 4.931394 2.518158 5.318745 12 C 6.849443 8.727065 3.512944 5.006818 1.335794 13 C 6.152202 8.684591 1.357584 3.815857 1.342284 14 C 1.750062 3.712488 6.480031 2.293906 6.687591 15 C 2.570791 4.667244 5.179760 1.401028 5.528323 16 C 4.748680 7.454848 2.444084 2.497318 2.404447 17 C 1.692721 6.019740 5.308821 1.327865 5.707204 18 C 4.579116 6.904991 3.651141 2.896084 2.704260 19 H 5.439964 0.969735 10.068017 6.526912 9.557203 20 H 7.851140 10.407408 1.010469 5.392078 2.427786 21 H 6.580607 9.462235 1.005820 4.114250 3.232397 22 H 3.311118 2.092612 8.570749 4.705812 8.112274 23 H 4.016350 2.093164 7.718849 4.425865 7.208416 24 H 2.914757 2.556638 8.571005 4.389645 8.772456 25 H 3.699566 2.546879 7.749751 4.110224 7.976152 26 H 4.195362 7.944473 3.071857 2.078309 4.196821 27 H 4.541160 7.296956 2.821838 2.078506 4.094376 28 H 8.363551 9.307708 5.383681 6.771718 3.146827 29 H 8.315506 10.011303 5.394613 6.838198 3.163459 30 H 8.991444 10.586348 4.647231 7.111173 2.514429 31 H 4.630382 5.474130 4.314389 2.808262 4.404674 32 H 4.602455 5.732105 4.757354 2.881380 5.586925 33 H 4.407049 4.159589 5.939382 3.413431 6.164102 34 H 2.472846 7.026208 5.278482 2.119136 5.731630 35 H 3.701398 6.054347 4.579968 2.553667 3.792932 6 7 8 9 10 6 N 0.000000 7 C 6.307778 0.000000 8 C 6.490739 1.540179 0.000000 9 C 3.804959 5.864987 5.106941 0.000000 10 C 2.429632 8.487653 8.766354 5.717188 0.000000 11 C 4.811145 3.967811 3.233626 2.989680 6.737827 12 C 1.347784 7.472707 7.563548 4.216427 1.500802 13 C 2.752893 7.413640 7.032844 2.543503 3.665393 14 C 5.473063 2.542077 1.499489 3.709471 7.820198 15 C 4.665069 3.482805 2.593042 2.545700 6.901130 16 C 2.409137 6.140056 5.735873 1.509377 4.208106 17 C 4.764706 4.717649 3.920809 2.458983 7.092727 18 C 1.331756 5.560973 5.492877 2.567455 3.639107 19 H 7.772344 1.954308 3.213332 7.758070 9.753165 20 H 4.620711 9.201565 8.673585 3.942288 4.710437 21 H 4.781493 8.263147 7.512174 2.655526 5.659420 22 H 6.235083 1.102535 2.174431 6.034283 8.471473 23 H 5.528524 1.102191 2.174526 5.519111 7.588046 24 H 7.411445 2.151519 1.095202 5.810249 9.739778 25 H 6.856808 2.153264 1.094584 5.299271 9.013138 26 H 4.410664 6.653168 5.812027 1.096930 6.211885 27 H 4.490856 6.133701 5.245560 1.095937 6.197552 28 H 2.729376 8.211119 8.637403 6.174618 1.095637 29 H 2.710471 8.789554 9.139912 6.183070 1.095251 30 H 3.342893 9.405305 9.598169 6.185999 1.090639 31 H 3.974932 4.449505 4.025860 2.882406 5.732727 32 H 5.504771 4.875990 3.921244 3.063785 7.286396 33 H 5.466180 3.422865 2.820498 4.060062 7.349497 34 H 4.936512 5.712060 4.969039 2.720409 7.146713 35 H 2.049330 4.675601 4.683736 2.813171 4.478299 11 12 13 14 15 11 C 0.000000 12 C 5.434928 0.000000 13 C 4.429614 2.299548 0.000000 14 C 2.575258 6.510550 5.790211 0.000000 15 C 1.497321 5.523482 4.561403 1.370962 0.000000 16 C 3.482603 2.707373 1.420510 4.443907 3.298680 17 C 3.687259 5.686065 4.699045 2.457523 2.294430 18 C 3.794512 2.271552 2.373756 4.330729 3.459413 19 H 5.596788 8.924494 9.118587 4.464004 5.369378 20 H 5.764040 3.760436 2.030998 7.445292 6.130157 21 H 4.723516 4.377726 2.095032 6.227241 4.930647 22 H 4.634332 7.493163 7.582471 2.799908 3.860817 23 H 3.520147 6.644592 6.749779 2.780313 3.310611 24 H 4.175127 8.514694 7.910472 2.144225 3.396910 25 H 2.923798 7.809532 7.147406 2.132564 2.782054 26 H 3.988591 4.736289 2.946894 4.347740 3.363304 27 H 2.671798 4.725796 2.806372 3.985007 2.695735 28 H 6.708914 2.139412 4.294669 7.853199 6.994999 29 H 7.396106 2.138488 4.309074 8.169531 7.367652 30 H 7.324016 2.145260 3.855403 8.614724 7.596183 31 H 1.094728 4.486703 3.677119 3.313157 2.150797 32 H 1.096663 5.944698 4.563708 3.251772 2.154741 33 H 1.090712 6.155046 5.393847 2.714398 2.134639 34 H 4.621731 5.765242 4.742134 3.527388 3.314895 35 H 3.631917 3.243958 3.382246 3.560004 2.977941 16 17 18 19 20 16 C 0.000000 17 C 3.358748 0.000000 18 C 1.392186 3.495040 0.000000 19 H 7.917710 6.655900 7.226401 0.000000 20 H 3.332804 6.310589 4.404377 10.894486 0.000000 21 H 2.724718 5.031130 4.082596 10.061107 1.729794 22 H 6.252142 4.559764 5.529938 2.348578 9.469206 23 H 5.568701 4.784846 4.911900 2.369692 8.540280 24 H 6.578751 4.295399 6.371039 3.449362 9.526366 25 H 5.962429 4.547338 5.871041 3.456533 8.635077 26 H 2.179101 2.543152 3.235771 8.585947 4.049956 27 H 2.167691 3.227647 3.345574 7.971214 3.772756 28 H 4.689783 7.459126 3.973423 9.302388 5.407616 29 H 4.699610 7.280211 3.966178 10.039550 5.437814 30 H 4.709654 7.807411 4.415443 10.694267 4.410331 31 H 2.893712 4.045682 3.132280 6.002429 5.071905 32 H 3.812122 4.088670 4.452942 6.467358 5.556694 33 H 4.462825 4.428075 4.571303 4.820103 6.724965 34 H 3.536360 1.081210 3.744022 7.627772 6.249813 35 H 2.158792 2.902874 1.089700 6.367861 5.404005 21 22 23 24 25 21 H 0.000000 22 H 8.549893 0.000000 23 H 7.761035 1.777263 0.000000 24 H 8.264106 2.501023 3.065757 0.000000 25 H 7.473941 3.066606 2.514139 1.751987 0.000000 26 H 2.647287 6.718464 6.414392 6.379411 6.080757 27 H 2.317990 6.480342 5.770891 5.965751 5.213944 28 H 6.295767 8.245454 7.241271 9.648015 8.836666 29 H 6.314915 8.637292 7.944731 10.060878 9.502178 30 H 5.643417 9.446158 8.494585 10.583288 9.775617 31 H 4.310065 5.038362 3.767355 5.041478 3.807192 32 H 4.368627 5.576479 4.531243 4.721481 3.455463 33 H 5.764592 4.281107 2.970367 3.797771 2.255084 34 H 5.005663 5.442993 5.773100 5.267666 5.620752 35 H 4.864382 4.530916 4.128151 5.509653 5.208699 26 27 28 29 30 26 H 0.000000 27 H 1.759687 0.000000 28 H 6.811510 6.591604 0.000000 29 H 6.570378 6.806782 1.759487 0.000000 30 H 6.613777 6.554257 1.785871 1.787034 0.000000 31 H 3.970987 2.645870 5.672031 6.451271 6.295201 32 H 3.938626 2.382203 7.335803 8.006994 7.747591 33 H 5.050637 3.751942 7.173888 8.014532 7.977715 34 H 2.381657 3.609060 7.650422 7.228964 7.813127 35 H 3.474885 3.666369 4.684906 4.671879 5.354789 31 32 33 34 35 31 H 0.000000 32 H 1.777039 0.000000 33 H 1.767851 1.765167 0.000000 34 H 4.866392 4.933300 5.440161 0.000000 35 H 3.201662 4.442894 4.286147 3.294746 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.607691 -1.202024 -1.502061 2 8 0 4.978532 2.325947 0.700152 3 7 0 -3.663008 -1.708428 1.209816 4 7 0 0.510197 -1.392336 -0.119223 5 7 0 -4.043715 0.355272 0.299628 6 7 0 -2.398513 1.557006 -0.937642 7 6 0 3.815379 1.779164 0.123608 8 6 0 3.788833 0.306242 0.572995 9 6 0 -0.887166 -1.723049 0.260180 10 6 0 -4.605282 2.526997 -0.633666 11 6 0 0.951569 -0.183053 2.045019 12 6 0 -3.629197 1.409461 -0.408331 13 6 0 -3.178638 -0.648576 0.513300 14 6 0 2.591675 -0.448519 0.077398 15 6 0 1.379466 -0.645536 0.686718 16 6 0 -1.849661 -0.586407 0.015500 17 6 0 1.017917 -1.744984 -1.294419 18 6 0 -1.545062 0.559347 -0.714329 19 1 0 5.062836 3.252618 0.427093 20 1 0 -4.605443 -1.637575 1.567369 21 1 0 -3.116695 -2.512695 1.467441 22 1 0 3.830461 1.830026 -0.977650 23 1 0 2.898956 2.287418 0.465179 24 1 0 4.712538 -0.173365 0.232092 25 1 0 3.813988 0.277581 1.666914 26 1 0 -1.152133 -2.626078 -0.303369 27 1 0 -0.859220 -2.008158 1.318012 28 1 0 -4.215858 3.456720 -0.204267 29 1 0 -4.731685 2.701693 -1.707480 30 1 0 -5.570829 2.293554 -0.183423 31 1 0 0.022510 0.393585 1.992407 32 1 0 0.795181 -1.029175 2.724938 33 1 0 1.719576 0.455132 2.483810 34 1 0 0.462853 -2.315597 -2.026075 35 1 0 -0.552085 0.691996 -1.143105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411575 0.1911042 0.1720416 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.1713699635 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70438970 A.U. after 11 cycles Convg = 0.8198D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000685493 RMS 0.000147824 Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00127 0.00232 0.00892 0.00964 0.01127 Eigenvalues --- 0.01188 0.01389 0.01437 0.01449 0.01643 Eigenvalues --- 0.01781 0.01849 0.01994 0.02012 0.02080 Eigenvalues --- 0.02164 0.02207 0.02301 0.02519 0.02945 Eigenvalues --- 0.03361 0.04052 0.04626 0.05138 0.05473 Eigenvalues --- 0.05572 0.05952 0.06495 0.07277 0.07473 Eigenvalues --- 0.07520 0.07746 0.09573 0.10311 0.11017 Eigenvalues --- 0.13058 0.13340 0.13487 0.15663 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16023 Eigenvalues --- 0.16035 0.16055 0.16175 0.16345 0.22041 Eigenvalues --- 0.22311 0.22338 0.23290 0.23902 0.24411 Eigenvalues --- 0.24861 0.24983 0.24997 0.25003 0.25027 Eigenvalues --- 0.25058 0.25165 0.27270 0.28330 0.31205 Eigenvalues --- 0.32464 0.33306 0.33992 0.34277 0.34413 Eigenvalues --- 0.34501 0.34528 0.34547 0.34662 0.34673 Eigenvalues --- 0.34697 0.34705 0.34718 0.34756 0.34881 Eigenvalues --- 0.35047 0.36793 0.37246 0.40928 0.41610 Eigenvalues --- 0.42162 0.43229 0.44076 0.47276 0.50482 Eigenvalues --- 0.51323 0.51461 0.52146 0.53150 0.54273 Eigenvalues --- 0.54924 0.61115 0.63245 0.730451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.18167 0.16792 -0.53808 0.10916 0.04369 DIIS coeff's: 0.03913 0.00326 -0.00674 Cosine: 0.945 > 0.500 Length: 1.159 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01672354 RMS(Int)= 0.00013245 Iteration 2 RMS(Cart)= 0.00023443 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30714 -0.00018 -0.00007 -0.00001 -0.00009 3.30705 R2 3.19878 -0.00028 -0.00002 -0.00023 -0.00025 3.19853 R3 2.66197 0.00030 0.00120 -0.00014 0.00106 2.66303 R4 1.83253 -0.00005 -0.00009 0.00004 -0.00004 1.83249 R5 2.56546 0.00069 0.00003 0.00031 0.00034 2.56580 R6 1.90951 0.00041 -0.00055 0.00005 -0.00049 1.90902 R7 1.90072 0.00052 -0.00027 0.00009 -0.00018 1.90055 R8 2.80670 -0.00043 -0.00153 -0.00000 -0.00153 2.80517 R9 2.64756 0.00009 -0.00088 0.00036 -0.00052 2.64704 R10 2.50930 0.00022 -0.00043 0.00058 0.00015 2.50945 R11 2.52428 -0.00024 -0.00048 0.00007 -0.00040 2.52388 R12 2.53655 -0.00009 -0.00044 0.00032 -0.00012 2.53643 R13 2.54694 0.00026 -0.00027 0.00059 0.00033 2.54727 R14 2.51665 -0.00002 -0.00091 0.00055 -0.00035 2.51630 R15 2.91052 -0.00015 -0.00069 -0.00003 -0.00072 2.90979 R16 2.08349 -0.00003 0.00006 -0.00009 -0.00004 2.08345 R17 2.08284 -0.00005 -0.00014 -0.00010 -0.00024 2.08260 R18 2.83362 0.00039 -0.00036 0.00056 0.00019 2.83382 R19 2.06963 0.00001 0.00021 -0.00003 0.00018 2.06981 R20 2.06846 -0.00002 0.00002 -0.00025 -0.00023 2.06823 R21 2.85231 0.00042 0.00086 0.00011 0.00097 2.85328 R22 2.07290 -0.00002 0.00025 -0.00020 0.00005 2.07295 R23 2.07102 -0.00000 0.00026 -0.00023 0.00003 2.07105 R24 2.83610 0.00027 -0.00059 0.00053 -0.00006 2.83605 R25 2.07045 0.00004 -0.00005 0.00005 0.00000 2.07045 R26 2.06972 0.00008 -0.00001 0.00015 0.00015 2.06987 R27 2.06101 0.00001 0.00021 -0.00009 0.00012 2.06113 R28 2.82953 0.00013 -0.00018 0.00024 0.00007 2.82959 R29 2.06874 0.00001 0.00024 -0.00021 0.00003 2.06877 R30 2.07239 -0.00000 0.00022 -0.00014 0.00009 2.07248 R31 2.06115 0.00004 -0.00020 0.00013 -0.00008 2.06107 R32 2.68438 -0.00006 -0.00020 0.00002 -0.00019 2.68419 R33 2.59074 0.00007 -0.00025 0.00047 0.00022 2.59096 R34 2.63085 0.00002 0.00001 0.00039 0.00040 2.63125 R35 2.04319 0.00044 -0.00031 0.00033 0.00002 2.04321 R36 2.05923 0.00058 -0.00075 0.00066 -0.00009 2.05914 A1 1.58960 0.00026 0.00013 -0.00007 0.00007 1.58967 A2 1.90441 0.00002 -0.00033 -0.00018 -0.00051 1.90390 A3 2.04831 -0.00002 0.00083 0.00016 0.00096 2.04927 A4 2.16744 0.00006 -0.00074 0.00075 -0.00002 2.16742 A5 2.06237 0.00000 0.00025 0.00038 0.00059 2.06297 A6 2.15974 0.00012 -0.00010 0.00059 0.00049 2.16023 A7 2.12549 -0.00010 -0.00027 -0.00013 -0.00041 2.12508 A8 1.99702 -0.00002 0.00043 -0.00050 -0.00007 1.99696 A9 2.06528 -0.00006 0.00004 0.00023 0.00027 2.06555 A10 2.02340 -0.00032 -0.00009 -0.00032 -0.00040 2.02300 A11 1.84006 -0.00027 -0.00007 -0.00057 -0.00064 1.83942 A12 1.96017 0.00003 -0.00010 -0.00075 -0.00085 1.95932 A13 1.96137 0.00005 -0.00004 -0.00023 -0.00028 1.96109 A14 1.91324 0.00015 -0.00004 0.00096 0.00093 1.91417 A15 1.91372 0.00009 -0.00025 0.00053 0.00028 1.91400 A16 1.87512 -0.00004 0.00049 0.00012 0.00060 1.87571 A17 1.98088 0.00017 -0.00080 0.00112 0.00032 1.98121 A18 1.88961 -0.00005 0.00104 0.00006 0.00110 1.89070 A19 1.89256 -0.00004 0.00002 -0.00056 -0.00054 1.89202 A20 1.92843 -0.00006 0.00015 -0.00040 -0.00026 1.92817 A21 1.91291 -0.00006 0.00005 -0.00045 -0.00040 1.91251 A22 1.85483 0.00003 -0.00043 0.00019 -0.00025 1.85458 A23 1.97236 0.00002 0.00024 -0.00022 0.00002 1.97237 A24 1.85389 0.00006 -0.00029 0.00062 0.00033 1.85422 A25 1.85512 -0.00001 0.00013 0.00046 0.00059 1.85571 A26 1.96343 -0.00008 0.00086 -0.00042 0.00044 1.96387 A27 1.94834 0.00002 -0.00022 -0.00045 -0.00068 1.94766 A28 1.86281 -0.00001 -0.00077 0.00012 -0.00067 1.86214 A29 1.91969 0.00004 0.00019 -0.00003 0.00016 1.91985 A30 1.91881 0.00012 0.00033 0.00036 0.00068 1.91950 A31 1.93309 -0.00003 0.00041 -0.00023 0.00018 1.93327 A32 1.86494 -0.00010 0.00041 -0.00058 -0.00017 1.86477 A33 1.91187 0.00000 -0.00059 0.00031 -0.00029 1.91159 A34 1.91422 -0.00003 -0.00076 0.00016 -0.00060 1.91362 A35 1.94081 0.00009 -0.00003 0.00002 -0.00001 1.94080 A36 1.94429 0.00004 0.00049 -0.00021 0.00028 1.94457 A37 1.92245 -0.00014 -0.00004 -0.00004 -0.00008 1.92237 A38 1.89144 -0.00006 -0.00044 0.00021 -0.00023 1.89121 A39 1.88463 0.00004 -0.00019 0.00001 -0.00018 1.88445 A40 1.87804 0.00003 0.00018 0.00003 0.00021 1.87825 A41 2.18694 0.00024 0.00012 -0.00003 0.00010 2.18704 A42 2.05488 -0.00014 -0.00010 0.00014 0.00002 2.05491 A43 2.04136 -0.00010 -0.00002 -0.00009 -0.00012 2.04124 A44 2.02148 0.00003 0.00042 -0.00028 0.00014 2.02162 A45 2.15048 -0.00005 -0.00026 0.00031 0.00006 2.15054 A46 2.11115 0.00002 -0.00015 -0.00005 -0.00020 2.11095 A47 2.10331 0.00014 0.00011 -0.00031 -0.00021 2.10311 A48 1.92553 -0.00015 -0.00033 0.00011 -0.00021 1.92532 A49 2.25411 0.00001 0.00023 0.00020 0.00043 2.25454 A50 2.10502 -0.00001 -0.00056 0.00010 -0.00046 2.10455 A51 1.94931 0.00005 0.00016 0.00002 0.00018 1.94949 A52 2.22872 -0.00004 0.00039 -0.00012 0.00027 2.22899 A53 2.10229 0.00031 0.00102 0.00106 0.00209 2.10438 A54 2.17149 -0.00030 -0.00099 -0.00104 -0.00203 2.16946 A55 2.00912 -0.00001 -0.00005 -0.00005 -0.00011 2.00901 A56 1.96328 -0.00015 -0.00041 0.00043 0.00002 1.96330 A57 2.17539 0.00013 -0.00081 0.00013 -0.00068 2.17471 A58 2.14452 0.00002 0.00121 -0.00056 0.00065 2.14517 A59 2.17028 0.00013 0.00009 0.00020 0.00029 2.17058 A60 2.01174 0.00001 -0.00001 0.00026 0.00024 2.01198 A61 2.10114 -0.00014 -0.00008 -0.00047 -0.00055 2.10059 D1 -3.12049 -0.00011 -0.00195 -0.00139 -0.00334 -3.12383 D2 0.00001 -0.00014 -0.00167 -0.00104 -0.00271 -0.00270 D3 -0.00518 0.00015 0.00210 0.00010 0.00220 -0.00298 D4 3.13599 0.00004 0.00132 -0.00018 0.00115 3.13714 D5 3.11153 0.00005 -0.00061 0.00117 0.00056 3.11209 D6 1.02892 0.00002 -0.00048 0.00077 0.00030 1.02922 D7 -1.08780 0.00002 -0.00095 0.00132 0.00035 -1.08746 D8 -0.07219 0.00041 0.00285 0.00668 0.00954 -0.06265 D9 3.08290 0.00038 0.00153 0.00816 0.00968 3.09258 D10 -3.10356 -0.00005 -0.00132 -0.00733 -0.00865 -3.11222 D11 0.05152 -0.00008 -0.00264 -0.00586 -0.00851 0.04302 D12 1.40062 0.00001 -0.00121 -0.00420 -0.00541 1.39521 D13 -2.72166 -0.00003 -0.00019 -0.00443 -0.00462 -2.72628 D14 -0.74221 -0.00002 -0.00116 -0.00381 -0.00498 -0.74718 D15 -1.69185 0.00001 -0.00276 -0.00301 -0.00577 -1.69762 D16 0.46906 -0.00004 -0.00174 -0.00324 -0.00498 0.46408 D17 2.44850 -0.00003 -0.00272 -0.00262 -0.00534 2.44317 D18 0.05308 0.00003 -0.00038 -0.00014 -0.00053 0.05255 D19 -3.10484 0.00001 -0.00072 -0.00058 -0.00130 -3.10614 D20 -3.13436 0.00003 0.00104 -0.00124 -0.00021 -3.13457 D21 -0.00911 0.00001 0.00071 -0.00168 -0.00098 -0.01008 D22 3.10587 -0.00012 -0.00062 -0.00018 -0.00081 3.10506 D23 -0.03531 -0.00000 0.00012 0.00009 0.00022 -0.03508 D24 0.00913 -0.00012 -0.00202 0.00087 -0.00115 0.00797 D25 -3.13205 -0.00001 -0.00127 0.00115 -0.00012 -3.13217 D26 0.00122 0.00001 -0.00048 0.00185 0.00136 0.00258 D27 -3.13667 -0.00011 -0.00106 -0.00390 -0.00495 3.14156 D28 -3.11407 -0.00003 -0.00017 0.00080 0.00064 -3.11343 D29 0.01436 -0.00000 0.00113 -0.00063 0.00050 0.01486 D30 -0.00727 -0.00001 -0.00019 -0.00152 -0.00171 -0.00898 D31 3.13064 0.00011 0.00038 0.00418 0.00456 3.13520 D32 -0.00254 0.00000 0.00020 -0.00000 0.00020 -0.00234 D33 -3.13683 0.00002 0.00020 0.00198 0.00219 -3.13464 D34 3.11974 0.00001 -0.00157 0.00209 0.00052 3.12026 D35 -1.01572 0.00001 -0.00116 0.00237 0.00121 -1.01451 D36 0.98973 0.00000 -0.00112 0.00233 0.00121 0.99094 D37 -1.04994 -0.00004 -0.00176 0.00139 -0.00037 -1.05031 D38 1.09779 -0.00004 -0.00135 0.00167 0.00032 1.09811 D39 3.10323 -0.00004 -0.00131 0.00163 0.00032 3.10355 D40 1.00455 0.00005 -0.00134 0.00241 0.00107 1.00563 D41 -3.13090 0.00005 -0.00093 0.00270 0.00176 -3.12914 D42 -1.12545 0.00005 -0.00089 0.00265 0.00176 -1.12369 D43 1.50221 -0.00008 -0.01313 -0.01483 -0.02796 1.47425 D44 -1.61388 -0.00004 -0.01345 -0.01525 -0.02871 -1.64259 D45 -0.62404 -0.00009 -0.01402 -0.01540 -0.02942 -0.65345 D46 2.54306 -0.00005 -0.01434 -0.01582 -0.03017 2.51289 D47 -2.66232 -0.00006 -0.01361 -0.01512 -0.02873 -2.69104 D48 0.50478 -0.00002 -0.01393 -0.01554 -0.02948 0.47531 D49 -2.96674 0.00002 0.00913 0.00789 0.01702 -2.94972 D50 0.20165 0.00006 0.01002 0.00955 0.01957 0.22122 D51 1.21705 -0.00001 0.00870 0.00755 0.01626 1.23331 D52 -1.89774 0.00002 0.00959 0.00920 0.01880 -1.87894 D53 -0.87669 0.00004 0.00932 0.00800 0.01730 -0.85939 D54 2.29170 0.00007 0.01020 0.00965 0.01985 2.31155 D55 2.09061 0.00007 0.00028 0.00343 0.00371 2.09433 D56 -1.04759 -0.00004 -0.00024 -0.00183 -0.00207 -1.04966 D57 -2.14361 0.00004 0.00109 0.00293 0.00402 -2.13959 D58 1.00137 -0.00007 0.00057 -0.00233 -0.00176 0.99961 D59 -0.02532 0.00006 0.00062 0.00322 0.00384 -0.02148 D60 3.11967 -0.00004 0.00010 -0.00204 -0.00194 3.11773 D61 -0.96401 -0.00001 0.00344 0.00251 0.00595 -0.95806 D62 2.19676 0.00001 0.00383 0.00303 0.00685 2.20361 D63 1.14790 -0.00000 0.00319 0.00265 0.00584 1.15374 D64 -1.97451 0.00002 0.00358 0.00316 0.00674 -1.96777 D65 -3.05266 -0.00003 0.00371 0.00252 0.00623 -3.04643 D66 0.10812 -0.00001 0.00410 0.00303 0.00713 0.11525 D67 -0.01206 0.00006 0.00114 -0.00070 0.00044 -0.01162 D68 3.10511 0.00003 0.00032 -0.00223 -0.00191 3.10320 D69 -3.13949 0.00003 -0.00026 0.00084 0.00059 -3.13890 D70 -0.02231 -0.00000 -0.00108 -0.00068 -0.00177 -0.02408 D71 0.00487 0.00010 0.00088 0.00168 0.00255 0.00742 D72 3.12869 0.00008 0.00052 0.00120 0.00171 3.13041 D73 3.12303 0.00006 0.00118 0.00206 0.00324 3.12627 D74 -0.03633 0.00004 0.00082 0.00158 0.00240 -0.03393 D75 3.13260 -0.00003 -0.00042 -0.00054 -0.00096 3.13164 D76 -0.01665 -0.00004 -0.00042 -0.00262 -0.00304 -0.01969 D77 0.01652 0.00000 0.00041 0.00102 0.00143 0.01795 D78 -3.13272 -0.00002 0.00040 -0.00105 -0.00065 -3.13338 Item Value Threshold Converged? Maximum Force 0.000685 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.058911 0.010000 NO RMS Displacement 0.016762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.776292 0.000000 3 N 6.853795 9.551363 0.000000 4 N 2.519476 5.875762 4.390674 0.000000 5 N 7.065001 9.249229 2.287606 4.894084 0.000000 6 N 5.741606 7.615138 4.108180 4.221663 2.383658 7 C 3.587416 1.409213 8.330898 4.594392 8.000584 8 C 2.824030 2.347054 7.733882 3.757027 7.828507 9 C 3.947553 7.150337 2.936785 1.484432 3.780815 10 C 8.164361 9.691791 4.714294 6.463363 2.429378 11 C 4.045079 4.950235 4.908048 2.517619 5.300438 12 C 6.848258 8.738454 3.513040 5.005345 1.335581 13 C 6.153469 8.690211 1.357762 3.814926 1.342220 14 C 1.750016 3.712578 6.472385 2.293914 6.680680 15 C 2.570655 4.675948 5.168811 1.400752 5.518891 16 C 4.749169 7.466701 2.444189 2.497090 2.404170 17 C 1.692588 6.017297 5.316980 1.327943 5.711774 18 C 4.577547 6.925532 3.651363 2.896148 2.703882 19 H 5.423826 0.969712 10.078190 6.534646 9.572969 20 H 7.853886 10.408989 1.010208 5.391707 2.428621 21 H 6.583897 9.464790 1.005725 4.114428 3.232551 22 H 3.288200 2.092500 8.592476 4.716342 8.143493 23 H 3.995793 2.093365 7.734198 4.437502 7.221001 24 H 2.923633 2.556342 8.555049 4.386529 8.765611 25 H 3.704580 2.546178 7.723013 4.107233 7.947261 26 H 4.194031 7.950062 3.088161 2.077878 4.203471 27 H 4.540482 7.311467 2.813347 2.078262 4.092024 28 H 8.356878 9.319354 5.386287 6.770030 3.147986 29 H 8.318258 10.033506 5.392503 6.838179 3.162448 30 H 8.990586 10.595518 4.647203 7.109700 2.514483 31 H 4.630426 5.501827 4.282859 2.805525 4.380311 32 H 4.602425 5.745400 4.737347 2.883341 5.574050 33 H 4.407228 4.180950 5.912226 3.412704 6.139654 34 H 2.472320 7.022196 5.295815 2.119587 5.743053 35 H 3.697909 6.082789 4.579892 2.554019 3.792524 6 7 8 9 10 6 N 0.000000 7 C 6.329500 0.000000 8 C 6.494769 1.539797 0.000000 9 C 3.804626 5.877506 5.106743 0.000000 10 C 2.429662 8.504939 8.763130 5.717620 0.000000 11 C 4.811704 3.993427 3.234607 2.988988 6.728619 12 C 1.347959 7.488427 7.559555 4.216859 1.500771 13 C 2.753176 7.425166 7.024980 2.545385 3.665283 14 C 5.473977 2.542109 1.499592 3.708887 7.816429 15 C 4.665203 3.495610 2.593503 2.545072 6.895968 16 C 2.409349 6.156007 5.735229 1.509892 4.207986 17 C 4.763189 4.713852 3.920834 2.458056 7.093941 18 C 1.331569 5.583896 5.499900 2.566725 3.638807 19 H 7.800336 1.954451 3.212723 7.772424 9.777705 20 H 4.621629 9.210792 8.661501 3.945346 4.710978 21 H 4.781774 8.272327 7.502730 2.658570 5.659387 22 H 6.277134 1.102516 2.174765 6.051688 8.512762 23 H 5.544969 1.102065 2.174302 5.539107 7.599876 24 H 7.422470 2.152070 1.095298 5.804479 9.743896 25 H 6.842338 2.152438 1.094463 5.293771 8.987279 26 H 4.405951 6.660452 5.811957 1.096957 6.212010 27 H 4.494637 6.152547 5.246771 1.095950 6.199195 28 H 2.730302 8.226500 8.631710 6.177662 1.095637 29 H 2.710403 8.813510 9.144960 6.181333 1.095327 30 H 3.343107 9.419674 9.591026 6.187023 1.090703 31 H 3.975761 4.484028 4.031013 2.877650 5.721901 32 H 5.509399 4.896366 3.917603 3.067695 7.282249 33 H 5.462320 3.451018 2.822370 4.058867 7.333444 34 H 4.934814 5.706280 4.968903 2.720147 7.151363 35 H 2.049282 4.704855 4.700176 2.810842 4.478276 11 12 13 14 15 11 C 0.000000 12 C 5.424131 0.000000 13 C 4.412030 2.299499 0.000000 14 C 2.575558 6.506436 5.784373 0.000000 15 C 1.497355 5.517596 4.552744 1.371076 0.000000 16 C 3.476615 2.707248 1.420411 4.442828 3.295911 17 C 3.686926 5.688020 4.704454 2.457479 2.294210 18 C 3.799707 2.271260 2.373768 4.334352 3.462762 19 H 5.623742 8.945845 9.133271 4.464007 5.381760 20 H 5.741421 3.761074 2.031525 7.437541 6.119597 21 H 4.704811 4.377748 2.095105 6.221420 4.922162 22 H 4.663998 7.530566 7.609523 2.800946 3.877082 23 H 3.561507 6.657141 6.765378 2.781040 3.330476 24 H 4.165424 8.516274 7.901806 2.144202 3.391599 25 H 2.913181 7.784754 7.123160 2.132273 2.776746 26 H 3.989409 4.737340 2.955935 4.347456 3.363523 27 H 2.675053 4.726495 2.802391 3.985771 2.697387 28 H 6.703153 2.139504 4.296844 7.847124 6.990028 29 H 7.391528 2.139014 4.307422 8.171784 7.366736 30 H 7.309435 2.145413 3.855393 8.608804 7.588475 31 H 1.094744 4.472926 3.652292 3.315271 2.150834 32 H 1.096708 5.939176 4.551177 3.250149 2.155003 33 H 1.090670 6.138071 5.372188 2.715019 2.134583 34 H 4.621631 5.771219 4.754297 3.527268 3.314868 35 H 3.648812 3.243836 3.382018 3.570245 2.989071 16 17 18 19 20 16 C 0.000000 17 C 3.360941 0.000000 18 C 1.392399 3.492732 0.000000 19 H 7.936726 6.652110 7.253775 0.000000 20 H 3.333196 6.318299 4.404943 10.906389 0.000000 21 H 2.724684 5.038420 4.082696 10.072170 1.729797 22 H 6.280602 4.555709 5.568393 2.348061 9.493095 23 H 5.588017 4.780379 4.932896 2.369377 8.557159 24 H 6.577684 4.297319 6.382146 3.449308 9.509744 25 H 5.948747 4.548269 5.863295 3.455460 8.606850 26 H 2.179885 2.541274 3.229021 8.594549 4.064560 27 H 2.167671 3.226034 3.349937 7.992697 3.766483 28 H 4.691992 7.457277 3.975070 9.325673 5.412030 29 H 4.698136 7.283040 3.964935 10.072072 5.434973 30 H 4.709624 7.810609 4.415278 10.715049 4.410828 31 H 2.883235 4.043870 3.137661 6.041095 5.041664 32 H 3.811018 4.090003 4.461446 6.489449 5.537552 33 H 4.454282 4.427672 4.573402 4.849763 6.697515 34 H 3.541025 1.081221 3.739848 7.621599 6.266441 35 H 2.158609 2.894826 1.089651 6.401040 5.404295 21 22 23 24 25 21 H 0.000000 22 H 8.568589 0.000000 23 H 7.780177 1.777536 0.000000 24 H 8.247216 2.502574 3.066167 0.000000 25 H 7.453708 3.066397 2.512763 1.751803 0.000000 26 H 2.664058 6.727420 6.428084 6.373971 6.079502 27 H 2.308730 6.501865 5.802975 5.955607 5.211315 28 H 6.299715 8.285075 7.251178 9.649683 8.808052 29 H 6.311605 8.685860 7.959804 10.075837 9.484936 30 H 5.643447 9.484772 8.505208 10.582129 9.744931 31 H 4.284001 5.081614 3.817103 5.039225 3.796054 32 H 4.352552 5.598255 4.570672 4.701413 3.445612 33 H 5.743844 4.311716 3.014945 3.789396 2.242446 34 H 5.020587 5.436071 5.765994 5.270200 5.622207 35 H 4.864070 4.573766 4.152948 5.531286 5.212728 26 27 28 29 30 26 H 0.000000 27 H 1.759278 0.000000 28 H 6.813481 6.598992 0.000000 29 H 6.565708 6.805860 1.759440 0.000000 30 H 6.617163 6.554361 1.785743 1.786771 0.000000 31 H 3.966718 2.645292 5.667089 6.445192 6.277594 32 H 3.944969 2.389407 7.336364 8.005674 7.738229 33 H 5.051429 3.755675 7.160097 8.005009 7.955324 34 H 2.379387 3.607015 7.651244 7.233281 7.821847 35 H 3.462435 3.672218 4.686573 4.671299 5.354834 31 32 33 34 35 31 H 0.000000 32 H 1.776940 0.000000 33 H 1.767717 1.765306 0.000000 34 H 4.864239 4.935552 5.439848 0.000000 35 H 3.221073 4.460025 4.301830 3.279968 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.610691 -1.186293 -1.501998 2 8 0 4.990580 2.313872 0.711132 3 7 0 -3.659036 -1.705623 1.217436 4 7 0 0.508349 -1.391369 -0.128732 5 7 0 -4.040841 0.359231 0.309831 6 7 0 -2.403582 1.554500 -0.944179 7 6 0 3.831945 1.770899 0.120686 8 6 0 3.782458 0.305270 0.590214 9 6 0 -0.889095 -1.727981 0.241919 10 6 0 -4.606241 2.529045 -0.625105 11 6 0 0.936910 -0.194995 2.044613 12 6 0 -3.629546 1.411565 -0.402354 13 6 0 -3.177252 -0.647276 0.516504 14 6 0 2.587339 -0.445376 0.083263 15 6 0 1.372355 -0.647932 0.685456 16 6 0 -1.852508 -0.589307 0.007331 17 6 0 1.021976 -1.735496 -1.303975 18 6 0 -1.551461 0.554515 -0.727392 19 1 0 5.088965 3.235799 0.427032 20 1 0 -4.600913 -1.636109 1.575982 21 1 0 -3.114995 -2.514630 1.464437 22 1 0 3.868373 1.806813 -0.980642 23 1 0 2.915132 2.293322 0.438609 24 1 0 4.707541 -0.188963 0.274567 25 1 0 3.786326 0.292694 1.684597 26 1 0 -1.151148 -2.625145 -0.332310 27 1 0 -0.865010 -2.025127 1.296543 28 1 0 -4.212686 3.460395 -0.203062 29 1 0 -4.741625 2.699348 -1.698609 30 1 0 -5.568545 2.298862 -0.166171 31 1 0 0.003619 0.374787 1.991861 32 1 0 0.784785 -1.045267 2.720382 33 1 0 1.698613 0.447188 2.488429 34 1 0 0.471945 -2.302762 -2.042024 35 1 0 -0.561574 0.683768 -1.164149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6423019 0.1907909 0.1720308 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.1375021969 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70441139 A.U. after 10 cycles Convg = 0.9890D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000618230 RMS 0.000127037 Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 8.96D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00078 0.00232 0.00892 0.00960 0.01125 Eigenvalues --- 0.01188 0.01363 0.01431 0.01452 0.01638 Eigenvalues --- 0.01719 0.01804 0.02001 0.02022 0.02100 Eigenvalues --- 0.02164 0.02213 0.02290 0.02567 0.03020 Eigenvalues --- 0.03488 0.04071 0.04509 0.05139 0.05472 Eigenvalues --- 0.05577 0.05959 0.06566 0.07277 0.07469 Eigenvalues --- 0.07527 0.07764 0.09586 0.10328 0.10999 Eigenvalues --- 0.13074 0.13330 0.13472 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.16029 Eigenvalues --- 0.16076 0.16129 0.16183 0.16583 0.22047 Eigenvalues --- 0.22332 0.22559 0.23306 0.24225 0.24514 Eigenvalues --- 0.24825 0.24983 0.24996 0.25004 0.25005 Eigenvalues --- 0.25120 0.25189 0.27014 0.28301 0.31214 Eigenvalues --- 0.32374 0.33079 0.33981 0.34289 0.34446 Eigenvalues --- 0.34500 0.34531 0.34553 0.34642 0.34675 Eigenvalues --- 0.34705 0.34710 0.34719 0.34762 0.34786 Eigenvalues --- 0.35033 0.36345 0.38339 0.40934 0.41717 Eigenvalues --- 0.42208 0.43207 0.44092 0.46675 0.50389 Eigenvalues --- 0.51314 0.51519 0.52690 0.53162 0.53998 Eigenvalues --- 0.55793 0.61161 0.63815 0.726331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.65789 -0.09228 -0.98052 0.17884 0.16737 DIIS coeff's: 0.13018 -0.05478 -0.00581 -0.00091 Cosine: 0.852 > 0.500 Length: 1.256 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02328023 RMS(Int)= 0.00026865 Iteration 2 RMS(Cart)= 0.00044934 RMS(Int)= 0.00003772 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30705 -0.00008 -0.00022 0.00016 -0.00006 3.30699 R2 3.19853 -0.00022 -0.00076 0.00003 -0.00074 3.19779 R3 2.66303 0.00006 0.00102 0.00006 0.00108 2.66411 R4 1.83249 -0.00002 -0.00012 0.00007 -0.00005 1.83244 R5 2.56580 0.00044 0.00099 -0.00034 0.00065 2.56645 R6 1.90902 0.00061 -0.00008 0.00043 0.00035 1.90936 R7 1.90055 0.00057 0.00030 0.00021 0.00051 1.90106 R8 2.80517 -0.00005 -0.00135 -0.00000 -0.00135 2.80382 R9 2.64704 0.00032 -0.00016 0.00025 0.00009 2.64713 R10 2.50945 0.00019 -0.00006 0.00050 0.00044 2.50989 R11 2.52388 -0.00013 -0.00068 0.00008 -0.00060 2.52328 R12 2.53643 0.00002 -0.00028 0.00031 0.00002 2.53645 R13 2.54727 0.00022 0.00052 0.00015 0.00067 2.54794 R14 2.51630 0.00009 -0.00039 0.00019 -0.00020 2.51610 R15 2.90979 -0.00002 -0.00047 -0.00034 -0.00081 2.90899 R16 2.08345 0.00000 0.00005 -0.00003 0.00002 2.08347 R17 2.08260 -0.00001 -0.00036 0.00018 -0.00018 2.08242 R18 2.83382 0.00032 0.00074 -0.00004 0.00069 2.83451 R19 2.06981 -0.00001 0.00014 0.00006 0.00019 2.07001 R20 2.06823 -0.00002 -0.00009 -0.00032 -0.00041 2.06782 R21 2.85328 0.00020 0.00128 0.00004 0.00132 2.85460 R22 2.07295 -0.00004 0.00010 -0.00018 -0.00008 2.07287 R23 2.07105 -0.00003 0.00002 -0.00012 -0.00010 2.07094 R24 2.83605 0.00026 0.00056 -0.00011 0.00045 2.83650 R25 2.07045 0.00006 0.00017 -0.00006 0.00011 2.07057 R26 2.06987 0.00002 0.00017 -0.00003 0.00014 2.07001 R27 2.06113 -0.00002 0.00015 -0.00012 0.00003 2.06116 R28 2.82959 0.00011 0.00034 -0.00009 0.00025 2.82984 R29 2.06877 -0.00003 0.00012 -0.00024 -0.00012 2.06865 R30 2.07248 -0.00002 0.00010 -0.00006 0.00004 2.07252 R31 2.06107 0.00004 0.00001 -0.00005 -0.00004 2.06103 R32 2.68419 -0.00004 -0.00009 -0.00026 -0.00036 2.68383 R33 2.59096 0.00001 0.00007 0.00007 0.00014 2.59110 R34 2.63125 -0.00002 0.00010 0.00032 0.00042 2.63167 R35 2.04321 0.00043 0.00058 0.00012 0.00070 2.04391 R36 2.05914 0.00062 0.00060 0.00039 0.00099 2.06013 A1 1.58967 0.00025 0.00070 -0.00035 0.00036 1.59003 A2 1.90390 0.00008 0.00015 -0.00022 -0.00007 1.90383 A3 2.04927 -0.00009 0.00087 -0.00014 0.00044 2.04971 A4 2.16742 0.00012 0.00034 0.00092 0.00098 2.16840 A5 2.06297 0.00000 0.00047 0.00068 0.00086 2.06383 A6 2.16023 0.00005 0.00053 -0.00006 0.00047 2.16070 A7 2.12508 -0.00003 -0.00052 0.00020 -0.00033 2.12475 A8 1.99696 -0.00002 0.00000 -0.00011 -0.00010 1.99685 A9 2.06555 -0.00009 -0.00013 0.00017 0.00004 2.06560 A10 2.02300 -0.00025 -0.00100 -0.00002 -0.00102 2.02197 A11 1.83942 -0.00017 -0.00102 -0.00014 -0.00116 1.83826 A12 1.95932 0.00004 -0.00082 0.00018 -0.00064 1.95868 A13 1.96109 0.00004 -0.00070 0.00060 -0.00011 1.96098 A14 1.91417 0.00009 0.00187 -0.00063 0.00125 1.91542 A15 1.91400 0.00005 0.00024 0.00006 0.00030 1.91430 A16 1.87571 -0.00004 0.00051 -0.00010 0.00040 1.87612 A17 1.98121 0.00026 0.00074 0.00088 0.00163 1.98283 A18 1.89070 -0.00013 0.00084 -0.00043 0.00041 1.89111 A19 1.89202 -0.00005 -0.00022 -0.00049 -0.00071 1.89131 A20 1.92817 -0.00007 -0.00028 -0.00052 -0.00081 1.92736 A21 1.91251 -0.00010 -0.00091 0.00021 -0.00069 1.91182 A22 1.85458 0.00006 -0.00022 0.00031 0.00009 1.85467 A23 1.97237 0.00004 -0.00037 0.00066 0.00029 1.97267 A24 1.85422 0.00001 0.00034 -0.00043 -0.00008 1.85414 A25 1.85571 -0.00005 0.00070 -0.00054 0.00016 1.85586 A26 1.96387 -0.00006 0.00082 -0.00049 0.00032 1.96419 A27 1.94766 0.00002 -0.00077 0.00018 -0.00060 1.94705 A28 1.86214 0.00003 -0.00067 0.00060 -0.00009 1.86205 A29 1.91985 0.00010 0.00101 -0.00034 0.00067 1.92052 A30 1.91950 -0.00006 0.00046 -0.00054 -0.00008 1.91942 A31 1.93327 -0.00006 0.00017 -0.00024 -0.00007 1.93320 A32 1.86477 -0.00006 -0.00067 0.00011 -0.00056 1.86421 A33 1.91159 0.00001 -0.00046 0.00053 0.00007 1.91165 A34 1.91362 0.00007 -0.00054 0.00049 -0.00005 1.91357 A35 1.94080 0.00004 0.00044 -0.00054 -0.00011 1.94069 A36 1.94457 0.00001 0.00065 -0.00042 0.00023 1.94479 A37 1.92237 -0.00009 -0.00079 0.00043 -0.00036 1.92201 A38 1.89121 -0.00002 -0.00050 0.00042 -0.00008 1.89113 A39 1.88445 0.00004 -0.00000 0.00004 0.00004 1.88449 A40 1.87825 0.00002 0.00019 0.00010 0.00029 1.87854 A41 2.18704 0.00020 0.00079 -0.00023 0.00056 2.18760 A42 2.05491 -0.00012 -0.00055 0.00035 -0.00020 2.05470 A43 2.04124 -0.00008 -0.00024 -0.00011 -0.00035 2.04088 A44 2.02162 -0.00006 0.00027 -0.00051 -0.00024 2.02137 A45 2.15054 0.00002 -0.00012 0.00044 0.00032 2.15085 A46 2.11095 0.00004 -0.00013 0.00010 -0.00005 2.11090 A47 2.10311 0.00008 0.00012 -0.00050 -0.00038 2.10272 A48 1.92532 -0.00010 -0.00082 0.00054 -0.00026 1.92506 A49 2.25454 0.00003 0.00068 0.00001 0.00069 2.25523 A50 2.10455 0.00001 -0.00076 0.00016 -0.00061 2.10394 A51 1.94949 0.00000 0.00044 -0.00037 0.00008 1.94957 A52 2.22899 -0.00001 0.00035 0.00019 0.00053 2.22952 A53 2.10438 0.00008 0.00236 -0.00004 0.00232 2.10670 A54 2.16946 -0.00008 -0.00237 0.00026 -0.00211 2.16735 A55 2.00901 0.00000 -0.00005 -0.00021 -0.00027 2.00874 A56 1.96330 -0.00013 -0.00036 0.00028 -0.00007 1.96323 A57 2.17471 0.00019 -0.00024 0.00034 0.00011 2.17482 A58 2.14517 -0.00006 0.00058 -0.00062 -0.00004 2.14514 A59 2.17058 0.00010 0.00052 0.00020 0.00071 2.17129 A60 2.01198 -0.00002 0.00062 -0.00059 0.00003 2.01201 A61 2.10059 -0.00008 -0.00115 0.00041 -0.00074 2.09985 D1 -3.12383 -0.00003 -0.00161 -0.00215 -0.00376 -3.12759 D2 -0.00270 -0.00004 -0.00175 0.00018 -0.00157 -0.00427 D3 -0.00298 0.00006 0.00215 -0.00019 0.00196 -0.00102 D4 3.13714 -0.00000 -0.00022 0.00076 0.00055 3.13769 D5 3.11209 0.00006 0.00094 0.00324 0.00418 3.11627 D6 1.02922 0.00004 -0.00026 0.00398 0.00374 1.03295 D7 -1.08746 0.00004 0.00022 0.00355 0.00376 -1.08370 D8 -0.06265 0.00034 0.01095 0.00949 0.02045 -0.04220 D9 3.09258 0.00029 0.01009 0.00781 0.01790 3.11048 D10 -3.11222 -0.00013 -0.00744 -0.00954 -0.01699 -3.12920 D11 0.04302 -0.00017 -0.00831 -0.01122 -0.01954 0.02348 D12 1.39521 0.00000 -0.00613 -0.00173 -0.00786 1.38735 D13 -2.72628 -0.00004 -0.00509 -0.00224 -0.00733 -2.73360 D14 -0.74718 -0.00002 -0.00540 -0.00199 -0.00740 -0.75458 D15 -1.69762 -0.00000 -0.00642 -0.00245 -0.00887 -1.70649 D16 0.46408 -0.00004 -0.00539 -0.00295 -0.00834 0.45574 D17 2.44317 -0.00002 -0.00570 -0.00271 -0.00840 2.43476 D18 0.05255 0.00002 -0.00068 0.00051 -0.00017 0.05237 D19 -3.10614 0.00003 0.00040 -0.00069 -0.00029 -3.10644 D20 -3.13457 0.00003 -0.00041 0.00118 0.00076 -3.13381 D21 -0.01008 0.00003 0.00066 -0.00002 0.00064 -0.00944 D22 3.10506 -0.00006 -0.00175 0.00081 -0.00094 3.10412 D23 -0.03508 -0.00000 0.00056 -0.00013 0.00044 -0.03464 D24 0.00797 -0.00006 -0.00203 0.00016 -0.00187 0.00610 D25 -3.13217 -0.00001 0.00028 -0.00078 -0.00050 -3.13266 D26 0.00258 -0.00006 -0.00183 -0.00048 -0.00231 0.00028 D27 3.14156 0.00006 -0.00048 0.00033 -0.00014 3.14142 D28 -3.11343 -0.00002 0.00112 -0.00124 -0.00011 -3.11354 D29 0.01486 0.00002 0.00198 0.00040 0.00238 0.01724 D30 -0.00898 0.00005 0.00103 0.00000 0.00103 -0.00795 D31 3.13520 -0.00007 -0.00032 -0.00080 -0.00112 3.13409 D32 -0.00234 -0.00000 -0.00043 0.00058 0.00015 -0.00219 D33 -3.13464 -0.00004 0.00063 -0.00083 -0.00021 -3.13485 D34 3.12026 0.00000 -0.00068 0.00138 0.00071 3.12096 D35 -1.01451 -0.00000 0.00008 0.00099 0.00107 -1.01343 D36 0.99094 -0.00002 0.00014 0.00088 0.00102 0.99196 D37 -1.05031 -0.00000 -0.00124 0.00118 -0.00006 -1.05037 D38 1.09811 -0.00001 -0.00049 0.00079 0.00031 1.09841 D39 3.10355 -0.00002 -0.00043 0.00068 0.00025 3.10381 D40 1.00563 0.00003 0.00063 0.00073 0.00135 1.00698 D41 -3.12914 0.00002 0.00139 0.00033 0.00172 -3.12742 D42 -1.12369 0.00001 0.00145 0.00022 0.00167 -1.12203 D43 1.47425 -0.00006 -0.02901 -0.00918 -0.03818 1.43607 D44 -1.64259 -0.00005 -0.02881 -0.01200 -0.04082 -1.68340 D45 -0.65345 -0.00003 -0.03042 -0.00885 -0.03927 -0.69272 D46 2.51289 -0.00002 -0.03022 -0.01168 -0.04190 2.47099 D47 -2.69104 -0.00001 -0.02944 -0.00905 -0.03849 -2.72954 D48 0.47531 -0.00000 -0.02925 -0.01188 -0.04113 0.43418 D49 -2.94972 0.00001 0.01709 0.00542 0.02250 -2.92722 D50 0.22122 0.00002 0.01976 0.00530 0.02506 0.24628 D51 1.23331 0.00001 0.01629 0.00586 0.02216 1.25547 D52 -1.87894 0.00002 0.01897 0.00575 0.02472 -1.85421 D53 -0.85939 -0.00001 0.01718 0.00531 0.02248 -0.83691 D54 2.31155 0.00000 0.01985 0.00519 0.02504 2.33659 D55 2.09433 -0.00001 0.00064 0.00076 0.00140 2.09572 D56 -1.04966 0.00009 0.00187 0.00150 0.00337 -1.04628 D57 -2.13959 -0.00006 0.00069 0.00038 0.00107 -2.13853 D58 0.99961 0.00004 0.00193 0.00112 0.00305 1.00265 D59 -0.02148 -0.00005 0.00044 0.00048 0.00091 -0.02056 D60 3.11773 0.00005 0.00167 0.00122 0.00289 3.12062 D61 -0.95806 -0.00001 0.00723 -0.00073 0.00650 -0.95156 D62 2.20361 -0.00002 0.00597 0.00068 0.00665 2.21026 D63 1.15374 0.00000 0.00734 -0.00085 0.00649 1.16022 D64 -1.96777 -0.00001 0.00607 0.00056 0.00664 -1.96114 D65 -3.04643 -0.00002 0.00747 -0.00071 0.00676 -3.03967 D66 0.11525 -0.00003 0.00621 0.00070 0.00691 0.12216 D67 -0.01162 0.00007 0.00198 0.00176 0.00375 -0.00787 D68 3.10320 0.00007 -0.00050 0.00187 0.00137 3.10457 D69 -3.13890 0.00002 0.00107 0.00000 0.00108 -3.13783 D70 -0.02408 0.00002 -0.00141 0.00011 -0.00130 -0.02538 D71 0.00742 0.00001 0.00096 -0.00012 0.00083 0.00825 D72 3.13041 0.00002 0.00212 -0.00143 0.00069 3.13109 D73 3.12627 0.00000 0.00079 0.00246 0.00325 3.12952 D74 -0.03393 0.00001 0.00195 0.00116 0.00310 -0.03083 D75 3.13164 -0.00003 -0.00187 -0.00052 -0.00238 3.12926 D76 -0.01969 0.00001 -0.00297 0.00096 -0.00201 -0.02169 D77 0.01795 -0.00003 0.00064 -0.00063 0.00001 0.01796 D78 -3.13338 0.00001 -0.00046 0.00085 0.00038 -3.13299 Item Value Threshold Converged? Maximum Force 0.000618 0.002500 YES RMS Force 0.000127 0.001667 YES Maximum Displacement 0.083586 0.010000 NO RMS Displacement 0.023343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.762136 0.000000 3 N 6.857593 9.552559 0.000000 4 N 2.519258 5.883829 4.389695 0.000000 5 N 7.066511 9.258846 2.287736 4.892599 0.000000 6 N 5.741729 7.643120 4.109091 4.222228 2.384037 7 C 3.566078 1.409784 8.342828 4.605927 8.019029 8 C 2.824003 2.346117 7.716815 3.757733 7.816385 9 C 3.946486 7.164128 2.940420 1.483718 3.782460 10 C 8.164984 9.710113 4.714181 6.462455 2.429173 11 C 4.045151 4.977250 4.874877 2.517337 5.276484 12 C 6.848904 8.756939 3.512971 5.004448 1.335265 13 C 6.155537 8.699149 1.358108 3.813772 1.342232 14 C 1.749982 3.713201 6.460939 2.294077 6.671559 15 C 2.570455 4.688789 5.153084 1.400801 5.506986 16 C 4.750737 7.483758 2.444534 2.497323 2.403983 17 C 1.692199 6.014663 5.328345 1.328176 5.719347 18 C 4.578298 6.953953 3.651742 2.897640 2.703434 19 H 5.404276 0.969687 10.092361 6.546773 9.596984 20 H 7.857807 10.413604 1.010392 5.391722 2.428704 21 H 6.588500 9.470853 1.005997 4.115383 3.233345 22 H 3.258951 2.092567 8.622753 4.732011 8.188597 23 H 3.968749 2.093715 7.757519 4.455656 7.242252 24 H 2.935653 2.554912 8.531161 4.382097 8.755260 25 H 3.710812 2.544603 7.685758 4.103968 7.907927 26 H 4.191874 7.958343 3.110710 2.077169 4.211873 27 H 4.538954 7.332155 2.801405 2.077722 4.089159 28 H 8.347776 9.331880 5.387283 6.765415 3.148713 29 H 8.328293 10.064736 5.392013 6.842064 3.161909 30 H 8.991754 10.607012 4.646789 7.108165 2.514248 31 H 4.630610 5.539512 4.239925 2.802637 4.349032 32 H 4.602038 5.766065 4.707109 2.885684 5.555933 33 H 4.407454 4.212219 5.874095 3.412124 6.108356 34 H 2.472327 7.017881 5.319290 2.120089 5.759295 35 H 3.696802 6.121656 4.580453 2.556473 3.792625 6 7 8 9 10 6 N 0.000000 7 C 6.361194 0.000000 8 C 6.500180 1.539370 0.000000 9 C 3.804672 5.896286 5.107168 0.000000 10 C 2.429900 8.529372 8.757045 5.718368 0.000000 11 C 4.813288 4.030798 3.236377 2.988523 6.714669 12 C 1.348311 7.513254 7.554829 4.217368 1.501011 13 C 2.753739 7.442810 7.014050 2.547515 3.665207 14 C 5.476004 2.543410 1.499959 3.708512 7.810930 15 C 4.666836 3.514996 2.594327 2.544798 6.889011 16 C 2.409905 6.179302 5.734175 1.510591 4.208001 17 C 4.764286 4.709983 3.921194 2.457395 7.098841 18 C 1.331462 5.616267 5.508844 2.566112 3.638545 19 H 7.840690 1.954889 3.211929 7.793431 9.811719 20 H 4.622484 9.226349 8.646047 3.949670 4.710385 21 H 4.783494 8.288057 7.491377 2.663341 5.659984 22 H 6.337169 1.102527 2.175317 6.076635 8.571164 23 H 5.570057 1.101970 2.174076 5.568825 7.617499 24 H 7.436804 2.152074 1.095400 5.796698 9.747194 25 H 6.821824 2.151373 1.094244 5.287589 8.949040 26 H 4.399553 6.671487 5.812545 1.096914 6.212718 27 H 4.500062 6.179761 5.249029 1.095895 6.200895 28 H 2.729701 8.245046 8.618559 6.178703 1.095696 29 H 2.711639 8.848282 9.152056 6.181933 1.095401 30 H 3.343441 9.439395 9.578739 6.188148 1.090718 31 H 3.977358 4.531867 4.036862 2.872440 5.705506 32 H 5.515265 4.927238 3.914548 3.072364 7.273728 33 H 5.459103 3.492675 2.824985 4.057809 7.311091 34 H 4.935680 5.700025 4.969576 2.719661 7.161583 35 H 2.049633 4.745379 4.722011 2.808582 4.478834 11 12 13 14 15 11 C 0.000000 12 C 5.411432 0.000000 13 C 4.388567 2.299267 0.000000 14 C 2.576077 6.501805 5.776202 0.000000 15 C 1.497487 5.511324 4.541298 1.371150 0.000000 16 C 3.468845 2.707029 1.420222 4.441320 3.292659 17 C 3.686982 5.692529 4.712367 2.457616 2.294368 18 C 3.806445 2.270740 2.373593 4.339500 3.468021 19 H 5.661744 8.978629 9.154971 4.465239 5.400036 20 H 5.712331 3.760852 2.032250 7.427599 6.106343 21 H 4.680996 4.378426 2.096180 6.214455 4.911852 22 H 4.706304 7.585019 7.647998 2.803640 3.900914 23 H 3.621909 6.678954 6.790002 2.783433 3.360536 24 H 4.151372 8.518081 7.888717 2.144022 3.383650 25 H 2.899734 7.751461 7.090187 2.131930 2.769938 26 H 3.990984 4.737682 2.967470 4.347349 3.364194 27 H 2.679602 4.727853 2.797184 3.986879 2.699631 28 H 6.690140 2.140241 4.297730 7.834910 6.979701 29 H 7.385773 2.139224 4.307066 8.176888 7.367961 30 H 7.287072 2.145586 3.855187 8.599565 7.577182 31 H 1.094681 4.456670 3.620133 3.317362 2.150826 32 H 1.096729 5.932114 4.533152 3.248688 2.155295 33 H 1.090649 6.118431 5.343872 2.715716 2.134423 34 H 4.621906 5.780479 4.770677 3.527775 3.315372 35 H 3.671956 3.244080 3.382099 3.584738 3.005418 16 17 18 19 20 16 C 0.000000 17 C 3.365192 0.000000 18 C 1.392619 3.492821 0.000000 19 H 7.964009 6.648881 7.292171 0.000000 20 H 3.334006 6.329107 4.405455 10.925184 0.000000 21 H 2.726012 5.048683 4.084050 10.089998 1.730636 22 H 6.320770 4.551542 5.622517 2.349263 9.527806 23 H 5.616882 4.775845 4.963011 2.368373 8.584820 24 H 6.575284 4.299845 6.396259 3.449080 9.486834 25 H 5.930091 4.549853 5.851520 3.452861 8.570260 26 H 2.180696 2.538530 3.220124 8.607322 4.084138 27 H 2.167818 3.223599 3.355640 8.022847 3.759389 28 H 4.692231 7.454831 3.974332 9.354840 5.415609 29 H 4.698657 7.293440 3.965768 10.117958 5.430990 30 H 4.709476 7.817653 4.414949 10.742974 4.409694 31 H 2.870033 4.042356 3.144173 6.093370 5.003695 32 H 3.808642 4.091492 4.471605 6.521465 5.511946 33 H 4.443630 4.427547 4.576804 4.892042 6.662388 34 H 3.548200 1.081590 3.737635 7.615695 6.288105 35 H 2.158793 2.887771 1.090176 6.447121 5.405156 21 22 23 24 25 21 H 0.000000 22 H 8.596427 0.000000 23 H 7.811051 1.777732 0.000000 24 H 8.224506 2.503779 3.066219 0.000000 25 H 7.428631 3.066166 2.511220 1.751769 0.000000 26 H 2.687005 6.740125 6.448253 6.366951 6.079238 27 H 2.297650 6.531899 5.849273 5.941560 5.209471 28 H 6.303445 8.338346 7.262866 9.646024 8.762023 29 H 6.309920 8.755702 7.982502 10.096070 9.460113 30 H 5.643575 9.538813 8.520636 10.577285 9.699213 31 H 4.251933 5.140963 3.887270 5.033901 3.780016 32 H 4.330827 5.629951 4.628796 4.674726 3.435778 33 H 5.717395 4.356286 3.081247 3.776471 2.225089 34 H 5.039938 5.428384 5.757895 5.274349 5.624935 35 H 4.865444 4.633482 4.187260 5.560026 5.217069 26 27 28 29 30 26 H 0.000000 27 H 1.759141 0.000000 28 H 6.813575 6.605070 0.000000 29 H 6.562996 6.806615 1.759181 0.000000 30 H 6.622222 6.553423 1.785846 1.786814 0.000000 31 H 3.962141 2.645888 5.654835 6.436689 6.251135 32 H 3.953243 2.398212 7.330563 8.003098 7.721380 33 H 5.052875 3.760760 7.137183 7.993149 7.923020 34 H 2.375050 3.603340 7.653353 7.246798 7.837164 35 H 3.445998 3.680429 4.686251 4.673302 5.355309 31 32 33 34 35 31 H 0.000000 32 H 1.776857 0.000000 33 H 1.767672 1.765494 0.000000 34 H 4.862253 4.937892 5.439916 0.000000 35 H 3.246670 4.482804 4.324118 3.263927 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.616051 -1.167936 -1.499271 2 8 0 5.007496 2.298471 0.724003 3 7 0 -3.652834 -1.700906 1.229026 4 7 0 0.506024 -1.390429 -0.140986 5 7 0 -4.037938 0.363465 0.321391 6 7 0 -2.411531 1.551249 -0.954384 7 6 0 3.855737 1.760563 0.114415 8 6 0 3.772790 0.306615 0.613228 9 6 0 -0.892140 -1.734184 0.217328 10 6 0 -4.607553 2.533063 -0.610953 11 6 0 0.916290 -0.209933 2.044214 12 6 0 -3.631917 1.412388 -0.398219 13 6 0 -3.175643 -0.645933 0.519252 14 6 0 2.581053 -0.440257 0.091859 15 6 0 1.362646 -0.650809 0.684485 16 6 0 -1.856596 -0.592917 -0.004520 17 6 0 1.028740 -1.724830 -1.315291 18 6 0 -1.560548 0.548910 -0.744773 19 1 0 5.125365 3.213885 0.426654 20 1 0 -4.596396 -1.634519 1.584240 21 1 0 -3.113715 -2.518376 1.459515 22 1 0 3.921656 1.773624 -0.986062 23 1 0 2.939349 2.303008 0.397829 24 1 0 4.698681 -0.207426 0.333249 25 1 0 3.747499 0.318345 1.707116 26 1 0 -1.149929 -2.623037 -0.371491 27 1 0 -0.873155 -2.046997 1.267458 28 1 0 -4.205261 3.464614 -0.197524 29 1 0 -4.756877 2.700733 -1.683097 30 1 0 -5.564397 2.307679 -0.138388 31 1 0 -0.021768 0.351705 1.990019 32 1 0 0.768363 -1.065444 2.714314 33 1 0 1.670033 0.436548 2.495267 34 1 0 0.485190 -2.288634 -2.061291 35 1 0 -0.574646 0.673797 -1.192975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6436823 0.1903363 0.1719460 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.9500357635 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70443652 A.U. after 10 cycles Convg = 0.9847D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000405028 RMS 0.000083153 Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00043 0.00232 0.00897 0.00920 0.01107 Eigenvalues --- 0.01185 0.01249 0.01451 0.01458 0.01591 Eigenvalues --- 0.01645 0.01795 0.01976 0.02005 0.02036 Eigenvalues --- 0.02163 0.02210 0.02283 0.02741 0.03159 Eigenvalues --- 0.03512 0.04070 0.04833 0.05139 0.05469 Eigenvalues --- 0.05577 0.06023 0.06663 0.07275 0.07466 Eigenvalues --- 0.07527 0.07741 0.09612 0.10336 0.11020 Eigenvalues --- 0.13089 0.13337 0.13469 0.15906 0.15993 Eigenvalues --- 0.15999 0.16000 0.16004 0.16013 0.16025 Eigenvalues --- 0.16051 0.16083 0.16327 0.16460 0.21826 Eigenvalues --- 0.22341 0.22410 0.23268 0.24199 0.24802 Eigenvalues --- 0.24886 0.24984 0.24995 0.25004 0.25051 Eigenvalues --- 0.25149 0.25721 0.27040 0.28498 0.31348 Eigenvalues --- 0.32276 0.33750 0.33968 0.34290 0.34496 Eigenvalues --- 0.34515 0.34540 0.34549 0.34643 0.34676 Eigenvalues --- 0.34706 0.34711 0.34722 0.34762 0.34933 Eigenvalues --- 0.35049 0.35960 0.39839 0.40900 0.42149 Eigenvalues --- 0.42494 0.43486 0.44188 0.45239 0.50434 Eigenvalues --- 0.51287 0.51461 0.52375 0.53354 0.53796 Eigenvalues --- 0.55907 0.61281 0.63776 0.651191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.485 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56593 -0.15913 -0.28060 -0.12620 Cosine: 0.541 > 0.500 Length: 1.932 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03348949 RMS(Int)= 0.00059798 Iteration 2 RMS(Cart)= 0.00093051 RMS(Int)= 0.00009008 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30699 0.00003 0.00004 0.00023 0.00026 3.30725 R2 3.19779 -0.00004 -0.00043 -0.00023 -0.00065 3.19714 R3 2.66411 -0.00022 0.00116 -0.00032 0.00084 2.66495 R4 1.83244 0.00002 -0.00004 0.00002 -0.00002 1.83242 R5 2.56645 0.00000 0.00040 0.00000 0.00040 2.56685 R6 1.90936 0.00041 -0.00025 0.00058 0.00033 1.90970 R7 1.90106 0.00025 0.00002 0.00036 0.00038 1.90144 R8 2.80382 0.00032 -0.00154 0.00062 -0.00092 2.80290 R9 2.64713 0.00034 -0.00031 0.00063 0.00032 2.64745 R10 2.50989 0.00002 0.00023 0.00003 0.00026 2.51015 R11 2.52328 0.00002 -0.00053 -0.00012 -0.00065 2.52263 R12 2.53645 0.00012 -0.00005 0.00027 0.00022 2.53667 R13 2.54794 0.00009 0.00049 0.00028 0.00077 2.54871 R14 2.51610 0.00010 -0.00036 0.00005 -0.00031 2.51579 R15 2.90899 0.00011 -0.00080 0.00017 -0.00063 2.90836 R16 2.08347 0.00003 0.00002 0.00014 0.00015 2.08363 R17 2.08242 0.00000 -0.00024 -0.00004 -0.00028 2.08214 R18 2.83451 0.00007 0.00031 0.00013 0.00044 2.83496 R19 2.07001 -0.00000 0.00023 0.00010 0.00033 2.07034 R20 2.06782 -0.00001 -0.00036 -0.00017 -0.00053 2.06730 R21 2.85460 -0.00014 0.00114 -0.00023 0.00091 2.85552 R22 2.07287 -0.00003 0.00001 -0.00008 -0.00007 2.07280 R23 2.07094 -0.00005 -0.00004 -0.00016 -0.00020 2.07075 R24 2.83650 0.00011 0.00008 0.00031 0.00038 2.83688 R25 2.07057 0.00000 0.00005 -0.00001 0.00004 2.07061 R26 2.07001 -0.00000 0.00012 0.00002 0.00014 2.07015 R27 2.06116 -0.00003 0.00009 -0.00008 0.00001 2.06117 R28 2.82984 0.00004 0.00012 0.00013 0.00025 2.83009 R29 2.06865 -0.00002 -0.00004 -0.00009 -0.00012 2.06852 R30 2.07252 -0.00003 0.00009 -0.00005 0.00003 2.07255 R31 2.06103 0.00001 -0.00009 -0.00002 -0.00012 2.06091 R32 2.68383 0.00002 -0.00028 -0.00004 -0.00032 2.68351 R33 2.59110 -0.00002 0.00018 -0.00005 0.00013 2.59123 R34 2.63167 -0.00007 0.00047 -0.00009 0.00038 2.63205 R35 2.04391 0.00016 0.00023 0.00034 0.00057 2.04448 R36 2.06013 0.00029 0.00025 0.00067 0.00092 2.06105 A1 1.59003 0.00012 0.00014 0.00022 0.00036 1.59039 A2 1.90383 0.00005 -0.00036 0.00026 -0.00009 1.90374 A3 2.04971 -0.00010 0.00083 -0.00026 -0.00011 2.04960 A4 2.16840 0.00011 0.00039 0.00111 0.00082 2.16922 A5 2.06383 0.00000 0.00079 0.00044 0.00053 2.06436 A6 2.16070 -0.00004 0.00050 -0.00018 0.00031 2.16101 A7 2.12475 0.00005 -0.00040 0.00018 -0.00021 2.12454 A8 1.99685 -0.00001 -0.00006 0.00002 -0.00005 1.99680 A9 2.06560 -0.00007 0.00023 -0.00018 0.00005 2.06565 A10 2.02197 -0.00004 -0.00063 -0.00026 -0.00089 2.02108 A11 1.83826 -0.00001 -0.00080 -0.00018 -0.00098 1.83728 A12 1.95868 0.00001 -0.00084 -0.00004 -0.00088 1.95780 A13 1.96098 0.00000 -0.00024 0.00007 -0.00017 1.96082 A14 1.91542 0.00001 0.00117 0.00032 0.00149 1.91691 A15 1.91430 0.00002 0.00018 0.00007 0.00025 1.91455 A16 1.87612 -0.00003 0.00056 -0.00021 0.00035 1.87646 A17 1.98283 0.00016 0.00095 0.00097 0.00192 1.98475 A18 1.89111 -0.00012 0.00097 -0.00070 0.00027 1.89138 A19 1.89131 -0.00001 -0.00071 -0.00003 -0.00074 1.89056 A20 1.92736 -0.00002 -0.00052 -0.00033 -0.00085 1.92651 A21 1.91182 -0.00006 -0.00060 -0.00020 -0.00080 1.91102 A22 1.85467 0.00005 -0.00014 0.00025 0.00011 1.85478 A23 1.97267 -0.00005 0.00013 -0.00028 -0.00014 1.97253 A24 1.85414 0.00002 0.00004 -0.00020 -0.00016 1.85398 A25 1.85586 -0.00001 0.00042 -0.00023 0.00019 1.85605 A26 1.96419 -0.00000 0.00069 0.00037 0.00107 1.96526 A27 1.94705 0.00001 -0.00084 -0.00029 -0.00114 1.94592 A28 1.86205 0.00004 -0.00045 0.00065 0.00020 1.86225 A29 1.92052 -0.00001 0.00054 -0.00015 0.00039 1.92091 A30 1.91942 -0.00005 0.00021 -0.00028 -0.00007 1.91935 A31 1.93320 -0.00004 0.00012 -0.00012 0.00000 1.93320 A32 1.86421 -0.00000 -0.00029 -0.00020 -0.00049 1.86372 A33 1.91165 0.00005 -0.00018 0.00041 0.00023 1.91188 A34 1.91357 0.00006 -0.00042 0.00034 -0.00008 1.91350 A35 1.94069 0.00000 -0.00014 -0.00002 -0.00015 1.94054 A36 1.94479 -0.00004 0.00027 -0.00030 -0.00003 1.94476 A37 1.92201 0.00001 -0.00011 0.00013 0.00001 1.92202 A38 1.89113 0.00002 -0.00015 0.00013 -0.00002 1.89111 A39 1.88449 0.00001 -0.00015 0.00013 -0.00002 1.88447 A40 1.87854 -0.00001 0.00028 -0.00006 0.00022 1.87876 A41 2.18760 0.00006 0.00025 0.00026 0.00051 2.18811 A42 2.05470 -0.00003 -0.00003 -0.00011 -0.00014 2.05456 A43 2.04088 -0.00003 -0.00022 -0.00016 -0.00037 2.04051 A44 2.02137 -0.00009 -0.00006 -0.00047 -0.00053 2.02084 A45 2.15085 0.00009 0.00024 0.00051 0.00075 2.15160 A46 2.11090 0.00001 -0.00016 -0.00002 -0.00019 2.11072 A47 2.10272 -0.00003 -0.00043 -0.00049 -0.00092 2.10180 A48 1.92506 -0.00003 -0.00024 -0.00010 -0.00034 1.92471 A49 2.25523 0.00007 0.00070 0.00060 0.00130 2.25653 A50 2.10394 -0.00002 -0.00066 -0.00049 -0.00115 2.10280 A51 1.94957 -0.00003 0.00015 -0.00007 0.00008 1.94965 A52 2.22952 0.00005 0.00051 0.00056 0.00107 2.23058 A53 2.10670 -0.00014 0.00245 0.00011 0.00255 2.10925 A54 2.16735 0.00009 -0.00232 -0.00017 -0.00249 2.16486 A55 2.00874 0.00005 -0.00019 0.00009 -0.00010 2.00864 A56 1.96323 -0.00005 0.00001 -0.00006 -0.00005 1.96318 A57 2.17482 0.00014 -0.00047 0.00066 0.00019 2.17501 A58 2.14514 -0.00009 0.00046 -0.00061 -0.00014 2.14499 A59 2.17129 -0.00000 0.00048 0.00009 0.00056 2.17186 A60 2.01201 -0.00001 0.00016 -0.00003 0.00013 2.01215 A61 2.09985 0.00001 -0.00064 -0.00007 -0.00072 2.09913 D1 -3.12759 0.00002 -0.00358 -0.00050 -0.00407 -3.13166 D2 -0.00427 0.00003 -0.00194 -0.00002 -0.00197 -0.00623 D3 -0.00102 -0.00002 0.00193 0.00028 0.00222 0.00120 D4 3.13769 -0.00003 0.00079 -0.00067 0.00012 3.13781 D5 3.11627 0.00006 0.00220 0.00508 0.00728 3.12356 D6 1.03295 0.00004 0.00174 0.00483 0.00658 1.03953 D7 -1.08370 0.00007 0.00179 0.00509 0.00688 -1.07682 D8 -0.04220 0.00020 0.01463 0.01128 0.02591 -0.01629 D9 3.11048 0.00017 0.01342 0.00923 0.02264 3.13312 D10 -3.12920 -0.00028 -0.01492 -0.01707 -0.03199 3.12199 D11 0.02348 -0.00031 -0.01613 -0.01913 -0.03526 -0.01178 D12 1.38735 -0.00002 -0.00774 -0.00461 -0.01235 1.37500 D13 -2.73360 -0.00005 -0.00676 -0.00446 -0.01121 -2.74482 D14 -0.75458 -0.00000 -0.00706 -0.00391 -0.01098 -0.76556 D15 -1.70649 -0.00002 -0.00872 -0.00506 -0.01378 -1.72027 D16 0.45574 -0.00004 -0.00773 -0.00491 -0.01264 0.44310 D17 2.43476 0.00001 -0.00804 -0.00437 -0.01240 2.42236 D18 0.05237 0.00000 -0.00075 -0.00011 -0.00086 0.05152 D19 -3.10644 0.00001 -0.00098 0.00003 -0.00095 -3.10739 D20 -3.13381 0.00000 0.00015 0.00032 0.00047 -3.13334 D21 -0.00944 0.00001 -0.00008 0.00046 0.00038 -0.00906 D22 3.10412 0.00001 -0.00054 -0.00007 -0.00061 3.10351 D23 -0.03464 0.00001 0.00058 0.00085 0.00144 -0.03321 D24 0.00610 0.00001 -0.00145 -0.00048 -0.00193 0.00417 D25 -3.13266 0.00001 -0.00033 0.00045 0.00012 -3.13254 D26 0.00028 0.00000 -0.00103 0.00029 -0.00074 -0.00046 D27 3.14142 0.00003 -0.00157 0.00055 -0.00102 3.14040 D28 -3.11354 -0.00004 0.00080 -0.00169 -0.00089 -3.11443 D29 0.01724 -0.00001 0.00199 0.00032 0.00231 0.01954 D30 -0.00795 0.00001 -0.00004 -0.00024 -0.00028 -0.00823 D31 3.13409 -0.00002 0.00050 -0.00050 -0.00001 3.13408 D32 -0.00219 -0.00001 0.00013 -0.00044 -0.00031 -0.00250 D33 -3.13485 0.00000 0.00092 0.00106 0.00199 -3.13286 D34 3.12096 0.00000 0.00003 -0.00038 -0.00036 3.12061 D35 -1.01343 -0.00000 0.00071 -0.00066 0.00005 -1.01338 D36 0.99196 -0.00002 0.00068 -0.00075 -0.00007 0.99189 D37 -1.05037 0.00001 -0.00081 -0.00037 -0.00118 -1.05155 D38 1.09841 0.00001 -0.00012 -0.00065 -0.00077 1.09764 D39 3.10381 -0.00000 -0.00016 -0.00073 -0.00089 3.10292 D40 1.00698 -0.00000 0.00068 -0.00040 0.00028 1.00726 D41 -3.12742 -0.00000 0.00136 -0.00068 0.00069 -3.12673 D42 -1.12203 -0.00002 0.00133 -0.00076 0.00057 -1.12146 D43 1.43607 -0.00005 -0.03918 -0.01612 -0.05530 1.38077 D44 -1.68340 -0.00005 -0.04114 -0.01669 -0.05783 -1.74124 D45 -0.69272 0.00001 -0.04072 -0.01566 -0.05638 -0.74910 D46 2.47099 0.00001 -0.04268 -0.01623 -0.05890 2.41209 D47 -2.72954 0.00000 -0.03988 -0.01565 -0.05554 -2.78507 D48 0.43418 -0.00000 -0.04184 -0.01622 -0.05806 0.37611 D49 -2.92722 0.00000 0.02364 0.00717 0.03081 -2.89640 D50 0.24628 -0.00002 0.02623 0.00606 0.03230 0.27858 D51 1.25547 0.00002 0.02298 0.00736 0.03034 1.28581 D52 -1.85421 -0.00001 0.02558 0.00625 0.03183 -1.82239 D53 -0.83691 -0.00004 0.02367 0.00648 0.03015 -0.80676 D54 2.33659 -0.00006 0.02626 0.00537 0.03163 2.36822 D55 2.09572 0.00001 0.00211 0.00141 0.00352 2.09924 D56 -1.04628 0.00004 0.00161 0.00165 0.00326 -1.04302 D57 -2.13853 -0.00003 0.00220 0.00091 0.00311 -2.13542 D58 1.00265 0.00000 0.00171 0.00115 0.00286 1.00551 D59 -0.02056 -0.00001 0.00190 0.00107 0.00297 -0.01760 D60 3.12062 0.00002 0.00140 0.00131 0.00272 3.12333 D61 -0.95156 -0.00001 0.00800 0.00027 0.00827 -0.94330 D62 2.21026 -0.00002 0.00828 0.00011 0.00839 2.21866 D63 1.16022 -0.00001 0.00790 0.00021 0.00811 1.16833 D64 -1.96114 -0.00002 0.00818 0.00006 0.00824 -1.95290 D65 -3.03967 -0.00004 0.00836 0.00003 0.00838 -3.03129 D66 0.12216 -0.00005 0.00864 -0.00013 0.00851 0.13066 D67 -0.00787 0.00001 0.00184 0.00026 0.00210 -0.00577 D68 3.10457 0.00003 -0.00057 0.00127 0.00070 3.10527 D69 -3.13783 -0.00002 0.00056 -0.00190 -0.00133 -3.13916 D70 -0.02538 -0.00000 -0.00185 -0.00089 -0.00274 -0.02812 D71 0.00825 -0.00003 0.00150 -0.00023 0.00127 0.00952 D72 3.13109 -0.00002 0.00123 -0.00009 0.00114 3.13223 D73 3.12952 -0.00002 0.00330 0.00029 0.00358 3.13310 D74 -0.03083 -0.00001 0.00303 0.00042 0.00345 -0.02737 D75 3.12926 0.00003 -0.00165 0.00203 0.00039 3.12965 D76 -0.02169 0.00001 -0.00247 0.00046 -0.00201 -0.02370 D77 0.01796 0.00001 0.00078 0.00097 0.00175 0.01971 D78 -3.13299 -0.00001 -0.00005 -0.00060 -0.00065 -3.13364 Item Value Threshold Converged? Maximum Force 0.000405 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.125095 0.010000 NO RMS Displacement 0.033591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.741698 0.000000 3 N 6.861726 9.554197 0.000000 4 N 2.519023 5.894297 4.387666 0.000000 5 N 7.068881 9.268650 2.287631 4.889748 0.000000 6 N 5.743916 7.675815 4.109855 4.222391 2.384408 7 C 3.534490 1.410231 8.360467 4.621218 8.043711 8 C 2.823586 2.345315 7.692672 3.758565 7.796444 9 C 3.945675 7.182785 2.944702 1.483231 3.784070 10 C 8.167084 9.728310 4.713819 6.460293 2.428959 11 C 4.045428 5.015010 4.828701 2.516778 5.237818 12 C 6.851052 8.776516 3.512696 5.002472 1.334919 13 C 6.158203 8.709777 1.358320 3.811434 1.342351 14 C 1.750122 3.713887 6.444473 2.294337 6.656981 15 C 2.570330 4.706223 5.131013 1.400972 5.487860 16 C 4.753307 7.505535 2.445064 2.497207 2.403808 17 C 1.691854 6.009988 5.342559 1.328312 5.730295 18 C 4.581066 6.989432 3.652231 2.899407 2.703105 19 H 5.375934 0.969674 10.111683 6.562229 9.626640 20 H 7.861982 10.418787 1.010568 5.390617 2.427991 21 H 6.593992 9.484239 1.006198 4.117197 3.233704 22 H 3.216588 2.092415 8.665285 4.752833 8.251960 23 H 3.926754 2.093874 7.792638 4.479309 7.271935 24 H 2.953653 2.554075 8.495402 4.375585 8.736385 25 H 3.718688 2.542681 7.634916 4.100268 7.849154 26 H 4.189473 7.969235 3.140038 2.076602 4.223885 27 H 4.537042 7.360521 2.785623 2.077369 4.083785 28 H 8.336462 9.341736 5.388663 6.757830 3.149931 29 H 8.343494 10.099314 5.390474 6.846373 3.160695 30 H 8.994132 10.616411 4.646193 7.105140 2.514087 31 H 4.630793 5.591009 4.181634 2.798646 4.300001 32 H 4.601484 5.795775 4.663424 2.888061 5.523731 33 H 4.408620 4.257295 5.820984 3.411502 6.059253 34 H 2.472368 7.010390 5.349557 2.120387 5.783123 35 H 3.698613 6.170528 4.581145 2.560233 3.792800 6 7 8 9 10 6 N 0.000000 7 C 6.402191 0.000000 8 C 6.503229 1.539037 0.000000 9 C 3.804216 5.922213 5.107984 0.000000 10 C 2.430139 8.560129 8.743050 5.718828 0.000000 11 C 4.807288 4.083618 3.239407 2.987407 6.686521 12 C 1.348718 7.544999 7.543545 4.217624 1.501213 13 C 2.754311 7.467264 6.997184 2.549641 3.665212 14 C 5.476497 2.544917 1.500194 3.708398 7.800208 15 C 4.665234 3.541815 2.595400 2.544728 6.875097 16 C 2.410298 6.211135 5.731337 1.511075 4.207926 17 C 4.768144 4.703013 3.921417 2.456935 7.107382 18 C 1.331298 5.659328 5.518517 2.565032 3.638288 19 H 7.890228 1.955214 3.211279 7.821340 9.851572 20 H 4.622533 9.248125 8.623100 3.954399 4.708873 21 H 4.784881 8.314622 7.479755 2.669329 5.660031 22 H 6.421023 1.102607 2.176176 6.110833 8.652856 23 H 5.601146 1.101821 2.173856 5.609503 7.639186 24 H 7.452183 2.152110 1.095574 5.785513 9.745482 25 H 6.786324 2.150325 1.093966 5.280385 8.887448 26 H 4.392001 6.686042 5.813747 1.096878 6.215093 27 H 4.505281 6.217393 5.252481 1.095791 6.200988 28 H 2.728866 8.267880 8.594351 6.179128 1.095720 29 H 2.712795 8.891874 9.155566 6.182151 1.095476 30 H 3.343813 9.464201 9.556436 6.189194 1.090724 31 H 3.969498 4.598701 4.044851 2.865212 5.672812 32 H 5.514482 4.971070 3.911538 3.077012 7.251882 33 H 5.446288 3.553333 2.830076 4.056061 7.270365 34 H 4.941040 5.689118 4.970022 2.719213 7.179478 35 H 2.049967 4.798388 4.749193 2.805738 4.479375 11 12 13 14 15 11 C 0.000000 12 C 5.385674 0.000000 13 C 4.352941 2.299106 0.000000 14 C 2.576931 6.492716 5.763701 0.000000 15 C 1.497621 5.498754 4.523910 1.371218 0.000000 16 C 3.455128 2.706753 1.420053 4.438458 3.286821 17 C 3.686837 5.700544 4.722994 2.457904 2.294590 18 C 3.810103 2.270314 2.373542 4.345344 3.472698 19 H 5.714170 9.017848 9.183034 4.466562 5.424544 20 H 5.670150 3.759745 2.032512 7.412426 6.086694 21 H 4.655050 4.378662 2.096984 6.207435 4.901351 22 H 4.765205 7.660968 7.701971 2.807364 3.933645 23 H 3.707595 6.706748 6.825225 2.785600 3.402060 24 H 4.130614 8.515191 7.867322 2.143745 3.371767 25 H 2.883670 7.698199 7.042787 2.131347 2.761567 26 H 3.993060 4.739666 2.982877 4.347703 3.365580 27 H 2.686047 4.727628 2.789189 3.988631 2.703167 28 H 6.662426 2.140717 4.299173 7.814606 6.960660 29 H 7.368453 2.139407 4.306076 8.180435 7.364936 30 H 7.248036 2.145769 3.855160 8.583734 7.557596 31 H 1.094615 4.424678 3.572906 3.320117 2.150785 32 H 1.096745 5.912991 4.503367 3.246820 2.155403 33 H 1.090587 6.082521 5.301613 2.717455 2.134502 34 H 4.621766 5.796890 4.793194 3.528381 3.315848 35 H 3.697589 3.244398 3.382251 3.603714 3.025146 16 17 18 19 20 16 C 0.000000 17 C 3.371356 0.000000 18 C 1.392822 3.494829 0.000000 19 H 7.999503 6.642689 7.341048 0.000000 20 H 3.334597 6.342649 4.405521 10.949751 0.000000 21 H 2.727669 5.060323 4.085461 10.119036 1.731235 22 H 6.376749 4.544172 5.698056 2.351157 9.575924 23 H 5.656601 4.765999 5.002152 2.366084 8.625113 24 H 6.569677 4.303906 6.412975 3.450074 9.451423 25 H 5.902852 4.552188 5.831032 3.449332 8.518985 26 H 2.181845 2.535154 3.208690 8.623476 4.109675 27 H 2.167360 3.220297 3.362089 8.063518 3.749040 28 H 4.692483 7.453084 3.973607 9.387951 5.419768 29 H 4.698668 7.309804 3.966230 10.172453 5.424457 30 H 4.709347 7.828704 4.414709 10.775154 4.407773 31 H 2.848790 4.039909 3.146129 6.164417 4.950491 32 H 3.801086 4.092859 4.479322 6.566128 5.472878 33 H 4.426344 4.427681 4.576300 4.952124 6.611592 34 H 3.558659 1.081892 3.737494 7.605134 6.316472 35 H 2.158942 2.881673 1.090662 6.505386 5.405598 21 22 23 24 25 21 H 0.000000 22 H 8.637498 0.000000 23 H 7.860275 1.777903 0.000000 24 H 8.194689 2.504807 3.066262 0.000000 25 H 7.401281 3.066103 2.510062 1.751758 0.000000 26 H 2.713208 6.756568 6.474310 6.357662 6.080458 27 H 2.286737 6.572460 5.913588 5.921157 5.209341 28 H 6.308994 8.413861 7.276840 9.634258 8.688536 29 H 6.305149 8.852076 8.008897 10.117493 9.416204 30 H 5.643173 9.614543 8.540475 10.564124 9.627935 31 H 4.216354 5.223189 3.986350 5.024483 3.759098 32 H 4.307266 5.673433 4.711206 4.637034 3.426703 33 H 5.688145 4.420427 3.177693 3.757737 2.203849 34 H 5.061261 5.415445 5.742084 5.280744 5.628630 35 H 4.866981 4.716134 4.229402 5.597592 5.218142 26 27 28 29 30 26 H 0.000000 27 H 1.759160 0.000000 28 H 6.814416 6.610396 0.000000 29 H 6.561035 6.805440 1.758942 0.000000 30 H 6.630487 6.550239 1.786015 1.786833 0.000000 31 H 3.955916 2.648010 5.627189 6.413955 6.205789 32 H 3.963622 2.408902 7.311346 7.989437 7.688532 33 H 5.054849 3.767691 7.094660 7.966376 7.869184 34 H 2.369335 3.598139 7.659843 7.269895 7.861418 35 H 3.424801 3.690398 4.685485 4.675337 5.355834 31 32 33 34 35 31 H 0.000000 32 H 1.776803 0.000000 33 H 1.767556 1.765603 0.000000 34 H 4.858785 4.940147 5.439985 0.000000 35 H 3.273857 4.507924 4.349000 3.246590 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.625494 -1.148011 -1.489842 2 8 0 5.027639 2.280592 0.736834 3 7 0 -3.645556 -1.694839 1.241127 4 7 0 0.502772 -1.389888 -0.155294 5 7 0 -4.032984 0.369681 0.335084 6 7 0 -2.420265 1.546630 -0.968499 7 6 0 3.888905 1.744470 0.100746 8 6 0 3.757034 0.311369 0.646152 9 6 0 -0.896988 -1.742743 0.185498 10 6 0 -4.605916 2.540189 -0.592540 11 6 0 0.883200 -0.223420 2.042158 12 6 0 -3.632721 1.414766 -0.392649 13 6 0 -3.173419 -0.644505 0.520768 14 6 0 2.571487 -0.432910 0.106604 15 6 0 1.347521 -0.652414 0.684499 16 6 0 -1.862010 -0.598625 -0.022050 17 6 0 1.039768 -1.714586 -1.326028 18 6 0 -1.571854 0.540134 -0.769705 19 1 0 5.172459 3.184842 0.418044 20 1 0 -4.590987 -1.631093 1.592332 21 1 0 -3.117217 -2.527087 1.442760 22 1 0 3.998393 1.718662 -0.996108 23 1 0 2.974080 2.314431 0.329328 24 1 0 4.682355 -0.230243 0.420941 25 1 0 3.689988 0.363319 1.736824 26 1 0 -1.148018 -2.621304 -0.421342 27 1 0 -0.885907 -2.074190 1.229902 28 1 0 -4.191360 3.471403 -0.190564 29 1 0 -4.773338 2.704434 -1.662615 30 1 0 -5.555480 2.321956 -0.102252 31 1 0 -0.060954 0.327121 1.981646 32 1 0 0.739212 -1.083897 2.706762 33 1 0 1.624764 0.429946 2.503217 34 1 0 0.506356 -2.275572 -2.081843 35 1 0 -0.591165 0.659278 -1.231870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6455581 0.1898760 0.1718501 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.8482372928 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70446373 A.U. after 11 cycles Convg = 0.7888D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000657246 RMS 0.000113531 Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.75D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00013 0.00232 0.00825 0.00899 0.01099 Eigenvalues --- 0.01171 0.01200 0.01452 0.01459 0.01544 Eigenvalues --- 0.01654 0.01792 0.01952 0.02025 0.02040 Eigenvalues --- 0.02166 0.02210 0.02279 0.02761 0.03410 Eigenvalues --- 0.03601 0.04058 0.05117 0.05376 0.05480 Eigenvalues --- 0.05625 0.06236 0.06747 0.07286 0.07464 Eigenvalues --- 0.07526 0.07727 0.09651 0.10334 0.11135 Eigenvalues --- 0.13087 0.13349 0.13494 0.15752 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16028 Eigenvalues --- 0.16049 0.16087 0.16363 0.16436 0.21927 Eigenvalues --- 0.22394 0.22444 0.23271 0.24169 0.24779 Eigenvalues --- 0.24921 0.24991 0.25002 0.25050 0.25080 Eigenvalues --- 0.25148 0.25692 0.27654 0.28603 0.31405 Eigenvalues --- 0.32416 0.33903 0.33982 0.34285 0.34491 Eigenvalues --- 0.34501 0.34532 0.34551 0.34673 0.34682 Eigenvalues --- 0.34706 0.34711 0.34722 0.34767 0.35019 Eigenvalues --- 0.35381 0.36135 0.40247 0.40960 0.42136 Eigenvalues --- 0.42251 0.43483 0.44079 0.48799 0.51204 Eigenvalues --- 0.51230 0.51531 0.52057 0.53396 0.54489 Eigenvalues --- 0.56254 0.61189 0.63326 0.751001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.067 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58440 -0.58440 Cosine: 0.631 > 0.500 Length: 2.100 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04436896 RMS(Int)= 0.00108020 Iteration 2 RMS(Cart)= 0.00163709 RMS(Int)= 0.00022268 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00022268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30725 0.00014 0.00015 0.00021 0.00036 3.30762 R2 3.19714 0.00011 -0.00038 -0.00063 -0.00101 3.19613 R3 2.66495 -0.00044 0.00049 0.00034 0.00084 2.66579 R4 1.83242 0.00003 -0.00001 -0.00002 -0.00004 1.83238 R5 2.56685 -0.00026 0.00023 0.00050 0.00073 2.56759 R6 1.90970 0.00022 0.00019 0.00067 0.00086 1.91056 R7 1.90144 0.00001 0.00022 0.00059 0.00081 1.90225 R8 2.80290 0.00066 -0.00054 -0.00015 -0.00069 2.80221 R9 2.64745 0.00036 0.00019 0.00067 0.00086 2.64831 R10 2.51015 -0.00009 0.00015 0.00026 0.00041 2.51056 R11 2.52263 0.00017 -0.00038 -0.00048 -0.00086 2.52177 R12 2.53667 0.00020 0.00013 0.00034 0.00047 2.53714 R13 2.54871 -0.00007 0.00045 0.00067 0.00112 2.54983 R14 2.51579 0.00014 -0.00018 -0.00012 -0.00030 2.51548 R15 2.90836 0.00016 -0.00037 -0.00049 -0.00086 2.90750 R16 2.08363 0.00005 0.00009 0.00017 0.00026 2.08388 R17 2.08214 0.00000 -0.00016 -0.00030 -0.00046 2.08168 R18 2.83496 -0.00013 0.00026 0.00047 0.00073 2.83569 R19 2.07034 0.00001 0.00019 0.00030 0.00049 2.07082 R20 2.06730 0.00001 -0.00031 -0.00039 -0.00070 2.06660 R21 2.85552 -0.00035 0.00053 0.00068 0.00122 2.85674 R22 2.07280 -0.00003 -0.00004 -0.00013 -0.00017 2.07263 R23 2.07075 -0.00004 -0.00011 -0.00021 -0.00032 2.07042 R24 2.83688 -0.00001 0.00022 0.00053 0.00075 2.83763 R25 2.07061 -0.00002 0.00003 0.00005 0.00007 2.07068 R26 2.07015 -0.00003 0.00008 0.00012 0.00021 2.07036 R27 2.06117 -0.00004 0.00001 -0.00005 -0.00004 2.06113 R28 2.83009 0.00000 0.00015 0.00034 0.00049 2.83058 R29 2.06852 -0.00004 -0.00007 -0.00018 -0.00025 2.06827 R30 2.07255 -0.00003 0.00002 -0.00004 -0.00002 2.07253 R31 2.06091 0.00001 -0.00007 -0.00004 -0.00011 2.06080 R32 2.68351 0.00005 -0.00019 -0.00031 -0.00050 2.68301 R33 2.59123 -0.00003 0.00007 0.00013 0.00021 2.59143 R34 2.63205 -0.00006 0.00022 0.00028 0.00050 2.63255 R35 2.04448 -0.00006 0.00033 0.00066 0.00099 2.04547 R36 2.06105 0.00000 0.00054 0.00110 0.00164 2.06269 A1 1.59039 -0.00003 0.00021 0.00034 0.00054 1.59093 A2 1.90374 0.00004 -0.00005 0.00008 0.00003 1.90376 A3 2.04960 -0.00007 -0.00007 -0.00070 -0.00247 2.04713 A4 2.16922 0.00007 0.00048 0.00051 -0.00071 2.16851 A5 2.06436 -0.00000 0.00031 0.00001 -0.00138 2.06298 A6 2.16101 -0.00009 0.00018 0.00020 0.00038 2.16140 A7 2.12454 0.00009 -0.00012 -0.00012 -0.00025 2.12429 A8 1.99680 -0.00000 -0.00003 -0.00004 -0.00007 1.99673 A9 2.06565 -0.00003 0.00003 -0.00006 -0.00003 2.06562 A10 2.02108 0.00012 -0.00052 -0.00082 -0.00134 2.01974 A11 1.83728 0.00012 -0.00057 -0.00089 -0.00146 1.83582 A12 1.95780 0.00000 -0.00051 -0.00068 -0.00119 1.95661 A13 1.96082 -0.00000 -0.00010 0.00024 0.00014 1.96096 A14 1.91691 -0.00009 0.00087 0.00084 0.00171 1.91862 A15 1.91455 -0.00003 0.00015 0.00036 0.00050 1.91505 A16 1.87646 0.00000 0.00020 0.00017 0.00037 1.87683 A17 1.98475 0.00002 0.00112 0.00157 0.00268 1.98743 A18 1.89138 -0.00009 0.00016 -0.00050 -0.00035 1.89103 A19 1.89056 0.00001 -0.00043 -0.00042 -0.00086 1.88971 A20 1.92651 0.00004 -0.00050 -0.00076 -0.00126 1.92525 A21 1.91102 -0.00000 -0.00047 -0.00037 -0.00083 1.91019 A22 1.85478 0.00003 0.00006 0.00042 0.00048 1.85527 A23 1.97253 -0.00002 -0.00008 0.00002 -0.00007 1.97246 A24 1.85398 -0.00003 -0.00009 -0.00037 -0.00046 1.85352 A25 1.85605 -0.00001 0.00011 0.00016 0.00027 1.85633 A26 1.96526 0.00001 0.00062 0.00036 0.00098 1.96624 A27 1.94592 0.00000 -0.00066 -0.00065 -0.00131 1.94461 A28 1.86225 0.00005 0.00012 0.00050 0.00062 1.86287 A29 1.92091 -0.00007 0.00023 0.00017 0.00040 1.92131 A30 1.91935 -0.00007 -0.00004 -0.00011 -0.00015 1.91920 A31 1.93320 -0.00003 0.00000 -0.00012 -0.00012 1.93308 A32 1.86372 0.00005 -0.00029 -0.00050 -0.00079 1.86293 A33 1.91188 0.00006 0.00013 0.00039 0.00052 1.91240 A34 1.91350 0.00006 -0.00004 0.00017 0.00012 1.91362 A35 1.94054 -0.00003 -0.00009 0.00003 -0.00006 1.94048 A36 1.94476 -0.00007 -0.00002 -0.00025 -0.00027 1.94449 A37 1.92202 0.00010 0.00001 0.00017 0.00018 1.92220 A38 1.89111 0.00004 -0.00001 -0.00010 -0.00011 1.89100 A39 1.88447 -0.00001 -0.00001 0.00025 0.00024 1.88471 A40 1.87876 -0.00004 0.00013 -0.00010 0.00003 1.87880 A41 2.18811 -0.00007 0.00030 0.00052 0.00081 2.18893 A42 2.05456 0.00005 -0.00008 -0.00014 -0.00022 2.05435 A43 2.04051 0.00002 -0.00022 -0.00038 -0.00060 2.03991 A44 2.02084 -0.00008 -0.00031 -0.00048 -0.00080 2.02004 A45 2.15160 0.00009 0.00044 0.00063 0.00106 2.15267 A46 2.11072 -0.00001 -0.00011 -0.00012 -0.00024 2.11048 A47 2.10180 -0.00014 -0.00054 -0.00093 -0.00147 2.10033 A48 1.92471 0.00007 -0.00020 -0.00017 -0.00037 1.92434 A49 2.25653 0.00007 0.00076 0.00114 0.00189 2.25843 A50 2.10280 -0.00000 -0.00067 -0.00094 -0.00161 2.10118 A51 1.94965 -0.00008 0.00005 -0.00010 -0.00006 1.94959 A52 2.23058 0.00009 0.00062 0.00103 0.00165 2.23224 A53 2.10925 -0.00034 0.00149 0.00160 0.00309 2.11234 A54 2.16486 0.00029 -0.00145 -0.00154 -0.00299 2.16187 A55 2.00864 0.00005 -0.00006 -0.00006 -0.00012 2.00852 A56 1.96318 0.00005 -0.00003 -0.00002 -0.00005 1.96312 A57 2.17501 0.00006 0.00011 0.00052 0.00063 2.17564 A58 2.14499 -0.00011 -0.00008 -0.00051 -0.00060 2.14440 A59 2.17186 -0.00006 0.00033 0.00051 0.00083 2.17269 A60 2.01215 -0.00002 0.00008 0.00004 0.00012 2.01227 A61 2.09913 0.00008 -0.00042 -0.00054 -0.00096 2.09817 D1 -3.13166 0.00008 -0.00238 -0.00317 -0.00554 -3.13721 D2 -0.00623 0.00011 -0.00115 -0.00071 -0.00185 -0.00809 D3 0.00120 -0.00011 0.00130 0.00133 0.00263 0.00383 D4 3.13781 -0.00004 0.00007 -0.00033 -0.00025 3.13756 D5 3.12356 0.00004 0.00426 0.00966 0.01392 3.13747 D6 1.03953 0.00008 0.00384 0.00957 0.01341 1.05293 D7 -1.07682 0.00008 0.00402 0.00967 0.01369 -1.06313 D8 -0.01629 0.00010 0.01514 0.02982 0.04489 0.02860 D9 3.13312 0.00006 0.01323 0.02536 0.03852 -3.11154 D10 3.12199 -0.00047 -0.01869 -0.03781 -0.05643 3.06557 D11 -0.01178 -0.00051 -0.02061 -0.04227 -0.06280 -0.07458 D12 1.37500 -0.00000 -0.00722 -0.00856 -0.01578 1.35921 D13 -2.74482 -0.00003 -0.00655 -0.00836 -0.01491 -2.75973 D14 -0.76556 0.00001 -0.00641 -0.00788 -0.01429 -0.77985 D15 -1.72027 0.00001 -0.00805 -0.00971 -0.01777 -1.73804 D16 0.44310 -0.00002 -0.00739 -0.00951 -0.01690 0.42620 D17 2.42236 0.00002 -0.00725 -0.00903 -0.01628 2.40608 D18 0.05152 0.00001 -0.00050 0.00111 0.00061 0.05213 D19 -3.10739 0.00002 -0.00056 0.00001 -0.00054 -3.10793 D20 -3.13334 0.00001 0.00028 0.00218 0.00246 -3.13088 D21 -0.00906 0.00001 0.00022 0.00109 0.00131 -0.00775 D22 3.10351 0.00007 -0.00036 -0.00059 -0.00095 3.10256 D23 -0.03321 0.00001 0.00084 0.00104 0.00188 -0.03133 D24 0.00417 0.00008 -0.00113 -0.00164 -0.00277 0.00140 D25 -3.13254 0.00001 0.00007 -0.00002 0.00005 -3.13249 D26 -0.00046 0.00002 -0.00043 -0.00025 -0.00068 -0.00114 D27 3.14040 0.00005 -0.00059 -0.00070 -0.00130 3.13910 D28 -3.11443 -0.00005 -0.00052 -0.00277 -0.00329 -3.11771 D29 0.01954 -0.00000 0.00135 0.00158 0.00293 0.02247 D30 -0.00823 -0.00002 -0.00016 -0.00085 -0.00102 -0.00925 D31 3.13408 -0.00005 -0.00000 -0.00040 -0.00040 3.13368 D32 -0.00250 0.00001 -0.00018 0.00063 0.00045 -0.00205 D33 -3.13286 -0.00002 0.00116 0.00017 0.00134 -3.13153 D34 3.12061 0.00002 -0.00021 0.00194 0.00174 3.12235 D35 -1.01338 0.00001 0.00003 0.00166 0.00169 -1.01169 D36 0.99189 0.00000 -0.00004 0.00168 0.00164 0.99353 D37 -1.05155 0.00004 -0.00069 0.00107 0.00038 -1.05117 D38 1.09764 0.00003 -0.00045 0.00079 0.00034 1.09798 D39 3.10292 0.00002 -0.00052 0.00080 0.00028 3.10320 D40 1.00726 -0.00003 0.00016 0.00199 0.00215 1.00941 D41 -3.12673 -0.00004 0.00040 0.00171 0.00211 -3.12462 D42 -1.12146 -0.00005 0.00033 0.00172 0.00205 -1.11940 D43 1.38077 -0.00002 -0.03232 -0.04146 -0.07378 1.30699 D44 -1.74124 -0.00005 -0.03380 -0.04442 -0.07822 -1.81946 D45 -0.74910 0.00007 -0.03295 -0.04135 -0.07429 -0.82339 D46 2.41209 0.00003 -0.03442 -0.04432 -0.07874 2.33335 D47 -2.78507 0.00001 -0.03245 -0.04120 -0.07366 -2.85873 D48 0.37611 -0.00003 -0.03393 -0.04417 -0.07810 0.29801 D49 -2.89640 -0.00002 0.01801 0.02133 0.03934 -2.85707 D50 0.27858 -0.00006 0.01887 0.02118 0.04006 0.31863 D51 1.28581 0.00003 0.01773 0.02153 0.03926 1.32508 D52 -1.82239 -0.00001 0.01860 0.02138 0.03998 -1.78241 D53 -0.80676 -0.00004 0.01762 0.02109 0.03871 -0.76805 D54 2.36822 -0.00008 0.01848 0.02094 0.03943 2.40765 D55 2.09924 0.00001 0.00205 0.00347 0.00552 2.10476 D56 -1.04302 0.00003 0.00191 0.00305 0.00496 -1.03806 D57 -2.13542 -0.00002 0.00182 0.00289 0.00471 -2.13071 D58 1.00551 0.00001 0.00167 0.00247 0.00414 1.00966 D59 -0.01760 -0.00000 0.00173 0.00295 0.00468 -0.01291 D60 3.12333 0.00002 0.00159 0.00253 0.00412 3.12745 D61 -0.94330 -0.00002 0.00483 0.00204 0.00687 -0.93643 D62 2.21866 -0.00002 0.00490 0.00334 0.00825 2.22690 D63 1.16833 -0.00003 0.00474 0.00176 0.00650 1.17483 D64 -1.95290 -0.00004 0.00481 0.00306 0.00788 -1.94502 D65 -3.03129 -0.00006 0.00490 0.00159 0.00648 -3.02480 D66 0.13066 -0.00006 0.00497 0.00289 0.00786 0.13853 D67 -0.00577 -0.00001 0.00123 0.00287 0.00410 -0.00167 D68 3.10527 0.00004 0.00041 0.00297 0.00338 3.10865 D69 -3.13916 -0.00006 -0.00078 -0.00181 -0.00259 3.14144 D70 -0.02812 -0.00001 -0.00160 -0.00171 -0.00331 -0.03143 D71 0.00952 -0.00009 0.00074 -0.00006 0.00069 0.01021 D72 3.13223 -0.00009 0.00067 -0.00128 -0.00061 3.13162 D73 3.13310 -0.00005 0.00209 0.00266 0.00476 3.13786 D74 -0.02737 -0.00005 0.00202 0.00144 0.00346 -0.02391 D75 3.12965 0.00004 0.00023 0.00075 0.00099 3.13064 D76 -0.02370 0.00007 -0.00117 0.00124 0.00007 -0.02363 D77 0.01971 0.00001 0.00102 0.00058 0.00161 0.02132 D78 -3.13364 0.00003 -0.00038 0.00107 0.00069 -3.13295 Item Value Threshold Converged? Maximum Force 0.000657 0.002500 YES RMS Force 0.000114 0.001667 YES Maximum Displacement 0.168312 0.010000 NO RMS Displacement 0.044541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.713636 0.000000 3 N 6.865319 9.558291 0.000000 4 N 2.518684 5.908439 4.384087 0.000000 5 N 7.071439 9.286339 2.287593 4.885939 0.000000 6 N 5.748444 7.723858 4.111125 4.223546 2.385032 7 C 3.492465 1.410674 8.385123 4.641639 8.080648 8 C 2.822907 2.343982 7.660009 3.759889 7.770483 9 C 3.944845 7.208236 2.950110 1.482866 3.786116 10 C 8.170401 9.758488 4.713547 6.457885 2.428766 11 C 4.045993 5.066905 4.767974 2.516236 5.188986 12 C 6.854269 8.807556 3.512436 5.000188 1.334464 13 C 6.160865 8.727409 1.358708 3.808084 1.342598 14 C 1.750315 3.714708 6.421567 2.294761 6.637613 15 C 2.570255 4.729878 5.101315 1.401427 5.463142 16 C 4.756906 7.537136 2.445873 2.497389 2.403630 17 C 1.691320 6.003366 5.359659 1.328529 5.744156 18 C 4.586528 7.039609 3.653019 2.902792 2.702710 19 H 5.338637 0.969654 10.138482 6.582711 9.670344 20 H 7.865669 10.431209 1.011024 5.388654 2.425545 21 H 6.601022 9.509091 1.006626 4.120749 3.233138 22 H 3.160815 2.092090 8.718493 4.778111 8.335938 23 H 3.870548 2.094167 7.845430 4.512843 7.321732 24 H 2.978782 2.551331 8.443623 4.366208 8.707761 25 H 3.727312 2.540786 7.569693 4.096922 7.773405 26 H 4.186316 7.983529 3.177923 2.075875 4.239154 27 H 4.534751 7.398239 2.765624 2.077136 4.077119 28 H 8.322590 9.362186 5.390530 6.748384 3.151845 29 H 8.364208 10.150491 5.388799 6.852546 3.158950 30 H 8.996904 10.634539 4.645486 7.101115 2.513831 31 H 4.631585 5.659238 4.108018 2.795063 4.239731 32 H 4.600341 5.838322 4.603074 2.889500 5.480717 33 H 4.410678 4.320651 5.751654 3.411180 5.998761 34 H 2.472688 7.000067 5.387003 2.120690 5.813139 35 H 3.704406 6.238259 4.582375 2.567063 3.793302 6 7 8 9 10 6 N 0.000000 7 C 6.461500 0.000000 8 C 6.508058 1.538584 0.000000 9 C 3.803833 5.956808 5.109590 0.000000 10 C 2.430535 8.606850 8.725013 5.719543 0.000000 11 C 4.801348 4.154081 3.244034 2.986236 6.651637 12 C 1.349310 7.592051 7.529076 4.217942 1.501611 13 C 2.755191 7.502644 6.975298 2.552212 3.665371 14 C 5.477861 2.547086 1.500581 3.708584 7.786218 15 C 4.664047 3.577447 2.597012 2.545061 6.857393 16 C 2.410921 6.255733 5.728254 1.511720 4.207937 17 C 4.774817 4.693856 3.921732 2.456630 7.119197 18 C 1.331137 5.719757 5.531942 2.563803 3.638034 19 H 7.960720 1.955607 3.210223 7.858293 9.910789 20 H 4.621060 9.281008 8.594957 3.959901 4.705317 21 H 4.785759 8.355104 7.469711 2.677460 5.658879 22 H 6.534165 1.102744 2.177132 6.153150 8.763723 23 H 5.653235 1.101576 2.173644 5.666035 7.680879 24 H 7.470204 2.151647 1.095833 5.769755 9.739505 25 H 6.740064 2.149020 1.093596 5.273464 8.806666 26 H 4.382276 6.704871 5.815627 1.096787 6.218222 27 H 4.511740 6.266326 5.257769 1.095620 6.201032 28 H 2.727470 8.305078 8.563582 6.179557 1.095758 29 H 2.714478 8.955381 9.160120 6.182687 1.095585 30 H 3.344310 9.502474 9.526819 6.190494 1.090701 31 H 3.961684 4.686127 4.054227 2.858305 5.632919 32 H 5.512933 5.030124 3.910187 3.080593 7.222871 33 H 5.434445 3.636098 2.837486 4.054408 7.222043 34 H 4.949609 5.674864 4.970811 2.718533 7.203275 35 H 2.050604 4.872084 4.786423 2.802365 4.480366 11 12 13 14 15 11 C 0.000000 12 C 5.353771 0.000000 13 C 4.307851 2.298909 0.000000 14 C 2.578301 6.480839 5.747037 0.000000 15 C 1.497880 5.482754 4.501415 1.371327 0.000000 16 C 3.438774 2.706367 1.419790 4.435017 3.279872 17 C 3.686875 5.711496 4.736064 2.458324 2.295107 18 C 3.816204 2.269723 2.373452 4.353751 3.479642 19 H 5.783888 9.074951 9.223206 4.468348 5.456913 20 H 5.619099 3.756615 2.031747 7.393188 6.062495 21 H 4.628808 4.377773 2.097320 6.201728 4.892100 22 H 4.840204 7.763001 7.772175 2.811412 3.974457 23 H 3.823573 6.755041 6.880149 2.789564 3.459189 24 H 4.100575 8.507995 7.835831 2.143375 3.354616 25 H 2.867007 7.628790 6.982671 2.130805 2.752745 26 H 3.995659 4.742119 3.002241 4.348322 3.367592 27 H 2.694269 4.727171 2.779262 3.991435 2.708217 28 H 6.628689 2.141384 4.301338 7.788504 6.936546 29 H 7.347354 2.139731 4.304732 8.185009 7.361361 30 H 7.198420 2.146015 3.855172 8.562376 7.531948 31 H 1.094482 4.385925 3.515240 3.323228 2.150870 32 H 1.096736 5.887239 4.463139 3.245333 2.155434 33 H 1.090531 6.040035 5.249249 2.720129 2.134817 34 H 4.621727 5.818501 4.820994 3.529394 3.316715 35 H 3.732743 3.245014 3.382629 3.630419 3.052569 16 17 18 19 20 16 C 0.000000 17 C 3.379661 0.000000 18 C 1.393087 3.499406 0.000000 19 H 8.048742 6.634601 7.408822 0.000000 20 H 3.334389 6.357976 4.404213 10.986860 0.000000 21 H 2.729563 5.073965 4.086612 10.163286 1.731277 22 H 6.449691 4.533300 5.798646 2.355277 9.638167 23 H 5.715924 4.754225 5.062077 2.361730 8.687779 24 H 6.560235 4.309412 6.433266 3.450899 9.402691 25 H 5.869120 4.555218 5.804815 3.444159 8.457306 26 H 2.183037 2.530816 3.193936 8.644226 4.140272 27 H 2.166868 3.216144 3.369928 8.116065 3.737452 28 H 4.692827 7.451529 3.972354 9.439392 5.424917 29 H 4.698735 7.332228 3.967075 10.250862 5.413012 30 H 4.709163 7.843065 4.414366 10.823726 4.403803 31 H 2.824796 4.038289 3.150732 6.256646 4.888032 32 H 3.789976 4.093096 4.488217 6.626414 5.423732 33 H 4.406779 4.428446 4.579406 5.033976 6.550423 34 H 3.572064 1.082416 3.739239 7.591452 6.349075 35 H 2.159316 2.876893 1.091529 6.585580 5.405054 21 22 23 24 25 21 H 0.000000 22 H 8.691461 0.000000 23 H 7.934630 1.778057 0.000000 24 H 8.157297 2.505883 3.065999 0.000000 25 H 7.375210 3.065986 2.508240 1.751988 0.000000 26 H 2.743388 6.775248 6.510023 6.345149 6.083835 27 H 2.277533 6.621339 5.999695 5.893195 5.213423 28 H 6.316520 8.517535 7.309199 9.615941 8.592641 29 H 6.296103 8.982829 8.056589 10.141604 9.357728 30 H 5.641365 9.716602 8.579359 10.542020 9.534186 31 H 4.180522 5.327229 4.119254 5.007567 3.733174 32 H 4.282380 5.727759 4.822447 4.586863 3.423354 33 H 5.658130 4.504968 3.310159 3.729430 2.179730 34 H 5.084419 5.397525 5.722315 5.289773 5.633387 35 H 4.868604 4.826900 4.292551 5.646861 5.220513 26 27 28 29 30 26 H 0.000000 27 H 1.759355 0.000000 28 H 6.815044 6.617038 0.000000 29 H 6.558896 6.803735 1.758544 0.000000 30 H 6.641169 6.546045 1.786355 1.786979 0.000000 31 H 3.950112 2.652770 5.593946 6.386541 6.149257 32 H 3.974241 2.419999 7.286626 7.970689 7.644640 33 H 5.057330 3.776236 7.045096 7.935962 7.802852 34 H 2.361538 3.591094 7.668699 7.301139 7.892709 35 H 3.397042 3.702889 4.684517 4.678234 5.356709 31 32 33 34 35 31 H 0.000000 32 H 1.776617 0.000000 33 H 1.767558 1.765572 0.000000 34 H 4.856099 4.940947 5.440679 0.000000 35 H 3.310732 4.540289 4.385845 3.226732 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.637075 -1.121390 -1.477061 2 8 0 5.058697 2.253275 0.751336 3 7 0 -3.634747 -1.687411 1.257254 4 7 0 0.498413 -1.387860 -0.173648 5 7 0 -4.027298 0.376657 0.352484 6 7 0 -2.433558 1.541688 -0.985827 7 6 0 3.936353 1.720076 0.083472 8 6 0 3.735742 0.319371 0.687643 9 6 0 -0.903346 -1.752266 0.144424 10 6 0 -4.605743 2.548729 -0.567520 11 6 0 0.840669 -0.241066 2.039758 12 6 0 -3.635205 1.417583 -0.384761 13 6 0 -3.170820 -0.643292 0.521948 14 6 0 2.558226 -0.421573 0.125326 15 6 0 1.327649 -0.653021 0.684476 16 6 0 -1.869708 -0.605293 -0.045034 17 6 0 1.053946 -1.700422 -1.339271 18 6 0 -1.587950 0.530390 -0.801029 19 1 0 5.239044 3.142045 0.408127 20 1 0 -4.585878 -1.630042 1.595230 21 1 0 -3.126038 -2.542321 1.411013 22 1 0 4.099836 1.640396 -1.004171 23 1 0 3.029384 2.325551 0.239283 24 1 0 4.655460 -0.256753 0.535816 25 1 0 3.615729 0.426501 1.769341 26 1 0 -1.145176 -2.616930 -0.485510 27 1 0 -0.902279 -2.107483 1.180862 28 1 0 -4.175916 3.479509 -0.180761 29 1 0 -4.796933 2.708853 -1.634344 30 1 0 -5.544945 2.338984 -0.054164 31 1 0 -0.109725 0.297452 1.971642 32 1 0 0.699488 -1.108903 2.695317 33 1 0 1.567738 0.417885 2.515586 34 1 0 0.533479 -2.258004 -2.107283 35 1 0 -0.614597 0.642484 -1.282125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6485502 0.1891512 0.1716517 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.6341501643 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70450828 A.U. after 11 cycles Convg = 0.9123D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000985036 RMS 0.000195368 Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.40D-01 DXMaxT set to 7.20D-01 Eigenvalues --- 0.00020 0.00233 0.00518 0.00913 0.01039 Eigenvalues --- 0.01174 0.01192 0.01453 0.01458 0.01501 Eigenvalues --- 0.01652 0.01794 0.01938 0.02026 0.02039 Eigenvalues --- 0.02166 0.02209 0.02277 0.02770 0.03453 Eigenvalues --- 0.03808 0.04036 0.05125 0.05444 0.05535 Eigenvalues --- 0.05656 0.06347 0.06820 0.07290 0.07462 Eigenvalues --- 0.07524 0.07749 0.09667 0.10330 0.11141 Eigenvalues --- 0.13105 0.13350 0.13487 0.15813 0.15991 Eigenvalues --- 0.16000 0.16003 0.16010 0.16017 0.16039 Eigenvalues --- 0.16067 0.16127 0.16373 0.16445 0.22225 Eigenvalues --- 0.22396 0.22734 0.23339 0.24151 0.24756 Eigenvalues --- 0.24956 0.24998 0.25005 0.25051 0.25094 Eigenvalues --- 0.25174 0.25576 0.27779 0.28631 0.31401 Eigenvalues --- 0.32504 0.33891 0.34035 0.34282 0.34476 Eigenvalues --- 0.34505 0.34532 0.34550 0.34672 0.34702 Eigenvalues --- 0.34707 0.34713 0.34721 0.34776 0.35022 Eigenvalues --- 0.35424 0.36412 0.40102 0.40986 0.41984 Eigenvalues --- 0.42178 0.43380 0.44077 0.49585 0.51114 Eigenvalues --- 0.51346 0.51931 0.52296 0.53353 0.54924 Eigenvalues --- 0.57753 0.61142 0.64030 0.955851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.200 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09350882 RMS(Int)= 0.00473531 Iteration 2 RMS(Cart)= 0.00710888 RMS(Int)= 0.00114333 Iteration 3 RMS(Cart)= 0.00003124 RMS(Int)= 0.00114324 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30762 0.00028 0.00000 0.00078 0.00078 3.30840 R2 3.19613 0.00036 0.00000 -0.00209 -0.00210 3.19404 R3 2.66579 -0.00067 0.00000 0.00169 0.00169 2.66748 R4 1.83238 0.00006 0.00000 -0.00007 -0.00007 1.83231 R5 2.56759 -0.00039 0.00000 0.00233 0.00233 2.56992 R6 1.91056 -0.00013 0.00000 0.00213 0.00213 1.91269 R7 1.90225 -0.00035 0.00000 0.00201 0.00201 1.90426 R8 2.80221 0.00099 0.00000 -0.00128 -0.00128 2.80093 R9 2.64831 0.00021 0.00000 0.00191 0.00191 2.65022 R10 2.51056 -0.00029 0.00000 0.00086 0.00085 2.51141 R11 2.52177 0.00039 0.00000 -0.00178 -0.00178 2.51999 R12 2.53714 0.00022 0.00000 0.00101 0.00102 2.53816 R13 2.54983 -0.00032 0.00000 0.00242 0.00241 2.55224 R14 2.51548 0.00011 0.00000 -0.00071 -0.00072 2.51477 R15 2.90750 0.00023 0.00000 -0.00185 -0.00185 2.90565 R16 2.08388 0.00009 0.00000 0.00071 0.00071 2.08460 R17 2.08168 0.00003 0.00000 -0.00097 -0.00097 2.08070 R18 2.83569 -0.00044 0.00000 0.00163 0.00163 2.83731 R19 2.07082 -0.00001 0.00000 0.00102 0.00102 2.07184 R20 2.06660 0.00010 0.00000 -0.00124 -0.00124 2.06536 R21 2.85674 -0.00063 0.00000 0.00251 0.00251 2.85925 R22 2.07263 -0.00001 0.00000 -0.00039 -0.00039 2.07224 R23 2.07042 -0.00003 0.00000 -0.00075 -0.00075 2.06967 R24 2.83763 -0.00024 0.00000 0.00164 0.00164 2.83928 R25 2.07068 -0.00006 0.00000 0.00015 0.00015 2.07083 R26 2.07036 -0.00007 0.00000 0.00044 0.00044 2.07080 R27 2.06113 -0.00004 0.00000 -0.00011 -0.00011 2.06101 R28 2.83058 -0.00012 0.00000 0.00094 0.00094 2.83152 R29 2.06827 -0.00003 0.00000 -0.00051 -0.00051 2.06776 R30 2.07253 -0.00003 0.00000 -0.00007 -0.00007 2.07246 R31 2.06080 -0.00000 0.00000 -0.00019 -0.00019 2.06062 R32 2.68301 0.00004 0.00000 -0.00129 -0.00128 2.68173 R33 2.59143 -0.00012 0.00000 0.00024 0.00025 2.59168 R34 2.63255 -0.00005 0.00000 0.00102 0.00102 2.63357 R35 2.04547 -0.00045 0.00000 0.00214 0.00214 2.04761 R36 2.06269 -0.00052 0.00000 0.00361 0.00361 2.06631 A1 1.59093 -0.00027 0.00000 0.00117 0.00117 1.59210 A2 1.90376 0.00001 0.00000 0.00020 0.00020 1.90396 A3 2.04713 0.00005 0.00000 -0.00882 -0.01729 2.02985 A4 2.16851 -0.00009 0.00000 -0.00602 -0.01441 2.15410 A5 2.06298 -0.00002 0.00000 -0.00692 -0.01587 2.04711 A6 2.16140 -0.00018 0.00000 0.00056 0.00056 2.16196 A7 2.12429 0.00017 0.00000 -0.00031 -0.00031 2.12398 A8 1.99673 0.00001 0.00000 -0.00019 -0.00019 1.99654 A9 2.06562 0.00004 0.00000 -0.00004 -0.00003 2.06559 A10 2.01974 0.00037 0.00000 -0.00288 -0.00288 2.01686 A11 1.83582 0.00036 0.00000 -0.00277 -0.00277 1.83305 A12 1.95661 -0.00004 0.00000 -0.00270 -0.00270 1.95392 A13 1.96096 -0.00005 0.00000 0.00009 0.00009 1.96105 A14 1.91862 -0.00021 0.00000 0.00388 0.00387 1.92249 A15 1.91505 -0.00012 0.00000 0.00091 0.00091 1.91596 A16 1.87683 0.00005 0.00000 0.00075 0.00074 1.87758 A17 1.98743 -0.00026 0.00000 0.00556 0.00556 1.99299 A18 1.89103 0.00001 0.00000 -0.00066 -0.00066 1.89037 A19 1.88971 0.00005 0.00000 -0.00194 -0.00194 1.88777 A20 1.92525 0.00012 0.00000 -0.00270 -0.00270 1.92255 A21 1.91019 0.00010 0.00000 -0.00175 -0.00175 1.90844 A22 1.85527 -0.00002 0.00000 0.00125 0.00125 1.85651 A23 1.97246 -0.00014 0.00000 -0.00119 -0.00119 1.97127 A24 1.85352 -0.00003 0.00000 -0.00075 -0.00075 1.85277 A25 1.85633 0.00005 0.00000 0.00093 0.00093 1.85726 A26 1.96624 0.00007 0.00000 0.00198 0.00198 1.96822 A27 1.94461 0.00002 0.00000 -0.00254 -0.00254 1.94207 A28 1.86287 0.00004 0.00000 0.00174 0.00174 1.86461 A29 1.92131 -0.00013 0.00000 0.00087 0.00087 1.92218 A30 1.91920 -0.00010 0.00000 -0.00049 -0.00049 1.91871 A31 1.93308 0.00001 0.00000 -0.00024 -0.00024 1.93284 A32 1.86293 0.00012 0.00000 -0.00171 -0.00171 1.86123 A33 1.91240 0.00006 0.00000 0.00122 0.00122 1.91362 A34 1.91362 0.00004 0.00000 0.00032 0.00032 1.91394 A35 1.94048 -0.00006 0.00000 0.00013 0.00013 1.94061 A36 1.94449 -0.00009 0.00000 -0.00067 -0.00067 1.94382 A37 1.92220 0.00017 0.00000 0.00007 0.00007 1.92227 A38 1.89100 0.00007 0.00000 -0.00026 -0.00026 1.89074 A39 1.88471 -0.00002 0.00000 0.00078 0.00078 1.88550 A40 1.87880 -0.00006 0.00000 -0.00001 -0.00001 1.87879 A41 2.18893 -0.00027 0.00000 0.00171 0.00171 2.19064 A42 2.05435 0.00019 0.00000 -0.00036 -0.00036 2.05398 A43 2.03991 0.00009 0.00000 -0.00135 -0.00135 2.03856 A44 2.02004 -0.00002 0.00000 -0.00160 -0.00165 2.01839 A45 2.15267 0.00006 0.00000 0.00221 0.00217 2.15484 A46 2.11048 -0.00004 0.00000 -0.00059 -0.00062 2.10986 A47 2.10033 -0.00018 0.00000 -0.00290 -0.00291 2.09742 A48 1.92434 0.00019 0.00000 -0.00080 -0.00081 1.92353 A49 2.25843 -0.00001 0.00000 0.00381 0.00379 2.26222 A50 2.10118 0.00004 0.00000 -0.00339 -0.00339 2.09779 A51 1.94959 -0.00010 0.00000 -0.00005 -0.00005 1.94954 A52 2.23224 0.00006 0.00000 0.00341 0.00341 2.23565 A53 2.11234 -0.00050 0.00000 0.00690 0.00690 2.11924 A54 2.16187 0.00044 0.00000 -0.00680 -0.00681 2.15506 A55 2.00852 0.00007 0.00000 -0.00010 -0.00009 2.00843 A56 1.96312 0.00017 0.00000 -0.00014 -0.00016 1.96297 A57 2.17564 -0.00008 0.00000 0.00148 0.00147 2.17711 A58 2.14440 -0.00009 0.00000 -0.00139 -0.00140 2.14299 A59 2.17269 -0.00017 0.00000 0.00172 0.00172 2.17441 A60 2.01227 -0.00001 0.00000 0.00035 0.00035 2.01261 A61 2.09817 0.00017 0.00000 -0.00211 -0.00212 2.09605 D1 -3.13721 0.00013 0.00000 -0.01241 -0.01238 3.13360 D2 -0.00809 0.00018 0.00000 -0.00393 -0.00394 -0.01203 D3 0.00383 -0.00018 0.00000 0.00611 0.00612 0.00995 D4 3.13756 -0.00007 0.00000 -0.00186 -0.00186 3.13569 D5 3.13747 0.00003 0.00000 0.03433 0.03434 -3.11138 D6 1.05293 0.00008 0.00000 0.03283 0.03283 1.08576 D7 -1.06313 0.00008 0.00000 0.03375 0.03375 -1.02937 D8 0.02860 -0.00005 0.00000 0.10846 0.10717 0.13577 D9 -3.11154 -0.00011 0.00000 0.09199 0.09070 -3.02084 D10 3.06557 -0.00076 0.00000 -0.14075 -0.13945 2.92612 D11 -0.07458 -0.00082 0.00000 -0.15722 -0.15592 -0.23050 D12 1.35921 0.00003 0.00000 -0.03250 -0.03250 1.32671 D13 -2.75973 -0.00000 0.00000 -0.03129 -0.03129 -2.79102 D14 -0.77985 0.00005 0.00000 -0.02924 -0.02924 -0.80909 D15 -1.73804 0.00006 0.00000 -0.03435 -0.03435 -1.77240 D16 0.42620 0.00003 0.00000 -0.03314 -0.03315 0.39306 D17 2.40608 0.00009 0.00000 -0.03109 -0.03109 2.37499 D18 0.05213 0.00003 0.00000 0.00353 0.00352 0.05565 D19 -3.10793 0.00004 0.00000 0.00199 0.00199 -3.10594 D20 -3.13088 -0.00000 0.00000 0.00526 0.00525 -3.12563 D21 -0.00775 0.00001 0.00000 0.00372 0.00372 -0.00403 D22 3.10256 0.00010 0.00000 -0.00511 -0.00511 3.09745 D23 -0.03133 -0.00001 0.00000 0.00268 0.00268 -0.02866 D24 0.00140 0.00013 0.00000 -0.00682 -0.00682 -0.00542 D25 -3.13249 0.00003 0.00000 0.00097 0.00097 -3.13152 D26 -0.00114 0.00005 0.00000 -0.00145 -0.00145 -0.00259 D27 3.13910 0.00007 0.00000 -0.00196 -0.00196 3.13714 D28 -3.11771 -0.00007 0.00000 -0.01033 -0.01030 -3.12802 D29 0.02247 -0.00001 0.00000 0.00572 0.00571 0.02818 D30 -0.00925 -0.00005 0.00000 -0.00144 -0.00144 -0.01069 D31 3.13368 -0.00007 0.00000 -0.00093 -0.00093 3.13275 D32 -0.00205 0.00001 0.00000 0.00000 -0.00000 -0.00205 D33 -3.13153 -0.00001 0.00000 0.00366 0.00366 -3.12786 D34 3.12235 0.00003 0.00000 0.00865 0.00865 3.13099 D35 -1.01169 0.00001 0.00000 0.00848 0.00848 -1.00321 D36 0.99353 0.00002 0.00000 0.00860 0.00860 1.00213 D37 -1.05117 0.00008 0.00000 0.00588 0.00588 -1.04530 D38 1.09798 0.00006 0.00000 0.00572 0.00571 1.10369 D39 3.10320 0.00007 0.00000 0.00583 0.00583 3.10903 D40 1.00941 -0.00006 0.00000 0.00967 0.00967 1.01908 D41 -3.12462 -0.00008 0.00000 0.00950 0.00951 -3.11512 D42 -1.11940 -0.00006 0.00000 0.00962 0.00962 -1.10978 D43 1.30699 0.00007 0.00000 -0.15657 -0.15657 1.15042 D44 -1.81946 0.00001 0.00000 -0.16680 -0.16680 -1.98626 D45 -0.82339 0.00016 0.00000 -0.15764 -0.15764 -0.98103 D46 2.33335 0.00009 0.00000 -0.16788 -0.16787 2.16547 D47 -2.85873 0.00005 0.00000 -0.15656 -0.15656 -3.01529 D48 0.29801 -0.00002 0.00000 -0.16679 -0.16679 0.13121 D49 -2.85707 -0.00001 0.00000 0.08905 0.08905 -2.76801 D50 0.31863 -0.00009 0.00000 0.08877 0.08876 0.40740 D51 1.32508 0.00009 0.00000 0.08944 0.08944 1.41452 D52 -1.78241 0.00001 0.00000 0.08915 0.08915 -1.69325 D53 -0.76805 -0.00003 0.00000 0.08763 0.08763 -0.68042 D54 2.40765 -0.00011 0.00000 0.08734 0.08734 2.49499 D55 2.10476 -0.00001 0.00000 0.01256 0.01256 2.11732 D56 -1.03806 0.00001 0.00000 0.01210 0.01210 -1.02596 D57 -2.13071 0.00001 0.00000 0.01070 0.01070 -2.12000 D58 1.00966 0.00002 0.00000 0.01024 0.01024 1.01989 D59 -0.01291 0.00000 0.00000 0.01061 0.01061 -0.00230 D60 3.12745 0.00002 0.00000 0.01015 0.01015 3.13760 D61 -0.93643 -0.00002 0.00000 0.01296 0.01296 -0.92347 D62 2.22690 -0.00003 0.00000 0.01483 0.01483 2.24173 D63 1.17483 -0.00004 0.00000 0.01225 0.01225 1.18708 D64 -1.94502 -0.00005 0.00000 0.01412 0.01412 -1.93090 D65 -3.02480 -0.00006 0.00000 0.01186 0.01185 -3.01295 D66 0.13853 -0.00007 0.00000 0.01372 0.01372 0.15225 D67 -0.00167 -0.00004 0.00000 0.01042 0.01043 0.00875 D68 3.10865 0.00004 0.00000 0.01054 0.01056 3.11920 D69 3.14144 -0.00010 0.00000 -0.00687 -0.00687 3.13456 D70 -0.03143 -0.00002 0.00000 -0.00675 -0.00675 -0.03817 D71 0.01021 -0.00014 0.00000 0.00094 0.00094 0.01115 D72 3.13162 -0.00013 0.00000 -0.00083 -0.00083 3.13078 D73 3.13786 -0.00008 0.00000 0.01034 0.01035 -3.13497 D74 -0.02391 -0.00007 0.00000 0.00857 0.00858 -0.01534 D75 3.13064 0.00009 0.00000 0.00431 0.00431 3.13495 D76 -0.02363 0.00011 0.00000 0.00050 0.00050 -0.02313 D77 0.02132 0.00002 0.00000 0.00390 0.00390 0.02522 D78 -3.13295 0.00004 0.00000 0.00009 0.00009 -3.13286 Item Value Threshold Converged? Maximum Force 0.000985 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.380323 0.010000 NO RMS Displacement 0.094379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.654733 0.000000 3 N 6.864254 9.552404 0.000000 4 N 2.517940 5.937358 4.370852 0.000000 5 N 7.067845 9.318918 2.287910 4.874178 0.000000 6 N 5.753494 7.834496 4.114291 4.226276 2.386387 7 C 3.405018 1.411568 8.422507 4.682640 8.153638 8 C 2.821661 2.341401 7.575705 3.762646 7.704811 9 C 3.943167 7.259776 2.961987 1.482190 3.790412 10 C 8.168150 9.824337 4.713503 6.450413 2.428475 11 C 4.047030 5.173061 4.624435 2.515091 5.080407 12 C 6.853211 8.875047 3.512342 4.993276 1.333523 13 C 6.159441 8.758770 1.359943 3.797420 1.343136 14 C 1.750730 3.716575 6.360750 2.295669 6.587520 15 C 2.570005 4.778648 5.027130 1.402437 5.404619 16 C 4.761190 7.604371 2.447779 2.496958 2.403080 17 C 1.690211 5.989147 5.391268 1.328980 5.768134 18 C 4.596353 7.154625 3.655046 2.911698 2.701829 19 H 5.261478 0.969615 10.178495 6.623907 9.756665 20 H 7.862848 10.442773 1.012152 5.376757 2.413109 21 H 6.616587 9.557186 1.007689 4.128856 3.224048 22 H 3.049154 2.091307 8.804594 4.822992 8.494360 23 H 3.750134 2.094605 7.953920 4.585982 7.439217 24 H 3.038120 2.543581 8.307967 4.343833 8.623138 25 H 3.738632 2.539445 7.424222 4.093677 7.608840 26 H 4.180907 8.011286 3.263353 2.074583 4.273308 27 H 4.531258 7.472128 2.723372 2.076962 4.063574 28 H 8.281964 9.407751 5.394528 6.725401 3.156268 29 H 8.402095 10.266639 5.386159 6.865079 3.154989 30 H 8.991408 10.669187 4.644583 7.088830 2.513488 31 H 4.632902 5.800512 3.937201 2.788280 4.107897 32 H 4.598153 5.921992 4.460999 2.891894 5.386329 33 H 4.414486 4.451358 5.587871 3.410390 5.864258 34 H 2.473487 6.977975 5.464742 2.121261 5.871915 35 H 3.719887 6.396834 4.585285 2.586509 3.794391 6 7 8 9 10 6 N 0.000000 7 C 6.595758 0.000000 8 C 6.517755 1.537606 0.000000 9 C 3.802656 6.025563 5.112783 0.000000 10 C 2.431350 8.708091 8.678160 5.720869 0.000000 11 C 4.794419 4.294285 3.253371 2.983611 6.577556 12 C 1.350587 7.693243 7.491583 4.218414 1.502481 13 C 2.757116 7.570663 6.919810 2.557754 3.665825 14 C 5.479723 2.551578 1.501441 3.708928 7.749208 15 C 4.663526 3.649049 2.600233 2.545726 6.816576 16 C 2.412159 6.349047 5.719369 1.513048 4.207843 17 C 4.785950 4.674708 3.922453 2.456206 7.138906 18 C 1.330757 5.855730 5.562918 2.560799 3.637437 19 H 8.118856 1.956501 3.207891 7.931829 10.038210 20 H 4.609491 9.334531 8.520796 3.967612 4.690638 21 H 4.779386 8.433437 7.447603 2.695834 5.647434 22 H 6.767797 1.103122 2.179388 6.229219 8.985584 23 H 5.792688 1.101061 2.173067 5.785961 7.794245 24 H 7.495335 2.150697 1.096373 5.732306 9.702691 25 H 6.645821 2.146241 1.092940 5.265252 8.631572 26 H 4.359800 6.740649 5.819923 1.096582 6.225203 27 H 4.524941 6.360218 5.269372 1.095221 6.201225 28 H 2.723871 8.385285 8.490149 6.179608 1.095836 29 H 2.718429 9.099117 9.164342 6.184012 1.095818 30 H 3.345338 9.580544 9.451010 6.193206 1.090641 31 H 3.952801 4.863148 4.072509 2.844098 5.550270 32 H 5.514915 5.143311 3.907991 3.087653 7.162564 33 H 5.416387 3.801769 2.852196 4.050715 7.119242 34 H 4.962610 5.645096 4.972604 2.717279 7.247830 35 H 2.052045 5.043210 4.874258 2.794535 4.482520 11 12 13 14 15 11 C 0.000000 12 C 5.286421 0.000000 13 C 4.206114 2.298543 0.000000 14 C 2.581011 6.449582 5.703879 0.000000 15 C 1.498377 5.446180 4.447615 1.371457 0.000000 16 C 3.405104 2.705409 1.419112 4.425423 3.264438 17 C 3.686898 5.729925 4.759476 2.459251 2.296200 18 C 3.836216 2.268428 2.373264 4.373398 3.498580 19 H 5.923738 9.197090 9.300439 4.471980 5.522367 20 H 5.498519 3.742015 2.023292 7.339913 6.000083 21 H 4.571584 4.367234 2.091521 6.189409 4.872072 22 H 4.979256 7.965766 7.901043 2.817911 4.049475 23 H 4.061387 6.879018 7.002920 2.799881 3.580315 24 H 4.026961 8.472115 7.748945 2.142591 3.313103 25 H 2.847803 7.480221 6.853551 2.129798 2.741517 26 H 4.000293 4.747463 3.045627 4.350095 3.371714 27 H 2.710618 4.726307 2.758737 3.998152 2.718963 28 H 6.560120 2.142831 4.306027 7.725659 6.882872 29 H 7.303345 2.140313 4.301837 8.190250 7.352531 30 H 7.089238 2.146562 3.855409 8.506467 7.471339 31 H 1.094214 4.305953 3.387109 3.329061 2.151194 32 H 1.096699 5.834028 4.373196 3.242725 2.155365 33 H 1.090432 5.950183 5.131302 2.725162 2.135226 34 H 4.621562 5.858872 4.876567 3.531609 3.318533 35 H 3.817374 3.246392 3.383438 3.694986 3.119833 16 17 18 19 20 16 C 0.000000 17 C 3.394933 0.000000 18 C 1.393626 3.507587 0.000000 19 H 8.151599 6.617568 7.560373 0.000000 20 H 3.327244 6.382876 4.393472 11.047466 0.000000 21 H 2.728819 5.103920 4.082415 10.248320 1.724873 22 H 6.591072 4.508983 6.006499 2.365639 9.740680 23 H 5.851812 4.731748 5.212909 2.350891 8.815187 24 H 6.529145 4.322612 6.468726 3.451925 9.274378 25 H 5.802018 4.560106 5.756664 3.433724 8.321490 26 H 2.185444 2.523031 3.159780 8.683782 4.204683 27 H 2.165930 3.208320 3.385901 8.217138 3.711017 28 H 4.693197 7.441001 3.969215 9.549621 5.429597 29 H 4.698827 7.377038 3.969030 10.426676 5.379992 30 H 4.708693 7.867138 4.413596 10.922542 4.390004 31 H 2.776200 4.035394 3.169280 6.444172 4.742691 32 H 3.767666 4.093093 4.512973 6.742693 5.309526 33 H 4.366383 4.429830 4.594336 5.199661 6.406666 34 H 3.597590 1.083549 3.738674 7.562737 6.412452 35 H 2.160099 2.868031 1.093442 6.770405 5.396118 21 22 23 24 25 21 H 0.000000 22 H 8.786405 0.000000 23 H 8.089858 1.778431 0.000000 24 H 8.071124 2.510379 3.065336 0.000000 25 H 7.329255 3.066031 2.502163 1.752713 0.000000 26 H 2.810023 6.804528 6.583890 6.318762 6.094620 27 H 2.263297 6.704261 6.173976 5.830607 5.233648 28 H 6.325027 8.721717 7.401816 9.553710 8.386898 29 H 6.265638 9.255447 8.191316 10.171228 9.231193 30 H 5.629331 9.914649 8.681039 10.465869 9.327723 31 H 4.100740 5.525724 4.397243 4.958797 3.691283 32 H 4.230342 5.820128 5.045043 4.473287 3.435821 33 H 5.592215 4.665173 3.580222 3.657219 2.147341 34 H 5.134916 5.359303 5.682451 5.311404 5.641071 35 H 4.866297 5.064570 4.456860 5.751559 5.237572 26 27 28 29 30 26 H 0.000000 27 H 1.760007 0.000000 28 H 6.814642 6.631546 0.000000 29 H 6.555334 6.799350 1.757678 0.000000 30 H 6.665439 6.537645 1.787138 1.787320 0.000000 31 H 3.937696 2.661073 5.529115 6.330645 6.027442 32 H 3.995021 2.442728 7.238894 7.931903 7.549598 33 H 5.061523 3.793271 6.943557 7.872513 7.656707 34 H 2.346957 3.577257 7.678849 7.363999 7.953059 35 H 3.332980 3.727939 4.681726 4.685019 5.358603 31 32 33 34 35 31 H 0.000000 32 H 1.776201 0.000000 33 H 1.767763 1.765457 0.000000 34 H 4.850950 4.942095 5.441914 0.000000 35 H 3.399008 4.616674 4.476414 3.180311 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.656080 -1.061083 -1.452899 2 8 0 5.125783 2.189724 0.783027 3 7 0 -3.598760 -1.664308 1.309543 4 7 0 0.489244 -1.383183 -0.211490 5 7 0 -4.009747 0.391704 0.393880 6 7 0 -2.466603 1.524089 -1.031342 7 6 0 4.037440 1.660787 0.056213 8 6 0 3.685868 0.343499 0.767114 9 6 0 -0.915064 -1.771427 0.060675 10 6 0 -4.604773 2.561974 -0.519008 11 6 0 0.752932 -0.276105 2.031394 12 6 0 -3.640141 1.419588 -0.371058 13 6 0 -3.159753 -0.639150 0.531231 14 6 0 2.526708 -0.392854 0.160108 15 6 0 1.285280 -0.652078 0.682177 16 6 0 -1.885567 -0.620887 -0.093265 17 6 0 1.081772 -1.670028 -1.365968 18 6 0 -1.626855 0.503704 -0.874646 19 1 0 5.379934 3.042437 0.397748 20 1 0 -4.563309 -1.616189 1.612498 21 1 0 -3.146065 -2.563676 1.350054 22 1 0 4.300855 1.465630 -0.997070 23 1 0 3.164388 2.331671 0.061813 24 1 0 4.577768 -0.294095 0.771741 25 1 0 3.463462 0.569663 1.813012 26 1 0 -1.136876 -2.606954 -0.614001 27 1 0 -0.933226 -2.172984 1.079464 28 1 0 -4.141845 3.493564 -0.174487 29 1 0 -4.852631 2.707097 -1.576516 30 1 0 -5.516540 2.373702 0.049088 31 1 0 -0.210266 0.236302 1.947783 32 1 0 0.619947 -1.158654 2.668710 33 1 0 1.449185 0.394293 2.536209 34 1 0 0.588294 -2.221088 -2.157731 35 1 0 -0.672638 0.598558 -1.400087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6551239 0.1876887 0.1715182 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.5354672352 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70462354 A.U. after 13 cycles Convg = 0.3538D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001803451 RMS 0.000424073 Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.60D+00 RLast= 5.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00235 0.00607 0.00917 0.01062 Eigenvalues --- 0.01179 0.01195 0.01456 0.01474 0.01539 Eigenvalues --- 0.01698 0.01803 0.01935 0.02039 0.02052 Eigenvalues --- 0.02167 0.02214 0.02276 0.02786 0.03455 Eigenvalues --- 0.03794 0.04017 0.05156 0.05452 0.05544 Eigenvalues --- 0.05711 0.06444 0.06828 0.07291 0.07462 Eigenvalues --- 0.07521 0.07786 0.09709 0.10318 0.11141 Eigenvalues --- 0.13133 0.13341 0.13490 0.15869 0.15992 Eigenvalues --- 0.16000 0.16003 0.16010 0.16030 0.16042 Eigenvalues --- 0.16083 0.16322 0.16406 0.17143 0.22236 Eigenvalues --- 0.22431 0.22737 0.23429 0.24149 0.24852 Eigenvalues --- 0.24996 0.24999 0.25051 0.25056 0.25157 Eigenvalues --- 0.25538 0.26260 0.28118 0.28682 0.31399 Eigenvalues --- 0.32614 0.33885 0.34044 0.34284 0.34479 Eigenvalues --- 0.34505 0.34535 0.34577 0.34674 0.34707 Eigenvalues --- 0.34709 0.34718 0.34726 0.34803 0.35031 Eigenvalues --- 0.35422 0.36582 0.40196 0.40982 0.41965 Eigenvalues --- 0.42236 0.43411 0.44080 0.49825 0.51117 Eigenvalues --- 0.51367 0.51919 0.52699 0.53350 0.55008 Eigenvalues --- 0.60216 0.61141 0.74335 1.216031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.020 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12010526 RMS(Int)= 0.00861855 Iteration 2 RMS(Cart)= 0.01547095 RMS(Int)= 0.00222629 Iteration 3 RMS(Cart)= 0.00021304 RMS(Int)= 0.00222400 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00222400 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00222400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30840 0.00051 0.00000 0.00131 0.00131 3.30971 R2 3.19404 0.00093 0.00000 -0.00248 -0.00249 3.19155 R3 2.66748 -0.00116 0.00000 0.00128 0.00128 2.66876 R4 1.83231 0.00011 0.00000 -0.00010 -0.00010 1.83220 R5 2.56992 0.00096 0.00000 0.00574 0.00574 2.57566 R6 1.91269 -0.00049 0.00000 0.00389 0.00389 1.91658 R7 1.90426 -0.00064 0.00000 0.00368 0.00368 1.90794 R8 2.80093 0.00180 0.00000 0.00005 0.00005 2.80098 R9 2.65022 -0.00018 0.00000 0.00295 0.00295 2.65318 R10 2.51141 -0.00070 0.00000 0.00089 0.00089 2.51229 R11 2.51999 0.00095 0.00000 -0.00196 -0.00197 2.51803 R12 2.53816 0.00012 0.00000 0.00128 0.00129 2.53945 R13 2.55224 -0.00085 0.00000 0.00309 0.00308 2.55532 R14 2.51477 0.00003 0.00000 -0.00086 -0.00086 2.51390 R15 2.90565 0.00029 0.00000 -0.00225 -0.00225 2.90341 R16 2.08460 0.00014 0.00000 0.00109 0.00109 2.08568 R17 2.08070 0.00018 0.00000 -0.00097 -0.00097 2.07973 R18 2.83731 -0.00103 0.00000 0.00210 0.00210 2.83941 R19 2.07184 0.00005 0.00000 0.00148 0.00148 2.07332 R20 2.06536 0.00036 0.00000 -0.00118 -0.00118 2.06417 R21 2.85925 -0.00119 0.00000 0.00270 0.00270 2.86195 R22 2.07224 -0.00001 0.00000 -0.00067 -0.00067 2.07157 R23 2.06967 -0.00004 0.00000 -0.00118 -0.00118 2.06849 R24 2.83928 -0.00074 0.00000 0.00229 0.00229 2.84156 R25 2.07083 -0.00016 0.00000 0.00016 0.00016 2.07099 R26 2.07080 -0.00015 0.00000 0.00054 0.00054 2.07134 R27 2.06101 -0.00003 0.00000 -0.00022 -0.00022 2.06079 R28 2.83152 -0.00037 0.00000 0.00119 0.00119 2.83271 R29 2.06776 -0.00003 0.00000 -0.00072 -0.00072 2.06704 R30 2.07246 -0.00001 0.00000 -0.00014 -0.00014 2.07232 R31 2.06062 0.00002 0.00000 -0.00006 -0.00006 2.06056 R32 2.68173 -0.00013 0.00000 -0.00207 -0.00206 2.67967 R33 2.59168 -0.00035 0.00000 -0.00011 -0.00011 2.59157 R34 2.63357 0.00003 0.00000 0.00124 0.00124 2.63481 R35 2.04761 -0.00127 0.00000 0.00283 0.00283 2.05044 R36 2.06631 -0.00166 0.00000 0.00492 0.00492 2.07123 A1 1.59210 -0.00080 0.00000 0.00136 0.00137 1.59347 A2 1.90396 -0.00006 0.00000 0.00066 0.00066 1.90462 A3 2.02985 0.00058 0.00000 -0.03363 -0.04851 1.98134 A4 2.15410 -0.00074 0.00000 -0.03307 -0.04739 2.10670 A5 2.04711 -0.00006 0.00000 -0.03413 -0.05255 1.99456 A6 2.16196 -0.00034 0.00000 0.00040 0.00040 2.16236 A7 2.12398 0.00033 0.00000 0.00009 0.00009 2.12407 A8 1.99654 0.00001 0.00000 -0.00037 -0.00038 1.99617 A9 2.06559 0.00023 0.00000 -0.00004 -0.00002 2.06556 A10 2.01686 0.00093 0.00000 -0.00349 -0.00350 2.01335 A11 1.83305 0.00083 0.00000 -0.00319 -0.00318 1.82987 A12 1.95392 -0.00015 0.00000 -0.00377 -0.00377 1.95015 A13 1.96105 -0.00017 0.00000 0.00016 0.00017 1.96121 A14 1.92249 -0.00045 0.00000 0.00496 0.00496 1.92745 A15 1.91596 -0.00019 0.00000 0.00170 0.00170 1.91765 A16 1.87758 0.00011 0.00000 0.00036 0.00034 1.87792 A17 1.99299 -0.00060 0.00000 0.00793 0.00794 2.00093 A18 1.89037 0.00012 0.00000 -0.00192 -0.00191 1.88846 A19 1.88777 0.00011 0.00000 -0.00232 -0.00232 1.88545 A20 1.92255 0.00021 0.00000 -0.00401 -0.00401 1.91854 A21 1.90844 0.00026 0.00000 -0.00204 -0.00204 1.90640 A22 1.85651 -0.00007 0.00000 0.00204 0.00203 1.85854 A23 1.97127 -0.00012 0.00000 -0.00151 -0.00151 1.96976 A24 1.85277 -0.00010 0.00000 -0.00114 -0.00114 1.85163 A25 1.85726 0.00010 0.00000 0.00091 0.00090 1.85816 A26 1.96822 0.00014 0.00000 0.00284 0.00284 1.97106 A27 1.94207 -0.00005 0.00000 -0.00373 -0.00373 1.93835 A28 1.86461 0.00004 0.00000 0.00288 0.00288 1.86749 A29 1.92218 -0.00027 0.00000 0.00092 0.00092 1.92309 A30 1.91871 -0.00012 0.00000 -0.00082 -0.00082 1.91790 A31 1.93284 0.00008 0.00000 -0.00049 -0.00049 1.93235 A32 1.86123 0.00027 0.00000 -0.00219 -0.00219 1.85904 A33 1.91362 0.00005 0.00000 0.00186 0.00186 1.91548 A34 1.91394 -0.00001 0.00000 0.00068 0.00068 1.91462 A35 1.94061 -0.00009 0.00000 0.00069 0.00069 1.94130 A36 1.94382 -0.00011 0.00000 -0.00109 -0.00109 1.94272 A37 1.92227 0.00027 0.00000 -0.00039 -0.00039 1.92188 A38 1.89074 0.00010 0.00000 -0.00023 -0.00023 1.89051 A39 1.88550 -0.00004 0.00000 0.00151 0.00151 1.88700 A40 1.87879 -0.00013 0.00000 -0.00044 -0.00044 1.87834 A41 2.19064 -0.00077 0.00000 0.00201 0.00201 2.19265 A42 2.05398 0.00045 0.00000 -0.00048 -0.00048 2.05351 A43 2.03856 0.00032 0.00000 -0.00154 -0.00154 2.03702 A44 2.01839 0.00029 0.00000 -0.00171 -0.00180 2.01658 A45 2.15484 -0.00019 0.00000 0.00227 0.00218 2.15701 A46 2.10986 -0.00010 0.00000 -0.00088 -0.00094 2.10893 A47 2.09742 -0.00000 0.00000 -0.00298 -0.00303 2.09439 A48 1.92353 0.00046 0.00000 -0.00094 -0.00096 1.92257 A49 2.26222 -0.00046 0.00000 0.00399 0.00394 2.26616 A50 2.09779 0.00034 0.00000 -0.00382 -0.00383 2.09396 A51 1.94954 -0.00010 0.00000 -0.00003 -0.00002 1.94952 A52 2.23565 -0.00024 0.00000 0.00375 0.00374 2.23939 A53 2.11924 -0.00098 0.00000 0.00813 0.00812 2.12736 A54 2.15506 0.00082 0.00000 -0.00827 -0.00829 2.14678 A55 2.00843 0.00017 0.00000 0.00028 0.00029 2.00873 A56 1.96297 0.00043 0.00000 -0.00009 -0.00010 1.96286 A57 2.17711 -0.00040 0.00000 0.00225 0.00224 2.17935 A58 2.14299 -0.00003 0.00000 -0.00228 -0.00228 2.14071 A59 2.17441 -0.00046 0.00000 0.00186 0.00186 2.17627 A60 2.01261 0.00006 0.00000 0.00067 0.00067 2.01328 A61 2.09605 0.00040 0.00000 -0.00258 -0.00258 2.09347 D1 3.13360 0.00021 0.00000 -0.01865 -0.01861 3.11499 D2 -0.01203 0.00039 0.00000 -0.00400 -0.00401 -0.01604 D3 0.00995 -0.00041 0.00000 0.00659 0.00660 0.01655 D4 3.13569 -0.00007 0.00000 -0.00145 -0.00146 3.13423 D5 -3.11138 -0.00007 0.00000 0.04719 0.04719 -3.06418 D6 1.08576 0.00004 0.00000 0.04520 0.04519 1.13096 D7 -1.02937 0.00013 0.00000 0.04735 0.04735 -0.98202 D8 0.13577 -0.00055 0.00000 0.13754 0.13256 0.26833 D9 -3.02084 -0.00063 0.00000 0.11357 0.10859 -2.91226 D10 2.92612 -0.00125 0.00000 -0.19719 -0.19220 2.73392 D11 -0.23050 -0.00132 0.00000 -0.22116 -0.21617 -0.44667 D12 1.32671 0.00005 0.00000 -0.04218 -0.04218 1.28453 D13 -2.79102 0.00007 0.00000 -0.04038 -0.04038 -2.83140 D14 -0.80909 0.00012 0.00000 -0.03722 -0.03722 -0.84631 D15 -1.77240 0.00008 0.00000 -0.04591 -0.04591 -1.81831 D16 0.39306 0.00011 0.00000 -0.04410 -0.04411 0.34895 D17 2.37499 0.00015 0.00000 -0.04095 -0.04095 2.33404 D18 0.05565 0.00003 0.00000 0.00571 0.00570 0.06135 D19 -3.10594 -0.00002 0.00000 0.00094 0.00094 -3.10500 D20 -3.12563 0.00001 0.00000 0.00920 0.00919 -3.11644 D21 -0.00403 -0.00004 0.00000 0.00443 0.00443 0.00039 D22 3.09745 0.00030 0.00000 -0.00417 -0.00417 3.09327 D23 -0.02866 -0.00003 0.00000 0.00364 0.00363 -0.02502 D24 -0.00542 0.00034 0.00000 -0.00758 -0.00759 -0.01300 D25 -3.13152 0.00001 0.00000 0.00023 0.00022 -3.13130 D26 -0.00259 0.00012 0.00000 -0.00079 -0.00078 -0.00338 D27 3.13714 0.00010 0.00000 -0.00149 -0.00148 3.13566 D28 -3.12802 -0.00011 0.00000 -0.01618 -0.01615 3.13902 D29 0.02818 -0.00003 0.00000 0.00709 0.00708 0.03527 D30 -0.01069 -0.00014 0.00000 -0.00328 -0.00328 -0.01396 D31 3.13275 -0.00011 0.00000 -0.00259 -0.00258 3.13017 D32 -0.00205 0.00006 0.00000 0.00103 0.00102 -0.00103 D33 -3.12786 -0.00002 0.00000 0.00476 0.00475 -3.12311 D34 3.13099 0.00007 0.00000 0.01040 0.01040 3.14140 D35 -1.00321 0.00002 0.00000 0.00923 0.00923 -0.99398 D36 1.00213 0.00005 0.00000 0.00943 0.00944 1.01156 D37 -1.04530 0.00014 0.00000 0.00668 0.00667 -1.03862 D38 1.10369 0.00008 0.00000 0.00550 0.00550 1.10919 D39 3.10903 0.00012 0.00000 0.00571 0.00570 3.11473 D40 1.01908 -0.00012 0.00000 0.01116 0.01116 1.03024 D41 -3.11512 -0.00017 0.00000 0.00999 0.00999 -3.10513 D42 -1.10978 -0.00013 0.00000 0.01019 0.01019 -1.09959 D43 1.15042 0.00018 0.00000 -0.20469 -0.20469 0.94572 D44 -1.98626 -0.00003 0.00000 -0.22252 -0.22252 -2.20878 D45 -0.98103 0.00030 0.00000 -0.20481 -0.20480 -1.18583 D46 2.16547 0.00008 0.00000 -0.22263 -0.22263 1.94284 D47 -3.01529 0.00011 0.00000 -0.20377 -0.20377 3.06413 D48 0.13121 -0.00010 0.00000 -0.22159 -0.22160 -0.09038 D49 -2.76801 0.00005 0.00000 0.12015 0.12015 -2.64787 D50 0.40740 -0.00013 0.00000 0.11509 0.11509 0.52249 D51 1.41452 0.00017 0.00000 0.12067 0.12067 1.53518 D52 -1.69325 -0.00001 0.00000 0.11561 0.11561 -1.57765 D53 -0.68042 0.00006 0.00000 0.11764 0.11764 -0.56278 D54 2.49499 -0.00013 0.00000 0.11258 0.11259 2.60758 D55 2.11732 -0.00003 0.00000 0.01718 0.01718 2.13450 D56 -1.02596 -0.00006 0.00000 0.01654 0.01654 -1.00942 D57 -2.12000 0.00007 0.00000 0.01456 0.01456 -2.10545 D58 1.01989 0.00004 0.00000 0.01393 0.01393 1.03382 D59 -0.00230 0.00003 0.00000 0.01455 0.01455 0.01225 D60 3.13760 0.00000 0.00000 0.01392 0.01392 -3.13167 D61 -0.92347 -0.00006 0.00000 0.01184 0.01184 -0.91164 D62 2.24173 -0.00001 0.00000 0.01755 0.01755 2.25928 D63 1.18708 -0.00008 0.00000 0.01127 0.01126 1.19835 D64 -1.93090 -0.00003 0.00000 0.01698 0.01698 -1.91392 D65 -3.01295 -0.00013 0.00000 0.00976 0.00976 -3.00319 D66 0.15225 -0.00009 0.00000 0.01547 0.01547 0.16772 D67 0.00875 -0.00014 0.00000 0.01193 0.01193 0.02068 D68 3.11920 0.00004 0.00000 0.01641 0.01644 3.13564 D69 3.13456 -0.00022 0.00000 -0.01325 -0.01327 3.12129 D70 -0.03817 -0.00004 0.00000 -0.00877 -0.00876 -0.04693 D71 0.01115 -0.00026 0.00000 0.00061 0.00061 0.01176 D72 3.13078 -0.00030 0.00000 -0.00475 -0.00477 3.12601 D73 -3.13497 -0.00007 0.00000 0.01702 0.01705 -3.11792 D74 -0.01534 -0.00011 0.00000 0.01166 0.01167 -0.00366 D75 3.13495 0.00018 0.00000 0.00961 0.00959 -3.13864 D76 -0.02313 0.00025 0.00000 0.00574 0.00573 -0.01740 D77 0.02522 0.00002 0.00000 0.00469 0.00470 0.02992 D78 -3.13286 0.00010 0.00000 0.00083 0.00084 -3.13203 Item Value Threshold Converged? Maximum Force 0.001803 0.002500 YES RMS Force 0.000424 0.001667 YES Maximum Displacement 0.551485 0.010000 NO RMS Displacement 0.127975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.586801 0.000000 3 N 6.845494 9.521745 0.000000 4 N 2.517073 5.971170 4.342482 0.000000 5 N 7.056828 9.361983 2.289761 4.853742 0.000000 6 N 5.772693 8.007480 4.119666 4.234156 2.388151 7 C 3.299369 1.412246 8.454084 4.732573 8.256225 8 C 2.820771 2.338105 7.444289 3.765942 7.610085 9 C 3.942166 7.320720 2.976003 1.482217 3.794949 10 C 8.166823 9.929591 4.715065 6.439295 2.428315 11 C 4.048224 5.293433 4.421371 2.514210 4.931590 12 C 6.853738 8.978554 3.513817 4.983269 1.332483 13 C 6.150499 8.794350 1.362979 3.777985 1.343818 14 C 1.751425 3.719098 6.262757 2.296905 6.513623 15 C 2.569719 4.834617 4.914583 1.404000 5.320431 16 C 4.769141 7.696390 2.450902 2.496926 2.402073 17 C 1.688894 5.972886 5.418979 1.329449 5.793930 18 C 4.623977 7.327393 3.658797 2.930083 2.700824 19 H 5.171089 0.969561 10.209224 6.673180 9.874037 20 H 7.838209 10.428670 1.014210 5.344489 2.381117 21 H 6.638539 9.610208 1.009636 4.142487 3.193386 22 H 2.929351 2.089739 8.881354 4.872833 8.690221 23 H 3.587655 2.094910 8.103105 4.681340 7.633076 24 H 3.124716 2.533696 8.081482 4.308917 8.472872 25 H 3.739032 2.537474 7.235413 4.097384 7.401140 26 H 4.174862 8.041472 3.373524 2.073487 4.318253 27 H 4.526495 7.550432 2.672465 2.077204 4.046455 28 H 8.232430 9.493493 5.400745 6.694605 3.162299 29 H 8.458317 10.444635 5.384680 6.882536 3.149677 30 H 8.978533 10.722716 4.644731 7.067875 2.513099 31 H 4.635875 5.968224 3.706387 2.782408 3.932996 32 H 4.594009 6.006057 4.255801 2.893686 5.253056 33 H 4.418653 4.601625 5.357625 3.409882 5.682957 34 H 2.474861 6.953269 5.553640 2.121654 5.944053 35 H 3.770095 6.637719 4.590045 2.626034 3.796063 6 7 8 9 10 6 N 0.000000 7 C 6.806113 0.000000 8 C 6.541678 1.536416 0.000000 9 C 3.800861 6.109669 5.117137 0.000000 10 C 2.432612 8.867765 8.615493 5.722079 0.000000 11 C 4.788572 4.457360 3.263327 2.981298 6.477182 12 C 1.352217 7.847840 7.442381 4.218472 1.503691 13 C 2.759560 7.659193 6.838466 2.563866 3.666613 14 C 5.491021 2.558032 1.502552 3.710169 7.698550 15 C 4.667707 3.733892 2.603597 2.547391 6.759772 16 C 2.413515 6.478587 5.709538 1.514476 4.207627 17 C 4.808474 4.652607 3.923442 2.456695 7.165052 18 C 1.330300 6.060880 5.615973 2.556925 3.636950 19 H 8.359493 1.957496 3.204203 8.020241 10.231758 20 H 4.576414 9.380707 8.398190 3.967175 4.656318 21 H 4.752668 8.527782 7.419462 2.723111 5.611215 22 H 7.094029 1.103697 2.182388 6.313632 9.285467 23 H 6.043482 1.100548 2.172879 5.942774 8.012137 24 H 7.513605 2.148808 1.097156 5.674390 9.619571 25 H 6.540673 2.143017 1.092314 5.268320 8.411103 26 H 4.330139 6.781801 5.825064 1.096226 6.235530 27 H 4.538872 6.463702 5.282835 1.094595 6.199907 28 H 2.718964 8.522769 8.398566 6.177781 1.095923 29 H 2.723952 9.322667 9.170613 6.186573 1.096106 30 H 3.346626 9.699754 9.341956 6.195690 1.090524 31 H 3.943735 5.077508 4.093294 2.830377 5.440783 32 H 5.516001 5.263765 3.903472 3.094603 7.076658 33 H 5.401069 3.996169 2.868011 4.047391 6.984351 34 H 4.987708 5.610948 4.975185 2.716231 7.308013 35 H 2.054184 5.305455 5.012366 2.784860 4.485765 11 12 13 14 15 11 C 0.000000 12 C 5.196147 0.000000 13 C 4.066613 2.298222 0.000000 14 C 2.583874 6.407544 5.639145 0.000000 15 C 1.499007 5.395952 4.369737 1.371401 0.000000 16 C 3.362700 2.703999 1.418023 4.414218 3.244941 17 C 3.687119 5.754493 4.783756 2.460478 2.297639 18 C 3.866848 2.266916 2.373113 4.410347 3.530628 19 H 6.084561 9.377638 9.398050 4.476583 5.598751 20 H 5.320279 3.706147 1.997431 7.247228 5.897622 21 H 4.500149 4.333581 2.069400 6.175220 4.848662 22 H 5.125873 8.236129 8.052044 2.827593 4.130298 23 H 4.355606 7.099839 7.188418 2.813963 3.734173 24 H 3.909607 8.394842 7.600239 2.141256 3.248494 25 H 2.856214 7.297119 6.694320 2.128816 2.742602 26 H 4.006241 4.755222 3.101995 4.352614 3.377159 27 H 2.732400 4.723753 2.733452 4.006791 2.733360 28 H 6.472025 2.144618 4.312047 7.645001 6.812393 29 H 7.240756 2.140999 4.298188 8.197367 7.338722 30 H 6.938735 2.147186 3.855745 8.424170 7.383709 31 H 1.093833 4.201471 3.217942 3.335857 2.151948 32 H 1.096623 5.758587 4.245934 3.239000 2.155085 33 H 1.090399 5.833689 4.972111 2.730292 2.135477 34 H 4.621517 5.913135 4.943316 3.534590 3.320849 35 H 3.934140 3.248485 3.384659 3.802050 3.222026 16 17 18 19 20 16 C 0.000000 17 C 3.415912 0.000000 18 C 1.394282 3.528868 0.000000 19 H 8.291351 6.598423 7.784027 0.000000 20 H 3.303558 6.397951 4.362735 11.097945 0.000000 21 H 2.718601 5.145028 4.063174 10.347119 1.700028 22 H 6.770355 4.484609 6.294263 2.379976 9.832563 23 H 6.055407 4.702603 5.461056 2.335948 8.981098 24 H 6.470694 4.341670 6.507266 3.452725 9.054750 25 H 5.730403 4.563137 5.713866 3.418412 8.140790 26 H 2.188422 2.514575 3.114219 8.728535 4.281669 27 H 2.164053 3.198147 3.403091 8.326890 3.671675 28 H 4.693040 7.427588 3.964704 9.726954 5.418961 29 H 4.699133 7.440750 3.972270 10.693069 5.321854 30 H 4.707706 7.893955 4.412624 11.067524 4.360154 31 H 2.718002 4.034123 3.197039 6.668357 4.537283 32 H 3.736081 4.091421 4.544900 6.863969 5.137981 33 H 4.317463 4.431559 4.622687 5.392518 6.197296 34 H 3.631714 1.085047 3.747765 7.530818 6.479782 35 H 2.161272 2.878533 1.096048 7.048692 5.368195 21 22 23 24 25 21 H 0.000000 22 H 8.887053 0.000000 23 H 8.295246 1.778705 0.000000 24 H 7.943598 2.514661 3.064423 0.000000 25 H 7.291441 3.066436 2.496045 1.754171 0.000000 26 H 2.900243 6.833369 6.675695 6.281477 6.114642 27 H 2.258423 6.779607 6.384948 5.738374 5.280570 28 H 6.315483 9.002501 7.597626 9.444986 8.132102 29 H 6.202549 9.633346 8.447549 10.176344 9.072508 30 H 5.593297 10.171690 8.874472 10.320155 9.060551 31 H 4.001119 5.749586 4.752262 4.869090 3.666020 32 H 4.165865 5.897136 5.308642 4.308046 3.488323 33 H 5.508850 4.838627 3.914370 3.536457 2.146502 34 H 5.201780 5.320920 5.631044 5.342615 5.645804 35 H 4.852038 5.407393 4.728909 5.896399 5.284881 26 27 28 29 30 26 H 0.000000 27 H 1.761099 0.000000 28 H 6.811441 6.647908 0.000000 29 H 6.555333 6.791294 1.756542 0.000000 30 H 6.698327 6.526157 1.788284 1.787890 0.000000 31 H 3.925412 2.675847 5.447492 6.252969 5.864454 32 H 4.018715 2.469947 7.174207 7.872203 7.414703 33 H 5.066632 3.815670 6.817576 7.787290 7.459069 34 H 2.329788 3.558673 7.692542 7.454341 8.029158 35 H 3.246082 3.755773 4.677811 4.694767 5.361215 31 32 33 34 35 31 H 0.000000 32 H 1.775683 0.000000 33 H 1.768396 1.765082 0.000000 34 H 4.847399 4.941246 5.443578 0.000000 35 H 3.514832 4.718363 4.606036 3.137089 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.676191 -0.994089 -1.418261 2 8 0 5.217661 2.102115 0.816284 3 7 0 -3.525780 -1.621123 1.410726 4 7 0 0.478919 -1.371052 -0.249694 5 7 0 -3.982442 0.407416 0.451823 6 7 0 -2.529773 1.481197 -1.110232 7 6 0 4.180978 1.564620 0.022039 8 6 0 3.617344 0.397783 0.847499 9 6 0 -0.925365 -1.789624 -0.026648 10 6 0 -4.616647 2.559315 -0.477601 11 6 0 0.645180 -0.282537 2.010559 12 6 0 -3.655750 1.408189 -0.365023 13 6 0 -3.136970 -0.631724 0.557717 14 6 0 2.482983 -0.340730 0.195207 15 6 0 1.231188 -0.629485 0.675177 16 6 0 -1.907421 -0.643179 -0.148588 17 6 0 1.116605 -1.641323 -1.384482 18 6 0 -1.692739 0.455504 -0.979749 19 1 0 5.573508 2.892476 0.381829 20 1 0 -4.505330 -1.571270 1.668831 21 1 0 -3.171277 -2.560689 1.306271 22 1 0 4.556975 1.202464 -0.950389 23 1 0 3.385724 2.297830 -0.180887 24 1 0 4.438845 -0.295989 1.065598 25 1 0 3.282941 0.794252 1.808819 26 1 0 -1.119396 -2.596321 -0.743101 27 1 0 -0.961601 -2.233915 0.973068 28 1 0 -4.116631 3.496908 -0.209366 29 1 0 -4.947255 2.668762 -1.516912 30 1 0 -5.481211 2.404733 0.168831 31 1 0 -0.332652 0.195477 1.901849 32 1 0 0.525003 -1.174599 2.636948 33 1 0 1.302624 0.407041 2.540860 34 1 0 0.658303 -2.197927 -2.195333 35 1 0 -0.771700 0.523356 -1.570006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6657979 0.1854503 0.1713919 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.5602253750 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70448949 A.U. after 13 cycles Convg = 0.4361D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005855440 RMS 0.000879586 Step number 14 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.62D+00 RLast= 7.07D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00099 0.00235 0.00718 0.00922 0.01115 Eigenvalues --- 0.01179 0.01204 0.01455 0.01479 0.01600 Eigenvalues --- 0.01743 0.01803 0.01951 0.02039 0.02053 Eigenvalues --- 0.02177 0.02215 0.02278 0.02789 0.03464 Eigenvalues --- 0.03778 0.03986 0.05171 0.05447 0.05546 Eigenvalues --- 0.05688 0.06429 0.06799 0.07294 0.07465 Eigenvalues --- 0.07519 0.07784 0.09773 0.10306 0.11145 Eigenvalues --- 0.13172 0.13339 0.13481 0.15865 0.15949 Eigenvalues --- 0.15999 0.16001 0.16011 0.16030 0.16044 Eigenvalues --- 0.16086 0.16325 0.16407 0.17147 0.22227 Eigenvalues --- 0.22437 0.22751 0.23421 0.24148 0.24852 Eigenvalues --- 0.24995 0.24998 0.25050 0.25052 0.25157 Eigenvalues --- 0.25543 0.26484 0.28160 0.28675 0.31402 Eigenvalues --- 0.32610 0.33885 0.34046 0.34285 0.34479 Eigenvalues --- 0.34506 0.34535 0.34576 0.34674 0.34707 Eigenvalues --- 0.34710 0.34719 0.34727 0.34801 0.35033 Eigenvalues --- 0.35421 0.36562 0.40195 0.40985 0.41969 Eigenvalues --- 0.42253 0.43415 0.44080 0.49817 0.51118 Eigenvalues --- 0.51367 0.51918 0.52678 0.53348 0.55008 Eigenvalues --- 0.60260 0.61143 0.76966 1.147831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.048 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05206869 RMS(Int)= 0.00173592 Iteration 2 RMS(Cart)= 0.00221304 RMS(Int)= 0.00077906 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00077905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30971 0.00060 0.00000 0.00014 0.00014 3.30985 R2 3.19155 0.00171 0.00000 0.00208 0.00208 3.19362 R3 2.66876 -0.00153 0.00000 -0.00118 -0.00118 2.66757 R4 1.83220 0.00016 0.00000 0.00007 0.00007 1.83228 R5 2.57566 0.00586 0.00000 -0.00160 -0.00160 2.57406 R6 1.91658 -0.00024 0.00000 -0.00210 -0.00210 1.91448 R7 1.90794 0.00012 0.00000 -0.00181 -0.00181 1.90613 R8 2.80098 0.00263 0.00000 0.00112 0.00112 2.80211 R9 2.65318 -0.00095 0.00000 -0.00164 -0.00164 2.65153 R10 2.51229 -0.00110 0.00000 -0.00092 -0.00093 2.51137 R11 2.51803 0.00191 0.00000 0.00149 0.00148 2.51951 R12 2.53945 -0.00031 0.00000 -0.00076 -0.00076 2.53869 R13 2.55532 -0.00158 0.00000 -0.00199 -0.00199 2.55333 R14 2.51390 -0.00017 0.00000 0.00027 0.00027 2.51417 R15 2.90341 0.00017 0.00000 0.00124 0.00124 2.90465 R16 2.08568 0.00015 0.00000 -0.00041 -0.00041 2.08528 R17 2.07973 0.00031 0.00000 0.00054 0.00054 2.08027 R18 2.83941 -0.00156 0.00000 -0.00187 -0.00187 2.83754 R19 2.07332 0.00001 0.00000 -0.00081 -0.00081 2.07251 R20 2.06417 0.00079 0.00000 0.00072 0.00072 2.06489 R21 2.86195 -0.00183 0.00000 -0.00234 -0.00234 2.85961 R22 2.07157 -0.00007 0.00000 0.00035 0.00035 2.07192 R23 2.06849 -0.00000 0.00000 0.00063 0.00063 2.06911 R24 2.84156 -0.00142 0.00000 -0.00178 -0.00178 2.83979 R25 2.07099 -0.00028 0.00000 -0.00019 -0.00019 2.07080 R26 2.07134 -0.00025 0.00000 -0.00036 -0.00036 2.07098 R27 2.06079 0.00001 0.00000 0.00014 0.00014 2.06093 R28 2.83271 -0.00070 0.00000 -0.00090 -0.00090 2.83181 R29 2.06704 -0.00004 0.00000 0.00030 0.00030 2.06734 R30 2.07232 0.00002 0.00000 0.00015 0.00015 2.07246 R31 2.06056 0.00015 0.00000 0.00007 0.00007 2.06062 R32 2.67967 -0.00084 0.00000 0.00082 0.00083 2.68050 R33 2.59157 -0.00070 0.00000 -0.00025 -0.00025 2.59133 R34 2.63481 0.00023 0.00000 -0.00048 -0.00048 2.63433 R35 2.05044 -0.00235 0.00000 -0.00220 -0.00220 2.04824 R36 2.07123 -0.00317 0.00000 -0.00362 -0.00362 2.06761 A1 1.59347 -0.00151 0.00000 -0.00149 -0.00149 1.59198 A2 1.90462 -0.00011 0.00000 -0.00029 -0.00029 1.90433 A3 1.98134 0.00240 0.00000 0.03974 0.03415 2.01549 A4 2.10670 -0.00144 0.00000 0.03568 0.03019 2.13689 A5 1.99456 0.00008 0.00000 0.04054 0.03431 2.02887 A6 2.16236 -0.00044 0.00000 -0.00027 -0.00027 2.16209 A7 2.12407 0.00048 0.00000 0.00008 0.00008 2.12415 A8 1.99617 -0.00004 0.00000 0.00017 0.00017 1.99634 A9 2.06556 0.00053 0.00000 0.00031 0.00032 2.06588 A10 2.01335 0.00165 0.00000 0.00265 0.00265 2.01600 A11 1.82987 0.00136 0.00000 0.00241 0.00241 1.83228 A12 1.95015 -0.00027 0.00000 0.00198 0.00198 1.95213 A13 1.96121 -0.00029 0.00000 0.00035 0.00035 1.96156 A14 1.92745 -0.00076 0.00000 -0.00312 -0.00312 1.92433 A15 1.91765 -0.00026 0.00000 -0.00167 -0.00167 1.91598 A16 1.87792 0.00020 0.00000 -0.00009 -0.00010 1.87782 A17 2.00093 -0.00087 0.00000 -0.00456 -0.00456 1.99637 A18 1.88846 0.00024 0.00000 0.00200 0.00200 1.89046 A19 1.88545 0.00013 0.00000 0.00039 0.00039 1.88584 A20 1.91854 0.00029 0.00000 0.00262 0.00262 1.92116 A21 1.90640 0.00038 0.00000 0.00094 0.00094 1.90733 A22 1.85854 -0.00013 0.00000 -0.00123 -0.00123 1.85732 A23 1.96976 -0.00003 0.00000 0.00054 0.00054 1.97030 A24 1.85163 -0.00009 0.00000 -0.00012 -0.00012 1.85151 A25 1.85816 0.00012 0.00000 -0.00036 -0.00036 1.85780 A26 1.97106 0.00001 0.00000 -0.00075 -0.00075 1.97031 A27 1.93835 -0.00005 0.00000 0.00186 0.00186 1.94021 A28 1.86749 0.00004 0.00000 -0.00134 -0.00134 1.86615 A29 1.92309 -0.00041 0.00000 -0.00064 -0.00064 1.92245 A30 1.91790 -0.00010 0.00000 0.00037 0.00037 1.91827 A31 1.93235 0.00016 0.00000 0.00036 0.00036 1.93271 A32 1.85904 0.00045 0.00000 0.00161 0.00161 1.86064 A33 1.91548 0.00002 0.00000 -0.00102 -0.00102 1.91446 A34 1.91462 -0.00011 0.00000 -0.00065 -0.00065 1.91397 A35 1.94130 -0.00004 0.00000 -0.00053 -0.00053 1.94076 A36 1.94272 -0.00011 0.00000 0.00048 0.00048 1.94320 A37 1.92188 0.00033 0.00000 0.00059 0.00059 1.92247 A38 1.89051 0.00007 0.00000 0.00030 0.00030 1.89081 A39 1.88700 -0.00008 0.00000 -0.00119 -0.00119 1.88582 A40 1.87834 -0.00018 0.00000 0.00032 0.00032 1.87866 A41 2.19265 -0.00153 0.00000 -0.00178 -0.00178 2.19087 A42 2.05351 0.00086 0.00000 0.00068 0.00068 2.05419 A43 2.03702 0.00068 0.00000 0.00109 0.00109 2.03812 A44 2.01658 0.00120 0.00000 0.00173 0.00169 2.01828 A45 2.15701 -0.00104 0.00000 -0.00163 -0.00166 2.15535 A46 2.10893 -0.00017 0.00000 0.00036 0.00035 2.10927 A47 2.09439 0.00100 0.00000 0.00201 0.00200 2.09639 A48 1.92257 0.00086 0.00000 0.00091 0.00090 1.92347 A49 2.26616 -0.00186 0.00000 -0.00283 -0.00284 2.26332 A50 2.09396 0.00122 0.00000 0.00250 0.00250 2.09646 A51 1.94952 -0.00003 0.00000 -0.00005 -0.00005 1.94948 A52 2.23939 -0.00119 0.00000 -0.00237 -0.00237 2.23702 A53 2.12736 -0.00163 0.00000 -0.00450 -0.00450 2.12286 A54 2.14678 0.00117 0.00000 0.00438 0.00438 2.15115 A55 2.00873 0.00046 0.00000 0.00007 0.00008 2.00880 A56 1.96286 0.00074 0.00000 0.00054 0.00054 1.96340 A57 2.17935 -0.00084 0.00000 -0.00203 -0.00203 2.17732 A58 2.14071 0.00012 0.00000 0.00158 0.00158 2.14230 A59 2.17627 -0.00094 0.00000 -0.00152 -0.00152 2.17475 A60 2.01328 0.00022 0.00000 -0.00016 -0.00016 2.01312 A61 2.09347 0.00072 0.00000 0.00170 0.00170 2.09517 D1 3.11499 0.00031 0.00000 0.01020 0.01022 3.12521 D2 -0.01604 0.00063 0.00000 0.00304 0.00304 -0.01300 D3 0.01655 -0.00068 0.00000 -0.00436 -0.00435 0.01220 D4 3.13423 -0.00009 0.00000 0.00009 0.00009 3.13432 D5 -3.06418 -0.00027 0.00000 -0.02757 -0.02756 -3.09175 D6 1.13096 -0.00003 0.00000 -0.02634 -0.02635 1.10461 D7 -0.98202 0.00011 0.00000 -0.02790 -0.02790 -1.00992 D8 0.26833 -0.00225 0.00000 -0.08727 -0.08851 0.17982 D9 -2.91226 -0.00230 0.00000 -0.07394 -0.07518 -2.98744 D10 2.73392 -0.00060 0.00000 0.09817 0.09941 2.83332 D11 -0.44667 -0.00065 0.00000 0.11150 0.11274 -0.33394 D12 1.28453 0.00022 0.00000 0.02138 0.02138 1.30591 D13 -2.83140 0.00015 0.00000 0.02070 0.02070 -2.81069 D14 -0.84631 0.00021 0.00000 0.01897 0.01897 -0.82734 D15 -1.81831 0.00024 0.00000 0.02210 0.02210 -1.79621 D16 0.34895 0.00017 0.00000 0.02142 0.02142 0.37037 D17 2.33404 0.00023 0.00000 0.01969 0.01969 2.35373 D18 0.06135 0.00002 0.00000 -0.00485 -0.00485 0.05650 D19 -3.10500 -0.00007 0.00000 -0.00155 -0.00155 -3.10655 D20 -3.11644 0.00002 0.00000 -0.00552 -0.00552 -3.12196 D21 0.00039 -0.00007 0.00000 -0.00222 -0.00222 -0.00182 D22 3.09327 0.00053 0.00000 0.00394 0.00394 3.09722 D23 -0.02502 -0.00002 0.00000 -0.00034 -0.00034 -0.02536 D24 -0.01300 0.00056 0.00000 0.00460 0.00460 -0.00840 D25 -3.13130 -0.00000 0.00000 0.00032 0.00032 -3.13098 D26 -0.00338 0.00019 0.00000 0.00149 0.00150 -0.00188 D27 3.13566 0.00011 0.00000 0.00136 0.00136 3.13702 D28 3.13902 -0.00015 0.00000 0.01007 0.01009 -3.13408 D29 0.03527 -0.00008 0.00000 -0.00281 -0.00282 0.03245 D30 -0.01396 -0.00020 0.00000 -0.00005 -0.00005 -0.01401 D31 3.13017 -0.00012 0.00000 0.00009 0.00009 3.13025 D32 -0.00103 0.00012 0.00000 -0.00005 -0.00005 -0.00108 D33 -3.12311 -0.00003 0.00000 -0.00124 -0.00124 -3.12435 D34 3.14140 0.00012 0.00000 -0.00322 -0.00321 3.13818 D35 -0.99398 0.00007 0.00000 -0.00144 -0.00144 -0.99542 D36 1.01156 0.00011 0.00000 -0.00166 -0.00166 1.00991 D37 -1.03862 0.00019 0.00000 -0.00109 -0.00109 -1.03971 D38 1.10919 0.00014 0.00000 0.00068 0.00068 1.10987 D39 3.11473 0.00018 0.00000 0.00047 0.00047 3.11520 D40 1.03024 -0.00019 0.00000 -0.00415 -0.00415 1.02609 D41 -3.10513 -0.00024 0.00000 -0.00238 -0.00238 -3.10751 D42 -1.09959 -0.00020 0.00000 -0.00259 -0.00259 -1.10218 D43 0.94572 0.00036 0.00000 0.08469 0.08469 1.03042 D44 -2.20878 0.00000 0.00000 0.09349 0.09348 -2.11530 D45 -1.18583 0.00045 0.00000 0.08332 0.08333 -1.10251 D46 1.94284 0.00009 0.00000 0.09212 0.09212 2.03496 D47 3.06413 0.00022 0.00000 0.08277 0.08277 -3.13629 D48 -0.09038 -0.00014 0.00000 0.09156 0.09156 0.00117 D49 -2.64787 0.00012 0.00000 -0.04531 -0.04531 -2.69318 D50 0.52249 -0.00016 0.00000 -0.04329 -0.04329 0.47919 D51 1.53518 0.00025 0.00000 -0.04500 -0.04500 1.49018 D52 -1.57765 -0.00003 0.00000 -0.04299 -0.04299 -1.62063 D53 -0.56278 0.00023 0.00000 -0.04409 -0.04409 -0.60687 D54 2.60758 -0.00005 0.00000 -0.04207 -0.04207 2.56550 D55 2.13450 -0.00008 0.00000 -0.00810 -0.00809 2.12641 D56 -1.00942 -0.00016 0.00000 -0.00822 -0.00822 -1.01764 D57 -2.10545 0.00016 0.00000 -0.00629 -0.00629 -2.11174 D58 1.03382 0.00008 0.00000 -0.00642 -0.00642 1.02740 D59 0.01225 0.00006 0.00000 -0.00663 -0.00663 0.00563 D60 -3.13167 -0.00002 0.00000 -0.00675 -0.00675 -3.13842 D61 -0.91164 -0.00010 0.00000 0.00064 0.00064 -0.91099 D62 2.25928 -0.00002 0.00000 -0.00332 -0.00332 2.25596 D63 1.19835 -0.00010 0.00000 0.00099 0.00099 1.19934 D64 -1.91392 -0.00002 0.00000 -0.00298 -0.00297 -1.91690 D65 -3.00319 -0.00019 0.00000 0.00208 0.00208 -3.00111 D66 0.16772 -0.00011 0.00000 -0.00188 -0.00188 0.16584 D67 0.02068 -0.00027 0.00000 -0.00962 -0.00961 0.01107 D68 3.13564 0.00001 0.00000 -0.01141 -0.01140 3.12424 D69 3.12129 -0.00029 0.00000 0.00442 0.00441 3.12571 D70 -0.04693 -0.00001 0.00000 0.00263 0.00263 -0.04430 D71 0.01176 -0.00042 0.00000 -0.00107 -0.00107 0.01069 D72 3.12601 -0.00047 0.00000 0.00267 0.00266 3.12868 D73 -3.11792 -0.00009 0.00000 -0.00919 -0.00918 -3.12710 D74 -0.00366 -0.00015 0.00000 -0.00545 -0.00545 -0.00911 D75 -3.13864 0.00023 0.00000 -0.00316 -0.00316 3.14138 D76 -0.01740 0.00038 0.00000 -0.00195 -0.00195 -0.01935 D77 0.02992 0.00000 0.00000 -0.00120 -0.00119 0.02872 D78 -3.13203 0.00015 0.00000 0.00002 0.00002 -3.13201 Item Value Threshold Converged? Maximum Force 0.005855 0.002500 NO RMS Force 0.000880 0.001667 YES Maximum Displacement 0.234884 0.010000 NO RMS Displacement 0.052295 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.612873 0.000000 3 N 6.854224 9.532043 0.000000 4 N 2.518089 5.956147 4.353092 0.000000 5 N 7.063193 9.341270 2.289927 4.861729 0.000000 6 N 5.767236 7.938587 4.117307 4.231644 2.386817 7 C 3.341051 1.411619 8.437734 4.710024 8.210088 8 C 2.821611 2.340315 7.495648 3.763433 7.648185 9 C 3.943877 7.295410 2.967675 1.482812 3.791786 10 C 8.169745 9.884245 4.715658 6.443928 2.428651 11 C 4.047957 5.243460 4.503602 2.514857 4.993586 12 C 6.856085 8.934972 3.514445 4.987949 1.333269 13 C 6.155459 8.776798 1.362132 3.785387 1.343418 14 C 1.751499 3.717490 6.302066 2.296039 6.544829 15 C 2.570472 4.811380 4.959352 1.403131 5.355508 16 C 4.766795 7.657658 2.449454 2.496835 2.402347 17 C 1.689993 5.977643 5.407454 1.328958 5.782686 18 C 4.614141 7.258499 3.657465 2.923408 2.701393 19 H 5.203748 0.969601 10.196187 6.651538 9.824644 20 H 7.852640 10.423138 1.013100 5.358924 2.405090 21 H 6.625918 9.576170 1.008680 4.131660 3.213865 22 H 2.972007 2.090395 8.848500 4.849466 8.607544 23 H 3.654045 2.094826 8.033319 4.637621 7.543086 24 H 3.089908 2.538854 8.176284 4.324322 8.538676 25 H 3.741462 2.540043 7.305062 4.092941 7.481294 26 H 4.178020 8.028438 3.327698 2.074043 4.300467 27 H 4.529577 7.518567 2.687776 2.077689 4.050482 28 H 8.252681 9.453606 5.399263 6.705694 3.159526 29 H 8.439817 10.372547 5.385981 6.876878 3.152182 30 H 8.986608 10.697620 4.646352 7.076632 2.513720 31 H 4.635163 5.900332 3.796834 2.783213 4.004117 32 H 4.595935 5.970026 4.342534 2.895696 5.312055 33 H 4.417013 4.538898 5.450380 3.410086 5.756032 34 H 2.473685 6.960363 5.518214 2.121126 5.913608 35 H 3.751840 6.544750 4.587647 2.612214 3.794675 6 7 8 9 10 6 N 0.000000 7 C 6.720460 0.000000 8 C 6.537163 1.537073 0.000000 9 C 3.801133 6.073995 5.114486 0.000000 10 C 2.431732 8.799000 8.643198 5.720856 0.000000 11 C 4.798784 4.388982 3.256206 2.983209 6.521921 12 C 1.351162 7.782120 7.464800 4.218171 1.502751 13 C 2.757930 7.618932 6.870026 2.559946 3.666391 14 C 5.491678 2.554009 1.501560 3.709890 7.722295 15 C 4.671396 3.697906 2.600843 2.546977 6.785673 16 C 2.412449 6.423282 5.713752 1.513241 4.207622 17 C 4.796773 4.659073 3.922442 2.456855 7.152947 18 C 1.330441 5.977326 5.598809 2.558628 3.637188 19 H 8.263779 1.956778 3.206706 7.984096 10.151910 20 H 4.601401 9.352597 8.437940 3.970332 4.681995 21 H 4.770417 8.477710 7.417166 2.708779 5.635189 22 H 6.960168 1.103481 2.180531 6.277763 9.160337 23 H 5.935562 1.100833 2.172445 5.874308 7.912279 24 H 7.515199 2.150558 1.096728 5.699754 9.660747 25 H 6.587723 2.144160 1.092695 5.263255 8.500628 26 H 4.341416 6.763689 5.821564 1.096411 6.231831 27 H 4.533261 6.420654 5.275303 1.094926 6.198831 28 H 2.721059 8.460595 8.436164 6.177027 1.095822 29 H 2.721193 9.230723 9.173202 6.185485 1.095916 30 H 3.345750 9.646781 9.387575 6.193949 1.090598 31 H 3.956142 4.989502 4.083573 2.833918 5.489259 32 H 5.525390 5.212462 3.900066 3.096349 7.118165 33 H 5.413046 3.913991 2.858741 4.049243 7.040506 34 H 4.971362 5.621334 4.972944 2.717266 7.280227 35 H 2.052652 5.202539 4.964727 2.789879 4.483436 11 12 13 14 15 11 C 0.000000 12 C 5.237607 0.000000 13 C 4.123925 2.298771 0.000000 14 C 2.581842 6.428040 5.665612 0.000000 15 C 1.498531 5.419695 4.401351 1.371271 0.000000 16 C 3.383604 2.704935 1.418460 4.420079 3.254689 17 C 3.686814 5.743397 4.773313 2.459517 2.296617 18 C 3.862847 2.268038 2.373330 4.399995 3.523219 19 H 6.020550 9.303919 9.356604 4.473766 5.567911 20 H 5.378955 3.733054 2.017189 7.280347 5.933094 21 H 4.514525 4.356123 2.084864 6.170950 4.847226 22 H 5.065515 8.123747 7.987680 2.820393 4.095721 23 H 4.231169 7.000350 7.102888 2.805979 3.667676 24 H 3.957606 8.433476 7.663891 2.141960 3.275706 25 H 2.843554 7.371536 6.753354 2.128913 2.738023 26 H 4.004029 4.752735 3.079642 4.351019 3.374384 27 H 2.722896 4.723875 2.740604 4.002561 2.726545 28 H 6.510661 2.143256 4.308977 7.679149 6.842417 29 H 7.272018 2.140301 4.300006 8.199961 7.349087 30 H 7.002496 2.146673 3.855943 8.460261 7.421426 31 H 1.093992 4.248546 3.284982 3.333221 2.151271 32 H 1.096701 5.796845 4.302047 3.238538 2.155064 33 H 1.090434 5.883351 5.035743 2.727728 2.135512 34 H 4.621319 5.888124 4.915850 3.532272 3.319138 35 H 3.898573 3.247096 3.383699 3.766652 3.189739 16 17 18 19 20 16 C 0.000000 17 C 3.405637 0.000000 18 C 1.394027 3.516983 0.000000 19 H 8.233857 6.602533 7.694654 0.000000 20 H 3.321722 6.398432 4.386240 11.069094 0.000000 21 H 2.726745 5.126851 4.076690 10.296864 1.716862 22 H 6.694672 4.489627 6.175470 2.371336 9.791241 23 H 5.965202 4.710326 5.355183 2.344940 8.899352 24 H 6.498409 4.335189 6.499222 3.452222 9.138152 25 H 5.757044 4.561286 5.734809 3.428417 8.194962 26 H 2.186945 2.518462 3.131884 8.709448 4.261427 27 H 2.164545 3.203456 3.397461 8.283269 3.680457 28 H 4.692329 7.429541 3.966356 9.651540 5.430206 29 H 4.699225 7.414590 3.970986 10.585964 5.361895 30 H 4.708266 7.882469 4.413275 11.006924 4.382558 31 H 2.743766 4.032938 3.194834 6.580538 4.604205 32 H 3.756170 4.094078 4.542505 6.815390 5.194097 33 H 4.339213 4.430325 4.617506 5.315177 6.265358 34 H 3.614950 1.083882 3.737111 7.538438 6.465211 35 H 2.160498 2.870278 1.094133 6.939857 5.389560 21 22 23 24 25 21 H 0.000000 22 H 8.837606 0.000000 23 H 8.197077 1.778694 0.000000 24 H 7.984327 2.514269 3.065030 0.000000 25 H 7.286407 3.065705 2.496886 1.753328 0.000000 26 H 2.866765 6.819523 6.634950 6.296788 6.103165 27 H 2.247355 6.749059 6.295079 5.776601 5.255036 28 H 6.325775 8.882448 7.504453 9.494304 8.234367 29 H 6.239902 9.478889 8.334980 10.184623 9.140207 30 H 5.617289 10.064100 8.783500 10.386311 9.167166 31 H 4.025543 5.659115 4.603749 4.907759 3.669369 32 H 4.177824 5.865499 5.197331 4.372322 3.454886 33 H 5.527239 4.766600 3.771898 3.587214 2.136445 34 H 5.178448 5.330320 5.646964 5.330696 5.642968 35 H 4.862109 5.268384 4.618283 5.848112 5.274529 26 27 28 29 30 26 H 0.000000 27 H 1.760641 0.000000 28 H 6.812587 6.639222 0.000000 29 H 6.556055 6.793743 1.757363 0.000000 30 H 6.685944 6.528581 1.787622 1.787384 0.000000 31 H 3.928326 2.665096 5.484185 6.290473 5.932647 32 H 4.012219 2.462500 7.205977 7.904541 7.474935 33 H 5.064671 3.806355 6.868625 7.825427 7.539398 34 H 2.338416 3.568463 7.681531 7.414831 7.996599 35 H 3.280492 3.747570 4.678324 4.689793 5.359353 31 32 33 34 35 31 H 0.000000 32 H 1.776070 0.000000 33 H 1.767792 1.765379 0.000000 34 H 4.846740 4.944416 5.442100 0.000000 35 H 3.480305 4.689854 4.563669 3.144898 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.670173 -1.017515 -1.434752 2 8 0 5.177317 2.139967 0.806484 3 7 0 -3.553962 -1.642959 1.366918 4 7 0 0.483454 -1.374548 -0.238274 5 7 0 -3.992884 0.400453 0.431193 6 7 0 -2.507145 1.498541 -1.079991 7 6 0 4.118517 1.607645 0.039513 8 6 0 3.645363 0.370782 0.819826 9 6 0 -0.921673 -1.781840 0.003516 10 6 0 -4.612731 2.561278 -0.488030 11 6 0 0.690910 -0.287637 2.020064 12 6 0 -3.650640 1.413421 -0.365281 13 6 0 -3.145109 -0.635266 0.546676 14 6 0 2.502272 -0.364776 0.181878 15 6 0 1.254288 -0.642588 0.677600 16 6 0 -1.898555 -0.633918 -0.130176 17 6 0 1.102326 -1.646170 -1.382542 18 6 0 -1.667901 0.475423 -0.942256 19 1 0 5.493621 2.955448 0.388074 20 1 0 -4.516954 -1.589007 1.676928 21 1 0 -3.146459 -2.565125 1.335536 22 1 0 4.449831 1.317378 -0.972241 23 1 0 3.284965 2.317628 -0.074277 24 1 0 4.500965 -0.302950 0.949599 25 1 0 3.352208 0.694143 1.821564 26 1 0 -1.125888 -2.599501 -0.697799 27 1 0 -0.951146 -2.210802 1.010485 28 1 0 -4.125543 3.495868 -0.188007 29 1 0 -4.912797 2.686416 -1.534611 30 1 0 -5.495856 2.392612 0.129259 31 1 0 -0.282586 0.202076 1.923603 32 1 0 0.568656 -1.177403 2.649447 33 1 0 1.362687 0.395568 2.540633 34 1 0 0.629747 -2.195403 -2.188651 35 1 0 -0.735395 0.555029 -1.509022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6608548 0.1863530 0.1714854 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.4669231790 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70470916 A.U. after 12 cycles Convg = 0.9641D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002073930 RMS 0.000496458 Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 3.22D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00077 0.00236 0.00819 0.00920 0.01138 Eigenvalues --- 0.01183 0.01231 0.01451 0.01480 0.01633 Eigenvalues --- 0.01739 0.01800 0.01992 0.02040 0.02047 Eigenvalues --- 0.02189 0.02220 0.02286 0.02790 0.03435 Eigenvalues --- 0.03623 0.03995 0.05170 0.05330 0.05477 Eigenvalues --- 0.05627 0.06185 0.06619 0.07290 0.07462 Eigenvalues --- 0.07521 0.07747 0.09728 0.10316 0.11147 Eigenvalues --- 0.13144 0.13340 0.13487 0.15872 0.15983 Eigenvalues --- 0.15997 0.16006 0.16027 0.16032 0.16058 Eigenvalues --- 0.16124 0.16281 0.16396 0.16526 0.22172 Eigenvalues --- 0.22428 0.22752 0.23226 0.24141 0.24398 Eigenvalues --- 0.24867 0.24998 0.25023 0.25056 0.25149 Eigenvalues --- 0.25236 0.25607 0.27825 0.28637 0.31405 Eigenvalues --- 0.32531 0.33844 0.34006 0.34274 0.34464 Eigenvalues --- 0.34509 0.34530 0.34574 0.34662 0.34687 Eigenvalues --- 0.34707 0.34712 0.34722 0.34786 0.35017 Eigenvalues --- 0.35412 0.36549 0.39280 0.40992 0.41957 Eigenvalues --- 0.42172 0.43439 0.44079 0.49032 0.51165 Eigenvalues --- 0.51379 0.51602 0.52232 0.53338 0.54989 Eigenvalues --- 0.55240 0.61138 0.64201 0.886181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.421 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03715296 RMS(Int)= 0.00061539 Iteration 2 RMS(Cart)= 0.00085682 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30985 0.00045 0.00000 0.00064 0.00065 3.31050 R2 3.19362 0.00112 0.00000 0.00145 0.00145 3.19507 R3 2.66757 -0.00127 0.00000 -0.00138 -0.00138 2.66619 R4 1.83228 0.00013 0.00000 0.00007 0.00007 1.83235 R5 2.57406 0.00160 0.00000 0.00719 0.00719 2.58125 R6 1.91448 -0.00068 0.00000 0.00139 0.00139 1.91587 R7 1.90613 -0.00073 0.00000 0.00187 0.00187 1.90800 R8 2.80211 0.00207 0.00000 0.00362 0.00362 2.80573 R9 2.65153 -0.00050 0.00000 -0.00025 -0.00025 2.65128 R10 2.51137 -0.00083 0.00000 -0.00079 -0.00079 2.51058 R11 2.51951 0.00115 0.00000 0.00112 0.00112 2.52063 R12 2.53869 -0.00012 0.00000 -0.00089 -0.00089 2.53781 R13 2.55333 -0.00102 0.00000 -0.00037 -0.00037 2.55295 R14 2.51417 -0.00005 0.00000 -0.00047 -0.00047 2.51370 R15 2.90465 0.00022 0.00000 -0.00071 -0.00071 2.90394 R16 2.08528 0.00017 0.00000 0.00059 0.00059 2.08586 R17 2.08027 0.00022 0.00000 0.00017 0.00017 2.08045 R18 2.83754 -0.00108 0.00000 -0.00014 -0.00014 2.83740 R19 2.07251 0.00008 0.00000 0.00033 0.00033 2.07285 R20 2.06489 0.00050 0.00000 0.00101 0.00101 2.06591 R21 2.85961 -0.00130 0.00000 -0.00140 -0.00140 2.85821 R22 2.07192 -0.00004 0.00000 -0.00046 -0.00046 2.07145 R23 2.06911 -0.00009 0.00000 -0.00066 -0.00066 2.06845 R24 2.83979 -0.00093 0.00000 -0.00078 -0.00078 2.83900 R25 2.07080 -0.00018 0.00000 -0.00018 -0.00018 2.07063 R26 2.07098 -0.00017 0.00000 -0.00009 -0.00009 2.07089 R27 2.06093 -0.00002 0.00000 -0.00001 -0.00001 2.06092 R28 2.83181 -0.00042 0.00000 -0.00027 -0.00027 2.83154 R29 2.06734 -0.00001 0.00000 -0.00016 -0.00016 2.06718 R30 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R31 2.06062 0.00004 0.00000 0.00032 0.00032 2.06095 R32 2.68050 -0.00020 0.00000 -0.00138 -0.00138 2.67912 R33 2.59133 -0.00030 0.00000 -0.00039 -0.00038 2.59094 R34 2.63433 0.00005 0.00000 0.00027 0.00027 2.63460 R35 2.04824 -0.00151 0.00000 -0.00088 -0.00088 2.04736 R36 2.06761 -0.00202 0.00000 -0.00101 -0.00101 2.06660 A1 1.59198 -0.00093 0.00000 -0.00090 -0.00090 1.59108 A2 1.90433 -0.00008 0.00000 0.00050 0.00050 1.90483 A3 2.01549 0.00065 0.00000 -0.00069 -0.00089 2.01460 A4 2.13689 -0.00097 0.00000 -0.00979 -0.00998 2.12691 A5 2.02887 0.00010 0.00000 -0.00515 -0.00537 2.02350 A6 2.16209 -0.00040 0.00000 -0.00051 -0.00051 2.16158 A7 2.12415 0.00037 0.00000 0.00083 0.00083 2.12498 A8 1.99634 0.00003 0.00000 -0.00026 -0.00026 1.99608 A9 2.06588 0.00023 0.00000 0.00010 0.00010 2.06599 A10 2.01600 0.00109 0.00000 0.00137 0.00137 2.01738 A11 1.83228 0.00097 0.00000 0.00139 0.00139 1.83367 A12 1.95213 -0.00021 0.00000 -0.00131 -0.00131 1.95082 A13 1.96156 -0.00022 0.00000 0.00008 0.00008 1.96164 A14 1.92433 -0.00048 0.00000 0.00023 0.00023 1.92456 A15 1.91598 -0.00017 0.00000 0.00050 0.00050 1.91649 A16 1.87782 0.00010 0.00000 -0.00081 -0.00081 1.87701 A17 1.99637 -0.00064 0.00000 0.00147 0.00147 1.99784 A18 1.89046 0.00006 0.00000 -0.00190 -0.00190 1.88856 A19 1.88584 0.00015 0.00000 -0.00028 -0.00028 1.88556 A20 1.92116 0.00026 0.00000 -0.00006 -0.00006 1.92111 A21 1.90733 0.00027 0.00000 -0.00001 -0.00001 1.90732 A22 1.85732 -0.00007 0.00000 0.00072 0.00072 1.85804 A23 1.97030 -0.00019 0.00000 -0.00131 -0.00131 1.96900 A24 1.85151 -0.00007 0.00000 -0.00046 -0.00046 1.85104 A25 1.85780 0.00011 0.00000 0.00003 0.00003 1.85783 A26 1.97031 0.00015 0.00000 0.00066 0.00066 1.97098 A27 1.94021 -0.00003 0.00000 -0.00025 -0.00025 1.93996 A28 1.86615 0.00004 0.00000 0.00143 0.00143 1.86758 A29 1.92245 -0.00030 0.00000 -0.00025 -0.00025 1.92220 A30 1.91827 -0.00010 0.00000 -0.00014 -0.00014 1.91813 A31 1.93271 0.00010 0.00000 -0.00015 -0.00015 1.93256 A32 1.86064 0.00031 0.00000 0.00066 0.00066 1.86130 A33 1.91446 0.00004 0.00000 0.00021 0.00021 1.91468 A34 1.91397 -0.00004 0.00000 -0.00029 -0.00030 1.91367 A35 1.94076 -0.00006 0.00000 0.00115 0.00115 1.94191 A36 1.94320 -0.00009 0.00000 -0.00035 -0.00035 1.94285 A37 1.92247 0.00029 0.00000 -0.00004 -0.00004 1.92243 A38 1.89081 0.00007 0.00000 -0.00030 -0.00030 1.89051 A39 1.88582 -0.00003 0.00000 0.00058 0.00058 1.88640 A40 1.87866 -0.00018 0.00000 -0.00109 -0.00109 1.87758 A41 2.19087 -0.00091 0.00000 -0.00120 -0.00120 2.18967 A42 2.05419 0.00050 0.00000 0.00052 0.00052 2.05471 A43 2.03812 0.00040 0.00000 0.00068 0.00068 2.03880 A44 2.01828 0.00036 0.00000 0.00164 0.00163 2.01991 A45 2.15535 -0.00034 0.00000 -0.00199 -0.00199 2.15336 A46 2.10927 -0.00003 0.00000 0.00026 0.00026 2.10953 A47 2.09639 0.00034 0.00000 0.00386 0.00383 2.10022 A48 1.92347 0.00048 0.00000 0.00032 0.00031 1.92378 A49 2.26332 -0.00082 0.00000 -0.00422 -0.00425 2.25907 A50 2.09646 0.00048 0.00000 0.00172 0.00171 2.09817 A51 1.94948 -0.00005 0.00000 0.00032 0.00032 1.94980 A52 2.23702 -0.00043 0.00000 -0.00212 -0.00213 2.23489 A53 2.12286 -0.00086 0.00000 0.00137 0.00135 2.12421 A54 2.15115 0.00070 0.00000 -0.00182 -0.00184 2.14932 A55 2.00880 0.00017 0.00000 0.00069 0.00068 2.00949 A56 1.96340 0.00048 0.00000 0.00058 0.00058 1.96398 A57 2.17732 -0.00051 0.00000 -0.00086 -0.00086 2.17645 A58 2.14230 0.00004 0.00000 0.00034 0.00034 2.14263 A59 2.17475 -0.00056 0.00000 -0.00131 -0.00131 2.17343 A60 2.01312 0.00011 0.00000 0.00099 0.00099 2.01411 A61 2.09517 0.00045 0.00000 0.00034 0.00034 2.09551 D1 3.12521 0.00021 0.00000 -0.00749 -0.00754 3.11767 D2 -0.01300 0.00045 0.00000 0.00362 0.00362 -0.00938 D3 0.01220 -0.00047 0.00000 -0.00266 -0.00267 0.00953 D4 3.13432 -0.00006 0.00000 0.00042 0.00042 3.13475 D5 -3.09175 -0.00012 0.00000 0.00528 0.00528 -3.08647 D6 1.10461 -0.00002 0.00000 0.00485 0.00485 1.10946 D7 -1.00992 0.00016 0.00000 0.00679 0.00679 -1.00313 D8 0.17982 -0.00081 0.00000 -0.00850 -0.00854 0.17128 D9 -2.98744 -0.00087 0.00000 -0.01245 -0.01250 -2.99994 D10 2.83332 -0.00124 0.00000 -0.04464 -0.04460 2.78873 D11 -0.33394 -0.00130 0.00000 -0.04860 -0.04855 -0.38249 D12 1.30591 0.00007 0.00000 -0.00402 -0.00402 1.30189 D13 -2.81069 0.00009 0.00000 -0.00434 -0.00434 -2.81503 D14 -0.82734 0.00015 0.00000 -0.00292 -0.00292 -0.83026 D15 -1.79621 0.00011 0.00000 -0.00591 -0.00591 -1.80212 D16 0.37037 0.00013 0.00000 -0.00623 -0.00623 0.36414 D17 2.35373 0.00019 0.00000 -0.00481 -0.00481 2.34891 D18 0.05650 0.00007 0.00000 0.00404 0.00404 0.06054 D19 -3.10655 -0.00001 0.00000 -0.00000 -0.00000 -3.10655 D20 -3.12196 0.00004 0.00000 0.00583 0.00583 -3.11613 D21 -0.00182 -0.00004 0.00000 0.00179 0.00179 -0.00003 D22 3.09722 0.00034 0.00000 0.00277 0.00277 3.09999 D23 -0.02536 -0.00006 0.00000 -0.00023 -0.00023 -0.02560 D24 -0.00840 0.00038 0.00000 0.00105 0.00105 -0.00735 D25 -3.13098 -0.00001 0.00000 -0.00195 -0.00195 -3.13293 D26 -0.00188 0.00015 0.00000 0.00336 0.00335 0.00148 D27 3.13702 0.00009 0.00000 0.00122 0.00122 3.13823 D28 -3.13408 -0.00011 0.00000 -0.00375 -0.00376 -3.13783 D29 0.03245 -0.00004 0.00000 0.00013 0.00013 0.03258 D30 -0.01401 -0.00017 0.00000 -0.00470 -0.00470 -0.01871 D31 3.13025 -0.00011 0.00000 -0.00257 -0.00257 3.12768 D32 -0.00108 0.00009 0.00000 0.00271 0.00272 0.00163 D33 -3.12435 -0.00002 0.00000 0.00190 0.00190 -3.12244 D34 3.13818 0.00007 0.00000 -0.00117 -0.00117 3.13701 D35 -0.99542 0.00001 0.00000 -0.00167 -0.00167 -0.99709 D36 1.00991 0.00004 0.00000 -0.00194 -0.00194 1.00797 D37 -1.03971 0.00014 0.00000 -0.00179 -0.00179 -1.04151 D38 1.10987 0.00008 0.00000 -0.00229 -0.00229 1.10758 D39 3.11520 0.00011 0.00000 -0.00256 -0.00256 3.11264 D40 1.02609 -0.00013 0.00000 -0.00234 -0.00234 1.02375 D41 -3.10751 -0.00019 0.00000 -0.00284 -0.00284 -3.11035 D42 -1.10218 -0.00016 0.00000 -0.00311 -0.00311 -1.10529 D43 1.03042 0.00024 0.00000 -0.04624 -0.04624 0.98418 D44 -2.11530 -0.00005 0.00000 -0.05978 -0.05978 -2.17508 D45 -1.10251 0.00042 0.00000 -0.04475 -0.04475 -1.14726 D46 2.03496 0.00013 0.00000 -0.05829 -0.05829 1.97667 D47 -3.13629 0.00020 0.00000 -0.04559 -0.04559 3.10130 D48 0.00117 -0.00009 0.00000 -0.05913 -0.05913 -0.05796 D49 -2.69318 0.00006 0.00000 0.04116 0.04116 -2.65202 D50 0.47919 -0.00017 0.00000 0.03124 0.03124 0.51044 D51 1.49018 0.00019 0.00000 0.04224 0.04224 1.53242 D52 -1.62063 -0.00004 0.00000 0.03232 0.03232 -1.58831 D53 -0.60687 0.00005 0.00000 0.04012 0.04012 -0.56675 D54 2.56550 -0.00018 0.00000 0.03020 0.03021 2.59571 D55 2.12641 -0.00004 0.00000 0.00469 0.00469 2.13110 D56 -1.01764 -0.00009 0.00000 0.00274 0.00274 -1.01491 D57 -2.11174 0.00010 0.00000 0.00526 0.00526 -2.10648 D58 1.02740 0.00005 0.00000 0.00330 0.00330 1.03070 D59 0.00563 0.00004 0.00000 0.00470 0.00470 0.01032 D60 -3.13842 -0.00001 0.00000 0.00274 0.00274 -3.13568 D61 -0.91099 -0.00008 0.00000 -0.00028 -0.00028 -0.91127 D62 2.25596 -0.00000 0.00000 0.00445 0.00445 2.26040 D63 1.19934 -0.00010 0.00000 -0.00011 -0.00011 1.19923 D64 -1.91690 -0.00002 0.00000 0.00462 0.00462 -1.91228 D65 -3.00111 -0.00019 0.00000 -0.00172 -0.00172 -3.00283 D66 0.16584 -0.00011 0.00000 0.00301 0.00301 0.16885 D67 0.01107 -0.00020 0.00000 -0.00679 -0.00680 0.00426 D68 3.12424 0.00003 0.00000 0.00232 0.00232 3.12656 D69 3.12571 -0.00026 0.00000 -0.01093 -0.01094 3.11477 D70 -0.04430 -0.00004 0.00000 -0.00182 -0.00182 -0.04612 D71 0.01069 -0.00031 0.00000 -0.00366 -0.00366 0.00703 D72 3.12868 -0.00037 0.00000 -0.00804 -0.00803 3.12064 D73 -3.12710 -0.00004 0.00000 0.00881 0.00879 -3.11831 D74 -0.00911 -0.00010 0.00000 0.00443 0.00442 -0.00470 D75 3.14138 0.00021 0.00000 0.00964 0.00963 -3.13217 D76 -0.01935 0.00032 0.00000 0.01050 0.01049 -0.00886 D77 0.02872 0.00002 0.00000 0.00030 0.00030 0.02903 D78 -3.13201 0.00012 0.00000 0.00116 0.00116 -3.13085 Item Value Threshold Converged? Maximum Force 0.002074 0.002500 YES RMS Force 0.000496 0.001667 YES Maximum Displacement 0.151729 0.010000 NO RMS Displacement 0.037196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.604328 0.000000 3 N 6.846274 9.506379 0.000000 4 N 2.518907 5.963939 4.341532 0.000000 5 N 7.057696 9.337552 2.293941 4.852430 0.000000 6 N 5.772807 7.986889 4.120270 4.231813 2.386425 7 C 3.322338 1.410889 8.433883 4.723419 8.227201 8 C 2.824936 2.340690 7.447340 3.762167 7.612606 9 C 3.946856 7.309647 2.967781 1.484728 3.790745 10 C 8.165960 9.897984 4.720214 6.436692 2.429161 11 C 4.047725 5.260249 4.444482 2.515853 4.954435 12 C 6.854683 8.952811 3.519071 4.982495 1.333860 13 C 6.151683 8.773819 1.365938 3.777452 1.342949 14 C 1.751842 3.718127 6.268688 2.296009 6.518431 15 C 2.570887 4.821558 4.922151 1.402997 5.327592 16 C 4.770349 7.680912 2.450829 2.496720 2.401482 17 C 1.690760 5.977785 5.411882 1.328541 5.785229 18 C 4.623166 7.310202 3.660385 2.928018 2.701706 19 H 5.188340 0.969636 10.189166 6.664074 9.843062 20 H 7.846031 10.386348 1.013834 5.347976 2.409134 21 H 6.631070 9.574093 1.009671 4.133184 3.210329 22 H 2.953022 2.089095 8.861693 4.866435 8.653256 23 H 3.616553 2.094314 8.060168 4.660508 7.583904 24 H 3.114410 2.538827 8.102737 4.313473 8.487967 25 H 3.743826 2.539882 7.237964 4.089966 7.414516 26 H 4.179921 8.037069 3.356566 2.075166 4.314699 27 H 4.530620 7.530776 2.667964 2.079107 4.041514 28 H 8.231002 9.457186 5.404367 6.689763 3.161312 29 H 8.456751 10.414802 5.389192 6.880770 3.150798 30 H 8.978658 10.691040 4.650758 7.066063 2.514062 31 H 4.639227 5.928726 3.731386 2.785784 3.959950 32 H 4.592457 5.976462 4.283863 2.896647 5.279174 33 H 4.416025 4.558238 5.384990 3.410849 5.710285 34 H 2.473491 6.959036 5.542115 2.120547 5.931115 35 H 3.771559 6.628083 4.589418 2.625994 3.794470 6 7 8 9 10 6 N 0.000000 7 C 6.781028 0.000000 8 C 6.546354 1.536697 0.000000 9 C 3.798901 6.096841 5.113855 0.000000 10 C 2.431714 8.832173 8.617521 5.719463 0.000000 11 C 4.809542 4.420530 3.248422 2.985713 6.497881 12 C 1.350964 7.817685 7.445886 4.217256 1.502336 13 C 2.756944 7.634350 6.839607 2.559626 3.666285 14 C 5.495348 2.554843 1.501488 3.711483 7.701507 15 C 4.674783 3.716728 2.598004 2.548218 6.765550 16 C 2.411530 6.459095 5.711204 1.512497 4.207057 17 C 4.797062 4.658061 3.923160 2.458761 7.153984 18 C 1.330192 6.039464 5.618546 2.556825 3.637366 19 H 8.332581 1.956486 3.206940 8.006918 10.191620 20 H 4.605253 9.341969 8.379137 3.972513 4.687005 21 H 4.765630 8.491949 7.396761 2.713983 5.630918 22 H 7.052025 1.103791 2.180599 6.305078 9.233048 23 H 6.007480 1.100924 2.172551 5.914187 7.961209 24 H 7.520738 2.148941 1.096903 5.683082 9.628333 25 H 6.565427 2.144018 1.093230 5.259518 8.434059 26 H 4.333029 6.777686 5.821322 1.096166 6.237577 27 H 4.534206 6.442455 5.272752 1.094576 6.194365 28 H 2.719876 8.482485 8.399357 6.172549 1.095729 29 H 2.722482 9.289685 9.172381 6.186510 1.095868 30 H 3.345509 9.663959 9.344921 6.192652 1.090593 31 H 3.971196 5.035530 4.079647 2.836378 5.465296 32 H 5.537109 5.232015 3.887989 3.100265 7.099967 33 H 5.425895 3.949387 2.849137 4.051781 7.010299 34 H 4.970976 5.617863 4.973478 2.719146 7.292530 35 H 2.052630 5.292566 5.018236 2.787475 4.483374 11 12 13 14 15 11 C 0.000000 12 C 5.219087 0.000000 13 C 4.087900 2.298946 0.000000 14 C 2.580201 6.412381 5.643498 0.000000 15 C 1.498389 5.403724 4.376397 1.371068 0.000000 16 C 3.382930 2.704796 1.417730 4.418434 3.252096 17 C 3.686756 5.745277 4.776794 2.459225 2.295965 18 C 3.886568 2.268642 2.373349 4.413439 3.537252 19 H 6.050294 9.344613 9.372212 4.474392 5.584292 20 H 5.307258 3.738107 2.020613 7.241222 5.890145 21 H 4.488056 4.352533 2.083580 6.161109 4.834155 22 H 5.095205 8.192475 8.023823 2.822657 4.115611 23 H 4.298330 7.053320 7.142988 2.806615 3.703271 24 H 3.916401 8.406054 7.615631 2.141989 3.255836 25 H 2.833882 7.317815 6.700383 2.129243 2.734201 26 H 4.006554 4.757699 3.096464 4.352508 3.375543 27 H 2.726399 4.720360 2.730505 4.004284 2.728635 28 H 6.488805 2.142639 4.309426 7.646460 6.815852 29 H 7.261268 2.139800 4.298730 8.199633 7.344523 30 H 6.961030 2.146197 3.855794 8.428497 7.390565 31 H 1.093906 4.229613 3.243216 3.333763 2.151895 32 H 1.096692 5.783682 4.271100 3.235360 2.154684 33 H 1.090605 5.860884 4.996031 2.725433 2.135487 34 H 4.621450 5.899383 4.932891 3.531452 3.318212 35 H 3.951606 3.247304 3.383134 3.807125 3.230142 16 17 18 19 20 16 C 0.000000 17 C 3.408366 0.000000 18 C 1.394172 3.517326 0.000000 19 H 8.271511 6.601888 7.761819 0.000000 20 H 3.324002 6.407431 4.390317 11.053058 0.000000 21 H 2.725772 5.138289 4.074084 10.309213 1.715451 22 H 6.746380 4.492463 6.260218 2.371899 9.802509 23 H 6.019447 4.703651 5.428636 2.342510 8.920804 24 H 6.482384 4.340901 6.513071 3.453005 9.053184 25 H 5.737923 4.560391 5.731474 3.427071 8.111630 26 H 2.186561 2.519396 3.118191 8.723505 4.296817 27 H 2.163445 3.203438 3.401360 8.304833 3.660522 28 H 4.690948 7.415321 3.964812 9.681534 5.434889 29 H 4.699139 7.429760 3.972508 10.654814 5.366487 30 H 4.707498 7.883909 4.413384 11.027082 4.387244 31 H 2.744031 4.036103 3.224130 6.626524 4.525225 32 H 3.757926 4.092481 4.564560 6.833499 5.122039 33 H 4.338467 4.429869 4.644141 5.349006 6.182601 34 H 3.620375 1.083417 3.731425 7.535446 6.498613 35 H 2.160390 2.868379 1.093597 7.034796 5.392781 21 22 23 24 25 21 H 0.000000 22 H 8.859621 0.000000 23 H 8.239849 1.778490 0.000000 24 H 7.937844 2.511859 3.064263 0.000000 25 H 7.258367 3.066112 2.498248 1.754372 0.000000 26 H 2.892371 6.835717 6.660229 6.285180 6.103115 27 H 2.240062 6.768231 6.342704 5.747924 5.257322 28 H 6.326891 8.943257 7.542216 9.451742 8.156964 29 H 6.228914 9.581389 8.403399 10.181467 9.096383 30 H 5.613521 10.121292 8.820526 10.332995 9.082169 31 H 3.993143 5.711299 4.687509 4.874460 3.650857 32 H 4.152328 5.875721 5.255854 4.317720 3.455837 33 H 5.497726 4.798297 3.847596 3.540950 2.121216 34 H 5.200925 5.330911 5.635184 5.338593 5.641653 35 H 4.859228 5.378805 4.711592 5.899863 5.307392 26 27 28 29 30 26 H 0.000000 27 H 1.761092 0.000000 28 H 6.811684 6.637533 0.000000 29 H 6.561278 6.789177 1.757679 0.000000 30 H 6.698434 6.520779 1.787676 1.787155 0.000000 31 H 3.930582 2.666904 5.466613 6.278485 5.889312 32 H 4.016696 2.468107 7.193066 7.895206 7.440401 33 H 5.067135 3.810141 6.840322 7.812030 7.487362 34 H 2.338918 3.567604 7.676252 7.438952 8.014592 35 H 3.253654 3.755945 4.676015 4.691899 5.359132 31 32 33 34 35 31 H 0.000000 32 H 1.775801 0.000000 33 H 1.768232 1.764810 0.000000 34 H 4.850630 4.942936 5.441780 0.000000 35 H 3.538333 4.734693 4.624714 3.121429 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.674105 -1.005920 -1.428631 2 8 0 5.191589 2.125627 0.819820 3 7 0 -3.524232 -1.623331 1.412301 4 7 0 0.479795 -1.371443 -0.246983 5 7 0 -3.979540 0.409542 0.451942 6 7 0 -2.529585 1.473889 -1.116440 7 6 0 4.152378 1.585656 0.033005 8 6 0 3.623259 0.388142 0.837636 9 6 0 -0.925805 -1.787992 -0.012056 10 6 0 -4.610603 2.560870 -0.483137 11 6 0 0.670819 -0.284219 2.013763 12 6 0 -3.652972 1.408959 -0.368851 13 6 0 -3.134689 -0.628647 0.561038 14 6 0 2.489214 -0.347790 0.184326 15 6 0 1.240285 -0.633527 0.672546 16 6 0 -1.906737 -0.644703 -0.147366 17 6 0 1.108021 -1.641713 -1.385977 18 6 0 -1.691413 0.449509 -0.984056 19 1 0 5.537402 2.921408 0.386994 20 1 0 -4.475673 -1.554655 1.755670 21 1 0 -3.142703 -2.556201 1.352099 22 1 0 4.517077 1.252058 -0.953941 23 1 0 3.339174 2.307265 -0.140241 24 1 0 4.459702 -0.296947 1.022604 25 1 0 3.300294 0.753863 1.815948 26 1 0 -1.121842 -2.604535 -0.716618 27 1 0 -0.957414 -2.218576 0.993775 28 1 0 -4.108236 3.497014 -0.215026 29 1 0 -4.941936 2.668834 -1.522121 30 1 0 -5.475523 2.409403 0.163674 31 1 0 -0.306511 0.197451 1.916552 32 1 0 0.554824 -1.175578 2.642060 33 1 0 1.336455 0.403209 2.537012 34 1 0 0.645304 -2.196352 -2.193480 35 1 0 -0.774393 0.514176 -1.576379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6614020 0.1859515 0.1717411 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.4330019026 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70484373 A.U. after 12 cycles Convg = 0.4560D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001662861 RMS 0.000402467 Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.75D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00040 0.00238 0.00784 0.00916 0.01142 Eigenvalues --- 0.01185 0.01229 0.01428 0.01483 0.01627 Eigenvalues --- 0.01759 0.01802 0.01997 0.02040 0.02061 Eigenvalues --- 0.02194 0.02233 0.02287 0.02762 0.02852 Eigenvalues --- 0.03477 0.03986 0.04817 0.05258 0.05468 Eigenvalues --- 0.05595 0.05984 0.06575 0.07285 0.07466 Eigenvalues --- 0.07524 0.07729 0.09745 0.10313 0.11154 Eigenvalues --- 0.13179 0.13359 0.13530 0.15747 0.15918 Eigenvalues --- 0.15996 0.16006 0.16016 0.16029 0.16052 Eigenvalues --- 0.16095 0.16316 0.16356 0.16863 0.22050 Eigenvalues --- 0.22488 0.22685 0.23012 0.24050 0.24168 Eigenvalues --- 0.24965 0.24998 0.25047 0.25144 0.25181 Eigenvalues --- 0.25601 0.26196 0.27678 0.28611 0.31420 Eigenvalues --- 0.32460 0.33818 0.33992 0.34289 0.34447 Eigenvalues --- 0.34512 0.34530 0.34571 0.34678 0.34707 Eigenvalues --- 0.34711 0.34722 0.34776 0.34811 0.35081 Eigenvalues --- 0.35423 0.36493 0.38616 0.41041 0.42096 Eigenvalues --- 0.42183 0.43453 0.44094 0.46578 0.50721 Eigenvalues --- 0.51275 0.51669 0.52046 0.53450 0.53599 Eigenvalues --- 0.55544 0.61206 0.62895 0.907441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.127 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.66491 -1.91349 0.24858 Cosine: 0.618 > 0.500 Length: 2.031 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.11159065 RMS(Int)= 0.00554196 Iteration 2 RMS(Cart)= 0.00806022 RMS(Int)= 0.00037292 Iteration 3 RMS(Cart)= 0.00004775 RMS(Int)= 0.00037153 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31050 0.00030 0.00104 0.00021 0.00126 3.31176 R2 3.19507 0.00080 0.00190 0.00087 0.00276 3.19783 R3 2.66619 -0.00086 -0.00200 -0.00018 -0.00219 2.66401 R4 1.83235 0.00006 0.00009 -0.00014 -0.00005 1.83230 R5 2.58125 -0.00070 0.01237 0.00169 0.01407 2.59531 R6 1.91587 -0.00122 0.00283 -0.00107 0.00176 1.91763 R7 1.90800 -0.00133 0.00357 -0.00054 0.00302 1.91103 R8 2.80573 0.00145 0.00575 0.00191 0.00766 2.81339 R9 2.65128 -0.00056 -0.00001 -0.00129 -0.00130 2.64998 R10 2.51058 -0.00069 -0.00108 -0.00096 -0.00206 2.50852 R11 2.52063 0.00083 0.00149 0.00089 0.00236 2.52299 R12 2.53781 -0.00019 -0.00129 -0.00161 -0.00289 2.53492 R13 2.55295 -0.00090 -0.00012 -0.00093 -0.00107 2.55188 R14 2.51370 0.00007 -0.00085 -0.00004 -0.00089 2.51281 R15 2.90394 0.00020 -0.00149 -0.00059 -0.00208 2.90186 R16 2.08586 0.00011 0.00108 0.00031 0.00139 2.08725 R17 2.08045 0.00020 0.00015 0.00049 0.00064 2.08109 R18 2.83740 -0.00103 0.00024 -0.00142 -0.00118 2.83622 R19 2.07285 0.00012 0.00075 0.00071 0.00146 2.07431 R20 2.06591 0.00006 0.00151 -0.00132 0.00018 2.06609 R21 2.85821 -0.00094 -0.00176 -0.00052 -0.00228 2.85592 R22 2.07145 0.00005 -0.00086 0.00018 -0.00068 2.07077 R23 2.06845 -0.00005 -0.00126 -0.00031 -0.00156 2.06689 R24 2.83900 -0.00075 -0.00086 -0.00113 -0.00199 2.83701 R25 2.07063 -0.00014 -0.00025 -0.00012 -0.00037 2.07026 R26 2.07089 -0.00013 -0.00006 -0.00004 -0.00010 2.07079 R27 2.06092 -0.00001 -0.00005 0.00010 0.00005 2.06097 R28 2.83154 -0.00032 -0.00022 -0.00024 -0.00046 2.83108 R29 2.06718 0.00002 -0.00035 0.00010 -0.00024 2.06694 R30 2.07245 0.00001 -0.00006 0.00022 0.00015 2.07260 R31 2.06095 -0.00013 0.00052 -0.00072 -0.00020 2.06075 R32 2.67912 0.00001 -0.00250 -0.00071 -0.00319 2.67593 R33 2.59094 0.00012 -0.00058 0.00156 0.00100 2.59194 R34 2.63460 0.00011 0.00057 0.00108 0.00166 2.63627 R35 2.04736 -0.00118 -0.00091 -0.00083 -0.00174 2.04562 R36 2.06660 -0.00166 -0.00079 -0.00170 -0.00249 2.06411 A1 1.59108 -0.00070 -0.00113 -0.00033 -0.00144 1.58964 A2 1.90483 -0.00011 0.00090 -0.00042 0.00047 1.90530 A3 2.01460 -0.00003 -0.00997 -0.00595 -0.01841 1.99619 A4 2.12691 -0.00051 -0.02412 -0.00672 -0.03326 2.09366 A5 2.02350 0.00016 -0.01747 -0.00387 -0.02440 1.99910 A6 2.16158 -0.00048 -0.00078 -0.00174 -0.00252 2.15906 A7 2.12498 0.00031 0.00135 0.00063 0.00198 2.12696 A8 1.99608 0.00017 -0.00047 0.00112 0.00064 1.99672 A9 2.06599 0.00013 0.00009 -0.00039 -0.00030 2.06569 A10 2.01738 0.00086 0.00163 0.00141 0.00300 2.02038 A11 1.83367 0.00068 0.00172 0.00047 0.00218 1.83585 A12 1.95082 -0.00006 -0.00267 0.00041 -0.00226 1.94856 A13 1.96164 -0.00014 0.00004 0.00086 0.00089 1.96254 A14 1.92456 -0.00049 0.00115 -0.00251 -0.00136 1.92320 A15 1.91649 -0.00012 0.00125 0.00058 0.00183 1.91831 A16 1.87701 0.00011 -0.00133 0.00012 -0.00120 1.87580 A17 1.99784 -0.00064 0.00359 0.00026 0.00385 2.00169 A18 1.88856 0.00021 -0.00367 0.00210 -0.00156 1.88700 A19 1.88556 0.00011 -0.00056 -0.00109 -0.00165 1.88392 A20 1.92111 0.00015 -0.00074 -0.00173 -0.00247 1.91864 A21 1.90732 0.00030 -0.00025 0.00071 0.00046 1.90778 A22 1.85804 -0.00010 0.00151 -0.00028 0.00123 1.85927 A23 1.96900 0.00000 -0.00231 0.00132 -0.00099 1.96800 A24 1.85104 -0.00024 -0.00074 -0.00240 -0.00314 1.84790 A25 1.85783 0.00006 0.00013 -0.00148 -0.00136 1.85647 A26 1.97098 0.00029 0.00129 0.00557 0.00687 1.97784 A27 1.93996 -0.00017 -0.00088 -0.00401 -0.00490 1.93505 A28 1.86758 0.00005 0.00271 0.00069 0.00340 1.87098 A29 1.92220 -0.00022 -0.00026 0.00012 -0.00014 1.92206 A30 1.91813 -0.00008 -0.00033 0.00021 -0.00012 1.91801 A31 1.93256 0.00009 -0.00034 0.00009 -0.00026 1.93230 A32 1.86130 0.00024 0.00069 0.00058 0.00127 1.86257 A33 1.91468 0.00002 0.00061 -0.00015 0.00046 1.91514 A34 1.91367 -0.00004 -0.00033 -0.00084 -0.00117 1.91250 A35 1.94191 -0.00009 0.00204 0.00017 0.00222 1.94413 A36 1.94285 -0.00012 -0.00070 -0.00081 -0.00151 1.94134 A37 1.92243 0.00036 -0.00022 0.00184 0.00163 1.92406 A38 1.89051 0.00007 -0.00057 -0.00062 -0.00119 1.88932 A39 1.88640 -0.00008 0.00126 -0.00074 0.00051 1.88690 A40 1.87758 -0.00013 -0.00189 0.00012 -0.00177 1.87581 A41 2.18967 -0.00066 -0.00156 -0.00105 -0.00264 2.18703 A42 2.05471 0.00035 0.00069 0.00022 0.00092 2.05563 A43 2.03880 0.00031 0.00086 0.00082 0.00169 2.04049 A44 2.01991 0.00011 0.00230 0.00100 0.00325 2.02316 A45 2.15336 -0.00026 -0.00290 -0.00277 -0.00573 2.14763 A46 2.10953 0.00014 0.00035 0.00161 0.00194 2.11148 A47 2.10022 -0.00029 0.00588 -0.00082 0.00494 2.10516 A48 1.92378 0.00035 0.00030 0.00002 0.00027 1.92405 A49 2.25907 -0.00006 -0.00636 0.00085 -0.00563 2.25345 A50 2.09817 -0.00007 0.00223 -0.00185 0.00036 2.09852 A51 1.94980 -0.00017 0.00054 -0.00064 -0.00008 1.94971 A52 2.23489 0.00024 -0.00295 0.00257 -0.00040 2.23449 A53 2.12421 -0.00078 0.00337 -0.00014 0.00314 2.12735 A54 2.14932 0.00087 -0.00415 0.00126 -0.00298 2.14633 A55 2.00949 -0.00008 0.00112 -0.00105 0.00001 2.00950 A56 1.96398 0.00036 0.00083 -0.00015 0.00066 1.96464 A57 2.17645 -0.00044 -0.00093 -0.00173 -0.00266 2.17379 A58 2.14263 0.00008 0.00017 0.00188 0.00205 2.14469 A59 2.17343 -0.00039 -0.00180 -0.00088 -0.00268 2.17076 A60 2.01411 -0.00001 0.00168 -0.00037 0.00130 2.01541 A61 2.09551 0.00040 0.00014 0.00122 0.00136 2.09687 D1 3.11767 0.00021 -0.01509 0.00316 -0.01208 3.10559 D2 -0.00938 0.00032 0.00528 -0.00015 0.00513 -0.00425 D3 0.00953 -0.00036 -0.00336 -0.00153 -0.00490 0.00462 D4 3.13475 -0.00007 0.00068 -0.00211 -0.00143 3.13331 D5 -3.08647 -0.00015 0.01564 -0.00304 0.01259 -3.07388 D6 1.10946 0.00006 0.01463 -0.00052 0.01411 1.12357 D7 -1.00313 0.00006 0.01825 -0.00158 0.01666 -0.98647 D8 0.17128 -0.00049 0.00778 -0.01170 -0.00474 0.16653 D9 -2.99994 -0.00055 -0.00213 -0.01782 -0.02076 -3.02070 D10 2.78873 -0.00121 -0.09896 -0.04666 -0.14480 2.64392 D11 -0.38249 -0.00128 -0.10886 -0.05279 -0.16083 -0.54332 D12 1.30189 -0.00008 -0.01200 -0.01440 -0.02640 1.27549 D13 -2.81503 0.00012 -0.01237 -0.00825 -0.02062 -2.83565 D14 -0.83026 0.00009 -0.00958 -0.00920 -0.01878 -0.84903 D15 -1.80212 -0.00003 -0.01533 -0.01463 -0.02996 -1.83207 D16 0.36414 0.00017 -0.01570 -0.00848 -0.02417 0.33997 D17 2.34891 0.00014 -0.01290 -0.00943 -0.02233 2.32658 D18 0.06054 -0.00001 0.00793 -0.00624 0.00169 0.06224 D19 -3.10655 -0.00002 0.00038 -0.00318 -0.00280 -3.10935 D20 -3.11613 -0.00006 0.01108 -0.00602 0.00504 -3.11109 D21 -0.00003 -0.00006 0.00353 -0.00296 0.00055 0.00051 D22 3.09999 0.00025 0.00363 0.00300 0.00666 3.10664 D23 -0.02560 -0.00003 -0.00031 0.00361 0.00330 -0.02229 D24 -0.00735 0.00031 0.00061 0.00285 0.00348 -0.00387 D25 -3.13293 0.00003 -0.00333 0.00345 0.00013 -3.13280 D26 0.00148 0.00012 0.00521 0.00330 0.00849 0.00996 D27 3.13823 0.00010 0.00169 0.00238 0.00406 -3.14089 D28 -3.13783 -0.00007 -0.00877 -0.00136 -0.01023 3.13512 D29 0.03258 -0.00000 0.00091 0.00468 0.00558 0.03816 D30 -0.01871 -0.00014 -0.00781 -0.00642 -0.01420 -0.03291 D31 3.12768 -0.00012 -0.00431 -0.00551 -0.00981 3.11787 D32 0.00163 0.00005 0.00453 0.00165 0.00619 0.00783 D33 -3.12244 0.00000 0.00347 0.00400 0.00745 -3.11500 D34 3.13701 0.00009 -0.00116 0.01645 0.01530 -3.13088 D35 -0.99709 0.00000 -0.00242 0.01598 0.01356 -0.98353 D36 1.00797 0.00005 -0.00282 0.01617 0.01336 1.02133 D37 -1.04151 0.00015 -0.00271 0.01588 0.01316 -1.02834 D38 1.10758 0.00007 -0.00398 0.01540 0.01142 1.11900 D39 3.11264 0.00012 -0.00438 0.01560 0.01122 3.12386 D40 1.02375 -0.00008 -0.00287 0.01485 0.01198 1.03573 D41 -3.11035 -0.00017 -0.00414 0.01438 0.01024 -3.10011 D42 -1.10529 -0.00012 -0.00453 0.01457 0.01004 -1.09525 D43 0.98418 0.00020 -0.09803 -0.05004 -0.14807 0.83611 D44 -2.17508 0.00007 -0.12276 -0.04603 -0.16880 -2.34388 D45 -1.14726 0.00027 -0.09522 -0.05166 -0.14688 -1.29414 D46 1.97667 0.00014 -0.11995 -0.04765 -0.16761 1.80906 D47 3.10130 0.00013 -0.09648 -0.05075 -0.14722 2.95408 D48 -0.05796 -0.00000 -0.12121 -0.04674 -0.16795 -0.22591 D49 -2.65202 0.00003 0.07978 0.04024 0.12002 -2.53201 D50 0.51044 -0.00012 0.06278 0.03587 0.09865 0.60909 D51 1.53242 0.00013 0.08151 0.03832 0.11982 1.65224 D52 -1.58831 -0.00002 0.06450 0.03395 0.09846 -1.48985 D53 -0.56675 -0.00001 0.07776 0.03643 0.11419 -0.45256 D54 2.59571 -0.00016 0.06075 0.03206 0.09283 2.68853 D55 2.13110 -0.00004 0.00983 0.00353 0.01336 2.14445 D56 -1.01491 -0.00006 0.00660 0.00269 0.00929 -1.00561 D57 -2.10648 0.00007 0.01032 0.00444 0.01475 -2.09172 D58 1.03070 0.00005 0.00710 0.00360 0.01069 1.04140 D59 0.01032 0.00002 0.00947 0.00357 0.01304 0.02336 D60 -3.13568 0.00000 0.00624 0.00273 0.00898 -3.12670 D61 -0.91127 -0.00003 -0.00062 0.00627 0.00566 -0.90561 D62 2.26040 -0.00002 0.00823 0.00273 0.01095 2.27136 D63 1.19923 -0.00010 -0.00043 0.00505 0.00463 1.20385 D64 -1.91228 -0.00008 0.00842 0.00150 0.00992 -1.90237 D65 -3.00283 -0.00010 -0.00337 0.00588 0.00251 -3.00032 D66 0.16885 -0.00009 0.00548 0.00233 0.00780 0.17665 D67 0.00426 -0.00016 -0.00894 -0.00619 -0.01521 -0.01094 D68 3.12656 -0.00001 0.00670 -0.00213 0.00455 3.13111 D69 3.11477 -0.00023 -0.01931 -0.01264 -0.03200 3.08276 D70 -0.04612 -0.00007 -0.00368 -0.00857 -0.01225 -0.05837 D71 0.00703 -0.00020 -0.00582 0.00170 -0.00412 0.00291 D72 3.12064 -0.00022 -0.01403 0.00498 -0.00903 3.11161 D73 -3.11831 -0.00008 0.01691 -0.00198 0.01485 -3.10347 D74 -0.00470 -0.00009 0.00871 0.00130 0.00993 0.00524 D75 -3.13217 0.00018 0.01683 0.00947 0.02623 -3.10594 D76 -0.00886 0.00023 0.01795 0.00701 0.02492 0.01606 D77 0.02903 0.00005 0.00080 0.00535 0.00616 0.03518 D78 -3.13085 0.00010 0.00193 0.00289 0.00484 -3.12600 Item Value Threshold Converged? Maximum Force 0.001663 0.002500 YES RMS Force 0.000402 0.001667 YES Maximum Displacement 0.440622 0.010000 NO RMS Displacement 0.112644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.563407 0.000000 3 N 6.807995 9.426226 0.000000 4 N 2.519868 5.983874 4.298291 0.000000 5 N 7.040345 9.329796 2.301324 4.823969 0.000000 6 N 5.808208 8.138653 4.124886 4.242149 2.385401 7 C 3.257314 1.409732 8.404606 4.754041 8.269087 8 C 2.828966 2.340849 7.294218 3.759670 7.499604 9 C 3.952585 7.349475 2.966373 1.488783 3.788663 10 C 8.162577 9.945448 4.728464 6.418164 2.429961 11 C 4.048476 5.328028 4.245939 2.515304 4.805168 12 C 6.858038 9.012247 3.527553 4.969624 1.335111 13 C 6.136878 8.767096 1.373381 3.751769 1.341422 14 C 1.752509 3.718980 6.156880 2.295808 6.435831 15 C 2.572107 4.855472 4.799241 1.402307 5.235725 16 C 4.784035 7.749782 2.452058 2.498252 2.400003 17 C 1.692219 5.967975 5.413995 1.327451 5.795834 18 C 4.669039 7.469398 3.664996 2.953236 2.702345 19 H 5.126025 0.969609 10.162936 6.695437 9.902562 20 H 7.804650 10.273176 1.014767 5.302270 2.401596 21 H 6.653623 9.584889 1.011271 4.148304 3.186806 22 H 2.880270 2.087092 8.852066 4.886973 8.751728 23 H 3.505291 2.094182 8.135716 4.728361 7.713837 24 H 3.185712 2.532187 7.860302 4.280914 8.314991 25 H 3.739881 2.545563 7.049708 4.090602 7.220136 26 H 4.180630 8.055423 3.439632 2.076029 4.359650 27 H 4.528934 7.568799 2.611008 2.080986 4.015163 28 H 8.178841 9.482931 5.414654 6.647516 3.166183 29 H 8.518752 10.542652 5.394038 6.897511 3.146539 30 H 8.956079 10.675066 4.658906 7.034226 2.514560 31 H 4.645421 6.032091 3.519382 2.785443 3.791267 32 H 4.587720 6.013576 4.076257 2.896879 5.139376 33 H 4.418681 4.644830 5.163683 3.410816 5.534174 34 H 2.472465 6.941591 5.602651 2.119947 5.988426 35 H 3.863329 6.878411 4.591940 2.685837 3.793789 6 7 8 9 10 6 N 0.000000 7 C 6.961504 0.000000 8 C 6.574824 1.535597 0.000000 9 C 3.795309 6.152926 5.112983 0.000000 10 C 2.431585 8.927335 8.533647 5.716576 0.000000 11 C 4.809638 4.514399 3.241370 2.984445 6.389064 12 C 1.350396 7.919401 7.385021 4.215793 1.501282 13 C 2.753818 7.669872 6.744585 2.559333 3.665077 14 C 5.516342 2.556548 1.500865 3.714494 7.640439 15 C 4.684451 3.768072 2.594455 2.549508 6.698454 16 C 2.410202 6.555351 5.701210 1.511290 4.206166 17 C 4.819016 4.644900 3.923653 2.462778 7.168292 18 C 1.329723 6.222119 5.680310 2.554454 3.637635 19 H 8.546797 1.955758 3.206505 8.068695 10.320601 20 H 4.597865 9.290228 8.193134 3.972866 4.680905 21 H 4.743776 8.537444 7.352110 2.742544 5.603377 22 H 7.302496 1.104526 2.179190 6.350017 9.420612 23 H 6.239300 1.101265 2.173177 6.029085 8.124521 24 H 7.528525 2.147379 1.097675 5.631377 9.508894 25 H 6.501242 2.141897 1.093327 5.262014 8.231981 26 H 4.314026 6.804738 5.820531 1.095807 6.258714 27 H 4.536715 6.497172 5.270071 1.093749 6.180394 28 H 2.716369 8.551448 8.287552 6.160476 1.095533 29 H 2.726829 9.460208 9.160884 6.192547 1.095814 30 H 3.344889 9.707196 9.206293 6.189398 1.090620 31 H 3.968288 5.169455 4.081077 2.831145 5.349225 32 H 5.536312 5.290772 3.871243 3.101778 7.000506 33 H 5.425744 4.062826 2.844232 4.050536 6.872639 34 H 4.994102 5.595070 4.973100 2.724488 7.343683 35 H 2.051982 5.558316 5.182124 2.784980 4.482426 11 12 13 14 15 11 C 0.000000 12 C 5.129466 0.000000 13 C 3.954303 2.298499 0.000000 14 C 2.580198 6.367541 5.573291 0.000000 15 C 1.498145 5.350292 4.294412 1.371596 0.000000 16 C 3.354440 2.705044 1.416041 4.413084 3.238574 17 C 3.685436 5.761638 4.786909 2.459001 2.294945 18 C 3.928802 2.269907 2.372669 4.464147 3.579845 19 H 6.151784 9.474410 9.420281 4.475481 5.634527 20 H 5.074479 3.732457 2.016483 7.109464 5.748998 21 H 4.413801 4.329462 2.072663 6.142234 4.805996 22 H 5.163561 8.366804 8.092322 2.818715 4.152272 23 H 4.492044 7.225706 7.266410 2.816179 3.809405 24 H 3.804564 8.306330 7.454933 2.140238 3.197673 25 H 2.844421 7.159019 6.552777 2.129105 2.738044 26 H 4.008735 4.776152 3.147724 4.354348 3.377122 27 H 2.736288 4.709266 2.701305 4.007452 2.734225 28 H 6.389475 2.141466 4.310182 7.554775 6.733022 29 H 7.190625 2.138751 4.294699 8.200577 7.324128 30 H 6.799501 2.145107 3.854654 8.329494 7.288324 31 H 1.093777 4.129051 3.089262 3.337943 2.153153 32 H 1.096773 5.702968 4.143950 3.231204 2.153458 33 H 1.090501 5.751669 4.847520 2.727279 2.136361 34 H 4.620197 5.946463 4.984791 3.530026 3.316857 35 H 4.082020 3.247163 3.381458 3.944432 3.354003 16 17 18 19 20 16 C 0.000000 17 C 3.423624 0.000000 18 C 1.395051 3.540944 0.000000 19 H 8.381774 6.587253 7.966607 0.000000 20 H 3.319279 6.415315 4.386238 10.999916 0.000000 21 H 2.724329 5.180059 4.063636 10.359285 1.704359 22 H 6.864751 4.473606 6.487620 2.374804 9.781857 23 H 6.182573 4.685106 5.658777 2.337186 8.978758 24 H 6.424714 4.357851 6.550803 3.449959 8.773720 25 H 5.688562 4.558033 5.727117 3.427607 7.876185 26 H 2.189993 2.517609 3.083127 8.753383 4.391910 27 H 2.158251 3.199094 3.412003 8.366350 3.605483 28 H 4.686961 7.386882 3.959854 9.791155 5.431533 29 H 4.701459 7.490453 3.978041 10.866009 5.356373 30 H 4.705976 7.893758 4.413428 11.095193 4.381566 31 H 2.708650 4.036822 3.265533 6.777276 4.276572 32 H 3.732503 4.089570 4.600228 6.899371 4.880823 33 H 4.308055 4.429818 4.691634 5.473250 5.911776 34 H 3.646696 1.082494 3.739777 7.509381 6.576607 35 H 2.160913 2.900506 1.092277 7.318727 5.388082 21 22 23 24 25 21 H 0.000000 22 H 8.899700 0.000000 23 H 8.377723 1.778572 0.000000 24 H 7.807651 2.513560 3.064392 0.000000 25 H 7.210126 3.064563 2.493754 1.755877 0.000000 26 H 2.979518 6.845612 6.728714 6.250918 6.113270 27 H 2.237771 6.789881 6.479174 5.663474 5.286943 28 H 6.317487 9.105133 7.678035 9.308358 7.925324 29 H 6.180842 9.856980 8.625702 10.147636 8.958134 30 H 5.586095 10.256503 8.944522 10.144876 8.824131 31 H 3.902201 5.837282 4.930416 4.781025 3.634516 32 H 4.074592 5.888400 5.421340 4.173390 3.500145 33 H 5.411036 4.884641 4.067582 3.420624 2.128562 34 H 5.274175 5.302492 5.599010 5.362959 5.637452 35 H 4.852056 5.687239 4.999016 6.056653 5.406700 26 27 28 29 30 26 H 0.000000 27 H 1.762350 0.000000 28 H 6.811591 6.631987 0.000000 29 H 6.584634 6.775527 1.758311 0.000000 30 H 6.738530 6.497156 1.787826 1.786394 0.000000 31 H 3.925775 2.675542 5.373706 6.193474 5.719099 32 H 4.026471 2.478819 7.111318 7.822673 7.289870 33 H 5.069140 3.819893 6.711081 7.722743 7.282776 34 H 2.336541 3.561661 7.676586 7.531347 8.076709 35 H 3.181063 3.780438 4.667733 4.698879 5.357832 31 32 33 34 35 31 H 0.000000 32 H 1.774997 0.000000 33 H 1.768369 1.763646 0.000000 34 H 4.851113 4.940924 5.441331 0.000000 35 H 3.663428 4.843536 4.775551 3.091363 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.693411 -0.989380 -1.387458 2 8 0 5.241090 2.085894 0.820868 3 7 0 -3.424521 -1.552190 1.545621 4 7 0 0.473320 -1.365848 -0.256440 5 7 0 -3.936219 0.435858 0.505467 6 7 0 -2.603985 1.387161 -1.229558 7 6 0 4.246691 1.514472 0.001117 8 6 0 3.553886 0.464409 0.881711 9 6 0 -0.932500 -1.807050 -0.043168 10 6 0 -4.606930 2.549532 -0.488132 11 6 0 0.586528 -0.230774 1.985333 12 6 0 -3.661999 1.387033 -0.390407 13 6 0 -3.099105 -0.607749 0.603118 14 6 0 2.450928 -0.293980 0.202797 15 6 0 1.194835 -0.593506 0.665173 16 6 0 -1.927782 -0.679207 -0.189390 17 6 0 1.135287 -1.649382 -1.371578 18 6 0 -1.766932 0.361580 -1.104300 19 1 0 5.677389 2.804665 0.338007 20 1 0 -4.343598 -1.432227 1.958727 21 1 0 -3.146357 -2.515287 1.412437 22 1 0 4.682237 1.034558 -0.893288 23 1 0 3.511075 2.256481 -0.346842 24 1 0 4.318608 -0.233603 1.246227 25 1 0 3.153321 0.974383 1.761960 26 1 0 -1.099699 -2.627557 -0.749996 27 1 0 -0.972307 -2.233851 0.963084 28 1 0 -4.067400 3.488718 -0.323721 29 1 0 -5.030569 2.601886 -1.497389 30 1 0 -5.411866 2.454735 0.241623 31 1 0 -0.401116 0.221823 1.858591 32 1 0 0.480337 -1.112212 2.629306 33 1 0 1.221944 0.483480 2.510004 34 1 0 0.706256 -2.229936 -2.178228 35 1 0 -0.899147 0.379742 -1.767390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6660097 0.1849146 0.1724216 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.0342934545 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70502384 A.U. after 13 cycles Convg = 0.5015D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002226767 RMS 0.000305828 Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 5.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00238 0.00733 0.00860 0.01108 Eigenvalues --- 0.01182 0.01244 0.01422 0.01475 0.01633 Eigenvalues --- 0.01741 0.01811 0.01940 0.02031 0.02054 Eigenvalues --- 0.02167 0.02213 0.02236 0.02310 0.02795 Eigenvalues --- 0.03478 0.03974 0.04702 0.05267 0.05466 Eigenvalues --- 0.05595 0.05951 0.06576 0.07277 0.07455 Eigenvalues --- 0.07529 0.07726 0.09775 0.10308 0.11156 Eigenvalues --- 0.13198 0.13354 0.13568 0.15690 0.15917 Eigenvalues --- 0.15995 0.16005 0.16015 0.16031 0.16051 Eigenvalues --- 0.16090 0.16321 0.16376 0.17182 0.21601 Eigenvalues --- 0.22477 0.22517 0.22934 0.23866 0.24177 Eigenvalues --- 0.24961 0.25001 0.25064 0.25133 0.25235 Eigenvalues --- 0.25598 0.25906 0.27623 0.28595 0.31411 Eigenvalues --- 0.32484 0.33726 0.33968 0.34286 0.34468 Eigenvalues --- 0.34514 0.34529 0.34573 0.34678 0.34707 Eigenvalues --- 0.34711 0.34722 0.34770 0.34780 0.35057 Eigenvalues --- 0.35369 0.36262 0.38281 0.41022 0.42143 Eigenvalues --- 0.42207 0.43468 0.44089 0.45573 0.50489 Eigenvalues --- 0.51272 0.51617 0.52048 0.53235 0.53600 Eigenvalues --- 0.55460 0.61206 0.62495 0.899421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.133 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.11612 -0.11612 Cosine: 0.534 > 0.500 Length: 1.863 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02436656 RMS(Int)= 0.00020306 Iteration 2 RMS(Cart)= 0.00027181 RMS(Int)= 0.00005778 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31176 0.00004 0.00015 -0.00154 -0.00139 3.31037 R2 3.19783 0.00028 0.00032 0.00076 0.00108 3.19891 R3 2.66401 -0.00034 -0.00025 -0.00040 -0.00065 2.66335 R4 1.83230 0.00006 -0.00001 0.00003 0.00002 1.83232 R5 2.59531 -0.00223 0.00163 0.00233 0.00397 2.59928 R6 1.91763 -0.00113 0.00020 -0.00046 -0.00025 1.91738 R7 1.91103 -0.00135 0.00035 -0.00013 0.00022 1.91125 R8 2.81339 0.00070 0.00089 0.00186 0.00275 2.81614 R9 2.64998 -0.00004 -0.00015 -0.00094 -0.00109 2.64889 R10 2.50852 -0.00018 -0.00024 -0.00015 -0.00039 2.50813 R11 2.52299 0.00052 0.00027 0.00156 0.00184 2.52483 R12 2.53492 0.00021 -0.00034 -0.00106 -0.00140 2.53352 R13 2.55188 -0.00050 -0.00012 -0.00108 -0.00121 2.55067 R14 2.51281 0.00022 -0.00010 0.00041 0.00030 2.51312 R15 2.90186 0.00020 -0.00024 -0.00011 -0.00035 2.90151 R16 2.08725 0.00002 0.00016 -0.00010 0.00006 2.08732 R17 2.08109 -0.00004 0.00007 0.00022 0.00030 2.08139 R18 2.83622 -0.00051 -0.00014 0.00001 -0.00012 2.83610 R19 2.07431 -0.00006 0.00017 -0.00017 0.00000 2.07431 R20 2.06609 0.00017 0.00002 0.00109 0.00111 2.06720 R21 2.85592 -0.00081 -0.00026 -0.00186 -0.00213 2.85380 R22 2.07077 -0.00000 -0.00008 -0.00024 -0.00032 2.07046 R23 2.06689 0.00008 -0.00018 0.00005 -0.00013 2.06675 R24 2.83701 -0.00030 -0.00023 -0.00066 -0.00089 2.83612 R25 2.07026 -0.00005 -0.00004 -0.00005 -0.00009 2.07016 R26 2.07079 -0.00005 -0.00001 -0.00007 -0.00008 2.07071 R27 2.06097 -0.00002 0.00001 0.00003 0.00004 2.06101 R28 2.83108 -0.00023 -0.00005 -0.00056 -0.00061 2.83047 R29 2.06694 -0.00009 -0.00003 -0.00010 -0.00013 2.06681 R30 2.07260 -0.00001 0.00002 -0.00003 -0.00001 2.07259 R31 2.06075 0.00001 -0.00002 0.00032 0.00029 2.06104 R32 2.67593 0.00028 -0.00037 -0.00033 -0.00070 2.67523 R33 2.59194 -0.00021 0.00012 -0.00019 -0.00007 2.59187 R34 2.63627 -0.00009 0.00019 -0.00019 0.00001 2.63627 R35 2.04562 -0.00054 -0.00020 -0.00064 -0.00084 2.04478 R36 2.06411 -0.00068 -0.00029 -0.00096 -0.00125 2.06286 A1 1.58964 -0.00033 -0.00017 -0.00019 -0.00036 1.58929 A2 1.90530 -0.00009 0.00006 -0.00024 -0.00018 1.90512 A3 1.99619 -0.00074 -0.00214 -0.00165 -0.00417 1.99203 A4 2.09366 0.00027 -0.00386 -0.00007 -0.00430 2.08936 A5 1.99910 0.00010 -0.00283 0.00221 -0.00110 1.99800 A6 2.15906 0.00005 -0.00029 0.00017 -0.00012 2.15894 A7 2.12696 -0.00002 0.00023 -0.00007 0.00015 2.12711 A8 1.99672 -0.00002 0.00007 -0.00001 0.00007 1.99678 A9 2.06569 0.00003 -0.00003 -0.00039 -0.00043 2.06526 A10 2.02038 0.00044 0.00035 0.00145 0.00180 2.02218 A11 1.83585 0.00039 0.00025 0.00111 0.00137 1.83722 A12 1.94856 -0.00005 -0.00026 0.00042 0.00016 1.94871 A13 1.96254 -0.00005 0.00010 -0.00058 -0.00047 1.96206 A14 1.92320 -0.00017 -0.00016 -0.00061 -0.00077 1.92243 A15 1.91831 -0.00026 0.00021 -0.00029 -0.00008 1.91823 A16 1.87580 0.00012 -0.00014 -0.00007 -0.00021 1.87559 A17 2.00169 -0.00041 0.00045 -0.00008 0.00036 2.00205 A18 1.88700 0.00012 -0.00018 -0.00130 -0.00148 1.88552 A19 1.88392 0.00014 -0.00019 0.00160 0.00141 1.88532 A20 1.91864 0.00013 -0.00029 -0.00040 -0.00069 1.91794 A21 1.90778 0.00012 0.00005 0.00044 0.00049 1.90827 A22 1.85927 -0.00008 0.00014 -0.00025 -0.00011 1.85917 A23 1.96800 -0.00012 -0.00012 0.00003 -0.00009 1.96792 A24 1.84790 0.00001 -0.00036 0.00017 -0.00020 1.84771 A25 1.85647 0.00007 -0.00016 0.00060 0.00044 1.85691 A26 1.97784 -0.00008 0.00080 -0.00256 -0.00176 1.97608 A27 1.93505 0.00011 -0.00057 0.00158 0.00101 1.93607 A28 1.87098 0.00001 0.00039 0.00031 0.00070 1.87168 A29 1.92206 -0.00012 -0.00002 -0.00029 -0.00031 1.92175 A30 1.91801 -0.00007 -0.00001 0.00019 0.00018 1.91819 A31 1.93230 0.00009 -0.00003 0.00027 0.00024 1.93254 A32 1.86257 0.00010 0.00015 0.00030 0.00045 1.86302 A33 1.91514 0.00002 0.00005 -0.00013 -0.00007 1.91507 A34 1.91250 -0.00002 -0.00014 -0.00035 -0.00049 1.91201 A35 1.94413 -0.00011 0.00026 0.00087 0.00113 1.94526 A36 1.94134 -0.00001 -0.00018 0.00034 0.00017 1.94151 A37 1.92406 0.00006 0.00019 -0.00108 -0.00089 1.92317 A38 1.88932 0.00004 -0.00014 -0.00070 -0.00084 1.88847 A39 1.88690 0.00004 0.00006 0.00083 0.00089 1.88779 A40 1.87581 -0.00001 -0.00021 -0.00028 -0.00049 1.87532 A41 2.18703 -0.00029 -0.00031 -0.00093 -0.00125 2.18578 A42 2.05563 0.00023 0.00011 0.00034 0.00045 2.05608 A43 2.04049 0.00006 0.00020 0.00060 0.00080 2.04129 A44 2.02316 0.00023 0.00038 0.00296 0.00333 2.02649 A45 2.14763 -0.00022 -0.00066 -0.00378 -0.00445 2.14318 A46 2.11148 -0.00000 0.00023 0.00092 0.00114 2.11262 A47 2.10516 -0.00035 0.00057 0.00310 0.00366 2.10882 A48 1.92405 0.00030 0.00003 0.00043 0.00045 1.92451 A49 2.25345 0.00005 -0.00065 -0.00357 -0.00423 2.24922 A50 2.09852 0.00028 0.00004 0.00317 0.00320 2.10172 A51 1.94971 -0.00012 -0.00001 0.00003 0.00002 1.94973 A52 2.23449 -0.00017 -0.00005 -0.00331 -0.00336 2.23113 A53 2.12735 -0.00051 0.00036 -0.00199 -0.00163 2.12572 A54 2.14633 0.00055 -0.00035 0.00192 0.00156 2.14789 A55 2.00950 -0.00004 0.00000 0.00007 0.00007 2.00957 A56 1.96464 0.00017 0.00008 -0.00025 -0.00017 1.96446 A57 2.17379 -0.00020 -0.00031 -0.00070 -0.00101 2.17278 A58 2.14469 0.00003 0.00024 0.00098 0.00122 2.14591 A59 2.17076 -0.00013 -0.00031 -0.00111 -0.00142 2.16933 A60 2.01541 -0.00006 0.00015 0.00010 0.00025 2.01565 A61 2.09687 0.00019 0.00016 0.00109 0.00125 2.09811 D1 3.10559 0.00012 -0.00140 0.00062 -0.00081 3.10478 D2 -0.00425 0.00013 0.00060 0.00195 0.00255 -0.00170 D3 0.00462 -0.00011 -0.00057 -0.00145 -0.00202 0.00260 D4 3.13331 -0.00003 -0.00017 0.00176 0.00159 3.13491 D5 -3.07388 0.00001 0.00146 -0.00452 -0.00306 -3.07694 D6 1.12357 0.00000 0.00164 -0.00470 -0.00306 1.12051 D7 -0.98647 -0.00008 0.00193 -0.00449 -0.00256 -0.98902 D8 0.16653 -0.00026 -0.00055 -0.01777 -0.01845 0.14808 D9 -3.02070 -0.00023 -0.00241 -0.01542 -0.01796 -3.03867 D10 2.64392 -0.00080 -0.01681 -0.01623 -0.03291 2.61101 D11 -0.54332 -0.00077 -0.01868 -0.01388 -0.03242 -0.57574 D12 1.27549 0.00029 -0.00307 0.02078 0.01771 1.29320 D13 -2.83565 0.00012 -0.00239 0.01770 0.01531 -2.82035 D14 -0.84903 0.00017 -0.00218 0.01839 0.01621 -0.83283 D15 -1.83207 0.00025 -0.00348 0.01720 0.01372 -1.81836 D16 0.33997 0.00009 -0.00281 0.01412 0.01131 0.35128 D17 2.32658 0.00014 -0.00259 0.01481 0.01221 2.33880 D18 0.06224 0.00002 0.00020 0.00134 0.00154 0.06378 D19 -3.10935 -0.00000 -0.00032 -0.00238 -0.00271 -3.11206 D20 -3.11109 0.00006 0.00059 0.00468 0.00527 -3.10582 D21 0.00051 0.00003 0.00006 0.00095 0.00101 0.00153 D22 3.10664 0.00010 0.00077 0.00386 0.00464 3.11128 D23 -0.02229 0.00002 0.00038 0.00072 0.00110 -0.02119 D24 -0.00387 0.00007 0.00040 0.00058 0.00099 -0.00287 D25 -3.13280 -0.00001 0.00001 -0.00255 -0.00254 -3.13534 D26 0.00996 0.00003 0.00099 0.00156 0.00255 0.01251 D27 -3.14089 0.00007 0.00047 0.00201 0.00248 -3.13840 D28 3.13512 0.00002 -0.00119 0.00098 -0.00022 3.13491 D29 0.03816 -0.00000 0.00065 -0.00118 -0.00054 0.03762 D30 -0.03291 -0.00004 -0.00165 -0.00135 -0.00300 -0.03591 D31 3.11787 -0.00008 -0.00114 -0.00180 -0.00294 3.11493 D32 0.00783 0.00002 0.00072 0.00083 0.00155 0.00938 D33 -3.11500 -0.00007 0.00086 -0.00418 -0.00331 -3.11831 D34 -3.13088 -0.00002 0.00178 -0.00144 0.00034 -3.13054 D35 -0.98353 -0.00004 0.00157 -0.00300 -0.00143 -0.98496 D36 1.02133 -0.00000 0.00155 -0.00314 -0.00159 1.01974 D37 -1.02834 0.00007 0.00153 -0.00061 0.00092 -1.02742 D38 1.11900 0.00005 0.00133 -0.00218 -0.00085 1.11815 D39 3.12386 0.00008 0.00130 -0.00231 -0.00101 3.12285 D40 1.03573 -0.00005 0.00139 -0.00125 0.00014 1.03587 D41 -3.10011 -0.00007 0.00119 -0.00282 -0.00163 -3.10174 D42 -1.09525 -0.00003 0.00117 -0.00295 -0.00179 -1.09704 D43 0.83611 0.00021 -0.01719 0.03468 0.01748 0.85359 D44 -2.34388 0.00020 -0.01960 0.03318 0.01357 -2.33031 D45 -1.29414 0.00025 -0.01706 0.03675 0.01969 -1.27444 D46 1.80906 0.00024 -0.01946 0.03525 0.01579 1.82484 D47 2.95408 0.00020 -0.01710 0.03703 0.01993 2.97401 D48 -0.22591 0.00019 -0.01950 0.03553 0.01602 -0.20989 D49 -2.53201 -0.00003 0.01394 0.00256 0.01649 -2.51551 D50 0.60909 -0.00001 0.01146 0.00188 0.01334 0.62242 D51 1.65224 0.00010 0.01391 0.00420 0.01811 1.67036 D52 -1.48985 0.00012 0.01143 0.00352 0.01496 -1.47489 D53 -0.45256 0.00006 0.01326 0.00444 0.01770 -0.43486 D54 2.68853 0.00007 0.01078 0.00376 0.01454 2.70307 D55 2.14445 -0.00001 0.00155 0.00031 0.00186 2.14632 D56 -1.00561 0.00003 0.00108 0.00071 0.00179 -1.00382 D57 -2.09172 0.00000 0.00171 0.00062 0.00233 -2.08939 D58 1.04140 0.00004 0.00124 0.00102 0.00226 1.04366 D59 0.02336 -0.00001 0.00151 0.00048 0.00200 0.02536 D60 -3.12670 0.00002 0.00104 0.00089 0.00193 -3.12477 D61 -0.90561 -0.00008 0.00066 -0.01755 -0.01689 -0.92250 D62 2.27136 -0.00005 0.00127 -0.01325 -0.01198 2.25938 D63 1.20385 -0.00011 0.00054 -0.01761 -0.01707 1.18678 D64 -1.90237 -0.00008 0.00115 -0.01331 -0.01216 -1.91453 D65 -3.00032 -0.00009 0.00029 -0.01844 -0.01815 -3.01847 D66 0.17665 -0.00007 0.00091 -0.01414 -0.01324 0.16341 D67 -0.01094 -0.00004 -0.00177 -0.00245 -0.00422 -0.01516 D68 3.13111 -0.00006 0.00053 -0.00183 -0.00130 3.12981 D69 3.08276 -0.00000 -0.00372 0.00005 -0.00367 3.07910 D70 -0.05837 -0.00002 -0.00142 0.00068 -0.00074 -0.05911 D71 0.00291 -0.00011 -0.00048 -0.00197 -0.00245 0.00046 D72 3.11161 -0.00013 -0.00105 -0.00591 -0.00695 3.10466 D73 -3.10347 -0.00010 0.00172 -0.00065 0.00106 -3.10241 D74 0.00524 -0.00011 0.00115 -0.00459 -0.00344 0.00179 D75 -3.10594 -0.00000 0.00305 0.00009 0.00314 -3.10281 D76 0.01606 0.00009 0.00289 0.00531 0.00820 0.02426 D77 0.03518 0.00002 0.00071 -0.00054 0.00017 0.03536 D78 -3.12600 0.00011 0.00056 0.00467 0.00524 -3.12077 Item Value Threshold Converged? Maximum Force 0.002227 0.002500 YES RMS Force 0.000306 0.001667 YES Maximum Displacement 0.123071 0.010000 NO RMS Displacement 0.024381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.572897 0.000000 3 N 6.795953 9.391507 0.000000 4 N 2.520066 5.982622 4.286356 0.000000 5 N 7.034796 9.317595 2.304882 4.819560 0.000000 6 N 5.811636 8.165860 4.125603 4.245672 2.384924 7 C 3.270109 1.409386 8.371878 4.752952 8.253510 8 C 2.831182 2.341650 7.267712 3.757960 7.496572 9 C 3.954411 7.347443 2.959146 1.490238 3.786254 10 C 8.158775 9.949877 4.732902 6.416290 2.430689 11 C 4.047010 5.312855 4.225533 2.516834 4.818807 12 C 6.855989 9.017870 3.531345 4.968983 1.336082 13 C 6.131455 8.751904 1.375480 3.746847 1.340682 14 C 1.751773 3.719549 6.137555 2.295310 6.433615 15 C 2.571838 4.851016 4.779433 1.401731 5.235529 16 C 4.783580 7.752467 2.450602 2.498447 2.399815 17 C 1.692791 5.972753 5.406048 1.327246 5.787740 18 C 4.673551 7.495230 3.665106 2.958701 2.703076 19 H 5.137559 0.969621 10.125664 6.693866 9.885163 20 H 7.790186 10.224270 1.014632 5.288532 2.401616 21 H 6.656821 9.571320 1.011388 4.150517 3.182785 22 H 2.892961 2.086926 8.825136 4.887555 8.732920 23 H 3.524176 2.093680 8.095273 4.725512 7.690222 24 H 3.178838 2.532691 7.842876 4.281193 8.319021 25 H 3.743220 2.547396 7.015791 4.086427 7.221491 26 H 4.182846 8.055690 3.442481 2.077011 4.361559 27 H 4.531280 7.559244 2.595768 2.082522 4.009942 28 H 8.167571 9.485147 5.418812 6.641887 3.167279 29 H 8.525145 10.564557 5.397887 6.901673 3.146552 30 H 8.949076 10.664474 4.664419 7.029894 2.515384 31 H 4.647051 6.005298 3.508356 2.794814 3.812825 32 H 4.586088 6.009234 4.045741 2.892366 5.144393 33 H 4.414087 4.622861 5.146726 3.412017 5.560953 34 H 2.472014 6.947399 5.601823 2.120079 5.979474 35 H 3.878118 6.929534 4.591097 2.700088 3.793866 6 7 8 9 10 6 N 0.000000 7 C 6.980309 0.000000 8 C 6.604387 1.535411 0.000000 9 C 3.794543 6.151254 5.111745 0.000000 10 C 2.431236 8.923756 8.546176 5.715134 0.000000 11 C 4.855568 4.498955 3.232178 2.988479 6.420041 12 C 1.349755 7.918308 7.397658 4.214926 1.500812 13 C 2.752183 7.653095 6.736798 2.556860 3.664674 14 C 5.537338 2.556632 1.500799 3.715450 7.647920 15 C 4.707732 3.762607 2.591750 2.550214 6.708589 16 C 2.409442 6.555156 5.707799 1.510165 4.206032 17 C 4.809770 4.651056 3.924087 2.464001 7.157667 18 C 1.329884 6.241913 5.708244 2.554536 3.638055 19 H 8.569377 1.955340 3.207072 8.066110 10.318074 20 H 4.597049 9.245674 8.155922 3.966656 4.682957 21 H 4.738845 8.525684 7.344280 2.744553 5.598800 22 H 7.306593 1.104560 2.178492 6.350823 9.405240 23 H 6.256955 1.101423 2.173073 6.024408 8.114520 24 H 7.557404 2.146116 1.097677 5.633508 9.525690 25 H 6.547149 2.143213 1.093914 5.257092 8.258920 26 H 4.308576 6.807066 5.817946 1.095638 6.258333 27 H 4.537271 6.488875 5.263148 1.093680 6.177885 28 H 2.715316 8.542520 8.299941 6.157157 1.095483 29 H 2.727773 9.474077 9.185654 6.193424 1.095773 30 H 3.344462 9.690876 9.207373 6.187616 1.090639 31 H 4.023621 5.143908 4.066040 2.848496 5.384399 32 H 5.567863 5.285056 3.870805 3.093688 7.022728 33 H 5.493115 4.042010 2.828395 4.056106 6.925501 34 H 4.972325 5.602593 4.973181 2.726377 7.326642 35 H 2.051746 5.603591 5.231907 2.787134 4.481884 11 12 13 14 15 11 C 0.000000 12 C 5.160962 0.000000 13 C 3.959936 2.298405 0.000000 14 C 2.577759 6.376090 5.568053 0.000000 15 C 1.497821 5.361563 4.290347 1.371558 0.000000 16 C 3.376771 2.705416 1.415672 4.418986 3.247053 17 C 3.685874 5.752576 4.780650 2.458436 2.294336 18 C 3.973544 2.270778 2.372413 4.485780 3.604982 19 H 6.135021 9.474254 9.401414 4.475605 5.629038 20 H 5.042231 3.733723 2.015614 7.082974 5.722239 21 H 4.409572 4.325734 2.072157 6.140273 4.802917 22 H 5.151621 8.356061 8.075669 2.817819 4.148346 23 H 4.470755 7.218753 7.242313 2.816402 3.800381 24 H 3.804339 8.322912 7.454401 2.139682 3.199988 25 H 2.829240 7.183468 6.544950 2.129845 2.732845 26 H 4.008676 4.775602 3.150868 4.353781 3.375650 27 H 2.729507 4.707726 2.695721 4.005297 2.730079 28 H 6.425436 2.140795 4.309333 7.559737 6.742629 29 H 7.226942 2.138436 4.294406 8.218239 7.341972 30 H 6.819465 2.144879 3.854654 8.329201 7.290960 31 H 1.093709 4.168628 3.105513 3.333751 2.153618 32 H 1.096767 5.723988 4.140224 3.233101 2.153289 33 H 1.090656 5.802056 4.861555 2.721614 2.135557 34 H 4.621381 5.931099 4.979867 3.528869 3.316158 35 H 4.140512 3.247095 3.380940 3.984807 3.396118 16 17 18 19 20 16 C 0.000000 17 C 3.417704 0.000000 18 C 1.395056 3.532443 0.000000 19 H 8.381622 6.593092 7.988863 0.000000 20 H 3.317312 6.407951 4.385680 10.947965 0.000000 21 H 2.724409 5.185289 4.061475 10.343843 1.703741 22 H 6.861258 4.480846 6.495523 2.373415 9.745365 23 H 6.178199 4.693398 5.678159 2.337271 8.925494 24 H 6.434787 4.355227 6.577313 3.449506 8.746549 25 H 5.698734 4.557440 5.767649 3.430397 7.828877 26 H 2.187641 2.520652 3.076197 8.755054 4.400275 27 H 2.157933 3.203612 3.414530 8.355893 3.589203 28 H 4.685548 7.368952 3.958693 9.783990 5.431472 29 H 4.702475 7.486767 3.979950 10.883299 5.360116 30 H 4.706029 7.883243 4.414019 11.076996 4.384438 31 H 2.745595 4.044541 3.322692 6.747409 4.250851 32 H 3.742086 4.085297 4.629015 6.893281 4.839200 33 H 4.338450 4.428934 4.751929 5.451081 5.880862 34 H 3.636661 1.082050 3.717961 7.516981 6.579888 35 H 2.161130 2.894096 1.091618 7.367135 5.386881 21 22 23 24 25 21 H 0.000000 22 H 8.894527 0.000000 23 H 8.358272 1.778588 0.000000 24 H 7.808652 2.511171 3.063588 0.000000 25 H 7.193296 3.065330 2.495786 1.756279 0.000000 26 H 2.985743 6.851398 6.731566 6.247871 6.106274 27 H 2.237677 6.788039 6.464611 5.664433 5.270855 28 H 6.316071 9.080371 7.660676 9.325903 7.957417 29 H 6.172173 9.857879 8.637324 10.173382 8.997689 30 H 5.582282 10.232102 8.919474 10.152700 8.835622 31 H 3.908455 5.816296 4.896555 4.775971 3.613561 32 H 4.058902 5.887084 5.407770 4.184476 3.491051 33 H 5.407777 4.866408 4.045062 3.410673 2.107180 34 H 5.283750 5.311270 5.610002 5.358637 5.636712 35 H 4.850015 5.715706 5.049377 6.099420 5.471732 26 27 28 29 30 26 H 0.000000 27 H 1.762614 0.000000 28 H 6.807688 6.630332 0.000000 29 H 6.585650 6.773707 1.758533 0.000000 30 H 6.740681 6.492978 1.787756 1.786069 0.000000 31 H 3.942286 2.679827 5.410885 6.235082 5.741878 32 H 4.011209 2.461672 7.142065 7.846046 7.303208 33 H 5.069563 3.812148 6.772450 7.782120 7.321495 34 H 2.342665 3.569217 7.650425 7.519402 8.063361 35 H 3.169812 3.786986 4.666093 4.699409 5.357484 31 32 33 34 35 31 H 0.000000 32 H 1.774395 0.000000 33 H 1.769007 1.763449 0.000000 34 H 4.862123 4.935322 5.441375 0.000000 35 H 3.730100 4.883614 4.851423 3.060915 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.687152 -0.978719 -1.404400 2 8 0 5.237171 2.088000 0.832568 3 7 0 -3.393737 -1.538604 1.577930 4 7 0 0.472900 -1.360548 -0.263335 5 7 0 -3.928216 0.439595 0.522685 6 7 0 -2.626784 1.369105 -1.246537 7 6 0 4.237259 1.528093 0.012172 8 6 0 3.560016 0.454417 0.875912 9 6 0 -0.932164 -1.805371 -0.042576 10 6 0 -4.614722 2.542807 -0.484020 11 6 0 0.609275 -0.250091 1.991159 12 6 0 -3.669483 1.380899 -0.389520 13 6 0 -3.088592 -0.601193 0.618716 14 6 0 2.454671 -0.295760 0.191918 15 6 0 1.201553 -0.598343 0.660221 16 6 0 -1.930638 -0.682240 -0.191654 17 6 0 1.126877 -1.635008 -1.385194 18 6 0 -1.785758 0.346378 -1.122857 19 1 0 5.665150 2.818058 0.359267 20 1 0 -4.299000 -1.404348 2.016056 21 1 0 -3.137983 -2.506246 1.432453 22 1 0 4.665348 1.070406 -0.897398 23 1 0 3.493482 2.273215 -0.311434 24 1 0 4.333507 -0.246948 1.214577 25 1 0 3.166484 0.940639 1.773335 26 1 0 -1.099747 -2.628566 -0.745917 27 1 0 -0.967319 -2.228110 0.965487 28 1 0 -4.070976 3.483174 -0.342125 29 1 0 -5.058111 2.582525 -1.485293 30 1 0 -5.405590 2.458680 0.262267 31 1 0 -0.372634 0.219020 1.881664 32 1 0 0.495060 -1.140965 2.620599 33 1 0 1.260581 0.444648 2.522825 34 1 0 0.693549 -2.208924 -2.193699 35 1 0 -0.932505 0.354869 -1.803677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6635534 0.1846880 0.1727406 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1432.6716128568 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70510324 A.U. after 12 cycles Convg = 0.3378D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002983388 RMS 0.000357035 Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 9.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00238 0.00462 0.00811 0.01157 Eigenvalues --- 0.01179 0.01240 0.01431 0.01484 0.01596 Eigenvalues --- 0.01691 0.01833 0.01853 0.02047 0.02073 Eigenvalues --- 0.02125 0.02217 0.02253 0.02350 0.02813 Eigenvalues --- 0.03481 0.04000 0.04775 0.05405 0.05465 Eigenvalues --- 0.05593 0.05974 0.06576 0.07272 0.07467 Eigenvalues --- 0.07528 0.07731 0.09777 0.10308 0.11142 Eigenvalues --- 0.13209 0.13422 0.13574 0.15753 0.15978 Eigenvalues --- 0.15996 0.16006 0.16019 0.16034 0.16072 Eigenvalues --- 0.16090 0.16317 0.16394 0.16992 0.21874 Eigenvalues --- 0.22455 0.22494 0.23226 0.24175 0.24484 Eigenvalues --- 0.24971 0.25000 0.25069 0.25116 0.25241 Eigenvalues --- 0.25596 0.27382 0.28493 0.31021 0.31742 Eigenvalues --- 0.32478 0.33627 0.33975 0.34307 0.34477 Eigenvalues --- 0.34514 0.34529 0.34595 0.34678 0.34706 Eigenvalues --- 0.34711 0.34723 0.34780 0.34946 0.35250 Eigenvalues --- 0.35536 0.36312 0.39273 0.41098 0.42157 Eigenvalues --- 0.42510 0.43672 0.44090 0.46232 0.50480 Eigenvalues --- 0.51281 0.51641 0.52087 0.53335 0.53741 Eigenvalues --- 0.55627 0.61202 0.62481 0.873301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.317 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41122 -0.41122 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02914978 RMS(Int)= 0.00035540 Iteration 2 RMS(Cart)= 0.00047423 RMS(Int)= 0.00003824 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31037 0.00020 -0.00057 -0.00028 -0.00085 3.30952 R2 3.19891 0.00005 0.00044 0.00037 0.00082 3.19973 R3 2.66335 -0.00012 -0.00027 -0.00024 -0.00051 2.66284 R4 1.83232 0.00003 0.00001 0.00001 0.00002 1.83234 R5 2.59928 -0.00298 0.00163 0.00204 0.00367 2.60295 R6 1.91738 -0.00088 -0.00010 0.00010 -0.00000 1.91738 R7 1.91125 -0.00132 0.00009 -0.00004 0.00006 1.91130 R8 2.81614 0.00007 0.00113 0.00122 0.00235 2.81850 R9 2.64889 -0.00010 -0.00045 -0.00084 -0.00129 2.64760 R10 2.50813 -0.00013 -0.00016 -0.00029 -0.00045 2.50768 R11 2.52483 0.00003 0.00075 0.00086 0.00161 2.52644 R12 2.53352 0.00021 -0.00057 -0.00082 -0.00140 2.53212 R13 2.55067 -0.00024 -0.00050 -0.00074 -0.00124 2.54943 R14 2.51312 0.00014 0.00012 0.00014 0.00027 2.51338 R15 2.90151 0.00030 -0.00014 0.00031 0.00016 2.90167 R16 2.08732 0.00000 0.00003 0.00002 0.00005 2.08736 R17 2.08139 -0.00011 0.00012 -0.00006 0.00006 2.08145 R18 2.83610 -0.00045 -0.00005 -0.00041 -0.00046 2.83564 R19 2.07431 -0.00004 0.00000 -0.00001 -0.00000 2.07431 R20 2.06720 -0.00038 0.00046 -0.00049 -0.00004 2.06716 R21 2.85380 -0.00031 -0.00087 -0.00098 -0.00186 2.85194 R22 2.07046 0.00012 -0.00013 0.00005 -0.00008 2.07038 R23 2.06675 -0.00006 -0.00005 -0.00052 -0.00057 2.06618 R24 2.83612 -0.00010 -0.00037 -0.00033 -0.00070 2.83543 R25 2.07016 -0.00003 -0.00004 -0.00005 -0.00009 2.07008 R26 2.07071 -0.00002 -0.00003 0.00001 -0.00003 2.07069 R27 2.06101 -0.00002 0.00002 -0.00001 0.00000 2.06101 R28 2.83047 -0.00001 -0.00025 -0.00004 -0.00029 2.83018 R29 2.06681 0.00010 -0.00005 0.00035 0.00029 2.06710 R30 2.07259 -0.00002 -0.00000 -0.00007 -0.00007 2.07252 R31 2.06104 -0.00023 0.00012 -0.00039 -0.00027 2.06077 R32 2.67523 0.00063 -0.00029 0.00046 0.00017 2.67541 R33 2.59187 0.00034 -0.00003 0.00081 0.00078 2.59264 R34 2.63627 -0.00015 0.00000 -0.00019 -0.00018 2.63609 R35 2.04478 -0.00023 -0.00035 -0.00029 -0.00064 2.04414 R36 2.06286 -0.00026 -0.00051 -0.00035 -0.00086 2.06200 A1 1.58929 -0.00014 -0.00015 -0.00016 -0.00030 1.58898 A2 1.90512 -0.00006 -0.00007 -0.00007 -0.00014 1.90498 A3 1.99203 -0.00064 -0.00171 -0.00678 -0.00874 1.98328 A4 2.08936 0.00033 -0.00177 -0.00681 -0.00882 2.08053 A5 1.99800 -0.00015 -0.00045 -0.00699 -0.00776 1.99024 A6 2.15894 -0.00038 -0.00005 -0.00179 -0.00184 2.15710 A7 2.12711 0.00025 0.00006 0.00135 0.00142 2.12853 A8 1.99678 0.00013 0.00003 0.00039 0.00042 1.99721 A9 2.06526 -0.00001 -0.00018 -0.00030 -0.00048 2.06478 A10 2.02218 0.00019 0.00074 0.00081 0.00155 2.02373 A11 1.83722 0.00009 0.00056 0.00026 0.00082 1.83804 A12 1.94871 0.00006 0.00006 0.00063 0.00069 1.94940 A13 1.96206 0.00007 -0.00019 0.00036 0.00016 1.96223 A14 1.92243 -0.00011 -0.00032 -0.00049 -0.00081 1.92162 A15 1.91823 -0.00020 -0.00003 -0.00082 -0.00085 1.91738 A16 1.87559 0.00008 -0.00009 0.00002 -0.00007 1.87552 A17 2.00205 -0.00063 0.00015 -0.00126 -0.00111 2.00094 A18 1.88552 0.00025 -0.00061 0.00038 -0.00023 1.88529 A19 1.88532 0.00009 0.00058 -0.00015 0.00043 1.88575 A20 1.91794 0.00020 -0.00028 0.00071 0.00043 1.91837 A21 1.90827 0.00023 0.00020 0.00044 0.00064 1.90891 A22 1.85917 -0.00011 -0.00004 -0.00005 -0.00009 1.85907 A23 1.96792 -0.00031 -0.00004 -0.00138 -0.00142 1.96650 A24 1.84771 -0.00006 -0.00008 0.00015 0.00006 1.84777 A25 1.85691 0.00014 0.00018 -0.00050 -0.00033 1.85658 A26 1.97608 0.00035 -0.00072 0.00287 0.00215 1.97823 A27 1.93607 -0.00010 0.00042 -0.00205 -0.00163 1.93443 A28 1.87168 -0.00001 0.00029 0.00093 0.00122 1.87290 A29 1.92175 -0.00008 -0.00013 -0.00024 -0.00036 1.92139 A30 1.91819 -0.00006 0.00007 -0.00006 0.00002 1.91820 A31 1.93254 0.00005 0.00010 0.00021 0.00031 1.93285 A32 1.86302 0.00005 0.00019 0.00009 0.00028 1.86330 A33 1.91507 0.00003 -0.00003 0.00019 0.00016 1.91522 A34 1.91201 0.00001 -0.00020 -0.00020 -0.00040 1.91161 A35 1.94526 -0.00019 0.00047 -0.00026 0.00021 1.94547 A36 1.94151 -0.00006 0.00007 -0.00001 0.00006 1.94157 A37 1.92317 0.00030 -0.00036 0.00102 0.00066 1.92383 A38 1.88847 0.00005 -0.00035 -0.00086 -0.00121 1.88727 A39 1.88779 -0.00008 0.00036 0.00001 0.00037 1.88816 A40 1.87532 -0.00003 -0.00020 0.00007 -0.00013 1.87519 A41 2.18578 -0.00002 -0.00051 -0.00040 -0.00091 2.18487 A42 2.05608 0.00006 0.00018 0.00009 0.00027 2.05635 A43 2.04129 -0.00004 0.00033 0.00030 0.00062 2.04191 A44 2.02649 -0.00044 0.00137 0.00037 0.00174 2.02823 A45 2.14318 0.00048 -0.00183 -0.00095 -0.00278 2.14039 A46 2.11262 -0.00004 0.00047 0.00041 0.00088 2.11350 A47 2.10882 -0.00129 0.00151 -0.00169 -0.00019 2.10864 A48 1.92451 0.00007 0.00019 0.00006 0.00024 1.92475 A49 2.24922 0.00123 -0.00174 0.00176 0.00002 2.24924 A50 2.10172 -0.00092 0.00132 -0.00199 -0.00067 2.10105 A51 1.94973 -0.00018 0.00001 -0.00024 -0.00023 1.94950 A52 2.23113 0.00110 -0.00138 0.00237 0.00099 2.23212 A53 2.12572 -0.00019 -0.00067 -0.00070 -0.00137 2.12434 A54 2.14789 0.00033 0.00064 0.00080 0.00144 2.14933 A55 2.00957 -0.00015 0.00003 -0.00011 -0.00008 2.00949 A56 1.96446 0.00013 -0.00007 -0.00005 -0.00012 1.96434 A57 2.17278 -0.00007 -0.00042 -0.00032 -0.00074 2.17203 A58 2.14591 -0.00006 0.00050 0.00038 0.00088 2.14679 A59 2.16933 0.00003 -0.00059 -0.00064 -0.00123 2.16810 A60 2.01565 -0.00014 0.00010 -0.00034 -0.00024 2.01542 A61 2.09811 0.00011 0.00051 0.00093 0.00144 2.09955 D1 3.10478 0.00014 -0.00033 0.00332 0.00298 3.10776 D2 -0.00170 0.00000 0.00105 -0.00025 0.00080 -0.00091 D3 0.00260 -0.00001 -0.00083 -0.00029 -0.00112 0.00148 D4 3.13491 -0.00004 0.00066 -0.00008 0.00057 3.13548 D5 -3.07694 0.00002 -0.00126 -0.00131 -0.00257 -3.07951 D6 1.12051 0.00007 -0.00126 -0.00122 -0.00247 1.11804 D7 -0.98902 -0.00013 -0.00105 -0.00194 -0.00300 -0.99202 D8 0.14808 0.00006 -0.00759 -0.00570 -0.01338 0.13471 D9 -3.03867 0.00002 -0.00739 -0.00995 -0.01743 -3.05609 D10 2.61101 -0.00068 -0.01353 -0.03809 -0.05154 2.55948 D11 -0.57574 -0.00072 -0.01333 -0.04235 -0.05559 -0.63132 D12 1.29320 -0.00016 0.00728 -0.00147 0.00581 1.29901 D13 -2.82035 0.00004 0.00629 0.00136 0.00765 -2.81269 D14 -0.83283 0.00006 0.00666 0.00225 0.00891 -0.82391 D15 -1.81836 -0.00009 0.00564 0.00016 0.00581 -1.81255 D16 0.35128 0.00011 0.00465 0.00300 0.00765 0.35893 D17 2.33880 0.00013 0.00502 0.00389 0.00891 2.34771 D18 0.06378 -0.00008 0.00063 -0.00368 -0.00305 0.06073 D19 -3.11206 0.00004 -0.00111 0.00055 -0.00057 -3.11262 D20 -3.10582 -0.00014 0.00217 -0.00519 -0.00302 -3.10885 D21 0.00153 -0.00002 0.00042 -0.00096 -0.00054 0.00098 D22 3.11128 -0.00005 0.00191 -0.00077 0.00114 3.11242 D23 -0.02119 -0.00002 0.00045 -0.00097 -0.00052 -0.02171 D24 -0.00287 0.00002 0.00041 0.00076 0.00117 -0.00170 D25 -3.13534 0.00005 -0.00104 0.00056 -0.00048 -3.13583 D26 0.01251 0.00003 0.00105 0.00266 0.00370 0.01621 D27 -3.13840 0.00003 0.00102 0.00097 0.00199 -3.13641 D28 3.13491 -0.00000 -0.00009 -0.00316 -0.00326 3.13165 D29 0.03762 0.00002 -0.00022 0.00105 0.00083 0.03845 D30 -0.03591 -0.00004 -0.00123 -0.00311 -0.00435 -0.04026 D31 3.11493 -0.00003 -0.00121 -0.00144 -0.00265 3.11228 D32 0.00938 -0.00003 0.00064 -0.00014 0.00050 0.00987 D33 -3.11831 0.00008 -0.00136 0.00415 0.00279 -3.11552 D34 -3.13054 -0.00004 0.00014 -0.00095 -0.00080 -3.13134 D35 -0.98496 -0.00002 -0.00059 -0.00060 -0.00119 -0.98615 D36 1.01974 0.00002 -0.00065 -0.00055 -0.00120 1.01854 D37 -1.02742 0.00003 0.00038 -0.00031 0.00007 -1.02735 D38 1.11815 0.00005 -0.00035 0.00003 -0.00032 1.11784 D39 3.12285 0.00009 -0.00041 0.00009 -0.00032 3.12253 D40 1.03587 -0.00006 0.00006 -0.00108 -0.00102 1.03485 D41 -3.10174 -0.00004 -0.00067 -0.00074 -0.00141 -3.10315 D42 -1.09704 -0.00000 -0.00073 -0.00068 -0.00142 -1.09846 D43 0.85359 0.00019 0.00719 0.01063 0.01782 0.87141 D44 -2.33031 0.00032 0.00558 0.01487 0.02045 -2.30985 D45 -1.27444 0.00015 0.00810 0.01049 0.01859 -1.25586 D46 1.82484 0.00028 0.00649 0.01473 0.02122 1.84607 D47 2.97401 0.00004 0.00820 0.00989 0.01809 2.99210 D48 -0.20989 0.00017 0.00659 0.01414 0.02072 -0.18916 D49 -2.51551 0.00005 0.00678 0.02388 0.03066 -2.48486 D50 0.62242 0.00006 0.00548 0.02100 0.02648 0.64890 D51 1.67036 0.00010 0.00745 0.02260 0.03005 1.70040 D52 -1.47489 0.00011 0.00615 0.01972 0.02587 -1.44902 D53 -0.43486 -0.00006 0.00728 0.02088 0.02816 -0.40671 D54 2.70307 -0.00005 0.00598 0.01800 0.02398 2.72705 D55 2.14632 0.00002 0.00077 0.00337 0.00414 2.15045 D56 -1.00382 0.00002 0.00074 0.00183 0.00256 -1.00126 D57 -2.08939 0.00001 0.00096 0.00331 0.00427 -2.08512 D58 1.04366 0.00000 0.00093 0.00176 0.00269 1.04636 D59 0.02536 0.00001 0.00082 0.00316 0.00398 0.02934 D60 -3.12477 0.00000 0.00079 0.00161 0.00240 -3.12237 D61 -0.92250 0.00005 -0.00694 -0.00623 -0.01317 -0.93567 D62 2.25938 -0.00006 -0.00493 -0.01113 -0.01605 2.24332 D63 1.18678 -0.00005 -0.00702 -0.00750 -0.01452 1.17226 D64 -1.91453 -0.00016 -0.00500 -0.01241 -0.01741 -1.93193 D65 -3.01847 0.00007 -0.00746 -0.00675 -0.01422 -3.03268 D66 0.16341 -0.00004 -0.00544 -0.01166 -0.01710 0.14631 D67 -0.01516 -0.00001 -0.00174 -0.00201 -0.00375 -0.01891 D68 3.12981 -0.00002 -0.00054 0.00065 0.00011 3.12992 D69 3.07910 -0.00006 -0.00151 -0.00647 -0.00798 3.07112 D70 -0.05911 -0.00007 -0.00031 -0.00381 -0.00412 -0.06323 D71 0.00046 0.00001 -0.00101 0.00070 -0.00030 0.00015 D72 3.10466 0.00009 -0.00286 0.00521 0.00236 3.10702 D73 -3.10241 -0.00008 0.00043 -0.00314 -0.00271 -3.10512 D74 0.00179 0.00001 -0.00142 0.00137 -0.00004 0.00175 D75 -3.10281 0.00007 0.00129 0.00608 0.00737 -3.09543 D76 0.02426 -0.00005 0.00337 0.00159 0.00496 0.02922 D77 0.03536 0.00008 0.00007 0.00337 0.00344 0.03880 D78 -3.12077 -0.00004 0.00215 -0.00112 0.00104 -3.11973 Item Value Threshold Converged? Maximum Force 0.002983 0.002500 NO RMS Force 0.000357 0.001667 YES Maximum Displacement 0.159403 0.010000 NO RMS Displacement 0.029261 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.576391 0.000000 3 N 6.777986 9.331797 0.000000 4 N 2.520154 5.979383 4.269558 0.000000 5 N 7.022175 9.271210 2.307161 4.809867 0.000000 6 N 5.814621 8.169562 4.126253 4.249156 2.384536 7 C 3.276737 1.409116 8.314848 4.747866 8.206554 8 C 2.830425 2.342244 7.221519 3.757322 7.468514 9 C 3.956255 7.342742 2.954674 1.491483 3.784217 10 C 8.147842 9.911015 4.735837 6.409991 2.431277 11 C 4.047171 5.306654 4.167284 2.515634 4.789015 12 C 6.848403 8.988972 3.534060 4.964511 1.336934 13 C 6.121048 8.712915 1.377420 3.737572 1.339942 14 C 1.751323 3.719156 6.101422 2.294901 6.412327 15 C 2.571976 4.847358 4.741256 1.401050 5.214955 16 C 4.782036 7.742018 2.450515 2.497481 2.399851 17 C 1.693224 5.972774 5.399696 1.327006 5.781396 18 C 4.680935 7.509434 3.665852 2.966696 2.703829 19 H 5.142646 0.969630 10.061275 6.688604 9.830678 20 H 7.767663 10.143600 1.014632 5.268757 2.395774 21 H 6.670234 9.556509 1.011417 4.161725 3.172175 22 H 2.898118 2.087189 8.776247 4.882302 8.685946 23 H 3.536418 2.093579 8.024997 4.714853 7.629711 24 H 3.169780 2.533872 7.809915 4.285082 8.301616 25 H 3.744012 2.548016 6.960087 4.085280 7.194592 26 H 4.186252 8.054094 3.458574 2.078103 4.371434 27 H 4.532888 7.551359 2.577070 2.083134 4.000907 28 H 8.143286 9.437756 5.421933 6.629495 3.168949 29 H 8.531871 10.550011 5.400014 6.905157 3.145705 30 H 8.932273 10.604542 4.668067 7.019368 2.516144 31 H 4.645223 5.984661 3.458219 2.798471 3.784274 32 H 4.589081 6.018134 3.970757 2.885444 5.103437 33 H 4.414534 4.616529 5.084919 3.411774 5.534819 34 H 2.471686 6.947405 5.610873 2.120075 5.981256 35 H 3.900871 6.976283 4.591615 2.720555 3.794124 6 7 8 9 10 6 N 0.000000 7 C 6.977840 0.000000 8 C 6.620395 1.535498 0.000000 9 C 3.793753 6.144292 5.111447 0.000000 10 C 2.430832 8.882682 8.529478 5.713571 0.000000 11 C 4.873324 4.488164 3.233531 2.985129 6.408054 12 C 1.349101 7.886152 7.386656 4.213902 1.500443 13 C 2.750752 7.613179 6.711481 2.555097 3.664170 14 C 5.550236 2.555589 1.500555 3.715747 7.635621 15 C 4.721230 3.756098 2.591908 2.549474 6.698828 16 C 2.408696 6.541056 5.706744 1.509182 4.205830 17 C 4.805741 4.651173 3.923572 2.465868 7.149637 18 C 1.330025 6.250291 5.731954 2.554569 3.638343 19 H 8.565042 1.955015 3.207557 8.058403 10.268132 20 H 4.591643 9.170952 8.094144 3.962566 4.678233 21 H 4.731346 8.511184 7.339541 2.758378 5.586856 22 H 7.290938 1.104584 2.177996 6.344521 9.356590 23 H 6.248237 1.101454 2.172549 6.009155 8.061825 24 H 7.575418 2.146018 1.097675 5.640344 9.516016 25 H 6.577720 2.143595 1.093895 5.255324 8.252088 26 H 4.304528 6.804542 5.817742 1.095597 6.263480 27 H 4.536473 6.478718 5.259602 1.093378 6.172248 28 H 2.713836 8.490426 8.278389 6.152863 1.095437 29 H 2.728676 9.457471 9.188085 6.194785 1.095759 30 H 3.344025 9.631924 9.173859 6.185801 1.090639 31 H 4.042281 5.118981 4.059561 2.854922 5.371197 32 H 5.571049 5.287343 3.883145 3.077257 7.000668 33 H 5.526451 4.032393 2.828725 4.054409 6.922990 34 H 4.960956 5.603084 4.972156 2.729280 7.321433 35 H 2.051348 5.644649 5.284860 2.789388 4.481045 11 12 13 14 15 11 C 0.000000 12 C 5.152608 0.000000 13 C 3.929045 2.298173 0.000000 14 C 2.578607 6.367939 5.548286 0.000000 15 C 1.497669 5.355020 4.269675 1.371968 0.000000 16 C 3.375812 2.705625 1.415764 4.418430 3.246846 17 C 3.684977 5.746358 4.776208 2.458047 2.293870 18 C 3.999639 2.271443 2.372345 4.506002 3.626523 19 H 6.124683 9.436177 9.356294 4.474684 5.623087 20 H 4.968480 3.729077 2.011791 7.036255 5.674493 21 H 4.392162 4.316412 2.068772 6.141468 4.800986 22 H 5.143121 8.317370 8.037642 2.815836 4.142401 23 H 4.446613 7.175288 7.189614 2.813978 3.786396 24 H 3.819867 8.319044 7.440152 2.139774 3.207502 25 H 2.827714 7.181046 6.518115 2.130080 2.731881 26 H 4.004162 4.780116 3.162058 4.354190 3.374348 27 H 2.720185 4.703102 2.686277 4.002868 2.725650 28 H 6.419698 2.140176 4.309028 7.541055 6.730646 29 H 7.224146 2.138115 4.293325 8.222821 7.344777 30 H 6.791180 2.144775 3.854580 8.304731 7.269862 31 H 1.093865 4.160708 3.078861 3.330575 2.153751 32 H 1.096728 5.704271 4.096594 3.239467 2.153167 33 H 1.090511 5.803239 4.833598 2.722323 2.135788 34 H 4.620300 5.926787 4.984034 3.528038 3.315539 35 H 4.190024 3.246810 3.380964 4.031296 3.441707 16 17 18 19 20 16 C 0.000000 17 C 3.414857 0.000000 18 C 1.394959 3.530106 0.000000 19 H 8.365777 6.592642 7.996506 0.000000 20 H 3.314290 6.401252 4.382176 10.861559 0.000000 21 H 2.727971 5.204141 4.060100 10.324409 1.699499 22 H 6.843794 4.479942 6.491759 2.372764 9.681887 23 H 6.154635 4.693008 5.681217 2.338068 8.835780 24 H 6.440697 4.353608 6.602198 3.449975 8.699563 25 H 5.701655 4.557334 5.803935 3.431805 7.753900 26 H 2.188227 2.524575 3.068124 8.751939 4.421950 27 H 2.155670 3.206947 3.416606 8.344929 3.570573 28 H 4.683906 7.348806 3.957228 9.722629 5.425732 29 H 4.703377 7.491246 3.981628 10.859881 5.356273 30 H 4.706092 7.874103 4.414512 11.005341 4.380333 31 H 2.751992 4.045857 3.352434 6.720201 4.182482 32 H 3.727199 4.081582 4.638759 6.898050 4.750574 33 H 4.343827 4.428919 4.791321 5.441933 5.798428 34 H 3.633708 1.081714 3.704578 7.516782 6.593098 35 H 2.161539 2.896560 1.091162 7.408136 5.383793 21 22 23 24 25 21 H 0.000000 22 H 8.887721 0.000000 23 H 8.328659 1.778587 0.000000 24 H 7.818383 2.510258 3.063142 0.000000 25 H 7.178590 3.065219 2.496064 1.756200 0.000000 26 H 3.011475 6.850348 6.723467 6.252009 6.103596 27 H 2.246744 6.782091 6.442997 5.672524 5.261323 28 H 6.310029 9.015928 7.595844 9.311317 7.951944 29 H 6.153864 9.832984 8.612864 10.179897 9.009635 30 H 5.569878 10.170082 8.846608 10.128764 8.807123 31 H 3.898321 5.792947 4.855466 4.784422 3.607082 32 H 4.025149 5.893358 5.393684 4.215829 3.496337 33 H 5.386420 4.858822 4.025337 3.422184 2.105230 34 H 5.311275 5.310550 5.611059 5.355413 5.636376 35 H 4.851514 5.738760 5.091185 6.147247 5.540128 26 27 28 29 30 26 H 0.000000 27 H 1.763128 0.000000 28 H 6.806709 6.626465 0.000000 29 H 6.592615 6.768535 1.758665 0.000000 30 H 6.750318 6.484978 1.787818 1.785804 0.000000 31 H 3.948511 2.682614 5.404010 6.229953 5.712675 32 H 3.992628 2.438653 7.130498 7.828606 7.266141 33 H 5.065855 3.801108 6.778660 7.791519 7.297331 34 H 2.349339 3.575293 7.630226 7.524877 8.062013 35 H 3.154604 3.794334 4.662679 4.700687 5.356895 31 32 33 34 35 31 H 0.000000 32 H 1.773715 0.000000 33 H 1.769256 1.763218 0.000000 34 H 4.864733 4.929554 5.441283 0.000000 35 H 3.779056 4.914500 4.918011 3.038005 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.688031 -0.984733 -1.402279 2 8 0 5.211475 2.113472 0.828575 3 7 0 -3.353508 -1.504188 1.626099 4 7 0 0.473604 -1.367472 -0.261666 5 7 0 -3.905438 0.454233 0.538465 6 7 0 -2.642301 1.335377 -1.281997 7 6 0 4.210961 1.547790 0.013356 8 6 0 3.555564 0.457555 0.873353 9 6 0 -0.931757 -1.814075 -0.037990 10 6 0 -4.601249 2.541332 -0.496416 11 6 0 0.604086 -0.250243 1.988488 12 6 0 -3.662448 1.374844 -0.400058 13 6 0 -3.069688 -0.588478 0.637054 14 6 0 2.453102 -0.298590 0.191820 15 6 0 1.199900 -0.602377 0.660324 16 6 0 -1.930423 -0.693780 -0.196837 17 6 0 1.128039 -1.642799 -1.382761 18 6 0 -1.803181 0.311200 -1.155865 19 1 0 5.626692 2.851650 0.356484 20 1 0 -4.242040 -1.341532 2.088194 21 1 0 -3.143567 -2.481060 1.469218 22 1 0 4.635165 1.103344 -0.904591 23 1 0 3.454031 2.285706 -0.296058 24 1 0 4.341050 -0.237500 1.197082 25 1 0 3.165315 0.929778 1.779619 26 1 0 -1.096530 -2.644410 -0.733495 27 1 0 -0.966929 -2.225779 0.974303 28 1 0 -4.046687 3.480228 -0.391933 29 1 0 -5.071831 2.560741 -1.485792 30 1 0 -5.372100 2.481375 0.272798 31 1 0 -0.372002 0.230206 1.874643 32 1 0 0.474993 -1.141179 2.614891 33 1 0 1.260089 0.435114 2.526223 34 1 0 0.696970 -2.219269 -2.190206 35 1 0 -0.966855 0.300630 -1.856637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6584441 0.1855005 0.1737050 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1433.2755017135 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70519163 A.U. after 12 cycles Convg = 0.4213D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002801505 RMS 0.000318027 Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 1.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00081 0.00238 0.00246 0.00805 0.01164 Eigenvalues --- 0.01208 0.01262 0.01442 0.01489 0.01537 Eigenvalues --- 0.01675 0.01846 0.01875 0.02047 0.02096 Eigenvalues --- 0.02120 0.02253 0.02269 0.02369 0.02809 Eigenvalues --- 0.03485 0.04013 0.04807 0.05410 0.05466 Eigenvalues --- 0.05578 0.05977 0.06590 0.07276 0.07458 Eigenvalues --- 0.07527 0.07731 0.09769 0.10297 0.11128 Eigenvalues --- 0.13196 0.13409 0.13591 0.15785 0.15965 Eigenvalues --- 0.15997 0.16011 0.16022 0.16032 0.16073 Eigenvalues --- 0.16119 0.16313 0.16439 0.16773 0.21851 Eigenvalues --- 0.22407 0.22562 0.23290 0.24183 0.24756 Eigenvalues --- 0.24967 0.25037 0.25074 0.25138 0.25541 Eigenvalues --- 0.25557 0.27397 0.28465 0.30237 0.31916 Eigenvalues --- 0.32506 0.33887 0.34083 0.34307 0.34461 Eigenvalues --- 0.34513 0.34530 0.34577 0.34675 0.34707 Eigenvalues --- 0.34711 0.34729 0.34784 0.34972 0.35220 Eigenvalues --- 0.35751 0.36146 0.39298 0.40964 0.42151 Eigenvalues --- 0.42172 0.43770 0.44093 0.46283 0.50846 Eigenvalues --- 0.51303 0.51698 0.52186 0.53509 0.53862 Eigenvalues --- 0.55507 0.61207 0.62926 0.731511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.709 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.18017 -1.18017 Cosine: 0.709 > 0.500 Length: 1.418 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.07105741 RMS(Int)= 0.00275343 Iteration 2 RMS(Cart)= 0.00405022 RMS(Int)= 0.00007002 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00006980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30952 0.00034 -0.00100 -0.00055 -0.00155 3.30797 R2 3.19973 -0.00015 0.00097 -0.00087 0.00009 3.19982 R3 2.66284 -0.00001 -0.00060 0.00045 -0.00015 2.66269 R4 1.83234 0.00001 0.00002 0.00002 0.00004 1.83237 R5 2.60295 -0.00280 0.00433 -0.00295 0.00138 2.60433 R6 1.91738 -0.00051 -0.00000 -0.00049 -0.00049 1.91688 R7 1.91130 -0.00084 0.00007 -0.00083 -0.00077 1.91053 R8 2.81850 -0.00017 0.00278 -0.00131 0.00147 2.81997 R9 2.64760 0.00045 -0.00152 0.00071 -0.00081 2.64679 R10 2.50768 -0.00003 -0.00053 0.00045 -0.00008 2.50759 R11 2.52644 -0.00025 0.00190 0.00002 0.00192 2.52836 R12 2.53212 0.00040 -0.00165 0.00040 -0.00125 2.53087 R13 2.54943 0.00005 -0.00146 -0.00034 -0.00179 2.54764 R14 2.51338 0.00011 0.00032 0.00067 0.00098 2.51437 R15 2.90167 0.00036 0.00019 0.00182 0.00201 2.90369 R16 2.08736 -0.00003 0.00005 -0.00068 -0.00062 2.08674 R17 2.08145 -0.00011 0.00007 -0.00006 0.00001 2.08146 R18 2.83564 -0.00034 -0.00055 -0.00040 -0.00094 2.83469 R19 2.07431 -0.00006 -0.00000 -0.00060 -0.00060 2.07370 R20 2.06716 -0.00040 -0.00004 -0.00046 -0.00051 2.06665 R21 2.85194 0.00010 -0.00219 0.00069 -0.00151 2.85043 R22 2.07038 0.00007 -0.00009 0.00012 0.00003 2.07040 R23 2.06618 -0.00005 -0.00067 0.00011 -0.00056 2.06563 R24 2.83543 0.00006 -0.00082 0.00039 -0.00043 2.83499 R25 2.07008 -0.00000 -0.00010 0.00007 -0.00004 2.07004 R26 2.07069 -0.00000 -0.00003 0.00001 -0.00002 2.07066 R27 2.06101 -0.00002 0.00000 -0.00003 -0.00003 2.06098 R28 2.83018 0.00007 -0.00034 0.00007 -0.00027 2.82992 R29 2.06710 0.00002 0.00035 0.00012 0.00047 2.06757 R30 2.07252 -0.00004 -0.00009 -0.00021 -0.00029 2.07222 R31 2.06077 -0.00016 -0.00032 -0.00011 -0.00043 2.06034 R32 2.67541 0.00042 0.00020 0.00086 0.00107 2.67647 R33 2.59264 0.00008 0.00092 -0.00035 0.00057 2.59322 R34 2.63609 -0.00007 -0.00022 -0.00055 -0.00076 2.63533 R35 2.04414 0.00001 -0.00075 0.00027 -0.00048 2.04366 R36 2.06200 0.00006 -0.00102 0.00036 -0.00066 2.06134 A1 1.58898 0.00003 -0.00036 0.00046 0.00011 1.58909 A2 1.90498 -0.00003 -0.00017 -0.00041 -0.00058 1.90440 A3 1.98328 -0.00051 -0.01032 0.00023 -0.01053 1.97275 A4 2.08053 0.00038 -0.01041 0.00547 -0.00537 2.07516 A5 1.99024 -0.00024 -0.00916 0.00224 -0.00750 1.98274 A6 2.15710 0.00001 -0.00217 0.00106 -0.00111 2.15600 A7 2.12853 -0.00007 0.00167 -0.00120 0.00047 2.12899 A8 1.99721 0.00006 0.00050 0.00010 0.00060 1.99781 A9 2.06478 0.00000 -0.00056 -0.00007 -0.00064 2.06415 A10 2.02373 -0.00002 0.00183 -0.00015 0.00168 2.02540 A11 1.83804 -0.00002 0.00097 -0.00016 0.00081 1.83885 A12 1.94940 0.00006 0.00082 0.00121 0.00203 1.95143 A13 1.96223 0.00008 0.00019 -0.00011 0.00008 1.96231 A14 1.92162 -0.00004 -0.00095 -0.00078 -0.00173 1.91989 A15 1.91738 -0.00012 -0.00100 -0.00044 -0.00145 1.91593 A16 1.87552 0.00005 -0.00008 0.00022 0.00014 1.87566 A17 2.00094 -0.00058 -0.00131 -0.00391 -0.00523 1.99571 A18 1.88529 0.00026 -0.00027 0.00152 0.00125 1.88654 A19 1.88575 0.00008 0.00051 0.00105 0.00156 1.88731 A20 1.91837 0.00019 0.00050 0.00188 0.00239 1.92076 A21 1.90891 0.00019 0.00075 0.00029 0.00105 1.90996 A22 1.85907 -0.00011 -0.00011 -0.00064 -0.00076 1.85832 A23 1.96650 -0.00009 -0.00167 0.00096 -0.00072 1.96578 A24 1.84777 -0.00015 0.00008 -0.00018 -0.00010 1.84767 A25 1.85658 0.00013 -0.00039 0.00130 0.00091 1.85749 A26 1.97823 0.00026 0.00253 -0.00103 0.00150 1.97973 A27 1.93443 -0.00014 -0.00193 -0.00014 -0.00207 1.93237 A28 1.87290 -0.00001 0.00144 -0.00084 0.00059 1.87349 A29 1.92139 -0.00000 -0.00043 0.00000 -0.00042 1.92097 A30 1.91820 -0.00006 0.00002 -0.00003 -0.00001 1.91819 A31 1.93285 0.00001 0.00036 0.00018 0.00054 1.93339 A32 1.86330 0.00001 0.00033 -0.00020 0.00012 1.86342 A33 1.91522 0.00002 0.00019 -0.00012 0.00007 1.91529 A34 1.91161 0.00002 -0.00048 0.00016 -0.00032 1.91129 A35 1.94547 -0.00021 0.00025 -0.00134 -0.00109 1.94438 A36 1.94157 -0.00001 0.00007 0.00115 0.00122 1.94279 A37 1.92383 0.00023 0.00078 0.00001 0.00078 1.92462 A38 1.88727 0.00008 -0.00142 -0.00011 -0.00153 1.88573 A39 1.88816 -0.00007 0.00044 -0.00027 0.00017 1.88833 A40 1.87519 -0.00001 -0.00015 0.00059 0.00044 1.87563 A41 2.18487 0.00009 -0.00107 0.00024 -0.00084 2.18404 A42 2.05635 -0.00000 0.00032 -0.00017 0.00015 2.05650 A43 2.04191 -0.00009 0.00074 -0.00006 0.00068 2.04259 A44 2.02823 -0.00042 0.00205 0.00032 0.00236 2.03059 A45 2.14039 0.00049 -0.00329 -0.00022 -0.00351 2.13688 A46 2.11350 -0.00007 0.00104 0.00004 0.00107 2.11457 A47 2.10864 -0.00135 -0.00022 -0.00408 -0.00433 2.10431 A48 1.92475 0.00002 0.00028 0.00017 0.00045 1.92519 A49 2.24924 0.00133 0.00003 0.00420 0.00420 2.25344 A50 2.10105 -0.00072 -0.00079 -0.00031 -0.00112 2.09994 A51 1.94950 -0.00017 -0.00027 -0.00039 -0.00066 1.94884 A52 2.23212 0.00089 0.00116 0.00082 0.00197 2.23409 A53 2.12434 0.00001 -0.00162 -0.00250 -0.00412 2.12023 A54 2.14933 0.00013 0.00169 0.00278 0.00447 2.15380 A55 2.00949 -0.00014 -0.00010 -0.00025 -0.00035 2.00914 A56 1.96434 0.00007 -0.00015 -0.00034 -0.00049 1.96384 A57 2.17203 0.00004 -0.00088 0.00084 -0.00004 2.17199 A58 2.14679 -0.00011 0.00104 -0.00048 0.00056 2.14734 A59 2.16810 0.00014 -0.00145 0.00039 -0.00107 2.16703 A60 2.01542 -0.00012 -0.00028 -0.00074 -0.00102 2.01439 A61 2.09955 -0.00002 0.00170 0.00041 0.00211 2.10167 D1 3.10776 0.00010 0.00352 0.00752 0.01100 3.11876 D2 -0.00091 -0.00004 0.00094 -0.00103 -0.00009 -0.00099 D3 0.00148 0.00005 -0.00132 0.00091 -0.00041 0.00107 D4 3.13548 -0.00001 0.00068 0.00285 0.00353 3.13901 D5 -3.07951 0.00002 -0.00303 -0.00731 -0.01034 -3.08985 D6 1.11804 0.00006 -0.00292 -0.00693 -0.00985 1.10819 D7 -0.99202 -0.00010 -0.00354 -0.00801 -0.01155 -1.00357 D8 0.13471 0.00020 -0.01579 -0.00175 -0.01771 0.11700 D9 -3.05609 0.00018 -0.02057 0.00133 -0.01941 -3.07550 D10 2.55948 -0.00042 -0.06082 0.00962 -0.05103 2.50845 D11 -0.63132 -0.00043 -0.06560 0.01270 -0.05273 -0.68405 D12 1.29901 -0.00017 0.00685 0.01032 0.01717 1.31618 D13 -2.81269 -0.00001 0.00903 0.00951 0.01854 -2.79416 D14 -0.82391 -0.00003 0.01052 0.00904 0.01956 -0.80435 D15 -1.81255 -0.00012 0.00685 0.01197 0.01882 -1.79373 D16 0.35893 0.00004 0.00903 0.01115 0.02018 0.37911 D17 2.34771 0.00002 0.01052 0.01069 0.02121 2.36892 D18 0.06073 -0.00006 -0.00359 -0.00251 -0.00610 0.05463 D19 -3.11262 0.00006 -0.00067 0.00133 0.00065 -3.11197 D20 -3.10885 -0.00010 -0.00357 -0.00407 -0.00764 -3.11648 D21 0.00098 0.00001 -0.00064 -0.00023 -0.00088 0.00010 D22 3.11242 -0.00009 0.00134 -0.00207 -0.00072 3.11170 D23 -0.02171 -0.00003 -0.00061 -0.00398 -0.00459 -0.02630 D24 -0.00170 -0.00004 0.00138 -0.00057 0.00082 -0.00088 D25 -3.13583 0.00001 -0.00057 -0.00249 -0.00306 -3.13889 D26 0.01621 -0.00001 0.00437 -0.00146 0.00290 0.01911 D27 -3.13641 0.00001 0.00235 -0.00045 0.00189 -3.13452 D28 3.13165 0.00003 -0.00385 0.00151 -0.00235 3.12930 D29 0.03845 0.00003 0.00098 -0.00151 -0.00054 0.03791 D30 -0.04026 -0.00000 -0.00513 0.00228 -0.00285 -0.04310 D31 3.11228 -0.00002 -0.00313 0.00129 -0.00184 3.11044 D32 0.00987 -0.00001 0.00059 -0.00015 0.00044 0.01031 D33 -3.11552 0.00003 0.00329 -0.00454 -0.00125 -3.11677 D34 -3.13134 -0.00005 -0.00095 -0.00548 -0.00643 -3.13777 D35 -0.98615 -0.00000 -0.00141 -0.00457 -0.00597 -0.99213 D36 1.01854 0.00004 -0.00142 -0.00401 -0.00542 1.01312 D37 -1.02735 -0.00002 0.00008 -0.00455 -0.00446 -1.03181 D38 1.11784 0.00003 -0.00037 -0.00363 -0.00400 1.11383 D39 3.12253 0.00007 -0.00038 -0.00307 -0.00345 3.11908 D40 1.03485 -0.00006 -0.00121 -0.00501 -0.00622 1.02863 D41 -3.10315 -0.00002 -0.00166 -0.00410 -0.00576 -3.10891 D42 -1.09846 0.00003 -0.00167 -0.00354 -0.00521 -1.10367 D43 0.87141 0.00020 0.02103 0.09520 0.11623 0.98764 D44 -2.30985 0.00032 0.02414 0.10537 0.12951 -2.18034 D45 -1.25586 0.00013 0.02194 0.09455 0.11649 -1.13936 D46 1.84607 0.00025 0.02505 0.10472 0.12977 1.97583 D47 2.99210 0.00004 0.02135 0.09407 0.11542 3.10752 D48 -0.18916 0.00017 0.02446 0.10424 0.12870 -0.06047 D49 -2.48486 -0.00001 0.03618 -0.02599 0.01018 -2.47468 D50 0.64890 0.00003 0.03125 -0.02120 0.01004 0.65895 D51 1.70040 0.00007 0.03546 -0.02571 0.00974 1.71015 D52 -1.44902 0.00010 0.03053 -0.02092 0.00961 -1.43942 D53 -0.40671 -0.00000 0.03323 -0.02380 0.00943 -0.39727 D54 2.72705 0.00003 0.02830 -0.01901 0.00929 2.73635 D55 2.15045 0.00002 0.00488 -0.00211 0.00277 2.15322 D56 -1.00126 0.00004 0.00303 -0.00119 0.00183 -0.99942 D57 -2.08512 -0.00001 0.00504 -0.00238 0.00266 -2.08246 D58 1.04636 0.00001 0.00318 -0.00146 0.00172 1.04808 D59 0.02934 -0.00001 0.00469 -0.00209 0.00261 0.03195 D60 -3.12237 0.00001 0.00284 -0.00117 0.00167 -3.12070 D61 -0.93567 0.00003 -0.01554 -0.01833 -0.03387 -0.96954 D62 2.24332 -0.00007 -0.01895 -0.02282 -0.04177 2.20155 D63 1.17226 -0.00003 -0.01714 -0.01860 -0.03573 1.13653 D64 -1.93193 -0.00013 -0.02054 -0.02309 -0.04364 -1.97557 D65 -3.03268 0.00010 -0.01678 -0.01712 -0.03389 -3.06657 D66 0.14631 -0.00000 -0.02018 -0.02161 -0.04179 0.10451 D67 -0.01891 0.00003 -0.00442 0.00452 0.00009 -0.01882 D68 3.12992 -0.00001 0.00013 0.00007 0.00020 3.13012 D69 3.07112 0.00000 -0.00941 0.00775 -0.00166 3.06947 D70 -0.06323 -0.00003 -0.00486 0.00331 -0.00155 -0.06478 D71 0.00015 0.00003 -0.00036 0.00089 0.00054 0.00069 D72 3.10702 0.00011 0.00279 0.00506 0.00786 3.11489 D73 -3.10512 -0.00006 -0.00320 -0.00832 -0.01155 -3.11667 D74 0.00175 0.00003 -0.00005 -0.00415 -0.00422 -0.00247 D75 -3.09543 -0.00000 0.00870 -0.00697 0.00173 -3.09370 D76 0.02922 -0.00005 0.00586 -0.00239 0.00347 0.03269 D77 0.03880 0.00003 0.00406 -0.00248 0.00158 0.04038 D78 -3.11973 -0.00001 0.00122 0.00210 0.00332 -3.11641 Item Value Threshold Converged? Maximum Force 0.002802 0.002500 NO RMS Force 0.000318 0.001667 YES Maximum Displacement 0.350976 0.010000 NO RMS Displacement 0.071642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.603097 0.000000 3 N 6.763593 9.247584 0.000000 4 N 2.519752 5.961868 4.256904 0.000000 5 N 7.013302 9.179862 2.308919 4.806836 0.000000 6 N 5.812736 8.104722 4.125660 4.254866 2.384077 7 C 3.324258 1.409036 8.208071 4.719898 8.087462 8 C 2.825815 2.343771 7.203138 3.757485 7.468198 9 C 3.956854 7.313237 2.945823 1.492262 3.781722 10 C 8.139930 9.810079 4.738474 6.410621 2.432037 11 C 4.047363 5.259503 4.141662 2.514339 4.793482 12 C 6.841735 8.901770 3.536087 4.965581 1.337950 13 C 6.112414 8.635636 1.378150 3.733008 1.339280 14 C 1.750503 3.717412 6.082643 2.294278 6.411120 15 C 2.571890 4.822157 4.722302 1.400622 5.216887 16 C 4.776298 7.686955 2.449292 2.496864 2.400501 17 C 1.693271 5.976363 5.389397 1.326962 5.771674 18 C 4.679617 7.461019 3.665074 2.973436 2.704767 19 H 5.184364 0.969649 9.938324 6.660169 9.687230 20 H 7.748533 10.036642 1.014371 5.252824 2.387484 21 H 6.684328 9.522072 1.011010 4.175149 3.161241 22 H 2.946019 2.088267 8.672895 4.855213 8.534565 23 H 3.621967 2.093569 7.838138 4.658662 7.440468 24 H 3.112655 2.539428 7.863910 4.309379 8.351258 25 H 3.745362 2.548487 6.942415 4.084665 7.239738 26 H 4.189129 8.039088 3.456650 2.078708 4.373241 27 H 4.536710 7.520247 2.559056 2.084272 3.992110 28 H 8.130011 9.326711 5.424325 6.628100 3.170339 29 H 8.531329 10.464322 5.402214 6.910249 3.145558 30 H 8.921866 10.490889 4.671979 7.017551 2.517215 31 H 4.638173 5.886041 3.461891 2.808222 3.802404 32 H 4.597798 6.017716 3.907083 2.870953 5.072804 33 H 4.414838 4.563560 5.063648 3.412100 5.560990 34 H 2.471495 6.954905 5.605614 2.120136 5.969203 35 H 3.908366 6.954861 4.591105 2.736628 3.794651 6 7 8 9 10 6 N 0.000000 7 C 6.885466 0.000000 8 C 6.641182 1.536564 0.000000 9 C 3.794835 6.099700 5.112820 0.000000 10 C 2.430341 8.752763 8.539090 5.713001 0.000000 11 C 4.904041 4.414799 3.240671 2.982039 6.427547 12 C 1.348152 7.770095 7.396142 4.213642 1.500213 13 C 2.749259 7.510648 6.707599 2.551949 3.663863 14 C 5.568852 2.551781 1.500056 3.715665 7.643834 15 C 4.744029 3.714204 2.594314 2.549035 6.711204 16 C 2.408114 6.462882 5.711025 1.508384 4.206198 17 C 4.795947 4.657063 3.921771 2.466839 7.138140 18 C 1.330546 6.177449 5.751194 2.556584 3.638998 19 H 8.451766 1.954578 3.209062 8.009968 10.102586 20 H 4.583602 9.042147 8.064231 3.953585 4.671514 21 H 4.724567 8.455580 7.355491 2.769395 5.574695 22 H 7.131906 1.104255 2.177420 6.302101 9.161107 23 H 6.122679 1.101461 2.172431 5.919208 7.878120 24 H 7.607286 2.147650 1.097356 5.681853 9.554235 25 H 6.675228 2.145490 1.093626 5.254996 8.341987 26 H 4.305372 6.781135 5.817401 1.095611 6.266065 27 H 4.534705 6.431192 5.259291 1.093082 6.166344 28 H 2.712586 8.348116 8.288358 6.151300 1.095417 29 H 2.729159 9.345601 9.205376 6.195955 1.095748 30 H 3.343551 9.489850 9.175797 6.184595 1.090626 31 H 4.074980 4.992148 4.044008 2.876812 5.390632 32 H 5.568504 5.258556 3.918818 3.043877 6.988279 33 H 5.590176 3.955416 2.834191 4.054285 6.976729 34 H 4.939591 5.615227 4.969648 2.730748 7.302859 35 H 2.050871 5.603903 5.318290 2.795665 4.480128 11 12 13 14 15 11 C 0.000000 12 C 5.171518 0.000000 13 C 3.926328 2.298039 0.000000 14 C 2.579989 6.375987 5.543355 0.000000 15 C 1.497528 5.367328 4.266844 1.372272 0.000000 16 C 3.385726 2.706255 1.416329 4.421222 3.253352 17 C 3.684403 5.735878 4.767837 2.457620 2.293913 18 C 4.028991 2.272266 2.372219 4.523859 3.649602 19 H 6.049876 9.293651 9.237070 4.471484 5.583715 20 H 4.930779 3.722094 2.005506 7.008932 5.647552 21 H 4.399132 4.307215 2.065935 6.154136 4.812604 22 H 5.084028 8.147382 7.918290 2.811250 4.105902 23 H 4.294393 7.004269 7.017920 2.805182 3.702378 24 H 3.909033 8.359567 7.490803 2.140822 3.252669 25 H 2.824723 7.258564 6.540310 2.130203 2.730531 26 H 3.997608 4.782434 3.163669 4.353170 3.371804 27 H 2.706094 4.698105 2.677352 4.000090 2.719394 28 H 6.444831 2.139653 4.308589 7.548666 6.744068 29 H 7.247070 2.137896 4.292801 8.238515 7.362747 30 H 6.801917 2.144949 3.854887 8.306407 7.275729 31 H 1.094112 4.185192 3.098224 3.320134 2.153041 32 H 1.096574 5.689531 4.057559 3.255175 2.153794 33 H 1.090284 5.852203 4.845160 2.723075 2.136057 34 H 4.619304 5.909585 4.975472 3.527322 3.315389 35 H 4.231138 3.246408 3.381353 4.064182 3.478818 16 17 18 19 20 16 C 0.000000 17 C 3.406106 0.000000 18 C 1.394555 3.520460 0.000000 19 H 8.277344 6.597545 7.910831 0.000000 20 H 3.309330 6.389317 4.376125 10.710084 0.000000 21 H 2.733136 5.218222 4.059897 10.257722 1.694792 22 H 6.742819 4.483533 6.366698 2.370228 9.556756 23 H 6.025900 4.703745 5.578406 2.341485 8.620004 24 H 6.481588 4.340376 6.633086 3.452828 8.747748 25 H 5.736454 4.558292 5.883107 3.435653 7.725090 26 H 2.188572 2.529133 3.068071 8.726074 4.424513 27 H 2.153264 3.213587 3.417444 8.293585 3.552125 28 H 4.683099 7.332092 3.956522 9.540136 5.416947 29 H 4.704426 7.484757 3.983210 10.713582 5.351676 30 H 4.706979 7.862585 4.415459 10.824073 4.374743 31 H 2.782287 4.049640 3.389243 6.581179 4.169258 32 H 3.702940 4.075199 4.635103 6.872090 4.677652 33 H 4.368531 4.429620 4.846217 5.362606 5.763128 34 H 3.620974 1.081461 3.682982 7.528375 6.589310 35 H 2.162171 2.890805 1.090815 7.357269 5.378604 21 22 23 24 25 21 H 0.000000 22 H 8.843991 0.000000 23 H 8.195429 1.778415 0.000000 24 H 7.907413 2.508943 3.063661 0.000000 25 H 7.181985 3.065406 2.499006 1.755234 0.000000 26 H 3.019614 6.834088 6.668317 6.278723 6.094994 27 H 2.260708 6.754118 6.331404 5.737130 5.237287 28 H 6.303293 8.796901 7.400343 9.345736 8.056278 29 H 6.136187 9.648874 8.462452 10.214398 9.109347 30 H 5.556927 9.972254 8.638645 10.171929 8.880455 31 H 3.935247 5.668778 4.639320 4.846672 3.606792 32 H 3.995917 5.892593 5.275313 4.355805 3.491662 33 H 5.392423 4.797864 3.872630 3.509198 2.102893 34 H 5.325254 5.320089 5.634879 5.334483 5.637517 35 H 4.854810 5.633992 5.047244 6.170290 5.638007 26 27 28 29 30 26 H 0.000000 27 H 1.763286 0.000000 28 H 6.807096 6.621482 0.000000 29 H 6.596731 6.763495 1.758720 0.000000 30 H 6.753853 6.477324 1.787835 1.785583 0.000000 31 H 3.969872 2.698397 5.421899 6.253770 5.725442 32 H 3.953991 2.393190 7.129222 7.816071 7.245466 33 H 5.059845 3.782717 6.843006 7.849675 7.338363 34 H 2.357338 3.585155 7.604855 7.509839 8.046270 35 H 3.155104 3.801385 4.660288 4.700470 5.356445 31 32 33 34 35 31 H 0.000000 32 H 1.772804 0.000000 33 H 1.769379 1.763197 0.000000 34 H 4.872106 4.917823 5.441960 0.000000 35 H 3.820655 4.925931 4.985536 3.012246 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.688382 -1.014344 -1.408846 2 8 0 5.130849 2.191906 0.814398 3 7 0 -3.318048 -1.469620 1.667142 4 7 0 0.481386 -1.384659 -0.250751 5 7 0 -3.881774 0.468428 0.545854 6 7 0 -2.640329 1.305747 -1.309284 7 6 0 4.105899 1.625502 0.030788 8 6 0 3.580262 0.434676 0.847284 9 6 0 -0.925613 -1.822414 -0.015017 10 6 0 -4.581553 2.538213 -0.522370 11 6 0 0.629584 -0.259948 1.993122 12 6 0 -3.647169 1.369438 -0.415007 13 6 0 -3.048245 -0.574171 0.654880 14 6 0 2.469683 -0.326500 0.185928 15 6 0 1.218310 -0.622852 0.664855 16 6 0 -1.919450 -0.701468 -0.191055 17 6 0 1.124986 -1.663919 -1.377081 18 6 0 -1.802091 0.281424 -1.173365 19 1 0 5.471924 2.982212 0.367965 20 1 0 -4.192618 -1.277894 2.143920 21 1 0 -3.152205 -2.453813 1.505894 22 1 0 4.482302 1.276390 -0.946873 23 1 0 3.285800 2.334344 -0.164649 24 1 0 4.424208 -0.235364 1.054631 25 1 0 3.237562 0.810535 1.815429 26 1 0 -1.094793 -2.665300 -0.694196 27 1 0 -0.960794 -2.213734 1.005012 28 1 0 -4.020485 3.476026 -0.447205 29 1 0 -5.067417 2.538403 -1.504511 30 1 0 -5.340841 2.499573 0.259586 31 1 0 -0.326359 0.259590 1.877653 32 1 0 0.459951 -1.150176 2.610530 33 1 0 1.308364 0.393927 2.541232 34 1 0 0.685886 -2.240885 -2.179489 35 1 0 -0.977651 0.253261 -1.887077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6460854 0.1876530 0.1752167 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1434.0108895227 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70533170 A.U. after 12 cycles Convg = 0.5019D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001703995 RMS 0.000257377 Step number 20 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00061 0.00220 0.00239 0.00812 0.01163 Eigenvalues --- 0.01216 0.01339 0.01427 0.01498 0.01567 Eigenvalues --- 0.01674 0.01832 0.01859 0.02049 0.02093 Eigenvalues --- 0.02155 0.02250 0.02265 0.02434 0.02823 Eigenvalues --- 0.03493 0.04017 0.04755 0.05443 0.05470 Eigenvalues --- 0.05578 0.05982 0.06589 0.07284 0.07440 Eigenvalues --- 0.07525 0.07730 0.09725 0.10290 0.11115 Eigenvalues --- 0.13163 0.13383 0.13619 0.15787 0.15861 Eigenvalues --- 0.15995 0.16006 0.16018 0.16037 0.16063 Eigenvalues --- 0.16107 0.16318 0.16430 0.16932 0.21856 Eigenvalues --- 0.22386 0.22581 0.23230 0.24173 0.24808 Eigenvalues --- 0.24905 0.25060 0.25075 0.25209 0.25240 Eigenvalues --- 0.25586 0.27428 0.28472 0.29152 0.31839 Eigenvalues --- 0.32576 0.33884 0.34055 0.34299 0.34449 Eigenvalues --- 0.34514 0.34532 0.34572 0.34674 0.34707 Eigenvalues --- 0.34711 0.34728 0.34781 0.34958 0.35199 Eigenvalues --- 0.35456 0.36077 0.38670 0.40950 0.42143 Eigenvalues --- 0.42174 0.43895 0.44095 0.45769 0.50767 Eigenvalues --- 0.51307 0.51742 0.52249 0.53462 0.54283 Eigenvalues --- 0.55557 0.61210 0.63170 0.706031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.326 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.24808 -2.18795 -0.08541 0.96015 0.56712 DIIS coeff's: -0.50200 Cosine: 0.894 > 0.500 Length: 1.828 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.07168647 RMS(Int)= 0.00239491 Iteration 2 RMS(Cart)= 0.00363716 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00003130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30797 0.00064 0.00053 0.00111 0.00166 3.30963 R2 3.19982 -0.00021 -0.00122 0.00005 -0.00118 3.19863 R3 2.66269 0.00006 0.00041 0.00008 0.00049 2.66318 R4 1.83237 -0.00001 0.00004 -0.00004 0.00000 1.83237 R5 2.60433 -0.00170 -0.00310 -0.00056 -0.00365 2.60067 R6 1.91688 0.00013 0.00023 0.00001 0.00023 1.91711 R7 1.91053 -0.00002 -0.00050 0.00028 -0.00021 1.91032 R8 2.81997 -0.00042 -0.00188 -0.00033 -0.00221 2.81776 R9 2.64679 0.00085 0.00127 0.00110 0.00238 2.64917 R10 2.50759 0.00006 0.00046 0.00025 0.00069 2.50828 R11 2.52836 -0.00062 -0.00059 -0.00036 -0.00095 2.52741 R12 2.53087 0.00043 0.00093 0.00010 0.00103 2.53190 R13 2.54764 0.00045 0.00005 0.00045 0.00049 2.54813 R14 2.51437 -0.00011 0.00049 -0.00017 0.00032 2.51469 R15 2.90369 0.00032 0.00250 0.00039 0.00288 2.90657 R16 2.08674 -0.00002 -0.00068 -0.00013 -0.00081 2.08593 R17 2.08146 -0.00004 -0.00030 0.00033 0.00003 2.08149 R18 2.83469 -0.00016 -0.00061 -0.00026 -0.00087 2.83383 R19 2.07370 -0.00008 -0.00068 -0.00034 -0.00102 2.07268 R20 2.06665 -0.00034 -0.00124 0.00047 -0.00077 2.06588 R21 2.85043 0.00041 0.00149 -0.00011 0.00138 2.85181 R22 2.07040 0.00006 0.00024 0.00003 0.00027 2.07068 R23 2.06563 -0.00004 -0.00026 0.00040 0.00015 2.06577 R24 2.83499 0.00017 0.00076 -0.00006 0.00070 2.83569 R25 2.07004 0.00000 0.00007 -0.00004 0.00003 2.07006 R26 2.07066 0.00001 0.00004 -0.00001 0.00003 2.07069 R27 2.06098 -0.00001 -0.00008 0.00001 -0.00006 2.06092 R28 2.82992 0.00010 0.00046 -0.00043 0.00003 2.82995 R29 2.06757 0.00002 0.00037 -0.00010 0.00027 2.06784 R30 2.07222 -0.00004 -0.00030 -0.00008 -0.00039 2.07184 R31 2.06034 -0.00006 -0.00040 0.00042 0.00002 2.06036 R32 2.67647 0.00009 0.00140 -0.00085 0.00056 2.67703 R33 2.59322 -0.00019 -0.00019 -0.00124 -0.00141 2.59180 R34 2.63533 0.00003 -0.00076 0.00025 -0.00050 2.63482 R35 2.04366 0.00020 0.00053 -0.00005 0.00048 2.04415 R36 2.06134 0.00029 0.00092 -0.00017 0.00075 2.06209 A1 1.58909 0.00011 0.00043 -0.00030 0.00016 1.58926 A2 1.90440 0.00002 -0.00018 -0.00007 -0.00025 1.90415 A3 1.97275 0.00004 0.00010 -0.00206 -0.00206 1.97070 A4 2.07516 0.00011 0.00315 -0.00354 -0.00048 2.07468 A5 1.98274 -0.00034 -0.00205 -0.00325 -0.00542 1.97732 A6 2.15600 0.00017 0.00038 0.00120 0.00158 2.15757 A7 2.12899 -0.00013 -0.00062 -0.00064 -0.00127 2.12772 A8 1.99781 -0.00004 0.00011 -0.00052 -0.00040 1.99741 A9 2.06415 0.00002 0.00016 -0.00001 0.00016 2.06431 A10 2.02540 -0.00024 -0.00071 -0.00020 -0.00091 2.02449 A11 1.83885 -0.00013 -0.00061 0.00033 -0.00028 1.83857 A12 1.95143 0.00007 0.00121 0.00103 0.00224 1.95367 A13 1.96231 0.00007 0.00041 -0.00017 0.00023 1.96254 A14 1.91989 0.00000 -0.00041 -0.00106 -0.00147 1.91842 A15 1.91593 -0.00001 -0.00079 0.00005 -0.00074 1.91519 A16 1.87566 -0.00001 0.00012 -0.00021 -0.00009 1.87557 A17 1.99571 -0.00037 -0.00536 -0.00023 -0.00559 1.99012 A18 1.88654 0.00016 0.00244 -0.00036 0.00209 1.88863 A19 1.88731 0.00004 0.00006 0.00093 0.00099 1.88830 A20 1.92076 0.00015 0.00342 -0.00016 0.00327 1.92403 A21 1.90996 0.00011 0.00017 0.00017 0.00033 1.91029 A22 1.85832 -0.00007 -0.00046 -0.00035 -0.00082 1.85750 A23 1.96578 -0.00002 -0.00006 0.00080 0.00074 1.96651 A24 1.84767 -0.00018 -0.00001 -0.00024 -0.00025 1.84742 A25 1.85749 0.00013 0.00109 0.00041 0.00150 1.85898 A26 1.97973 0.00031 0.00155 0.00022 0.00176 1.98150 A27 1.93237 -0.00024 -0.00189 -0.00117 -0.00306 1.92931 A28 1.87349 -0.00000 -0.00063 -0.00000 -0.00063 1.87286 A29 1.92097 0.00006 0.00001 0.00031 0.00031 1.92128 A30 1.91819 -0.00004 -0.00027 0.00001 -0.00026 1.91793 A31 1.93339 -0.00006 0.00008 -0.00045 -0.00036 1.93303 A32 1.86342 -0.00002 -0.00032 0.00014 -0.00018 1.86324 A33 1.91529 0.00002 0.00009 0.00003 0.00012 1.91541 A34 1.91129 0.00005 0.00041 -0.00002 0.00039 1.91167 A35 1.94438 -0.00019 -0.00229 -0.00026 -0.00255 1.94183 A36 1.94279 -0.00001 0.00122 0.00013 0.00134 1.94414 A37 1.92462 0.00014 0.00114 -0.00110 0.00004 1.92465 A38 1.88573 0.00012 0.00001 0.00079 0.00080 1.88653 A39 1.88833 -0.00006 -0.00079 0.00003 -0.00076 1.88757 A40 1.87563 0.00002 0.00074 0.00047 0.00122 1.87685 A41 2.18404 0.00021 0.00066 0.00016 0.00082 2.18485 A42 2.05650 -0.00010 -0.00033 -0.00015 -0.00047 2.05603 A43 2.04259 -0.00011 -0.00033 -0.00000 -0.00033 2.04226 A44 2.03059 -0.00055 -0.00149 0.00014 -0.00136 2.02923 A45 2.13688 0.00069 0.00217 -0.00007 0.00208 2.13897 A46 2.11457 -0.00014 -0.00065 -0.00021 -0.00085 2.11372 A47 2.10431 -0.00107 -0.00738 0.00020 -0.00730 2.09701 A48 1.92519 -0.00008 0.00000 0.00018 0.00014 1.92534 A49 2.25344 0.00114 0.00779 -0.00031 0.00736 2.26080 A50 2.09994 -0.00057 -0.00321 0.00177 -0.00148 2.09845 A51 1.94884 -0.00005 -0.00046 0.00027 -0.00018 1.94866 A52 2.23409 0.00063 0.00394 -0.00209 0.00181 2.23590 A53 2.12023 0.00032 -0.00170 -0.00018 -0.00192 2.11830 A54 2.15380 -0.00032 0.00190 -0.00029 0.00157 2.15537 A55 2.00914 -0.00001 -0.00009 0.00044 0.00034 2.00948 A56 1.96384 0.00006 -0.00008 0.00036 0.00027 1.96411 A57 2.17199 0.00010 0.00142 -0.00015 0.00127 2.17327 A58 2.14734 -0.00016 -0.00135 -0.00020 -0.00154 2.14580 A59 2.16703 0.00016 0.00080 -0.00030 0.00050 2.16754 A60 2.01439 -0.00001 -0.00090 0.00057 -0.00034 2.01405 A61 2.10167 -0.00014 0.00009 -0.00036 -0.00028 2.10138 D1 3.11876 0.00006 0.00876 0.00374 0.01227 3.13103 D2 -0.00099 -0.00005 -0.00199 0.00051 -0.00146 -0.00245 D3 0.00107 0.00005 0.00159 -0.00086 0.00070 0.00177 D4 3.13901 0.00000 0.00254 0.00077 0.00332 -3.14086 D5 -3.08985 0.00001 -0.00552 -0.00053 -0.00606 -3.09591 D6 1.10819 0.00005 -0.00532 -0.00001 -0.00533 1.10286 D7 -1.00357 -0.00004 -0.00664 -0.00036 -0.00700 -1.01057 D8 0.11700 0.00035 0.00540 0.00695 0.01232 0.12931 D9 -3.07550 0.00029 0.00565 0.00390 0.00950 -3.06600 D10 2.50845 -0.00005 0.00553 -0.00540 0.00018 2.50862 D11 -0.68405 -0.00011 0.00578 -0.00845 -0.00264 -0.68669 D12 1.31618 -0.00038 -0.00248 -0.00990 -0.01239 1.30380 D13 -2.79416 -0.00013 -0.00059 -0.00929 -0.00988 -2.80404 D14 -0.80435 -0.00016 -0.00082 -0.00922 -0.01004 -0.81439 D15 -1.79373 -0.00033 0.00295 -0.01182 -0.00886 -1.80259 D16 0.37911 -0.00008 0.00485 -0.01121 -0.00636 0.37276 D17 2.36892 -0.00011 0.00461 -0.01113 -0.00652 2.36240 D18 0.05463 -0.00005 -0.00442 -0.00040 -0.00481 0.04981 D19 -3.11197 0.00004 0.00431 -0.00238 0.00192 -3.11005 D20 -3.11648 -0.00010 -0.00950 0.00138 -0.00812 -3.12461 D21 0.00010 -0.00001 -0.00077 -0.00060 -0.00139 -0.00129 D22 3.11170 -0.00007 -0.00576 0.00279 -0.00295 3.10875 D23 -0.02630 -0.00003 -0.00671 0.00118 -0.00553 -0.03183 D24 -0.00088 -0.00003 -0.00080 0.00100 0.00024 -0.00064 D25 -3.13889 0.00001 -0.00175 -0.00060 -0.00234 -3.14122 D26 0.01911 -0.00001 -0.00133 -0.00010 -0.00143 0.01768 D27 -3.13452 -0.00001 -0.00170 0.00146 -0.00024 -3.13476 D28 3.12930 0.00000 -0.00087 -0.00194 -0.00282 3.12648 D29 0.03791 0.00003 -0.00120 0.00106 -0.00014 0.03777 D30 -0.04310 0.00001 0.00218 0.00083 0.00302 -0.04009 D31 3.11044 0.00001 0.00255 -0.00072 0.00183 3.11227 D32 0.01031 -0.00004 -0.00055 -0.00263 -0.00318 0.00713 D33 -3.11677 0.00011 -0.00032 0.00471 0.00437 -3.11240 D34 -3.13777 -0.00006 -0.00921 -0.00219 -0.01139 3.13402 D35 -0.99213 0.00000 -0.00659 -0.00283 -0.00942 -1.00155 D36 1.01312 0.00002 -0.00585 -0.00295 -0.00880 1.00431 D37 -1.03181 -0.00004 -0.00834 -0.00134 -0.00968 -1.04149 D38 1.11383 0.00002 -0.00572 -0.00198 -0.00770 1.10613 D39 3.11908 0.00004 -0.00499 -0.00210 -0.00709 3.11199 D40 1.02863 -0.00006 -0.00891 -0.00220 -0.01111 1.01752 D41 -3.10891 0.00000 -0.00629 -0.00284 -0.00914 -3.11804 D42 -1.10367 0.00002 -0.00555 -0.00296 -0.00852 -1.11218 D43 0.98764 0.00014 0.09683 0.02831 0.12515 1.11279 D44 -2.18034 0.00024 0.10948 0.03222 0.14169 -2.03866 D45 -1.13936 0.00007 0.09483 0.02908 0.12392 -1.01544 D46 1.97583 0.00018 0.10748 0.03299 0.14046 2.11629 D47 3.10752 0.00001 0.09332 0.02949 0.12283 -3.05284 D48 -0.06047 0.00012 0.10597 0.03341 0.13937 0.07890 D49 -2.47468 0.00002 -0.02017 -0.00112 -0.02129 -2.49596 D50 0.65895 0.00000 -0.01676 -0.00567 -0.02243 0.63651 D51 1.71015 0.00005 -0.02125 -0.00156 -0.02281 1.68734 D52 -1.43942 0.00003 -0.01784 -0.00612 -0.02396 -1.46338 D53 -0.39727 0.00001 -0.02013 -0.00086 -0.02099 -0.41827 D54 2.73635 -0.00001 -0.01673 -0.00542 -0.02214 2.71421 D55 2.15322 0.00001 -0.00085 -0.00022 -0.00107 2.15215 D56 -0.99942 0.00002 -0.00119 0.00122 0.00003 -0.99939 D57 -2.08246 0.00000 -0.00141 0.00014 -0.00127 -2.08373 D58 1.04808 0.00001 -0.00174 0.00158 -0.00016 1.04792 D59 0.03195 -0.00001 -0.00103 -0.00017 -0.00119 0.03075 D60 -3.12070 0.00000 -0.00136 0.00127 -0.00009 -3.12079 D61 -0.96954 0.00003 -0.01309 -0.00917 -0.02224 -0.99178 D62 2.20155 -0.00007 -0.02325 -0.00689 -0.03015 2.17140 D63 1.13653 0.00003 -0.01380 -0.00826 -0.02205 1.11448 D64 -1.97557 -0.00006 -0.02396 -0.00598 -0.02996 -2.00553 D65 -3.06657 0.00014 -0.01135 -0.00831 -0.01964 -3.08622 D66 0.10451 0.00005 -0.02151 -0.00603 -0.02755 0.07696 D67 -0.01882 0.00000 0.00554 -0.00363 0.00189 -0.01693 D68 3.13012 0.00002 0.00235 0.00058 0.00294 3.13306 D69 3.06947 -0.00007 0.00578 -0.00681 -0.00107 3.06840 D70 -0.06478 -0.00005 0.00258 -0.00261 -0.00002 -0.06480 D71 0.00069 0.00004 0.00190 -0.00006 0.00184 0.00253 D72 3.11489 0.00012 0.01127 -0.00216 0.00917 3.12405 D73 -3.11667 -0.00004 -0.00950 -0.00366 -0.01331 -3.12998 D74 -0.00247 0.00004 -0.00013 -0.00575 -0.00598 -0.00845 D75 -3.09370 0.00007 -0.00485 0.00778 0.00290 -3.09081 D76 0.03269 -0.00009 -0.00510 0.00011 -0.00501 0.02768 D77 0.04038 0.00006 -0.00168 0.00348 0.00180 0.04219 D78 -3.11641 -0.00010 -0.00193 -0.00419 -0.00611 -3.12252 Item Value Threshold Converged? Maximum Force 0.001704 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 0.343608 0.010000 NO RMS Displacement 0.071605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.636132 0.000000 3 N 6.773585 9.210163 0.000000 4 N 2.519713 5.941183 4.265542 0.000000 5 N 7.021919 9.089161 2.306753 4.811944 0.000000 6 N 5.811712 7.968318 4.124615 4.252212 2.384363 7 C 3.379141 1.409293 8.142170 4.687685 7.972652 8 C 2.820352 2.344965 7.237970 3.759437 7.477209 9 C 3.955104 7.276926 2.945614 1.491094 3.781832 10 C 8.147564 9.671465 4.735795 6.413109 2.431594 11 C 4.048207 5.199696 4.175225 2.514363 4.789452 12 C 6.847083 8.780393 3.533591 4.967173 1.337445 13 C 6.119306 8.568964 1.376217 3.738220 1.339825 14 C 1.751381 3.715377 6.105039 2.294570 6.419371 15 C 2.572201 4.790330 4.746272 1.401879 5.223169 16 C 4.776933 7.613994 2.449263 2.497113 2.400654 17 C 1.692644 5.980636 5.391326 1.327327 5.778852 18 C 4.675681 7.349267 3.664190 2.968736 2.704621 19 H 5.236186 0.969649 9.855792 6.626799 9.540547 20 H 7.761004 10.001431 1.014493 5.262883 2.383087 21 H 6.688840 9.500086 1.010898 4.181946 3.159183 22 H 3.010898 2.089704 8.595654 4.822589 8.381369 23 H 3.711195 2.093967 7.693115 4.595897 7.261398 24 H 3.052776 2.546652 7.963960 4.335026 8.400740 25 H 3.740562 2.546248 7.000144 4.090915 7.304224 26 H 4.186003 8.017839 3.441796 2.077617 4.368925 27 H 4.536869 7.492886 2.563622 2.084443 3.990285 28 H 8.145232 9.175993 5.421073 6.633067 3.169779 29 H 8.528985 10.313212 5.400524 6.908174 3.145418 30 H 8.932650 10.365754 4.668535 7.022000 2.516376 31 H 4.630773 5.780131 3.526283 2.813543 3.808363 32 H 4.605722 5.993486 3.906934 2.862962 5.035921 33 H 4.416173 4.496826 5.105324 3.413122 5.570455 34 H 2.471900 6.964960 5.596429 2.119810 5.975775 35 H 3.892865 6.827906 4.590892 2.723723 3.794871 6 7 8 9 10 6 N 0.000000 7 C 6.733813 0.000000 8 C 6.607302 1.538090 0.000000 9 C 3.796367 6.046508 5.115823 0.000000 10 C 2.430634 8.598043 8.525173 5.713672 0.000000 11 C 4.859810 4.326620 3.250363 2.982623 6.398473 12 C 1.348410 7.629525 7.384063 4.213944 1.500585 13 C 2.750261 7.419082 6.722381 2.551470 3.664202 14 C 5.549970 2.548076 1.499597 3.715212 7.640039 15 C 4.723122 3.664137 2.597741 2.550172 6.703960 16 C 2.408347 6.369473 5.706771 1.509113 4.206206 17 C 4.805782 4.663553 3.919785 2.465250 7.149528 18 C 1.330715 6.049185 5.719586 2.558081 3.639146 19 H 8.264010 1.954639 3.210441 7.950817 9.896303 20 H 4.580139 8.975543 8.108103 3.952893 4.666103 21 H 4.724768 8.405939 7.391028 2.769914 5.572500 22 H 6.921633 1.103824 2.177363 6.247015 8.942871 23 H 5.939836 1.101478 2.173241 5.817692 7.678492 24 H 7.580741 2.150143 1.096815 5.724439 9.558887 25 H 6.712110 2.147261 1.093219 5.265328 8.407392 26 H 4.315948 6.747583 5.820392 1.095754 6.269122 27 H 4.530546 6.383946 5.271428 1.093159 6.162121 28 H 2.713043 8.184863 8.271787 6.152454 1.095431 29 H 2.729064 9.181632 9.178178 6.196652 1.095764 30 H 3.343693 9.345390 9.175691 6.184459 1.090593 31 H 4.018962 4.855159 4.035278 2.893295 5.355326 32 H 5.507856 5.205743 3.948485 3.025877 6.932931 33 H 5.555132 3.861576 2.844710 4.056232 6.960276 34 H 4.964558 5.629823 4.967603 2.727583 7.322368 35 H 2.051123 5.465483 5.259450 2.797500 4.480617 11 12 13 14 15 11 C 0.000000 12 C 5.144798 0.000000 13 C 3.933031 2.298185 0.000000 14 C 2.580471 6.371754 5.553983 0.000000 15 C 1.497544 5.360218 4.277376 1.371524 0.000000 16 C 3.372425 2.705885 1.416623 4.418305 3.249750 17 C 3.684896 5.745185 4.771887 2.458011 2.294988 18 C 3.987971 2.271984 2.372501 4.503620 3.627233 19 H 5.955824 9.113926 9.124076 4.468374 5.534961 20 H 4.972379 3.717158 2.002572 7.037232 5.676590 21 H 4.440423 4.305341 2.063817 6.175187 4.837733 22 H 5.005703 7.953982 7.801911 2.809198 4.059444 23 H 4.120849 6.814857 6.860328 2.794932 3.607000 24 H 3.999914 8.370317 7.552256 2.142371 3.298681 25 H 2.841150 7.315421 6.594282 2.129736 2.738049 26 H 4.001136 4.784981 3.155774 4.352970 3.373911 27 H 2.716687 4.694032 2.676857 4.003827 2.725404 28 H 6.406318 2.140215 4.309027 7.546013 6.735071 29 H 7.214008 2.138046 4.293247 8.224799 7.348789 30 H 6.784813 2.144991 3.854640 8.310920 7.276248 31 H 1.094254 4.154653 3.124148 3.310603 2.151356 32 H 1.096369 5.636869 4.030922 3.265494 2.154607 33 H 1.090295 5.837940 4.862373 2.723560 2.136105 34 H 4.619197 5.925958 4.975611 3.528181 3.316370 35 H 4.173099 3.246511 3.381941 4.022510 3.437519 16 17 18 19 20 16 C 0.000000 17 C 3.409809 0.000000 18 C 1.394289 3.528232 0.000000 19 H 8.167819 6.604317 7.759834 0.000000 20 H 3.307953 6.391252 4.373226 10.623885 0.000000 21 H 2.733761 5.214092 4.060160 10.197164 1.691790 22 H 6.625136 4.490442 6.193561 2.369965 9.474182 23 H 5.882369 4.713531 5.419769 2.344083 8.469463 24 H 6.510014 4.325956 6.611991 3.458026 8.860526 25 H 5.768432 4.559144 5.907626 3.436105 7.798023 26 H 2.190552 2.525519 3.080197 8.688810 4.406726 27 H 2.151771 3.211755 3.413671 8.241267 3.557807 28 H 4.683563 7.350721 3.957508 9.317702 5.412240 29 H 4.704088 7.490174 3.982652 10.495836 5.345898 30 H 4.706599 7.873267 4.415257 10.628557 4.368742 31 H 2.777965 4.050257 3.340505 6.427395 4.240479 32 H 3.665942 4.073297 4.580357 6.815419 4.685574 33 H 4.363710 4.430868 4.813902 5.260977 5.816829 34 H 3.627587 1.081717 3.706058 7.544387 6.577652 35 H 2.162087 2.897572 1.091211 7.200058 5.376533 21 22 23 24 25 21 H 0.000000 22 H 8.791517 0.000000 23 H 8.068830 1.778025 0.000000 24 H 8.010527 2.507390 3.065152 0.000000 25 H 7.227533 3.065505 2.503683 1.753936 0.000000 26 H 3.001318 6.803804 6.596094 6.312874 6.097532 27 H 2.273257 6.718413 6.217903 5.811855 5.240253 28 H 6.300821 8.564707 7.196578 9.341659 8.125550 29 H 6.135044 9.414882 8.265351 10.197066 9.163854 30 H 5.553410 9.769164 8.438956 10.201048 8.956491 31 H 4.006605 5.525290 4.409453 4.909974 3.634869 32 H 4.012264 5.864425 5.126494 4.490393 3.494780 33 H 5.437923 4.717544 3.691978 3.604896 2.125063 34 H 5.306583 5.335869 5.659255 5.312969 5.638238 35 H 4.856610 5.445656 4.901362 6.105410 5.635611 26 27 28 29 30 26 H 0.000000 27 H 1.763055 0.000000 28 H 6.812930 6.614212 0.000000 29 H 6.601501 6.761733 1.758623 0.000000 30 H 6.752294 6.473238 1.787895 1.785812 0.000000 31 H 3.987192 2.733958 5.370627 6.214248 5.707901 32 H 3.943942 2.381335 7.065118 7.761319 7.197549 33 H 5.062876 3.790073 6.816493 7.827103 7.336032 34 H 2.349752 3.579066 7.634403 7.525708 8.060640 35 H 3.175987 3.796666 4.660718 4.701116 5.356610 31 32 33 34 35 31 H 0.000000 32 H 1.773268 0.000000 33 H 1.769015 1.763826 0.000000 34 H 4.874681 4.912034 5.442991 0.000000 35 H 3.752222 4.864810 4.931596 3.048260 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.703223 -1.090289 -1.380898 2 8 0 5.029767 2.293096 0.771688 3 7 0 -3.336309 -1.453780 1.664325 4 7 0 0.491800 -1.411953 -0.216813 5 7 0 -3.872403 0.476223 0.520295 6 7 0 -2.594959 1.297448 -1.317889 7 6 0 3.990711 1.698007 0.028492 8 6 0 3.598876 0.435809 0.815285 9 6 0 -0.918118 -1.832382 0.025529 10 6 0 -4.544716 2.542233 -0.571607 11 6 0 0.635709 -0.207901 1.985816 12 6 0 -3.617243 1.369782 -0.441582 13 6 0 -3.045753 -0.570176 0.650030 14 6 0 2.484953 -0.351073 0.191761 15 6 0 1.231205 -0.623938 0.676260 16 6 0 -1.903527 -0.707422 -0.176592 17 6 0 1.137024 -1.730362 -1.332204 18 6 0 -1.765265 0.268723 -1.162527 19 1 0 5.292190 3.122113 0.342637 20 1 0 -4.222796 -1.257793 2.117015 21 1 0 -3.173736 -2.440116 1.513907 22 1 0 4.317740 1.420683 -0.988647 23 1 0 3.115463 2.358774 -0.074377 24 1 0 4.492031 -0.191482 0.923826 25 1 0 3.309550 0.739110 1.824952 26 1 0 -1.092147 -2.690146 -0.633738 27 1 0 -0.960472 -2.199168 1.054446 28 1 0 -3.981269 3.478221 -0.491466 29 1 0 -5.012850 2.539158 -1.562333 30 1 0 -5.317761 2.510574 0.197024 31 1 0 -0.302814 0.335544 1.840096 32 1 0 0.431494 -1.074535 2.625556 33 1 0 1.324909 0.442923 2.524495 34 1 0 0.696381 -2.332731 -2.115208 35 1 0 -0.925652 0.235363 -1.858716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6347146 0.1907767 0.1762835 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1435.1323658889 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70546684 A.U. after 12 cycles Convg = 0.6211D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000369094 RMS 0.000091191 Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.17D+00 RLast= 3.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00226 0.00239 0.00809 0.01003 Eigenvalues --- 0.01176 0.01242 0.01427 0.01478 0.01564 Eigenvalues --- 0.01673 0.01815 0.01860 0.02048 0.02098 Eigenvalues --- 0.02207 0.02219 0.02271 0.02383 0.02844 Eigenvalues --- 0.03488 0.04031 0.04768 0.05455 0.05475 Eigenvalues --- 0.05584 0.05996 0.06594 0.07286 0.07431 Eigenvalues --- 0.07526 0.07731 0.09682 0.10292 0.11098 Eigenvalues --- 0.13120 0.13364 0.13553 0.15777 0.15884 Eigenvalues --- 0.15996 0.16006 0.16011 0.16028 0.16083 Eigenvalues --- 0.16090 0.16315 0.16423 0.16857 0.21825 Eigenvalues --- 0.22314 0.22580 0.23068 0.23860 0.24184 Eigenvalues --- 0.24889 0.24988 0.25074 0.25123 0.25420 Eigenvalues --- 0.25722 0.27314 0.28472 0.29626 0.31203 Eigenvalues --- 0.32439 0.33792 0.33992 0.34294 0.34449 Eigenvalues --- 0.34507 0.34535 0.34574 0.34674 0.34706 Eigenvalues --- 0.34711 0.34729 0.34783 0.34965 0.35194 Eigenvalues --- 0.35579 0.36157 0.38643 0.40978 0.42152 Eigenvalues --- 0.42333 0.43806 0.44095 0.45869 0.50510 Eigenvalues --- 0.51218 0.51435 0.52080 0.53111 0.53558 Eigenvalues --- 0.55553 0.61211 0.62480 0.728621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.415 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.50440 -0.33942 -0.16499 Cosine: 0.941 > 0.500 Length: 1.528 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.08202515 RMS(Int)= 0.00343039 Iteration 2 RMS(Cart)= 0.00504954 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00001644 RMS(Int)= 0.00002739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30963 0.00037 0.00058 0.00134 0.00193 3.31156 R2 3.19863 -0.00001 -0.00058 -0.00010 -0.00070 3.19794 R3 2.66318 -0.00009 0.00022 -0.00018 0.00005 2.66322 R4 1.83237 0.00000 0.00001 0.00003 0.00003 1.83240 R5 2.60067 -0.00010 -0.00162 -0.00256 -0.00417 2.59650 R6 1.91711 0.00019 0.00004 -0.00023 -0.00020 1.91692 R7 1.91032 0.00029 -0.00023 -0.00017 -0.00040 1.90992 R8 2.81776 -0.00018 -0.00087 -0.00163 -0.00250 2.81526 R9 2.64917 0.00037 0.00106 0.00084 0.00191 2.65108 R10 2.50828 -0.00001 0.00033 0.00018 0.00050 2.50879 R11 2.52741 -0.00025 -0.00016 -0.00072 -0.00089 2.52652 R12 2.53190 0.00028 0.00031 0.00090 0.00121 2.53311 R13 2.54813 0.00026 -0.00005 0.00050 0.00045 2.54857 R14 2.51469 -0.00014 0.00032 -0.00016 0.00017 2.51485 R15 2.90657 0.00006 0.00179 0.00092 0.00271 2.90928 R16 2.08593 -0.00001 -0.00051 -0.00040 -0.00091 2.08501 R17 2.08149 -0.00003 0.00002 -0.00002 -0.00000 2.08149 R18 2.83383 -0.00001 -0.00059 -0.00022 -0.00081 2.83301 R19 2.07268 -0.00011 -0.00062 -0.00082 -0.00143 2.07125 R20 2.06588 0.00009 -0.00047 0.00051 0.00004 2.06592 R21 2.85181 0.00004 0.00045 0.00010 0.00054 2.85235 R22 2.07068 -0.00000 0.00014 0.00016 0.00030 2.07097 R23 2.06577 0.00010 -0.00002 0.00074 0.00072 2.06649 R24 2.83569 0.00004 0.00028 0.00009 0.00037 2.83607 R25 2.07006 -0.00001 0.00001 -0.00002 -0.00001 2.07005 R26 2.07069 0.00000 0.00001 -0.00003 -0.00002 2.07067 R27 2.06092 -0.00000 -0.00004 -0.00001 -0.00004 2.06088 R28 2.82995 0.00001 -0.00003 -0.00010 -0.00013 2.82982 R29 2.06784 -0.00001 0.00021 0.00014 0.00035 2.06819 R30 2.07184 -0.00003 -0.00024 -0.00020 -0.00045 2.07139 R31 2.06036 0.00003 -0.00006 0.00012 0.00006 2.06042 R32 2.67703 -0.00020 0.00046 -0.00013 0.00033 2.67736 R33 2.59180 -0.00011 -0.00062 -0.00046 -0.00107 2.59074 R34 2.63482 0.00015 -0.00038 0.00018 -0.00020 2.63462 R35 2.04415 0.00004 0.00017 -0.00005 0.00012 2.04427 R36 2.06209 0.00003 0.00027 -0.00021 0.00006 2.06215 A1 1.58926 0.00000 0.00010 -0.00018 -0.00006 1.58920 A2 1.90415 0.00001 -0.00022 -0.00018 -0.00040 1.90375 A3 1.97070 0.00016 -0.00277 0.00793 0.00503 1.97573 A4 2.07468 -0.00003 -0.00113 0.00767 0.00642 2.08111 A5 1.97732 -0.00005 -0.00397 0.00767 0.00353 1.98085 A6 2.15757 0.00002 0.00061 0.00014 0.00075 2.15832 A7 2.12772 0.00003 -0.00056 0.00016 -0.00041 2.12732 A8 1.99741 -0.00005 -0.00010 -0.00031 -0.00042 1.99699 A9 2.06431 0.00004 -0.00002 0.00029 0.00026 2.06457 A10 2.02449 -0.00009 -0.00018 -0.00041 -0.00059 2.02391 A11 1.83857 -0.00001 -0.00001 0.00014 0.00014 1.83870 A12 1.95367 0.00001 0.00146 0.00102 0.00249 1.95616 A13 1.96254 0.00005 0.00013 0.00047 0.00060 1.96314 A14 1.91842 -0.00001 -0.00103 -0.00099 -0.00201 1.91641 A15 1.91519 -0.00007 -0.00061 -0.00111 -0.00173 1.91347 A16 1.87557 0.00003 -0.00002 0.00036 0.00033 1.87590 A17 1.99012 -0.00011 -0.00368 -0.00249 -0.00617 1.98395 A18 1.88863 0.00010 0.00126 0.00119 0.00246 1.89108 A19 1.88830 -0.00007 0.00075 -0.00043 0.00032 1.88862 A20 1.92403 -0.00000 0.00204 0.00080 0.00285 1.92687 A21 1.91029 0.00011 0.00034 0.00134 0.00167 1.91196 A22 1.85750 -0.00001 -0.00054 -0.00030 -0.00085 1.85665 A23 1.96651 -0.00014 0.00025 -0.00070 -0.00045 1.96606 A24 1.84742 -0.00000 -0.00014 0.00014 -0.00001 1.84742 A25 1.85898 0.00006 0.00091 0.00058 0.00148 1.86047 A26 1.98150 0.00006 0.00114 -0.00033 0.00081 1.98231 A27 1.92931 0.00004 -0.00188 0.00089 -0.00100 1.92831 A28 1.87286 -0.00002 -0.00022 -0.00055 -0.00076 1.87209 A29 1.92128 0.00002 0.00009 0.00001 0.00010 1.92138 A30 1.91793 -0.00001 -0.00013 -0.00002 -0.00015 1.91778 A31 1.93303 -0.00001 -0.00009 -0.00008 -0.00017 1.93285 A32 1.86324 -0.00000 -0.00007 0.00011 0.00003 1.86327 A33 1.91541 0.00001 0.00007 -0.00009 -0.00001 1.91540 A34 1.91167 0.00001 0.00014 0.00008 0.00022 1.91189 A35 1.94183 0.00002 -0.00147 -0.00022 -0.00169 1.94014 A36 1.94414 -0.00003 0.00088 0.00008 0.00096 1.94509 A37 1.92465 -0.00004 0.00015 -0.00056 -0.00041 1.92424 A38 1.88653 0.00002 0.00015 0.00034 0.00049 1.88703 A39 1.88757 -0.00001 -0.00036 -0.00029 -0.00065 1.88691 A40 1.87685 0.00004 0.00069 0.00069 0.00137 1.87822 A41 2.18485 0.00004 0.00027 0.00024 0.00051 2.18537 A42 2.05603 0.00005 -0.00021 0.00025 0.00003 2.05606 A43 2.04226 -0.00009 -0.00006 -0.00050 -0.00055 2.04170 A44 2.02923 -0.00005 -0.00030 -0.00052 -0.00082 2.02841 A45 2.13897 0.00014 0.00047 0.00128 0.00175 2.14071 A46 2.11372 -0.00009 -0.00025 -0.00057 -0.00083 2.11289 A47 2.09701 -0.00002 -0.00439 -0.00084 -0.00533 2.09168 A48 1.92534 -0.00004 0.00015 -0.00009 0.00002 1.92536 A49 2.26080 0.00006 0.00441 0.00100 0.00530 2.26610 A50 2.09845 0.00007 -0.00093 0.00058 -0.00038 2.09807 A51 1.94866 0.00002 -0.00020 0.00020 0.00002 1.94868 A52 2.23590 -0.00009 0.00124 -0.00077 0.00044 2.23634 A53 2.11830 0.00029 -0.00165 0.00023 -0.00142 2.11688 A54 2.15537 -0.00035 0.00153 -0.00053 0.00100 2.15637 A55 2.00948 0.00006 0.00011 0.00031 0.00043 2.00990 A56 1.96411 0.00006 0.00005 0.00038 0.00042 1.96454 A57 2.17327 -0.00001 0.00064 0.00010 0.00074 2.17401 A58 2.14580 -0.00006 -0.00068 -0.00048 -0.00116 2.14464 A59 2.16754 0.00004 0.00008 0.00027 0.00034 2.16788 A60 2.01405 0.00007 -0.00034 0.00059 0.00024 2.01429 A61 2.10138 -0.00011 0.00020 -0.00066 -0.00047 2.10091 D1 3.13103 0.00004 0.00800 0.00786 0.01571 -3.13644 D2 -0.00245 -0.00000 -0.00075 -0.00035 -0.00109 -0.00355 D3 0.00177 0.00001 0.00028 0.00012 0.00039 0.00216 D4 -3.14086 -0.00003 0.00226 -0.00137 0.00089 -3.13997 D5 -3.09591 0.00001 -0.00476 -0.00594 -0.01070 -3.10661 D6 1.10286 0.00002 -0.00431 -0.00539 -0.00970 1.09315 D7 -1.01057 -0.00006 -0.00544 -0.00694 -0.01238 -1.02295 D8 0.12931 0.00001 0.00329 -0.00348 -0.00024 0.12907 D9 -3.06600 0.00003 0.00159 0.00028 0.00182 -3.06418 D10 2.50862 0.00009 -0.00833 0.02813 0.01985 2.52848 D11 -0.68669 0.00011 -0.01003 0.03189 0.02191 -0.66477 D12 1.30380 -0.00009 -0.00341 -0.00697 -0.01039 1.29341 D13 -2.80404 -0.00010 -0.00193 -0.00773 -0.00967 -2.81371 D14 -0.81439 -0.00010 -0.00184 -0.00804 -0.00988 -0.82427 D15 -1.80259 -0.00010 -0.00136 -0.00631 -0.00767 -1.81026 D16 0.37276 -0.00011 0.00012 -0.00707 -0.00694 0.36581 D17 2.36240 -0.00011 0.00021 -0.00737 -0.00716 2.35525 D18 0.04981 0.00001 -0.00344 -0.00035 -0.00379 0.04603 D19 -3.11005 0.00000 0.00108 0.00020 0.00127 -3.10878 D20 -3.12461 0.00001 -0.00536 -0.00096 -0.00633 -3.13093 D21 -0.00129 0.00001 -0.00085 -0.00041 -0.00127 -0.00255 D22 3.10875 -0.00001 -0.00161 -0.00046 -0.00206 3.10669 D23 -0.03183 0.00003 -0.00355 0.00100 -0.00255 -0.03438 D24 -0.00064 -0.00001 0.00026 0.00014 0.00041 -0.00023 D25 -3.14122 0.00003 -0.00168 0.00160 -0.00008 -3.14130 D26 0.01768 -0.00003 -0.00024 -0.00194 -0.00219 0.01549 D27 -3.13476 -0.00004 0.00019 -0.00290 -0.00271 -3.13746 D28 3.12648 0.00006 -0.00181 0.00469 0.00288 3.12935 D29 0.03777 0.00003 -0.00016 0.00093 0.00077 0.03853 D30 -0.04009 -0.00003 0.00105 -0.00091 0.00014 -0.03995 D31 3.11227 -0.00002 0.00062 0.00003 0.00065 3.11293 D32 0.00713 0.00008 -0.00153 0.00497 0.00344 0.01057 D33 -3.11240 -0.00006 0.00200 -0.00513 -0.00313 -3.11553 D34 3.13402 0.00002 -0.00681 0.00332 -0.00349 3.13053 D35 -1.00155 0.00002 -0.00574 0.00354 -0.00220 -1.00375 D36 1.00431 0.00001 -0.00533 0.00357 -0.00176 1.00255 D37 -1.04149 0.00002 -0.00562 0.00409 -0.00152 -1.04301 D38 1.10613 0.00001 -0.00455 0.00431 -0.00024 1.10589 D39 3.11199 0.00001 -0.00414 0.00435 0.00020 3.11220 D40 1.01752 0.00000 -0.00663 0.00327 -0.00335 1.01417 D41 -3.11804 -0.00000 -0.00556 0.00349 -0.00207 -3.12011 D42 -1.11218 -0.00001 -0.00516 0.00353 -0.00163 -1.11381 D43 1.11279 0.00013 0.08230 0.06290 0.14521 1.25800 D44 -2.03866 0.00018 0.09283 0.07287 0.16569 -1.87297 D45 -1.01544 0.00008 0.08173 0.06252 0.14426 -0.87118 D46 2.11629 0.00013 0.09226 0.07249 0.16474 2.28103 D47 -3.05284 0.00004 0.08100 0.06163 0.14263 -2.91020 D48 0.07890 0.00009 0.09153 0.07160 0.16312 0.24202 D49 -2.49596 0.00001 -0.00906 -0.02041 -0.02947 -2.52543 D50 0.63651 0.00002 -0.00966 -0.01903 -0.02869 0.60782 D51 1.68734 0.00007 -0.00990 -0.01982 -0.02972 1.65762 D52 -1.46338 0.00008 -0.01050 -0.01844 -0.02894 -1.49232 D53 -0.41827 0.00002 -0.00903 -0.01953 -0.02856 -0.44683 D54 2.71421 0.00003 -0.00963 -0.01815 -0.02779 2.68642 D55 2.15215 0.00002 -0.00008 -0.00103 -0.00111 2.15104 D56 -0.99939 0.00001 0.00032 -0.00190 -0.00158 -1.00097 D57 -2.08373 0.00002 -0.00020 -0.00091 -0.00111 -2.08483 D58 1.04792 0.00001 0.00020 -0.00178 -0.00157 1.04634 D59 0.03075 0.00001 -0.00017 -0.00088 -0.00105 0.02970 D60 -3.12079 -0.00000 0.00023 -0.00175 -0.00152 -3.12231 D61 -0.99178 -0.00000 -0.01681 -0.00567 -0.02247 -1.01425 D62 2.17140 -0.00000 -0.02210 -0.00633 -0.02844 2.14296 D63 1.11448 0.00001 -0.01702 -0.00534 -0.02235 1.09213 D64 -2.00553 0.00001 -0.02231 -0.00600 -0.02832 -2.03385 D65 -3.08622 0.00002 -0.01550 -0.00479 -0.02028 -3.10650 D66 0.07696 0.00002 -0.02079 -0.00545 -0.02625 0.05071 D67 -0.01693 -0.00001 0.00097 -0.00006 0.00090 -0.01603 D68 3.13306 -0.00001 0.00151 -0.00133 0.00019 3.13325 D69 3.06840 0.00002 -0.00081 0.00388 0.00307 3.07147 D70 -0.06480 0.00001 -0.00026 0.00262 0.00235 -0.06244 D71 0.00253 -0.00001 0.00102 0.00048 0.00150 0.00402 D72 3.12405 -0.00001 0.00592 0.00110 0.00704 3.13110 D73 -3.12998 -0.00005 -0.00862 -0.00871 -0.01742 3.13579 D74 -0.00845 -0.00005 -0.00371 -0.00809 -0.01187 -0.02032 D75 -3.09081 -0.00008 0.00175 -0.00706 -0.00531 -3.09612 D76 0.02768 0.00008 -0.00196 0.00353 0.00157 0.02925 D77 0.04219 -0.00007 0.00117 -0.00576 -0.00459 0.03759 D78 -3.12252 0.00009 -0.00253 0.00483 0.00229 -3.12022 Item Value Threshold Converged? Maximum Force 0.000369 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.398945 0.010000 NO RMS Displacement 0.082177 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.679517 0.000000 3 N 6.786468 9.164575 0.000000 4 N 2.519945 5.915140 4.277047 0.000000 5 N 7.031272 8.987545 2.304820 4.818044 0.000000 6 N 5.808326 7.820099 4.123185 4.247735 2.384475 7 C 3.451927 1.409318 8.058509 4.647186 7.837561 8 C 2.816595 2.346275 7.279492 3.760830 7.488473 9 C 3.953754 7.230491 2.945132 1.489770 3.781887 10 C 8.155436 9.525531 4.733690 6.416268 2.431399 11 C 4.048806 5.119749 4.222725 2.514891 4.796289 12 C 6.852161 8.648634 3.531276 4.968907 1.336976 13 C 6.126796 8.490332 1.374008 3.744225 1.340465 14 C 1.752403 3.713048 6.134391 2.294965 6.431566 15 C 2.572669 4.749746 4.777673 1.402889 5.233895 16 C 4.776387 7.527630 2.448660 2.495879 2.400799 17 C 1.692275 5.987364 5.393256 1.327592 5.784623 18 C 4.667258 7.220998 3.663003 2.959818 2.704527 19 H 5.302182 0.969667 9.755775 6.585749 9.374120 20 H 7.776256 9.955421 1.014388 5.275574 2.385153 21 H 6.685800 9.456327 1.010687 4.181558 3.163824 22 H 3.100695 2.091066 8.481063 4.772442 8.181026 23 H 3.823281 2.094400 7.524800 4.526064 7.065243 24 H 2.989254 2.550975 8.071097 4.360723 8.445942 25 H 3.729814 2.547147 7.082500 4.102075 7.392494 26 H 4.183833 7.989785 3.420963 2.076586 4.360783 27 H 4.536975 7.451339 2.573927 2.084688 3.992484 28 H 8.164131 9.020966 5.419658 6.641027 3.169253 29 H 8.522187 10.152585 5.397660 6.903360 3.145466 30 H 8.945324 10.234909 4.666437 7.028593 2.516163 31 H 4.624928 5.652085 3.603951 2.820684 3.827790 32 H 4.612270 5.946229 3.924406 2.855321 5.011415 33 H 4.416338 4.407223 5.162152 3.413994 5.592082 34 H 2.472059 6.978383 5.584021 2.119440 5.977783 35 H 3.872873 6.689808 4.589775 2.706319 3.794840 6 7 8 9 10 6 N 0.000000 7 C 6.564213 0.000000 8 C 6.569252 1.539524 0.000000 9 C 3.797339 5.978565 5.117168 0.000000 10 C 2.430591 8.427004 8.514263 5.714246 0.000000 11 C 4.819090 4.207550 3.256225 2.983232 6.381439 12 C 1.348646 7.470242 7.372369 4.214191 1.500783 13 C 2.751105 7.307076 6.738188 2.550856 3.664787 14 C 5.529936 2.543812 1.499167 3.714423 7.640812 15 C 4.701504 3.599031 2.600070 2.550388 6.701704 16 C 2.408545 6.256376 5.698773 1.509400 4.206290 17 C 4.812404 4.674694 3.918277 2.464023 7.158560 18 C 1.330803 5.899428 5.678429 2.558933 3.639057 19 H 8.059422 1.954408 3.211886 7.877206 9.674522 20 H 4.582122 8.888565 8.156811 3.952662 4.667799 21 H 4.728459 8.327499 7.418257 2.763400 5.577447 22 H 6.663016 1.103342 2.176787 6.165093 8.674204 23 H 5.755065 1.101476 2.173232 5.700516 7.475788 24 H 7.537419 2.152671 1.096057 5.766351 9.553737 25 H 6.764511 2.148772 1.093240 5.282646 8.500356 26 H 4.324370 6.704620 5.822887 1.095911 6.268106 27 H 4.527775 6.316452 5.281537 1.093539 6.161570 28 H 2.713536 8.008006 8.261182 6.154979 1.095424 29 H 2.728113 9.000730 9.149435 6.195220 1.095752 30 H 3.343691 9.184854 9.181860 6.184896 1.090571 31 H 3.969688 4.684837 4.022239 2.910890 5.335070 32 H 5.451100 5.120375 3.974282 3.008288 6.890243 33 H 5.524057 3.732820 2.850267 4.057751 6.958415 34 H 4.983956 5.650688 4.965936 2.725462 7.335056 35 H 2.051377 5.313447 5.191567 2.798303 4.480875 11 12 13 14 15 11 C 0.000000 12 C 5.127048 0.000000 13 C 3.948116 2.298510 0.000000 14 C 2.580181 6.370127 5.567384 0.000000 15 C 1.497474 5.356199 4.291120 1.370959 0.000000 16 C 3.360344 2.705729 1.416798 4.414000 3.244616 17 C 3.685470 5.752371 4.774911 2.458425 2.295760 18 C 3.943473 2.271841 2.372881 4.477269 3.598853 19 H 5.834062 8.916279 8.991139 4.464822 5.473974 20 H 5.025206 3.718668 2.003761 7.071306 5.711587 21 H 4.478085 4.309409 2.065430 6.189335 4.856175 22 H 4.885065 7.711451 7.643063 2.802421 3.988336 23 H 3.903661 6.616890 6.682198 2.786431 3.493605 24 H 4.088707 8.370938 7.611321 2.143470 3.344953 25 H 2.874383 7.394710 6.667469 2.130586 2.754798 26 H 4.004567 4.784364 3.144392 4.352932 3.375437 27 H 2.726646 4.693141 2.680314 4.006806 2.730350 28 H 6.381207 2.140456 4.310010 7.550916 6.733401 29 H 7.189620 2.138098 4.293268 8.211286 7.336040 30 H 6.783190 2.145023 3.855129 8.322569 7.284247 31 H 1.094439 4.136347 3.160240 3.301396 2.150236 32 H 1.096134 5.593831 4.014538 3.274224 2.155044 33 H 1.090327 5.833971 4.888277 2.722507 2.135773 34 H 4.619394 5.936901 4.972599 3.528809 3.316963 35 H 4.111356 3.246664 3.382115 3.974651 3.390082 16 17 18 19 20 16 C 0.000000 17 C 3.411957 0.000000 18 C 1.394183 3.532343 0.000000 19 H 8.039473 6.614567 7.588531 0.000000 20 H 3.309345 6.393716 4.374770 10.517052 0.000000 21 H 2.733647 5.202167 4.062041 10.107278 1.693487 22 H 6.468077 4.498857 5.974434 2.368028 9.350650 23 H 5.722587 4.733556 5.252170 2.348487 8.293446 24 H 6.530539 4.310521 6.571970 3.460024 8.977667 25 H 5.811368 4.559138 5.938432 3.439945 7.894524 26 H 2.191490 2.522783 3.092737 8.641548 4.384788 27 H 2.151595 3.210157 3.409849 8.168611 3.567235 28 H 4.684660 7.369980 3.957996 9.082291 5.414297 29 H 4.702879 7.489217 3.981738 10.262158 5.347099 30 H 4.706730 7.882639 4.415162 10.417737 4.370255 31 H 2.777134 4.052736 3.291112 6.242622 4.322911 32 H 3.631037 4.070877 4.523293 6.726788 4.707221 33 H 4.359755 4.431406 4.777478 5.128555 5.883171 34 H 3.632294 1.081779 3.725828 7.565347 6.564078 35 H 2.161734 2.900338 1.091243 7.030890 5.377788 21 22 23 24 25 21 H 0.000000 22 H 8.695045 0.000000 23 H 7.908603 1.777850 0.000000 24 H 8.107006 2.508358 3.065983 0.000000 25 H 7.278175 3.065299 2.504423 1.752791 0.000000 26 H 2.974010 6.754774 6.514752 6.348258 6.104564 27 H 2.279348 6.652271 6.077124 5.889514 5.250108 28 H 6.304302 8.283287 6.993734 9.329780 8.225934 29 H 6.141338 9.129054 8.069506 10.163092 9.240760 30 H 5.558439 9.516401 8.232554 10.225399 9.064494 31 H 4.075361 5.330597 4.136447 4.965596 3.682534 32 H 4.026628 5.794504 4.929504 4.627176 3.511135 33 H 5.480258 4.594149 3.459381 3.698076 2.167219 34 H 5.280579 5.356096 5.696000 5.290342 5.636890 35 H 4.857089 5.219707 4.761085 6.019593 5.637652 26 27 28 29 30 26 H 0.000000 27 H 1.762991 0.000000 28 H 6.816746 6.611293 0.000000 29 H 6.600030 6.761848 1.758630 0.000000 30 H 6.746538 6.474191 1.787863 1.785922 0.000000 31 H 4.005365 2.768995 5.335248 6.186823 5.708336 32 H 3.933889 2.369723 7.014309 7.716177 7.166213 33 H 5.065424 3.796428 6.806303 7.815461 7.352457 34 H 2.344279 3.574375 7.660077 7.530655 8.068748 35 H 3.196512 3.790866 4.662353 4.699796 5.356838 31 32 33 34 35 31 H 0.000000 32 H 1.773544 0.000000 33 H 1.768771 1.764549 0.000000 34 H 4.879203 4.906479 5.443404 0.000000 35 H 3.683311 4.800375 4.873411 3.079992 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.716976 -1.165390 -1.359642 2 8 0 4.914793 2.397774 0.731133 3 7 0 -3.354146 -1.442869 1.660397 4 7 0 0.505187 -1.437372 -0.183145 5 7 0 -3.862563 0.479839 0.495535 6 7 0 -2.548353 1.286476 -1.323230 7 6 0 3.853537 1.777314 0.041974 8 6 0 3.620773 0.440993 0.770123 9 6 0 -0.906202 -1.840313 0.071872 10 6 0 -4.512543 2.536893 -0.625960 11 6 0 0.655244 -0.155630 1.975396 12 6 0 -3.587908 1.365420 -0.467696 13 6 0 -3.040376 -0.567731 0.648675 14 6 0 2.504678 -0.374375 0.189597 15 6 0 1.250240 -0.623624 0.683347 16 6 0 -1.882836 -0.712123 -0.155420 17 6 0 1.147844 -1.795105 -1.288369 18 6 0 -1.722481 0.258578 -1.143232 19 1 0 5.086690 3.265289 0.333485 20 1 0 -4.248784 -1.245881 2.096060 21 1 0 -3.176968 -2.429619 1.532257 22 1 0 4.100764 1.588103 -1.016535 23 1 0 2.929616 2.376595 0.063948 24 1 0 4.557485 -0.127940 0.755036 25 1 0 3.408066 0.656814 1.820528 26 1 0 -1.088237 -2.712835 -0.565772 27 1 0 -0.950866 -2.181871 1.109741 28 1 0 -3.951031 3.473585 -0.540717 29 1 0 -4.959445 2.526369 -1.626380 30 1 0 -5.301611 2.510589 0.126387 31 1 0 -0.266130 0.409679 1.804247 32 1 0 0.420676 -0.997635 2.636845 33 1 0 1.357289 0.491695 2.501623 34 1 0 0.702469 -2.420734 -2.050256 35 1 0 -0.870639 0.217542 -1.824035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6230496 0.1942418 0.1775338 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.4659842593 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70552418 A.U. after 12 cycles Convg = 0.8964D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001030855 RMS 0.000178626 Step number 22 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.77D-01 RLast= 3.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00221 0.00237 0.00774 0.00945 Eigenvalues --- 0.01177 0.01246 0.01429 0.01486 0.01559 Eigenvalues --- 0.01687 0.01838 0.01889 0.02045 0.02089 Eigenvalues --- 0.02206 0.02232 0.02268 0.02422 0.02880 Eigenvalues --- 0.03489 0.04078 0.04770 0.05453 0.05480 Eigenvalues --- 0.05589 0.06012 0.06596 0.07291 0.07444 Eigenvalues --- 0.07527 0.07732 0.09630 0.10289 0.11083 Eigenvalues --- 0.13095 0.13397 0.13549 0.15769 0.15922 Eigenvalues --- 0.15998 0.16005 0.16009 0.16038 0.16076 Eigenvalues --- 0.16097 0.16312 0.16444 0.16826 0.21896 Eigenvalues --- 0.22380 0.22642 0.23052 0.23771 0.24184 Eigenvalues --- 0.24916 0.25012 0.25077 0.25235 0.25465 Eigenvalues --- 0.25625 0.27322 0.28476 0.30915 0.31837 Eigenvalues --- 0.32466 0.33791 0.34003 0.34297 0.34455 Eigenvalues --- 0.34504 0.34534 0.34584 0.34675 0.34708 Eigenvalues --- 0.34711 0.34730 0.34783 0.34973 0.35215 Eigenvalues --- 0.35749 0.36663 0.39105 0.40976 0.42161 Eigenvalues --- 0.42290 0.43921 0.44110 0.45935 0.50483 Eigenvalues --- 0.51121 0.51381 0.52062 0.52979 0.53546 Eigenvalues --- 0.55546 0.61207 0.62475 0.732611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.271 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.97750 0.44701 -0.71156 0.25882 0.65759 DIIS coeff's: -0.62936 Cosine: 0.619 > 0.500 Length: 1.905 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02407142 RMS(Int)= 0.00030956 Iteration 2 RMS(Cart)= 0.00039777 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31156 -0.00015 0.00025 -0.00022 0.00003 3.31160 R2 3.19794 0.00009 0.00015 0.00020 0.00035 3.19829 R3 2.66322 -0.00009 -0.00015 -0.00029 -0.00043 2.66279 R4 1.83240 0.00002 0.00000 0.00006 0.00006 1.83247 R5 2.59650 0.00063 0.00054 0.00033 0.00087 2.59737 R6 1.91692 0.00011 0.00009 0.00025 0.00033 1.91725 R7 1.90992 0.00024 0.00028 0.00022 0.00050 1.91042 R8 2.81526 0.00017 0.00036 -0.00016 0.00020 2.81546 R9 2.65108 -0.00003 0.00055 -0.00030 0.00024 2.65132 R10 2.50879 0.00004 0.00008 0.00003 0.00011 2.50890 R11 2.52652 -0.00008 0.00017 -0.00034 -0.00017 2.52635 R12 2.53311 0.00002 -0.00007 0.00022 0.00015 2.53326 R13 2.54857 0.00017 -0.00002 0.00034 0.00033 2.54890 R14 2.51485 -0.00019 0.00003 -0.00033 -0.00029 2.51456 R15 2.90928 -0.00012 0.00036 -0.00009 0.00027 2.90955 R16 2.08501 -0.00001 -0.00011 -0.00012 -0.00023 2.08479 R17 2.08149 0.00006 0.00020 -0.00003 0.00017 2.08166 R18 2.83301 0.00020 -0.00014 0.00042 0.00028 2.83329 R19 2.07125 -0.00004 -0.00023 -0.00027 -0.00049 2.07076 R20 2.06592 0.00037 0.00052 0.00047 0.00098 2.06691 R21 2.85235 -0.00003 -0.00028 0.00002 -0.00027 2.85209 R22 2.07097 -0.00004 -0.00010 0.00005 -0.00005 2.07093 R23 2.06649 0.00005 0.00014 0.00009 0.00023 2.06672 R24 2.83607 -0.00002 -0.00012 0.00003 -0.00010 2.83597 R25 2.07005 -0.00000 -0.00003 -0.00001 -0.00005 2.07000 R26 2.07067 0.00000 -0.00003 0.00000 -0.00002 2.07065 R27 2.06088 0.00001 0.00000 -0.00000 -0.00000 2.06088 R28 2.82982 -0.00009 -0.00028 -0.00002 -0.00030 2.82951 R29 2.06819 -0.00008 -0.00012 0.00010 -0.00002 2.06817 R30 2.07139 0.00003 -0.00008 -0.00002 -0.00010 2.07129 R31 2.06042 0.00016 0.00032 0.00003 0.00036 2.06077 R32 2.67736 -0.00022 -0.00052 -0.00012 -0.00064 2.67672 R33 2.59074 -0.00022 -0.00081 0.00039 -0.00043 2.59031 R34 2.63462 0.00015 0.00002 0.00033 0.00036 2.63498 R35 2.04427 0.00002 -0.00017 0.00008 -0.00009 2.04418 R36 2.06215 -0.00000 -0.00026 0.00009 -0.00017 2.06198 A1 1.58920 -0.00003 -0.00018 -0.00005 -0.00023 1.58897 A2 1.90375 0.00011 -0.00004 0.00064 0.00059 1.90434 A3 1.97573 0.00004 -0.00034 -0.00117 -0.00168 1.97405 A4 2.08111 -0.00021 -0.00126 -0.00241 -0.00384 2.07727 A5 1.98085 0.00011 -0.00070 -0.00154 -0.00248 1.97837 A6 2.15832 0.00010 0.00095 -0.00113 -0.00018 2.15814 A7 2.12732 0.00002 -0.00061 0.00126 0.00066 2.12797 A8 1.99699 -0.00011 -0.00030 -0.00009 -0.00039 1.99660 A9 2.06457 0.00001 -0.00001 0.00004 0.00003 2.06460 A10 2.02391 -0.00004 0.00024 -0.00018 0.00006 2.02396 A11 1.83870 0.00004 0.00048 -0.00014 0.00034 1.83905 A12 1.95616 -0.00002 0.00039 0.00013 0.00052 1.95668 A13 1.96314 -0.00007 -0.00024 -0.00004 -0.00028 1.96286 A14 1.91641 -0.00002 -0.00054 -0.00048 -0.00103 1.91539 A15 1.91347 0.00007 0.00011 0.00010 0.00021 1.91368 A16 1.87590 0.00001 -0.00022 0.00041 0.00019 1.87610 A17 1.98395 0.00038 -0.00047 0.00045 -0.00003 1.98393 A18 1.89108 -0.00014 -0.00045 -0.00029 -0.00075 1.89033 A19 1.88862 -0.00006 0.00084 -0.00037 0.00047 1.88909 A20 1.92687 -0.00016 0.00019 -0.00095 -0.00076 1.92611 A21 1.91196 -0.00010 0.00009 0.00101 0.00111 1.91307 A22 1.85665 0.00007 -0.00018 0.00013 -0.00004 1.85661 A23 1.96606 0.00021 0.00051 -0.00011 0.00040 1.96646 A24 1.84742 0.00000 -0.00020 -0.00001 -0.00021 1.84720 A25 1.86047 -0.00014 0.00063 -0.00075 -0.00011 1.86036 A26 1.98231 -0.00022 -0.00087 -0.00002 -0.00090 1.98141 A27 1.92831 0.00013 0.00000 0.00081 0.00081 1.92913 A28 1.87209 0.00001 -0.00001 0.00001 -0.00001 1.87209 A29 1.92138 0.00001 0.00007 -0.00000 0.00007 1.92145 A30 1.91778 -0.00001 0.00001 -0.00026 -0.00025 1.91752 A31 1.93285 0.00001 -0.00016 0.00016 -0.00001 1.93284 A32 1.86327 -0.00000 0.00016 -0.00004 0.00012 1.86339 A33 1.91540 -0.00000 -0.00002 0.00015 0.00013 1.91553 A34 1.91189 -0.00001 -0.00004 -0.00001 -0.00006 1.91184 A35 1.94014 0.00019 -0.00002 0.00117 0.00115 1.94128 A36 1.94509 0.00002 0.00030 -0.00036 -0.00006 1.94504 A37 1.92424 -0.00025 -0.00078 -0.00055 -0.00132 1.92292 A38 1.88703 -0.00007 0.00027 -0.00064 -0.00036 1.88666 A39 1.88691 0.00006 0.00019 0.00021 0.00040 1.88732 A40 1.87822 0.00005 0.00005 0.00014 0.00020 1.87842 A41 2.18537 0.00000 -0.00018 0.00012 -0.00006 2.18531 A42 2.05606 0.00003 0.00003 0.00020 0.00023 2.05630 A43 2.04170 -0.00003 0.00016 -0.00033 -0.00017 2.04154 A44 2.02841 0.00009 0.00081 -0.00064 0.00017 2.02858 A45 2.14071 -0.00008 -0.00087 0.00070 -0.00016 2.14055 A46 2.11289 -0.00001 0.00004 -0.00016 -0.00011 2.11277 A47 2.09168 0.00098 0.00058 0.00184 0.00245 2.09413 A48 1.92536 0.00005 0.00021 -0.00004 0.00017 1.92553 A49 2.26610 -0.00103 -0.00086 -0.00181 -0.00264 2.26346 A50 2.09807 0.00085 0.00173 0.00097 0.00273 2.10080 A51 1.94868 0.00010 0.00013 0.00009 0.00022 1.94891 A52 2.23634 -0.00095 -0.00195 -0.00109 -0.00301 2.23333 A53 2.11688 0.00024 -0.00059 0.00107 0.00047 2.11735 A54 2.15637 -0.00028 0.00030 -0.00105 -0.00075 2.15562 A55 2.00990 0.00004 0.00028 -0.00001 0.00027 2.01017 A56 1.96454 -0.00001 0.00014 0.00008 0.00022 1.96476 A57 2.17401 -0.00004 -0.00008 -0.00003 -0.00012 2.17389 A58 2.14464 0.00004 -0.00004 -0.00005 -0.00011 2.14453 A59 2.16788 -0.00001 -0.00035 0.00008 -0.00027 2.16761 A60 2.01429 0.00008 0.00031 0.00030 0.00061 2.01490 A61 2.10091 -0.00008 0.00003 -0.00042 -0.00039 2.10052 D1 -3.13644 -0.00004 0.00110 0.00103 0.00222 -3.13422 D2 -0.00355 0.00001 0.00101 -0.00077 0.00023 -0.00332 D3 0.00216 -0.00001 -0.00083 0.00010 -0.00072 0.00144 D4 -3.13997 0.00002 0.00136 -0.00066 0.00070 -3.13927 D5 -3.10661 -0.00005 -0.00122 -0.00162 -0.00283 -3.10945 D6 1.09315 -0.00005 -0.00107 -0.00102 -0.00209 1.09107 D7 -1.02295 0.00002 -0.00091 -0.00161 -0.00252 -1.02547 D8 0.12907 0.00008 -0.00092 0.00588 0.00489 0.13397 D9 -3.06418 0.00006 -0.00125 0.00395 0.00263 -3.06155 D10 2.52848 0.00005 -0.00498 -0.00124 -0.00615 2.52232 D11 -0.66477 0.00003 -0.00531 -0.00317 -0.00841 -0.67319 D12 1.29341 0.00014 0.00103 -0.00441 -0.00338 1.29003 D13 -2.81371 0.00001 0.00012 -0.00452 -0.00440 -2.81811 D14 -0.82427 -0.00004 0.00029 -0.00485 -0.00456 -0.82883 D15 -1.81026 0.00006 -0.00052 -0.00583 -0.00636 -1.81661 D16 0.36581 -0.00008 -0.00143 -0.00594 -0.00737 0.35844 D17 2.35525 -0.00013 -0.00126 -0.00627 -0.00753 2.34772 D18 0.04603 0.00003 0.00085 -0.00045 0.00039 0.04641 D19 -3.10878 -0.00009 -0.00109 -0.00256 -0.00364 -3.11242 D20 -3.13093 0.00011 0.00229 0.00090 0.00318 -3.12775 D21 -0.00255 -0.00000 0.00035 -0.00120 -0.00085 -0.00340 D22 3.10669 0.00009 0.00189 0.00188 0.00375 3.11044 D23 -0.03438 0.00006 -0.00026 0.00262 0.00236 -0.03202 D24 -0.00023 0.00001 0.00045 0.00060 0.00103 0.00080 D25 -3.14130 -0.00002 -0.00170 0.00135 -0.00036 3.14153 D26 0.01549 0.00001 0.00011 0.00045 0.00055 0.01605 D27 -3.13746 0.00002 0.00092 0.00013 0.00105 -3.13642 D28 3.12935 -0.00002 -0.00063 -0.00111 -0.00175 3.12761 D29 0.03853 -0.00000 -0.00029 0.00076 0.00048 0.03901 D30 -0.03995 0.00002 0.00033 -0.00028 0.00005 -0.03990 D31 3.11293 0.00002 -0.00048 0.00004 -0.00045 3.11248 D32 0.01057 -0.00007 -0.00059 -0.00116 -0.00175 0.00882 D33 -3.11553 0.00004 0.00012 0.00157 0.00171 -3.11382 D34 3.13053 0.00005 -0.00267 0.01276 0.01009 3.14062 D35 -1.00375 0.00000 -0.00310 0.01164 0.00854 -0.99521 D36 1.00255 -0.00003 -0.00311 0.01145 0.00834 1.01090 D37 -1.04301 0.00004 -0.00221 0.01257 0.01036 -1.03265 D38 1.10589 -0.00001 -0.00264 0.01145 0.00880 1.11470 D39 3.11220 -0.00004 -0.00265 0.01126 0.00861 3.12081 D40 1.01417 0.00008 -0.00274 0.01285 0.01011 1.02428 D41 -3.12011 0.00003 -0.00316 0.01172 0.00856 -3.11156 D42 -1.11381 0.00000 -0.00317 0.01153 0.00836 -1.10545 D43 1.25800 0.00003 0.02700 0.01828 0.04527 1.30328 D44 -1.87297 -0.00003 0.02721 0.02046 0.04767 -1.82529 D45 -0.87118 0.00006 0.02779 0.01905 0.04684 -0.82435 D46 2.28103 0.00000 0.02801 0.02123 0.04924 2.33027 D47 -2.91020 0.00013 0.02784 0.01884 0.04667 -2.86353 D48 0.24202 0.00007 0.02805 0.02102 0.04907 0.29109 D49 -2.52543 0.00003 -0.00178 0.00395 0.00216 -2.52327 D50 0.60782 0.00004 -0.00412 0.00460 0.00049 0.60831 D51 1.65762 0.00003 -0.00126 0.00407 0.00280 1.66042 D52 -1.49232 0.00004 -0.00359 0.00472 0.00113 -1.49119 D53 -0.44683 0.00007 -0.00064 0.00348 0.00284 -0.44399 D54 2.68642 0.00008 -0.00297 0.00414 0.00117 2.68759 D55 2.15104 0.00001 -0.00017 0.00148 0.00131 2.15235 D56 -1.00097 0.00002 0.00058 0.00119 0.00177 -0.99921 D57 -2.08483 0.00001 0.00007 0.00128 0.00135 -2.08348 D58 1.04634 0.00002 0.00082 0.00098 0.00180 1.04814 D59 0.02970 -0.00000 -0.00009 0.00119 0.00110 0.03081 D60 -3.12231 0.00000 0.00066 0.00089 0.00156 -3.12075 D61 -1.01425 -0.00006 -0.00947 -0.00218 -0.01166 -1.02591 D62 2.14296 0.00006 -0.00725 0.00029 -0.00695 2.13600 D63 1.09213 -0.00001 -0.00893 -0.00244 -0.01138 1.08075 D64 -2.03385 0.00012 -0.00672 0.00004 -0.00667 -2.04052 D65 -3.10650 -0.00009 -0.00918 -0.00285 -0.01203 -3.11853 D66 0.05071 0.00003 -0.00696 -0.00037 -0.00733 0.04338 D67 -0.01603 -0.00001 -0.00180 0.00066 -0.00113 -0.01716 D68 3.13325 -0.00002 0.00036 0.00006 0.00041 3.13366 D69 3.07147 -0.00003 -0.00213 -0.00138 -0.00350 3.06797 D70 -0.06244 -0.00004 0.00003 -0.00198 -0.00195 -0.06439 D71 0.00402 -0.00000 -0.00094 0.00122 0.00028 0.00430 D72 3.13110 -0.00011 -0.00296 -0.00107 -0.00407 3.12703 D73 3.13579 0.00006 -0.00120 -0.00078 -0.00192 3.13386 D74 -0.02032 -0.00005 -0.00322 -0.00308 -0.00627 -0.02660 D75 -3.09612 0.00007 0.00262 0.00161 0.00424 -3.09188 D76 0.02925 -0.00005 0.00186 -0.00125 0.00063 0.02987 D77 0.03759 0.00008 0.00043 0.00223 0.00266 0.04025 D78 -3.12022 -0.00004 -0.00033 -0.00062 -0.00095 -3.12118 Item Value Threshold Converged? Maximum Force 0.001031 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.112112 0.010000 NO RMS Displacement 0.024087 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.695375 0.000000 3 N 6.787287 9.140283 0.000000 4 N 2.520337 5.909868 4.276721 0.000000 5 N 7.034704 8.957558 2.305401 4.816884 0.000000 6 N 5.814565 7.796539 4.123668 4.246384 2.384513 7 C 3.481446 1.409088 8.021957 4.637849 7.794129 8 C 2.818714 2.346520 7.275069 3.760407 7.481985 9 C 3.954485 7.220267 2.945350 1.489878 3.781646 10 C 8.159885 9.488702 4.734314 6.413990 2.431452 11 C 4.048000 5.092279 4.223421 2.516827 4.791163 12 C 6.856981 8.618424 3.531768 4.967358 1.336888 13 C 6.129660 8.466870 1.374469 3.743827 1.340542 14 C 1.752421 3.713318 6.133062 2.295061 6.429457 15 C 2.572664 4.738547 4.775922 1.403018 5.229175 16 C 4.780606 7.511534 2.448653 2.496186 2.400490 17 C 1.692461 5.992682 5.394443 1.327651 5.787891 18 C 4.673943 7.205671 3.663451 2.959656 2.704574 19 H 5.326915 0.969700 9.718074 6.577774 9.328397 20 H 7.777384 9.928687 1.014563 5.275363 2.384567 21 H 6.688189 9.441158 1.010953 4.184069 3.161869 22 H 3.134440 2.091129 8.431238 4.754696 8.112002 23 H 3.870910 2.094077 7.470756 4.516285 7.012162 24 H 2.973049 2.546608 8.083246 4.366051 8.446673 25 H 3.727318 2.552043 7.086302 4.103719 7.406090 26 H 4.183499 7.984158 3.422405 2.076500 4.361512 27 H 4.535508 7.438982 2.574056 2.084784 3.992665 28 H 8.166551 8.979411 5.420241 6.636888 3.169719 29 H 8.529371 10.120783 5.398070 6.902620 3.144869 30 H 8.948694 10.193982 4.667198 7.026148 2.516343 31 H 4.626510 5.612016 3.616764 2.828559 3.828598 32 H 4.611498 5.925993 3.913167 2.853345 4.995297 33 H 4.412433 4.373636 5.166174 3.414824 5.594079 34 H 2.472124 6.986223 5.586472 2.119392 5.984082 35 H 3.880721 6.680977 4.589770 2.705655 3.794811 6 7 8 9 10 6 N 0.000000 7 C 6.529740 0.000000 8 C 6.564196 1.539670 0.000000 9 C 3.796672 5.961445 5.116134 0.000000 10 C 2.430567 8.377441 8.504296 5.713621 0.000000 11 C 4.812506 4.164453 3.249459 2.986606 6.371039 12 C 1.348819 7.427244 7.365281 4.213705 1.500732 13 C 2.751123 7.271190 6.734284 2.550777 3.664874 14 C 5.528758 2.544033 1.499313 3.714537 7.636650 15 C 4.696140 3.578679 2.598394 2.550474 6.693919 16 C 2.408404 6.230111 5.697264 1.509260 4.205983 17 C 4.817356 4.684163 3.918981 2.464616 7.162682 18 C 1.330648 5.874651 5.677069 2.558458 3.638926 19 H 8.023945 1.954622 3.212388 7.861196 9.619683 20 H 4.581492 8.848580 8.152547 3.952797 4.667371 21 H 4.726414 8.301379 7.419639 2.765171 5.575418 22 H 6.593256 1.103221 2.176071 6.137979 8.588426 23 H 5.727828 1.101565 2.173579 5.677562 7.425702 24 H 7.527526 2.152050 1.095797 5.775079 9.542567 25 H 6.785337 2.149632 1.093761 5.285095 8.519008 26 H 4.323632 6.695241 5.822582 1.095887 6.268737 27 H 4.527781 6.295510 5.280320 1.093660 6.161262 28 H 2.712810 7.952974 8.248557 6.153028 1.095399 29 H 2.728498 8.958125 9.141954 6.195544 1.095739 30 H 3.343717 9.130620 9.170377 6.184427 1.090571 31 H 3.964392 4.628056 4.010744 2.924674 5.325161 32 H 5.436567 5.085820 3.973111 3.003812 6.870941 33 H 5.525270 3.682380 2.838937 4.061202 6.956248 34 H 4.992638 5.664170 4.966815 2.726185 7.343869 35 H 2.051557 5.298783 5.191456 2.797117 4.480989 11 12 13 14 15 11 C 0.000000 12 C 5.119535 0.000000 13 C 3.947091 2.298522 0.000000 14 C 2.577947 6.367733 5.566726 0.000000 15 C 1.497314 5.350216 4.288662 1.370733 0.000000 16 C 3.360743 2.705497 1.416459 4.414933 3.243345 17 C 3.686439 5.756612 4.777536 2.458293 2.295629 18 C 3.941266 2.271897 2.372953 4.478560 3.596353 19 H 5.794666 8.870732 8.954666 4.465469 5.457437 20 H 5.026291 3.717977 2.003228 7.070342 5.710158 21 H 4.486465 4.307260 2.063804 6.192305 4.859729 22 H 4.835954 7.636206 7.587368 2.797113 3.960113 23 H 3.835607 6.572046 6.635258 2.791246 3.465135 24 H 4.103747 8.364557 7.617482 2.142855 3.354886 25 H 2.876869 7.412709 6.678011 2.131910 2.758481 26 H 4.008668 4.784621 3.144781 4.352912 3.375936 27 H 2.733226 4.693114 2.680792 4.006624 2.731800 28 H 6.368348 2.140441 4.310144 7.544543 6.723479 29 H 7.180773 2.137860 4.293023 8.209227 7.329896 30 H 6.772232 2.144974 3.855360 8.317446 7.276021 31 H 1.094429 4.131245 3.169005 3.298405 2.150901 32 H 1.096081 5.576877 4.001922 3.274287 2.154823 33 H 1.090515 5.834475 4.892683 2.717565 2.134824 34 H 4.620917 5.944984 4.977069 3.528623 3.316821 35 H 4.108885 3.246886 3.381886 3.976404 3.387493 16 17 18 19 20 16 C 0.000000 17 C 3.415565 0.000000 18 C 1.394372 3.537512 0.000000 19 H 8.014028 6.623354 7.564456 0.000000 20 H 3.308619 6.394989 4.374247 10.474844 0.000000 21 H 2.732524 5.204077 4.060439 10.080604 1.692479 22 H 6.421698 4.504047 5.920122 2.367915 9.295858 23 H 5.692298 4.754337 5.234147 2.349429 8.234125 24 H 6.534623 4.306161 6.567444 3.456000 8.990771 25 H 5.823539 4.558253 5.957744 3.444781 7.900220 26 H 2.190726 2.522167 3.091082 8.632630 4.385850 27 H 2.152148 3.208655 3.410332 8.148837 3.567974 28 H 4.683799 7.372055 3.957255 9.021058 5.414662 29 H 4.702895 7.495584 3.981871 10.214263 5.345607 30 H 4.706471 7.886263 4.415126 10.356977 4.370151 31 H 2.786590 4.059277 3.292807 6.186568 4.334741 32 H 3.621367 4.069094 4.513003 6.694396 4.696825 33 H 4.364733 4.430340 4.781737 5.082742 5.888447 34 H 3.637331 1.081731 3.733332 7.578395 6.566518 35 H 2.161593 2.905886 1.091153 7.017170 5.377001 21 22 23 24 25 21 H 0.000000 22 H 8.659145 0.000000 23 H 7.865386 1.777951 0.000000 24 H 8.126491 2.510179 3.065573 0.000000 25 H 7.283339 3.065557 2.502218 1.752970 0.000000 26 H 2.975428 6.738427 6.502958 6.355940 6.104009 27 H 2.283367 6.626045 6.042223 5.905430 5.248152 28 H 6.302852 8.188388 6.939490 9.313654 8.245795 29 H 6.138265 9.048894 8.032097 10.151333 9.261512 30 H 5.556846 9.428659 8.172450 10.216441 9.080117 31 H 4.095658 5.260446 4.053916 4.971376 3.688647 32 H 4.025682 5.759433 4.865521 4.655692 3.508488 33 H 5.490188 4.540945 3.380891 3.709220 2.168226 34 H 5.281733 5.366627 5.723351 5.284128 5.635336 35 H 4.855409 5.174039 4.763243 6.010308 5.657478 26 27 28 29 30 26 H 0.000000 27 H 1.763064 0.000000 28 H 6.815716 6.610031 0.000000 29 H 6.601578 6.762232 1.758678 0.000000 30 H 6.747888 6.473851 1.787926 1.785875 0.000000 31 H 4.019166 2.788138 5.320748 6.178583 5.698803 32 H 3.932179 2.367658 6.993685 7.698535 7.145711 33 H 5.068472 3.801357 6.802278 7.814477 7.349314 34 H 2.343108 3.572167 7.666798 7.542063 8.077158 35 H 3.193714 3.790524 4.661378 4.700797 5.356940 31 32 33 34 35 31 H 0.000000 32 H 1.773259 0.000000 33 H 1.769172 1.764787 0.000000 34 H 4.887880 4.904185 5.442957 0.000000 35 H 3.683141 4.791789 4.876449 3.087879 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.722680 -1.195197 -1.348564 2 8 0 4.886391 2.427483 0.710826 3 7 0 -3.346118 -1.423124 1.682115 4 7 0 0.508379 -1.443243 -0.170666 5 7 0 -3.855373 0.485302 0.493231 6 7 0 -2.545365 1.265857 -1.339940 7 6 0 3.813346 1.803408 0.044016 8 6 0 3.621950 0.451280 0.755141 9 6 0 -0.902592 -1.843019 0.092159 10 6 0 -4.503492 2.530363 -0.651156 11 6 0 0.662471 -0.124209 1.967282 12 6 0 -3.581870 1.358135 -0.481770 13 6 0 -3.034922 -0.562132 0.656925 14 6 0 2.508705 -0.376024 0.185760 15 6 0 1.253347 -0.614554 0.681833 16 6 0 -1.880213 -0.718624 -0.148378 17 6 0 1.152254 -1.821120 -1.268523 18 6 0 -1.721605 0.238227 -1.150153 19 1 0 5.035583 3.303207 0.322025 20 1 0 -4.240763 -1.219660 2.115186 21 1 0 -3.175311 -2.412135 1.560841 22 1 0 4.029982 1.635120 -1.024555 23 1 0 2.882268 2.388929 0.104884 24 1 0 4.568304 -0.099180 0.708481 25 1 0 3.430182 0.645685 1.814265 26 1 0 -1.085642 -2.723370 -0.534294 27 1 0 -0.945036 -2.171814 1.134361 28 1 0 -3.938688 3.466294 -0.580949 29 1 0 -4.955038 2.507827 -1.649274 30 1 0 -5.289187 2.516426 0.105041 31 1 0 -0.253104 0.448426 1.789557 32 1 0 0.419242 -0.955300 2.639235 33 1 0 1.371998 0.522174 2.484954 34 1 0 0.707480 -2.460230 -2.019428 35 1 0 -0.871207 0.186954 -1.831921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6193063 0.1951465 0.1779445 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.7121884889 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70554789 A.U. after 11 cycles Convg = 0.9597D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000643308 RMS 0.000108591 Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00216 0.00260 0.00717 0.01016 Eigenvalues --- 0.01178 0.01246 0.01442 0.01488 0.01546 Eigenvalues --- 0.01694 0.01849 0.01886 0.02033 0.02078 Eigenvalues --- 0.02208 0.02249 0.02271 0.02632 0.03038 Eigenvalues --- 0.03502 0.04049 0.04790 0.05430 0.05483 Eigenvalues --- 0.05632 0.06016 0.06594 0.07294 0.07431 Eigenvalues --- 0.07526 0.07733 0.09635 0.10282 0.11086 Eigenvalues --- 0.13237 0.13368 0.13767 0.15786 0.15843 Eigenvalues --- 0.15956 0.16002 0.16013 0.16044 0.16055 Eigenvalues --- 0.16101 0.16296 0.16369 0.16856 0.21769 Eigenvalues --- 0.22194 0.22672 0.22954 0.23298 0.23984 Eigenvalues --- 0.24255 0.24951 0.25017 0.25086 0.25309 Eigenvalues --- 0.25607 0.27321 0.28007 0.28582 0.31479 Eigenvalues --- 0.32591 0.33783 0.33990 0.34295 0.34459 Eigenvalues --- 0.34516 0.34530 0.34582 0.34671 0.34709 Eigenvalues --- 0.34711 0.34739 0.34788 0.34882 0.35156 Eigenvalues --- 0.35531 0.35976 0.38602 0.40955 0.42011 Eigenvalues --- 0.42276 0.44065 0.44443 0.46076 0.50645 Eigenvalues --- 0.51234 0.51592 0.52433 0.52974 0.53737 Eigenvalues --- 0.55716 0.61200 0.62565 0.716191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.106 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36056 -0.11723 -0.31313 0.07784 -0.19867 DIIS coeff's: 0.52199 -0.33136 Cosine: 0.862 > 0.500 Length: 1.300 GDIIS step was calculated using 7 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03208475 RMS(Int)= 0.00054641 Iteration 2 RMS(Cart)= 0.00077367 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31160 -0.00034 0.00005 -0.00106 -0.00101 3.31059 R2 3.19829 -0.00001 0.00024 0.00009 0.00034 3.19862 R3 2.66279 0.00007 -0.00030 0.00003 -0.00027 2.66252 R4 1.83247 -0.00002 0.00003 -0.00003 -0.00000 1.83247 R5 2.59737 0.00064 0.00018 0.00020 0.00038 2.59775 R6 1.91725 0.00005 -0.00003 -0.00007 -0.00010 1.91714 R7 1.91042 0.00016 0.00015 -0.00009 0.00006 1.91048 R8 2.81546 0.00008 0.00009 0.00021 0.00030 2.81576 R9 2.65132 -0.00026 0.00026 -0.00075 -0.00049 2.65083 R10 2.50890 0.00001 0.00007 -0.00006 0.00002 2.50891 R11 2.52635 -0.00003 0.00011 -0.00023 -0.00013 2.52623 R12 2.53326 -0.00003 0.00007 0.00002 0.00009 2.53335 R13 2.54890 0.00007 0.00001 0.00015 0.00016 2.54906 R14 2.51456 -0.00011 -0.00003 -0.00030 -0.00033 2.51423 R15 2.90955 -0.00011 0.00043 -0.00015 0.00027 2.90983 R16 2.08479 0.00000 -0.00024 -0.00002 -0.00026 2.08452 R17 2.08166 0.00001 0.00015 0.00000 0.00015 2.08180 R18 2.83329 0.00014 0.00000 0.00021 0.00021 2.83350 R19 2.07076 0.00003 -0.00046 0.00005 -0.00040 2.07035 R20 2.06691 0.00006 0.00079 -0.00018 0.00061 2.06752 R21 2.85209 0.00003 -0.00042 0.00001 -0.00041 2.85167 R22 2.07093 -0.00002 -0.00005 0.00010 0.00004 2.07097 R23 2.06672 -0.00001 0.00031 -0.00017 0.00014 2.06686 R24 2.83597 0.00001 -0.00016 -0.00006 -0.00021 2.83576 R25 2.07000 0.00000 -0.00004 -0.00002 -0.00006 2.06995 R26 2.07065 0.00002 -0.00004 0.00004 0.00000 2.07065 R27 2.06088 0.00001 0.00001 0.00003 0.00004 2.06092 R28 2.82951 -0.00001 -0.00029 0.00001 -0.00029 2.82923 R29 2.06817 -0.00005 -0.00004 0.00001 -0.00003 2.06814 R30 2.07129 0.00005 -0.00011 0.00016 0.00005 2.07134 R31 2.06077 0.00002 0.00029 -0.00014 0.00014 2.06092 R32 2.67672 -0.00013 -0.00044 0.00002 -0.00043 2.67629 R33 2.59031 0.00013 -0.00048 0.00076 0.00028 2.59059 R34 2.63498 0.00010 0.00015 0.00024 0.00039 2.63537 R35 2.04418 0.00006 -0.00020 0.00003 -0.00017 2.04401 R36 2.06198 0.00005 -0.00035 0.00001 -0.00034 2.06164 A1 1.58897 0.00003 -0.00017 0.00003 -0.00014 1.58883 A2 1.90434 0.00001 0.00010 0.00021 0.00030 1.90465 A3 1.97405 0.00001 0.00096 0.00010 0.00104 1.97509 A4 2.07727 -0.00002 0.00042 -0.00013 0.00027 2.07754 A5 1.97837 0.00009 0.00140 0.00021 0.00158 1.97995 A6 2.15814 0.00004 0.00031 -0.00065 -0.00034 2.15780 A7 2.12797 -0.00002 0.00001 0.00069 0.00070 2.12867 A8 1.99660 -0.00002 -0.00027 -0.00000 -0.00027 1.99633 A9 2.06460 0.00001 0.00001 0.00003 0.00004 2.06464 A10 2.02396 -0.00004 0.00026 -0.00012 0.00013 2.02410 A11 1.83905 -0.00007 0.00048 -0.00035 0.00013 1.83918 A12 1.95668 0.00001 0.00057 0.00073 0.00130 1.95799 A13 1.96286 -0.00002 -0.00016 -0.00046 -0.00062 1.96224 A14 1.91539 0.00009 -0.00087 0.00047 -0.00041 1.91498 A15 1.91368 0.00002 -0.00017 -0.00025 -0.00042 1.91325 A16 1.87610 -0.00003 0.00010 -0.00013 -0.00003 1.87607 A17 1.98393 0.00021 -0.00083 0.00063 -0.00020 1.98373 A18 1.89033 -0.00017 -0.00025 -0.00130 -0.00155 1.88878 A19 1.88909 0.00008 0.00058 0.00124 0.00182 1.89092 A20 1.92611 0.00000 -0.00010 0.00037 0.00027 1.92638 A21 1.91307 -0.00016 0.00083 -0.00065 0.00019 1.91326 A22 1.85661 0.00002 -0.00019 -0.00036 -0.00054 1.85606 A23 1.96646 0.00009 0.00022 0.00016 0.00038 1.96685 A24 1.84720 0.00002 -0.00014 0.00015 0.00001 1.84721 A25 1.86036 -0.00008 0.00043 -0.00093 -0.00049 1.85986 A26 1.98141 -0.00011 -0.00123 0.00045 -0.00078 1.98063 A27 1.92913 0.00007 0.00090 0.00009 0.00099 1.93012 A28 1.87209 0.00000 -0.00014 -0.00002 -0.00017 1.87192 A29 1.92145 0.00001 -0.00001 -0.00002 -0.00003 1.92142 A30 1.91752 0.00002 -0.00006 -0.00004 -0.00009 1.91743 A31 1.93284 0.00002 0.00001 0.00015 0.00015 1.93300 A32 1.86339 -0.00002 0.00016 -0.00003 0.00013 1.86353 A33 1.91553 -0.00001 -0.00002 0.00008 0.00006 1.91560 A34 1.91184 -0.00003 -0.00008 -0.00015 -0.00023 1.91160 A35 1.94128 0.00013 0.00051 0.00081 0.00132 1.94260 A36 1.94504 0.00003 0.00017 -0.00003 0.00014 1.94518 A37 1.92292 -0.00012 -0.00099 -0.00023 -0.00122 1.92170 A38 1.88666 -0.00008 -0.00013 -0.00063 -0.00076 1.88590 A39 1.88732 0.00001 0.00026 -0.00005 0.00021 1.88753 A40 1.87842 0.00002 0.00019 0.00010 0.00029 1.87871 A41 2.18531 0.00001 -0.00020 0.00008 -0.00012 2.18519 A42 2.05630 0.00001 0.00022 0.00004 0.00027 2.05656 A43 2.04154 -0.00001 -0.00002 -0.00013 -0.00015 2.04138 A44 2.02858 0.00012 0.00075 -0.00044 0.00031 2.02889 A45 2.14055 -0.00014 -0.00075 0.00050 -0.00025 2.14030 A46 2.11277 0.00002 0.00004 -0.00002 0.00002 2.11279 A47 2.09413 0.00054 0.00131 0.00143 0.00276 2.09689 A48 1.92553 -0.00000 0.00017 0.00004 0.00021 1.92574 A49 2.26346 -0.00054 -0.00155 -0.00147 -0.00300 2.26046 A50 2.10080 0.00037 0.00217 0.00057 0.00275 2.10355 A51 1.94891 0.00002 0.00014 -0.00007 0.00008 1.94899 A52 2.23333 -0.00040 -0.00239 -0.00050 -0.00287 2.23046 A53 2.11735 0.00017 -0.00036 0.00073 0.00037 2.11773 A54 2.15562 -0.00015 0.00014 -0.00056 -0.00042 2.15520 A55 2.01017 -0.00001 0.00021 -0.00016 0.00005 2.01022 A56 1.96476 -0.00003 0.00013 -0.00000 0.00012 1.96488 A57 2.17389 -0.00003 -0.00014 -0.00025 -0.00040 2.17349 A58 2.14453 0.00006 0.00003 0.00026 0.00028 2.14482 A59 2.16761 0.00003 -0.00030 0.00014 -0.00015 2.16746 A60 2.01490 0.00001 0.00042 -0.00006 0.00036 2.01526 A61 2.10052 -0.00004 -0.00008 -0.00013 -0.00021 2.10031 D1 -3.13422 -0.00004 0.00302 -0.00026 0.00284 -3.13138 D2 -0.00332 -0.00003 0.00061 -0.00065 -0.00005 -0.00336 D3 0.00144 0.00004 -0.00067 0.00053 -0.00013 0.00131 D4 -3.13927 0.00001 0.00068 -0.00017 0.00051 -3.13876 D5 -3.10945 0.00002 -0.00381 -0.00118 -0.00499 -3.11443 D6 1.09107 -0.00006 -0.00336 -0.00192 -0.00529 1.08578 D7 -1.02547 -0.00002 -0.00380 -0.00195 -0.00575 -1.03122 D8 0.13397 -0.00005 -0.00286 0.00001 -0.00286 0.13111 D9 -3.06155 -0.00001 -0.00206 0.00081 -0.00125 -3.06280 D10 2.52232 0.00008 0.00111 0.00031 0.00143 2.52375 D11 -0.67319 0.00013 0.00191 0.00112 0.00304 -0.67015 D12 1.29003 0.00008 0.00202 -0.00309 -0.00107 1.28896 D13 -2.81811 0.00002 0.00051 -0.00231 -0.00180 -2.81990 D14 -0.82883 -0.00001 0.00048 -0.00268 -0.00220 -0.83103 D15 -1.81661 0.00003 0.00005 -0.00441 -0.00436 -1.82097 D16 0.35844 -0.00003 -0.00145 -0.00363 -0.00509 0.35335 D17 2.34772 -0.00006 -0.00148 -0.00400 -0.00549 2.34223 D18 0.04641 0.00001 0.00060 -0.00159 -0.00099 0.04542 D19 -3.11242 -0.00003 -0.00192 -0.00147 -0.00339 -3.11581 D20 -3.12775 0.00005 0.00243 -0.00035 0.00209 -3.12566 D21 -0.00340 0.00002 -0.00008 -0.00023 -0.00031 -0.00371 D22 3.11044 0.00000 0.00237 0.00091 0.00328 3.11372 D23 -0.03202 0.00003 0.00105 0.00160 0.00265 -0.02936 D24 0.00080 -0.00004 0.00057 -0.00028 0.00027 0.00107 D25 3.14153 -0.00001 -0.00076 0.00041 -0.00035 3.14117 D26 0.01605 -0.00000 -0.00007 0.00086 0.00079 0.01683 D27 -3.13642 -0.00001 0.00019 0.00011 0.00031 -3.13611 D28 3.12761 0.00003 0.00080 0.00036 0.00115 3.12876 D29 0.03901 -0.00001 0.00003 -0.00045 -0.00042 0.03859 D30 -0.03990 0.00001 -0.00035 0.00006 -0.00028 -0.04018 D31 3.11248 0.00002 -0.00061 0.00080 0.00019 3.11267 D32 0.00882 0.00001 0.00085 -0.00145 -0.00060 0.00822 D33 -3.11382 -0.00004 -0.00209 0.00164 -0.00044 -3.11426 D34 3.14062 -0.00005 0.00380 -0.00496 -0.00116 3.13946 D35 -0.99521 -0.00002 0.00290 -0.00500 -0.00210 -0.99731 D36 1.01090 -0.00004 0.00285 -0.00545 -0.00259 1.00830 D37 -1.03265 -0.00002 0.00430 -0.00404 0.00025 -1.03240 D38 1.11470 0.00000 0.00340 -0.00409 -0.00069 1.11401 D39 3.12081 -0.00002 0.00335 -0.00453 -0.00118 3.11962 D40 1.02428 0.00000 0.00380 -0.00407 -0.00027 1.02400 D41 -3.11156 0.00003 0.00290 -0.00411 -0.00121 -3.11277 D42 -1.10545 0.00001 0.00285 -0.00456 -0.00171 -1.10715 D43 1.30328 -0.00001 0.04625 0.01348 0.05973 1.36301 D44 -1.82529 -0.00003 0.04926 0.01395 0.06321 -1.76208 D45 -0.82435 0.00005 0.04726 0.01444 0.06170 -0.76265 D46 2.33027 0.00004 0.05026 0.01491 0.06517 2.39545 D47 -2.86353 0.00012 0.04705 0.01504 0.06209 -2.80144 D48 0.29109 0.00011 0.05005 0.01551 0.06556 0.35665 D49 -2.52327 0.00004 -0.00520 0.00610 0.00090 -2.52237 D50 0.60831 0.00008 -0.00579 0.00744 0.00165 0.60996 D51 1.66042 0.00003 -0.00428 0.00545 0.00117 1.66160 D52 -1.49119 0.00006 -0.00486 0.00678 0.00192 -1.48926 D53 -0.44399 0.00005 -0.00389 0.00510 0.00121 -0.44278 D54 2.68759 0.00008 -0.00447 0.00643 0.00196 2.68954 D55 2.15235 0.00002 0.00013 0.00155 0.00168 2.15403 D56 -0.99921 0.00001 0.00037 0.00087 0.00124 -0.99797 D57 -2.08348 0.00002 0.00029 0.00148 0.00177 -2.08171 D58 1.04814 0.00001 0.00053 0.00080 0.00133 1.04947 D59 0.03081 0.00001 0.00015 0.00137 0.00152 0.03232 D60 -3.12075 -0.00000 0.00039 0.00068 0.00108 -3.11967 D61 -1.02591 0.00000 -0.01148 0.00208 -0.00940 -1.03531 D62 2.13600 0.00004 -0.00857 0.00194 -0.00663 2.12938 D63 1.08075 0.00001 -0.01118 0.00181 -0.00937 1.07139 D64 -2.04052 0.00005 -0.00827 0.00166 -0.00660 -2.04712 D65 -3.11853 -0.00002 -0.01148 0.00177 -0.00971 -3.12824 D66 0.04338 0.00002 -0.00857 0.00162 -0.00694 0.03644 D67 -0.01716 -0.00000 -0.00100 -0.00036 -0.00136 -0.01852 D68 3.13366 -0.00003 -0.00046 -0.00158 -0.00205 3.13161 D69 3.06797 0.00005 -0.00015 0.00047 0.00033 3.06830 D70 -0.06439 0.00002 0.00040 -0.00076 -0.00036 -0.06475 D71 0.00430 0.00002 -0.00041 0.00061 0.00020 0.00450 D72 3.12703 -0.00001 -0.00308 0.00076 -0.00234 3.12469 D73 3.13386 0.00004 -0.00323 0.00019 -0.00299 3.13087 D74 -0.02660 0.00001 -0.00590 0.00034 -0.00553 -0.03212 D75 -3.09188 -0.00005 -0.00032 0.00051 0.00019 -3.09169 D76 0.02987 -0.00000 0.00276 -0.00273 0.00003 0.02991 D77 0.04025 -0.00002 -0.00087 0.00178 0.00090 0.04116 D78 -3.12118 0.00003 0.00221 -0.00146 0.00074 -3.12043 Item Value Threshold Converged? Maximum Force 0.000643 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.146980 0.010000 NO RMS Displacement 0.032111 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.721299 0.000000 3 N 6.788196 9.100046 0.000000 4 N 2.520600 5.900113 4.276779 0.000000 5 N 7.038443 8.913366 2.305834 4.816914 0.000000 6 N 5.820994 7.765826 4.123813 4.246494 2.384456 7 C 3.519268 1.408946 7.973160 4.624437 7.740600 8 C 2.820559 2.346646 7.271961 3.759692 7.479372 9 C 3.955159 7.201668 2.945284 1.490036 3.781509 10 C 8.165520 9.442890 4.734810 6.413839 2.431492 11 C 4.047025 5.047477 4.225976 2.518451 4.791470 12 C 6.862318 8.577521 3.532099 4.967426 1.336821 13 C 6.132163 8.428198 1.374670 3.743789 1.340590 14 C 1.751888 3.713385 6.133015 2.295027 6.430698 15 C 2.572498 4.719547 4.775300 1.402760 5.228155 16 C 4.783972 7.483638 2.448461 2.496454 2.400347 17 C 1.692638 6.001082 5.395330 1.327660 5.790581 18 C 4.679943 7.182208 3.663589 2.960154 2.704569 19 H 5.363325 0.969699 9.658919 6.563966 9.262371 20 H 7.778397 9.882872 1.014508 5.275305 2.385952 21 H 6.686993 9.406007 1.010985 4.182961 3.162660 22 H 3.185705 2.091794 8.373013 4.739301 8.032784 23 H 3.920946 2.093589 7.393944 4.493906 6.942133 24 H 2.953098 2.546328 8.102326 4.373744 8.452336 25 H 3.720808 2.552750 7.096544 4.105335 7.433685 26 H 4.183713 7.974019 3.422403 2.076660 4.361015 27 H 4.533969 7.414654 2.574810 2.084604 3.993720 28 H 8.171788 8.930298 5.421451 6.636350 3.170226 29 H 8.536422 10.082345 5.397558 6.902815 3.144229 30 H 8.953580 10.141995 4.668118 7.026044 2.516687 31 H 4.627573 5.552421 3.630105 2.835500 3.834945 32 H 4.611371 5.888736 3.905281 2.852143 4.985412 33 H 4.408331 4.318896 5.171792 3.415189 5.601235 34 H 2.471970 6.998621 5.588263 2.119486 5.988163 35 H 3.888339 6.669707 4.589518 2.706250 3.794640 6 7 8 9 10 6 N 0.000000 7 C 6.491084 0.000000 8 C 6.564251 1.539815 0.000000 9 C 3.796195 5.937283 5.114796 0.000000 10 C 2.430428 8.323069 8.502473 5.713251 0.000000 11 C 4.812415 4.106989 3.242786 2.989418 6.370053 12 C 1.348905 7.377345 7.363742 4.213451 1.500619 13 C 2.751042 7.223639 6.731437 2.550657 3.664909 14 C 5.531921 2.544084 1.499426 3.714598 7.638881 15 C 4.695718 3.551422 2.596798 2.550157 6.692813 16 C 2.408335 6.194452 5.695932 1.509041 4.205823 17 C 4.821287 4.695827 3.919456 2.465238 7.166146 18 C 1.330472 5.844026 5.677737 2.558150 3.638705 19 H 7.977102 1.954697 3.212689 7.834323 9.549507 20 H 4.582557 8.794278 8.148413 3.952850 4.668985 21 H 4.726282 8.259027 7.415377 2.764157 5.576222 22 H 6.516879 1.103082 2.175797 6.109966 8.493151 23 H 5.694205 1.101643 2.173456 5.637908 7.369102 24 H 7.518851 2.150863 1.095584 5.787330 9.536473 25 H 6.822582 2.151352 1.094083 5.288604 8.559909 26 H 4.321995 6.682048 5.822080 1.095909 6.267617 27 H 4.528492 6.264488 5.277972 1.093733 6.162237 28 H 2.712101 7.894835 8.246562 6.152485 1.095368 29 H 2.728750 8.912470 9.141755 6.195031 1.095739 30 H 3.343724 9.070017 9.167238 6.184408 1.090590 31 H 3.966383 4.555517 3.999697 2.936825 5.325489 32 H 5.428556 5.037636 3.971920 3.000014 6.861042 33 H 5.532784 3.614865 2.827947 4.063870 6.964234 34 H 4.997684 5.680809 4.967345 2.727298 7.348831 35 H 2.051485 5.283184 5.194369 2.796406 4.480790 11 12 13 14 15 11 C 0.000000 12 C 5.119207 0.000000 13 C 3.948054 2.298531 0.000000 14 C 2.576134 6.369963 5.567234 0.000000 15 C 1.497163 5.349352 4.287540 1.370880 0.000000 16 C 3.362136 2.705453 1.416234 4.416280 3.242760 17 C 3.687154 5.760110 4.779564 2.457863 2.295217 18 C 3.942369 2.271917 2.372975 4.481844 3.596528 19 H 5.734131 8.808818 8.897810 4.465678 5.431379 20 H 5.027516 3.719286 2.004028 7.069836 5.708929 21 H 4.488342 4.307735 2.064170 6.190470 4.857907 22 H 4.776462 7.551748 7.522516 2.796579 3.930033 23 H 3.743167 6.516383 6.567879 2.790778 3.421730 24 H 4.125450 8.361855 7.627529 2.142986 3.368686 25 H 2.885117 7.448211 6.696701 2.132388 2.764144 26 H 4.011900 4.783638 3.144607 4.352881 3.375909 27 H 2.737744 4.694088 2.681644 4.005684 2.731726 28 H 6.367041 2.140298 4.310408 7.546705 6.722249 29 H 7.180284 2.137696 4.292574 8.212500 7.329365 30 H 6.770899 2.144998 3.855731 8.318882 7.274546 31 H 1.094413 4.134067 3.179003 3.295998 2.151691 32 H 1.096106 5.567371 3.992551 3.274923 2.154807 33 H 1.090591 5.842134 4.898423 2.713105 2.133872 34 H 4.622272 5.949881 4.980388 3.528036 3.316435 35 H 4.110336 3.246886 3.381613 3.981072 3.388506 16 17 18 19 20 16 C 0.000000 17 C 3.418226 0.000000 18 C 1.394575 3.541482 0.000000 19 H 7.973088 6.635533 7.528994 0.000000 20 H 3.308913 6.396160 4.375075 10.407470 0.000000 21 H 2.731830 5.203305 4.059984 10.029749 1.693337 22 H 6.369133 4.519533 5.860515 2.367157 9.230389 23 H 5.644579 4.769919 5.205758 2.351021 8.150304 24 H 6.540323 4.301487 6.562507 3.454394 9.009653 25 H 5.841827 4.555177 5.987505 3.447191 7.911579 26 H 2.190011 2.522259 3.089433 8.617648 4.386304 27 H 2.152721 3.207410 3.411088 8.113898 3.568361 28 H 4.683505 7.374881 3.956632 8.945237 5.416940 29 H 4.702659 7.499850 3.981778 10.154575 5.346246 30 H 4.706554 7.889574 4.415141 10.277944 4.372196 31 H 2.796381 4.064935 3.298012 6.105943 4.345816 32 H 3.613891 4.068124 4.506566 6.640992 4.687360 33 H 4.369964 4.428921 4.788580 5.011705 5.893359 34 H 3.641018 1.081643 3.738067 7.596714 6.568992 35 H 2.161497 2.910411 1.090972 6.999236 5.377409 21 22 23 24 25 21 H 0.000000 22 H 8.613270 0.000000 23 H 7.795294 1.777884 0.000000 24 H 8.146562 2.508192 3.064533 0.000000 25 H 7.284562 3.066575 2.504412 1.752701 0.000000 26 H 2.974982 6.725792 6.477797 6.366794 6.102552 27 H 2.282316 6.596483 5.986067 5.927126 5.245096 28 H 6.303968 8.083490 6.882254 9.304110 8.292052 29 H 6.138165 8.961140 7.991203 10.142439 9.303203 30 H 5.558446 9.330299 8.102976 10.214255 9.118178 31 H 4.109231 5.176541 3.946033 4.981665 3.704456 32 H 4.018209 5.716038 4.776990 4.693605 3.507252 33 H 5.493158 4.474117 3.275949 3.728262 2.177934 34 H 5.281917 5.388961 5.746352 5.276964 5.631140 35 H 4.854255 5.128169 4.761756 5.999468 5.687796 26 27 28 29 30 26 H 0.000000 27 H 1.763032 0.000000 28 H 6.814227 6.611252 0.000000 29 H 6.600036 6.762755 1.758742 0.000000 30 H 6.747540 6.475106 1.787956 1.785744 0.000000 31 H 4.031327 2.803792 5.318450 6.179767 5.699442 32 H 3.930306 2.364986 6.984485 7.689007 7.135057 33 H 5.070580 3.804285 6.810872 7.822713 7.356657 34 H 2.343441 3.571089 7.670847 7.547815 8.082230 35 H 3.191185 3.790731 4.660712 4.700876 5.356898 31 32 33 34 35 31 H 0.000000 32 H 1.772775 0.000000 33 H 1.769357 1.765057 0.000000 34 H 4.895556 4.903032 5.442176 0.000000 35 H 3.687038 4.787383 4.882886 3.092460 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.727542 -1.228836 -1.340630 2 8 0 4.841725 2.470000 0.693948 3 7 0 -3.332752 -1.396577 1.712942 4 7 0 0.514157 -1.449531 -0.155032 5 7 0 -3.846820 0.490947 0.492344 6 7 0 -2.545183 1.237322 -1.360841 7 6 0 3.763159 1.835075 0.046881 8 6 0 3.628728 0.461490 0.729686 9 6 0 -0.895955 -1.844406 0.120406 10 6 0 -4.499622 2.514936 -0.686414 11 6 0 0.678193 -0.088388 1.957544 12 6 0 -3.577634 1.345800 -0.499551 13 6 0 -3.025521 -0.553319 0.671672 14 6 0 2.516937 -0.379064 0.176816 15 6 0 1.261697 -0.605274 0.679324 16 6 0 -1.874686 -0.724727 -0.135740 17 6 0 1.155953 -1.850268 -1.245990 18 6 0 -1.720874 0.213204 -1.156263 19 1 0 4.959357 3.356772 0.319628 20 1 0 -4.224549 -1.185106 2.147919 21 1 0 -3.160852 -2.387405 1.609016 22 1 0 3.947076 1.697979 -1.032086 23 1 0 2.820472 2.395060 0.153542 24 1 0 4.586135 -0.062804 0.635929 25 1 0 3.469750 0.623157 1.800016 26 1 0 -1.081854 -2.735154 -0.490354 27 1 0 -0.933516 -2.155883 1.168177 28 1 0 -3.934015 3.451703 -0.637548 29 1 0 -4.956832 2.473166 -1.681330 30 1 0 -5.281211 2.516132 0.074180 31 1 0 -0.232233 0.490423 1.773580 32 1 0 0.428170 -0.905938 2.643510 33 1 0 1.396030 0.558962 2.462557 34 1 0 0.709590 -2.503778 -1.983307 35 1 0 -0.874042 0.148614 -1.841042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6144802 0.1961949 0.1785076 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1436.9979341921 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70556930 A.U. after 12 cycles Convg = 0.2836D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000383067 RMS 0.000070079 Step number 24 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00030 0.00201 0.00261 0.00656 0.01016 Eigenvalues --- 0.01177 0.01247 0.01431 0.01480 0.01514 Eigenvalues --- 0.01691 0.01831 0.01958 0.02034 0.02081 Eigenvalues --- 0.02220 0.02250 0.02272 0.02622 0.03053 Eigenvalues --- 0.03514 0.04123 0.04819 0.05443 0.05491 Eigenvalues --- 0.05649 0.06020 0.06593 0.07288 0.07430 Eigenvalues --- 0.07526 0.07733 0.09626 0.10271 0.11086 Eigenvalues --- 0.13010 0.13370 0.13674 0.15660 0.15853 Eigenvalues --- 0.15965 0.16002 0.16020 0.16045 0.16054 Eigenvalues --- 0.16119 0.16285 0.16344 0.16896 0.19553 Eigenvalues --- 0.22074 0.22514 0.22721 0.23146 0.23979 Eigenvalues --- 0.24327 0.24994 0.25050 0.25189 0.25305 Eigenvalues --- 0.25607 0.27142 0.27539 0.28762 0.31611 Eigenvalues --- 0.32744 0.33798 0.34009 0.34290 0.34447 Eigenvalues --- 0.34519 0.34536 0.34572 0.34670 0.34699 Eigenvalues --- 0.34711 0.34727 0.34786 0.34918 0.35084 Eigenvalues --- 0.35901 0.36140 0.38586 0.40970 0.42113 Eigenvalues --- 0.42381 0.44060 0.44457 0.46791 0.50603 Eigenvalues --- 0.51279 0.51801 0.52695 0.52994 0.54512 Eigenvalues --- 0.56456 0.61205 0.62517 0.702211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.305 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73610 -0.61578 -0.11924 -0.03861 0.25392 DIIS coeff's: -0.40814 0.08143 0.11033 Cosine: 0.591 > 0.500 Length: 2.741 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03926239 RMS(Int)= 0.00077889 Iteration 2 RMS(Cart)= 0.00114094 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.31059 -0.00038 -0.00082 -0.00109 -0.00191 3.30868 R2 3.19862 -0.00010 0.00008 -0.00006 0.00001 3.19863 R3 2.66252 0.00018 -0.00013 0.00028 0.00014 2.66267 R4 1.83247 -0.00003 0.00001 -0.00005 -0.00004 1.83243 R5 2.59775 0.00035 -0.00033 0.00065 0.00033 2.59808 R6 1.91714 0.00004 -0.00012 0.00006 -0.00006 1.91708 R7 1.91048 0.00006 -0.00009 0.00007 -0.00002 1.91047 R8 2.81576 -0.00000 -0.00011 0.00036 0.00025 2.81601 R9 2.65083 -0.00027 -0.00023 -0.00051 -0.00073 2.65010 R10 2.50891 0.00007 0.00011 0.00013 0.00023 2.50915 R11 2.52623 -0.00005 -0.00017 -0.00003 -0.00020 2.52602 R12 2.53335 -0.00007 0.00020 -0.00009 0.00011 2.53346 R13 2.54906 0.00005 0.00012 0.00012 0.00024 2.54930 R14 2.51423 -0.00001 -0.00016 -0.00004 -0.00020 2.51402 R15 2.90983 -0.00011 0.00057 -0.00043 0.00015 2.90997 R16 2.08452 -0.00004 -0.00034 -0.00017 -0.00051 2.08402 R17 2.08180 0.00001 0.00009 0.00014 0.00023 2.08203 R18 2.83350 0.00012 0.00012 0.00014 0.00026 2.83376 R19 2.07035 0.00007 -0.00045 0.00021 -0.00024 2.07012 R20 2.06752 -0.00008 0.00037 -0.00014 0.00023 2.06775 R21 2.85167 0.00010 -0.00012 -0.00008 -0.00020 2.85148 R22 2.07097 -0.00002 0.00007 -0.00009 -0.00002 2.07095 R23 2.06686 -0.00006 0.00013 -0.00019 -0.00006 2.06680 R24 2.83576 0.00006 -0.00006 0.00005 -0.00001 2.83575 R25 2.06995 0.00002 -0.00003 0.00001 -0.00002 2.06992 R26 2.07065 0.00003 0.00001 0.00004 0.00005 2.07070 R27 2.06092 0.00001 0.00002 0.00001 0.00003 2.06095 R28 2.82923 0.00004 -0.00018 -0.00000 -0.00019 2.82904 R29 2.06814 -0.00001 0.00002 -0.00003 -0.00001 2.06813 R30 2.07134 0.00004 -0.00001 0.00008 0.00007 2.07141 R31 2.06092 -0.00000 0.00007 0.00009 0.00016 2.06108 R32 2.67629 0.00002 -0.00014 -0.00006 -0.00019 2.67610 R33 2.59059 0.00016 0.00019 0.00016 0.00035 2.59094 R34 2.63537 0.00000 0.00021 0.00002 0.00024 2.63560 R35 2.04401 0.00012 -0.00004 0.00006 0.00002 2.04403 R36 2.06164 0.00018 -0.00014 0.00020 0.00006 2.06169 A1 1.58883 0.00011 -0.00001 0.00027 0.00026 1.58910 A2 1.90465 -0.00003 0.00023 -0.00035 -0.00012 1.90452 A3 1.97509 -0.00004 0.00050 -0.00083 -0.00020 1.97488 A4 2.07754 0.00004 0.00076 -0.00118 -0.00030 2.07724 A5 1.97995 0.00002 0.00106 -0.00111 0.00010 1.98005 A6 2.15780 0.00005 -0.00020 0.00021 0.00000 2.15780 A7 2.12867 -0.00010 0.00045 -0.00034 0.00011 2.12877 A8 1.99633 0.00004 -0.00019 0.00013 -0.00006 1.99627 A9 2.06464 -0.00001 0.00003 0.00006 0.00009 2.06472 A10 2.02410 -0.00008 0.00001 -0.00009 -0.00009 2.02401 A11 1.83918 -0.00012 0.00002 -0.00027 -0.00025 1.83893 A12 1.95799 -0.00000 0.00123 -0.00065 0.00058 1.95857 A13 1.96224 0.00002 -0.00046 0.00052 0.00006 1.96230 A14 1.91498 0.00007 -0.00050 -0.00020 -0.00071 1.91427 A15 1.91325 0.00008 -0.00040 0.00099 0.00059 1.91385 A16 1.87607 -0.00004 0.00007 -0.00035 -0.00028 1.87579 A17 1.98373 0.00007 -0.00090 0.00017 -0.00073 1.98300 A18 1.88878 -0.00001 -0.00083 0.00066 -0.00017 1.88861 A19 1.89092 0.00001 0.00146 -0.00039 0.00107 1.89198 A20 1.92638 0.00000 0.00050 0.00041 0.00091 1.92729 A21 1.91326 -0.00007 0.00031 -0.00065 -0.00034 1.91292 A22 1.85606 -0.00000 -0.00051 -0.00023 -0.00074 1.85532 A23 1.96685 -0.00001 0.00043 -0.00045 -0.00002 1.96683 A24 1.84721 0.00001 -0.00002 -0.00000 -0.00002 1.84719 A25 1.85986 -0.00001 -0.00022 0.00003 -0.00019 1.85967 A26 1.98063 -0.00000 -0.00064 0.00036 -0.00028 1.98036 A27 1.93012 0.00001 0.00069 -0.00025 0.00044 1.93056 A28 1.87192 0.00000 -0.00028 0.00033 0.00005 1.87197 A29 1.92142 0.00003 -0.00001 0.00010 0.00009 1.92151 A30 1.91743 0.00003 -0.00011 0.00010 -0.00001 1.91742 A31 1.93300 0.00000 0.00016 -0.00006 0.00010 1.93309 A32 1.86353 -0.00003 0.00004 -0.00009 -0.00005 1.86348 A33 1.91560 -0.00001 0.00005 0.00004 0.00009 1.91569 A34 1.91160 -0.00002 -0.00013 -0.00009 -0.00022 1.91138 A35 1.94260 0.00002 0.00080 -0.00017 0.00063 1.94323 A36 1.94518 0.00004 0.00028 0.00011 0.00039 1.94557 A37 1.92170 -0.00001 -0.00092 0.00018 -0.00074 1.92096 A38 1.88590 -0.00004 -0.00064 -0.00009 -0.00073 1.88517 A39 1.88753 -0.00000 0.00010 -0.00001 0.00009 1.88762 A40 1.87871 -0.00001 0.00037 -0.00004 0.00033 1.87905 A41 2.18519 0.00005 0.00001 -0.00000 0.00000 2.18519 A42 2.05656 -0.00005 0.00017 -0.00008 0.00009 2.05665 A43 2.04138 -0.00000 -0.00018 0.00009 -0.00009 2.04129 A44 2.02889 0.00001 0.00011 -0.00011 0.00000 2.02889 A45 2.14030 -0.00003 -0.00002 0.00010 0.00008 2.14038 A46 2.11279 0.00002 -0.00003 -0.00005 -0.00008 2.11272 A47 2.09689 0.00023 0.00129 0.00119 0.00244 2.09933 A48 1.92574 -0.00004 0.00017 0.00003 0.00019 1.92593 A49 2.26046 -0.00020 -0.00143 -0.00122 -0.00269 2.25777 A50 2.10355 0.00004 0.00194 0.00034 0.00227 2.10581 A51 1.94899 -0.00001 -0.00001 -0.00006 -0.00006 1.94893 A52 2.23046 -0.00003 -0.00194 -0.00026 -0.00221 2.22825 A53 2.11773 0.00015 -0.00005 0.00060 0.00056 2.11829 A54 2.15520 -0.00012 0.00006 -0.00065 -0.00059 2.15462 A55 2.01022 -0.00003 -0.00001 0.00004 0.00003 2.01025 A56 1.96488 -0.00011 0.00004 -0.00037 -0.00033 1.96455 A57 2.17349 0.00005 -0.00011 0.00016 0.00005 2.17354 A58 2.14482 0.00006 0.00007 0.00021 0.00028 2.14510 A59 2.16746 0.00005 0.00000 0.00004 0.00004 2.16750 A60 2.01526 -0.00002 0.00015 0.00007 0.00022 2.01548 A61 2.10031 -0.00003 -0.00015 -0.00009 -0.00024 2.10007 D1 -3.13138 -0.00004 0.00381 -0.00001 0.00377 -3.12761 D2 -0.00336 -0.00005 -0.00040 -0.00004 -0.00044 -0.00380 D3 0.00131 0.00006 0.00014 0.00035 0.00049 0.00180 D4 -3.13876 0.00002 0.00081 0.00012 0.00093 -3.13783 D5 -3.11443 -0.00003 -0.00520 -0.00243 -0.00763 -3.12206 D6 1.08578 -0.00004 -0.00527 -0.00166 -0.00693 1.07884 D7 -1.03122 0.00000 -0.00593 -0.00111 -0.00704 -1.03826 D8 0.13111 0.00003 -0.00121 0.00193 0.00077 0.13188 D9 -3.06280 0.00004 0.00016 0.00076 0.00097 -3.06183 D10 2.52375 0.00007 0.00280 -0.00244 0.00031 2.52407 D11 -0.67015 0.00007 0.00417 -0.00361 0.00052 -0.66964 D12 1.28896 0.00000 -0.00009 -0.00291 -0.00301 1.28595 D13 -2.81990 0.00000 -0.00064 -0.00274 -0.00338 -2.82328 D14 -0.83103 0.00000 -0.00106 -0.00235 -0.00342 -0.83445 D15 -1.82097 -0.00001 -0.00220 -0.00283 -0.00504 -1.82601 D16 0.35335 -0.00001 -0.00275 -0.00266 -0.00541 0.34794 D17 2.34223 -0.00001 -0.00318 -0.00227 -0.00545 2.33678 D18 0.04542 -0.00001 -0.00142 -0.00052 -0.00193 0.04349 D19 -3.11581 0.00001 -0.00245 0.00063 -0.00183 -3.11763 D20 -3.12566 0.00000 0.00056 -0.00060 -0.00003 -3.12570 D21 -0.00371 0.00002 -0.00048 0.00055 0.00007 -0.00364 D22 3.11372 -0.00004 0.00209 -0.00065 0.00144 3.11516 D23 -0.02936 -0.00000 0.00142 -0.00042 0.00101 -0.02836 D24 0.00107 -0.00005 0.00016 -0.00058 -0.00042 0.00065 D25 3.14117 -0.00001 -0.00050 -0.00035 -0.00085 3.14032 D26 0.01683 -0.00001 0.00034 -0.00030 0.00004 0.01687 D27 -3.13611 -0.00001 0.00011 -0.00008 0.00004 -3.13607 D28 3.12876 0.00001 0.00088 -0.00070 0.00019 3.12894 D29 0.03859 0.00000 -0.00046 0.00044 -0.00002 0.03857 D30 -0.04018 0.00000 0.00023 -0.00044 -0.00021 -0.04039 D31 3.11267 0.00000 0.00045 -0.00066 -0.00021 3.11246 D32 0.00822 0.00002 -0.00070 0.00109 0.00039 0.00861 D33 -3.11426 -0.00003 -0.00073 -0.00044 -0.00117 -3.11543 D34 3.13946 -0.00002 -0.00049 -0.00279 -0.00328 3.13618 D35 -0.99731 0.00002 -0.00107 -0.00166 -0.00273 -1.00004 D36 1.00830 0.00001 -0.00134 -0.00179 -0.00314 1.00517 D37 -1.03240 -0.00006 0.00071 -0.00383 -0.00312 -1.03552 D38 1.11401 -0.00002 0.00013 -0.00270 -0.00256 1.11145 D39 3.11962 -0.00002 -0.00014 -0.00283 -0.00297 3.11665 D40 1.02400 -0.00003 0.00026 -0.00379 -0.00352 1.02048 D41 -3.11277 0.00002 -0.00032 -0.00265 -0.00297 -3.11574 D42 -1.10715 0.00001 -0.00059 -0.00279 -0.00338 -1.11053 D43 1.36301 0.00003 0.06468 0.00616 0.07084 1.43385 D44 -1.76208 0.00004 0.06973 0.00618 0.07590 -1.68618 D45 -0.76265 -0.00000 0.06602 0.00487 0.07090 -0.69175 D46 2.39545 0.00001 0.07107 0.00489 0.07596 2.47141 D47 -2.80144 0.00005 0.06617 0.00530 0.07147 -2.72997 D48 0.35665 0.00006 0.07122 0.00532 0.07653 0.43319 D49 -2.52237 0.00004 -0.00380 0.00813 0.00432 -2.51804 D50 0.60996 0.00006 -0.00229 0.00721 0.00492 0.61488 D51 1.66160 0.00004 -0.00363 0.00819 0.00457 1.66616 D52 -1.48926 0.00006 -0.00211 0.00728 0.00517 -1.48410 D53 -0.44278 0.00003 -0.00332 0.00770 0.00437 -0.43841 D54 2.68954 0.00005 -0.00181 0.00678 0.00497 2.69452 D55 2.15403 0.00001 0.00103 0.00123 0.00227 2.15629 D56 -0.99797 0.00001 0.00083 0.00144 0.00227 -0.99570 D57 -2.08171 0.00001 0.00101 0.00124 0.00225 -2.07946 D58 1.04947 0.00000 0.00081 0.00144 0.00225 1.05172 D59 0.03232 0.00001 0.00087 0.00116 0.00203 0.03436 D60 -3.11967 0.00000 0.00067 0.00137 0.00203 -3.11764 D61 -1.03531 0.00003 -0.01045 0.00218 -0.00827 -1.04357 D62 2.12938 0.00001 -0.00925 0.00083 -0.00842 2.12095 D63 1.07139 0.00002 -0.01053 0.00203 -0.00849 1.06290 D64 -2.04712 0.00000 -0.00933 0.00068 -0.00865 -2.05576 D65 -3.12824 0.00003 -0.01049 0.00218 -0.00830 -3.13655 D66 0.03644 0.00001 -0.00929 0.00083 -0.00846 0.02798 D67 -0.01852 0.00003 -0.00000 0.00051 0.00050 -0.01801 D68 3.13161 0.00001 -0.00140 0.00136 -0.00004 3.13157 D69 3.06830 0.00003 0.00144 -0.00071 0.00072 3.06902 D70 -0.06475 0.00001 0.00004 0.00013 0.00017 -0.06458 D71 0.00450 0.00003 0.00056 -0.00026 0.00029 0.00480 D72 3.12469 0.00004 -0.00053 0.00099 0.00047 3.12516 D73 3.13087 0.00002 -0.00405 -0.00028 -0.00435 3.12652 D74 -0.03212 0.00004 -0.00514 0.00098 -0.00417 -0.03630 D75 -3.09169 -0.00005 -0.00085 -0.00009 -0.00094 -3.09263 D76 0.02991 0.00000 -0.00082 0.00152 0.00069 0.03060 D77 0.04116 -0.00003 0.00058 -0.00095 -0.00037 0.04079 D78 -3.12043 0.00002 0.00061 0.00065 0.00126 -3.11917 Item Value Threshold Converged? Maximum Force 0.000383 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.179642 0.010000 NO RMS Displacement 0.039290 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.751360 0.000000 3 N 6.787004 9.043330 0.000000 4 N 2.520427 5.887227 4.275509 0.000000 5 N 7.039443 8.852965 2.306032 4.816049 0.000000 6 N 5.825379 7.725649 4.124083 4.246962 2.384477 7 C 3.562391 1.409023 7.906747 4.606824 7.669997 8 C 2.821740 2.346542 7.263759 3.758889 7.471907 9 C 3.955225 7.177771 2.946003 1.490170 3.781642 10 C 8.168408 9.381665 4.734973 6.413472 2.431463 11 C 4.045834 4.993474 4.220806 2.519657 4.785789 12 C 6.865039 8.522702 3.532242 4.967151 1.336714 13 C 6.132528 8.375580 1.374843 3.742857 1.340647 14 C 1.750879 3.713111 6.128935 2.294815 6.428454 15 C 2.571931 4.695974 4.770483 1.402373 5.224267 16 C 4.785772 7.446577 2.448577 2.496464 2.400255 17 C 1.692644 6.010284 5.396235 1.327784 5.792804 18 C 4.684301 7.151412 3.663841 2.961045 2.704496 19 H 5.404953 0.969678 9.578611 6.545721 9.175276 20 H 7.777169 9.819398 1.014477 5.273980 2.385998 21 H 6.685848 9.358019 1.010976 4.181777 3.162780 22 H 3.247076 2.092051 8.295223 4.719873 7.931243 23 H 3.975393 2.093792 7.294072 4.464984 6.853152 24 H 2.931413 2.547237 8.119217 4.382605 8.452642 25 H 3.710173 2.552102 7.106463 4.108231 7.463715 26 H 4.183294 7.960070 3.426483 2.076752 4.361999 27 H 4.532638 7.385051 2.574293 2.084554 3.994269 28 H 8.173354 8.865029 5.422563 6.635565 3.170950 29 H 8.542300 10.031950 5.396786 6.903637 3.143440 30 H 8.955144 10.071364 4.668432 7.025117 2.516866 31 H 4.626613 5.481661 3.635131 2.840912 3.834140 32 H 4.612283 5.842670 3.888989 2.851038 4.969444 33 H 4.404823 4.253996 5.168213 3.415474 5.600672 34 H 2.472013 7.012732 5.591900 2.119767 5.993159 35 H 3.895247 6.656560 4.589641 2.708324 3.794614 6 7 8 9 10 6 N 0.000000 7 C 6.442412 0.000000 8 C 6.562007 1.539891 0.000000 9 C 3.795849 5.906246 5.113623 0.000000 10 C 2.430462 8.253268 8.496240 5.713148 0.000000 11 C 4.810204 4.037266 3.237327 2.991899 6.364827 12 C 1.349033 7.312907 7.358268 4.213344 1.500614 13 C 2.751142 7.160851 6.724738 2.550877 3.664962 14 C 5.533920 2.543658 1.499563 3.714598 7.638451 15 C 4.695209 3.517825 2.595445 2.549939 6.690186 16 C 2.408379 6.148213 5.692689 1.508936 4.205785 17 C 4.824963 4.708307 3.919843 2.465535 7.169248 18 C 1.330365 5.805216 5.676836 2.557764 3.638604 19 H 7.917670 1.954667 3.212647 7.799752 9.459009 20 H 4.582599 8.721260 8.139338 3.953439 4.668973 21 H 4.726286 8.202625 7.408376 2.764432 5.576306 22 H 6.423286 1.102814 2.175143 6.074159 8.374259 23 H 5.653637 1.101764 2.174048 5.587879 7.299418 24 H 7.504053 2.150712 1.095459 5.801587 9.522448 25 H 6.864919 2.152301 1.094204 5.295166 8.605171 26 H 4.319685 6.663709 5.821788 1.095900 6.266837 27 H 4.529445 6.226146 5.277349 1.093702 6.163261 28 H 2.711290 7.820676 8.239832 6.152506 1.095356 29 H 2.729629 8.855080 9.138838 6.194759 1.095765 30 H 3.343840 8.990912 9.158250 6.184535 1.090606 31 H 3.964831 4.468426 3.988853 2.947503 5.320740 32 H 5.418424 4.977973 3.972840 2.996296 6.846739 33 H 5.537244 3.534073 2.819298 4.066247 6.966083 34 H 5.002949 5.699284 4.967881 2.727897 7.354474 35 H 2.051557 5.265436 5.198149 2.795568 4.480905 11 12 13 14 15 11 C 0.000000 12 C 5.114680 0.000000 13 C 3.943377 2.298549 0.000000 14 C 2.574820 6.369649 5.564770 0.000000 15 C 1.497063 5.346901 4.283658 1.371068 0.000000 16 C 3.360615 2.705421 1.416132 4.416164 3.241083 17 C 3.687837 5.763151 4.781327 2.457454 2.294948 18 C 3.941736 2.271874 2.373017 4.484334 3.596776 19 H 5.660784 8.728623 8.822766 4.465305 5.399156 20 H 5.021749 3.719213 2.004026 7.065477 5.703907 21 H 4.484370 4.307732 2.064142 6.186603 4.853461 22 H 4.703011 7.445828 7.438862 2.796593 3.893134 23 H 3.631926 6.447120 6.481979 2.789206 3.369211 24 H 4.151246 8.352674 7.634546 2.143667 3.384309 25 H 2.901911 7.487732 6.717519 2.132356 2.772983 26 H 4.015195 4.782931 3.146398 4.352782 3.376008 27 H 2.743449 4.694953 2.681678 4.005733 2.732536 28 H 6.362564 2.140346 4.311031 7.545990 6.719821 29 H 7.176432 2.137703 4.292067 8.214641 7.328457 30 H 6.763714 2.145075 3.855954 8.316484 7.270340 31 H 1.094408 4.131481 3.182083 3.293015 2.152048 32 H 1.096145 5.553640 3.977391 3.276766 2.155026 33 H 1.090677 5.844071 4.897415 2.709931 2.133321 34 H 4.623499 5.955300 4.984705 3.527586 3.316234 35 H 4.112854 3.247013 3.381567 3.987150 3.391890 16 17 18 19 20 16 C 0.000000 17 C 3.420640 0.000000 18 C 1.394701 3.545250 0.000000 19 H 7.919910 6.648481 7.483732 0.000000 20 H 3.308835 6.397129 4.375088 10.317057 0.000000 21 H 2.731624 5.204109 4.059951 9.961841 1.693359 22 H 6.302686 4.538091 5.787485 2.365023 9.143530 23 H 5.584341 4.785069 5.170787 2.353504 8.042217 24 H 6.544076 4.296901 6.553285 3.453316 9.026461 25 H 5.863445 4.550877 6.021693 3.448806 7.923560 26 H 2.189717 2.521674 3.086831 8.596838 4.390114 27 H 2.152923 3.206088 3.411847 8.070659 3.568013 28 H 4.683525 7.376705 3.955946 8.848050 5.418248 29 H 4.702645 7.504835 3.982310 10.078811 5.344825 30 H 4.706613 7.892241 4.415135 10.174604 4.372450 31 H 2.801748 4.068913 3.299808 6.009639 4.349437 32 H 3.603691 4.068002 4.498517 6.574741 4.670447 33 H 4.371846 4.428026 4.793186 4.926604 5.889444 34 H 3.645080 1.081652 3.742953 7.616991 6.572868 35 H 2.161489 2.914922 1.091001 6.978192 5.377315 21 22 23 24 25 21 H 0.000000 22 H 8.552652 0.000000 23 H 7.705057 1.777584 0.000000 24 H 8.167799 2.506321 3.064827 0.000000 25 H 7.286258 3.066679 2.507319 1.752211 0.000000 26 H 2.979733 6.708066 6.443991 6.379980 6.102857 27 H 2.279553 6.559068 5.917161 5.954170 5.246674 28 H 6.304769 7.952715 6.813012 9.285206 8.343397 29 H 6.137288 8.853866 7.941856 10.126750 9.350234 30 H 5.558957 9.205773 8.015917 10.203637 9.159214 31 H 4.116266 5.073584 3.818075 4.993062 3.730139 32 H 4.004047 5.660653 4.668990 4.738878 3.513287 33 H 5.489222 4.392944 3.149944 3.752949 2.199499 34 H 5.285321 5.415955 5.769944 5.269770 5.625381 35 H 4.853878 5.075254 4.761767 5.985367 5.723980 26 27 28 29 30 26 H 0.000000 27 H 1.763031 0.000000 28 H 6.812913 6.613512 0.000000 29 H 6.598544 6.762923 1.758720 0.000000 30 H 6.748063 6.476026 1.788015 1.785641 0.000000 31 H 4.042010 2.820070 5.312614 6.176400 5.693638 32 H 3.929477 2.363713 6.972162 7.675656 7.118350 33 H 5.072906 3.808392 6.814314 7.826070 7.355773 34 H 2.342545 3.569296 7.674691 7.555195 8.088080 35 H 3.186388 3.791392 4.660168 4.701744 5.357056 31 32 33 34 35 31 H 0.000000 32 H 1.772334 0.000000 33 H 1.769482 1.765373 0.000000 34 H 4.901365 4.902561 5.441817 0.000000 35 H 3.690297 4.783913 4.890445 3.096291 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.732947 -1.266305 -1.330269 2 8 0 4.782878 2.522544 0.674184 3 7 0 -3.312708 -1.360773 1.752679 4 7 0 0.521996 -1.458490 -0.135567 5 7 0 -3.833640 0.498364 0.491717 6 7 0 -2.544252 1.200060 -1.387333 7 6 0 3.699491 1.871905 0.051058 8 6 0 3.635393 0.475843 0.697719 9 6 0 -0.887149 -1.847780 0.153171 10 6 0 -4.493138 2.494771 -0.729526 11 6 0 0.693712 -0.046580 1.944264 12 6 0 -3.570752 1.329511 -0.521638 13 6 0 -3.011839 -0.542170 0.689871 14 6 0 2.525954 -0.381906 0.166585 15 6 0 1.271468 -0.595495 0.676949 16 6 0 -1.866791 -0.733355 -0.121141 17 6 0 1.161511 -1.885221 -1.218125 18 6 0 -1.719229 0.180510 -1.164341 19 1 0 4.862103 3.420557 0.317012 20 1 0 -4.201762 -1.138783 2.187955 21 1 0 -3.141825 -2.353812 1.670555 22 1 0 3.844069 1.770670 -1.037541 23 1 0 2.744859 2.398350 0.210482 24 1 0 4.603192 -0.015242 0.548616 25 1 0 3.517623 0.600792 1.778367 26 1 0 -1.075549 -2.750150 -0.439475 27 1 0 -0.920296 -2.138894 1.206897 28 1 0 -3.926274 3.431809 -0.708803 29 1 0 -4.958947 2.428885 -1.719163 30 1 0 -5.268328 2.515742 0.037326 31 1 0 -0.211845 0.536283 1.749411 32 1 0 0.436819 -0.846935 2.647806 33 1 0 1.418238 0.604896 2.434385 34 1 0 0.713888 -2.556263 -1.938754 35 1 0 -0.877697 0.098291 -1.853796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6085846 0.1976561 0.1793641 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.6009418609 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70557623 A.U. after 12 cycles Convg = 0.3008D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000281664 RMS 0.000058242 Step number 25 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.92D-01 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00190 0.00259 0.00589 0.01010 Eigenvalues --- 0.01177 0.01254 0.01415 0.01472 0.01501 Eigenvalues --- 0.01692 0.01822 0.01943 0.02042 0.02074 Eigenvalues --- 0.02216 0.02255 0.02271 0.02621 0.03032 Eigenvalues --- 0.03515 0.04103 0.04785 0.05456 0.05493 Eigenvalues --- 0.05655 0.06021 0.06592 0.07281 0.07433 Eigenvalues --- 0.07525 0.07733 0.09611 0.10252 0.11046 Eigenvalues --- 0.12815 0.13371 0.13646 0.15611 0.15828 Eigenvalues --- 0.15958 0.16002 0.16017 0.16044 0.16054 Eigenvalues --- 0.16118 0.16258 0.16340 0.16876 0.18611 Eigenvalues --- 0.22065 0.22515 0.22704 0.23131 0.23982 Eigenvalues --- 0.24301 0.24994 0.25067 0.25190 0.25300 Eigenvalues --- 0.25596 0.27031 0.27511 0.28805 0.31624 Eigenvalues --- 0.32647 0.33807 0.34007 0.34289 0.34444 Eigenvalues --- 0.34514 0.34534 0.34570 0.34669 0.34695 Eigenvalues --- 0.34711 0.34725 0.34785 0.34901 0.35079 Eigenvalues --- 0.35881 0.36012 0.38582 0.40972 0.42132 Eigenvalues --- 0.42429 0.44059 0.44401 0.46665 0.50583 Eigenvalues --- 0.51288 0.51788 0.52602 0.52997 0.54506 Eigenvalues --- 0.56268 0.61206 0.62501 0.695231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.053 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02965 0.12461 -0.23950 -0.18001 0.18144 DIIS coeff's: 0.10805 -0.07476 -0.17041 0.23293 0.04985 DIIS coeff's: -0.05994 -0.00191 Cosine: 0.674 > 0.500 Length: 2.966 GDIIS step was calculated using 12 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02842038 RMS(Int)= 0.00046139 Iteration 2 RMS(Cart)= 0.00069564 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30868 -0.00028 -0.00050 -0.00033 -0.00084 3.30785 R2 3.19863 -0.00006 0.00016 0.00003 0.00019 3.19882 R3 2.66267 0.00020 -0.00000 0.00023 0.00023 2.66289 R4 1.83243 -0.00001 -0.00002 -0.00000 -0.00002 1.83241 R5 2.59808 0.00023 0.00099 -0.00017 0.00082 2.59889 R6 1.91708 0.00007 0.00013 -0.00008 0.00005 1.91713 R7 1.91047 0.00007 0.00017 -0.00005 0.00012 1.91059 R8 2.81601 -0.00003 0.00051 0.00029 0.00080 2.81682 R9 2.65010 -0.00024 -0.00057 -0.00010 -0.00067 2.64943 R10 2.50915 0.00012 -0.00016 0.00014 -0.00001 2.50913 R11 2.52602 -0.00003 -0.00004 -0.00004 -0.00007 2.52595 R12 2.53346 -0.00011 -0.00014 0.00006 -0.00008 2.53337 R13 2.54930 0.00001 0.00009 0.00006 0.00015 2.54946 R14 2.51402 0.00003 -0.00020 0.00002 -0.00018 2.51385 R15 2.90997 -0.00013 -0.00089 -0.00028 -0.00116 2.90881 R16 2.08402 -0.00001 0.00029 -0.00001 0.00028 2.08430 R17 2.08203 0.00003 -0.00004 0.00009 0.00005 2.08209 R18 2.83376 0.00016 0.00031 0.00010 0.00041 2.83417 R19 2.07012 0.00002 0.00046 -0.00003 0.00043 2.07055 R20 2.06775 -0.00002 -0.00012 0.00011 -0.00001 2.06774 R21 2.85148 0.00014 0.00010 -0.00003 0.00007 2.85155 R22 2.07095 -0.00002 -0.00005 -0.00009 -0.00015 2.07080 R23 2.06680 -0.00004 -0.00022 0.00001 -0.00021 2.06659 R24 2.83575 0.00005 -0.00004 -0.00001 -0.00004 2.83571 R25 2.06992 0.00001 0.00000 -0.00001 -0.00000 2.06992 R26 2.07070 0.00002 0.00002 0.00002 0.00004 2.07074 R27 2.06095 0.00001 0.00001 0.00001 0.00002 2.06097 R28 2.82904 0.00003 0.00013 -0.00006 0.00007 2.82911 R29 2.06813 0.00001 -0.00011 -0.00007 -0.00018 2.06795 R30 2.07141 0.00001 0.00017 0.00001 0.00018 2.07159 R31 2.06108 0.00001 -0.00006 0.00011 0.00005 2.06113 R32 2.67610 0.00007 -0.00010 -0.00002 -0.00013 2.67598 R33 2.59094 0.00009 0.00047 -0.00011 0.00035 2.59130 R34 2.63560 -0.00004 0.00016 0.00004 0.00020 2.63580 R35 2.04403 0.00010 0.00004 -0.00001 0.00003 2.04405 R36 2.06169 0.00016 0.00009 0.00006 0.00015 2.06184 A1 1.58910 0.00009 0.00003 0.00009 0.00011 1.58921 A2 1.90452 -0.00001 0.00019 -0.00020 -0.00001 1.90451 A3 1.97488 -0.00003 0.00003 -0.00086 -0.00093 1.97395 A4 2.07724 0.00006 -0.00100 0.00010 -0.00100 2.07623 A5 1.98005 -0.00001 -0.00013 -0.00061 -0.00088 1.97917 A6 2.15780 0.00004 -0.00034 0.00044 0.00010 2.15790 A7 2.12877 -0.00006 0.00025 -0.00043 -0.00019 2.12859 A8 1.99627 0.00002 0.00010 0.00002 0.00012 1.99639 A9 2.06472 -0.00002 0.00003 0.00003 0.00006 2.06478 A10 2.02401 -0.00008 -0.00006 -0.00011 -0.00018 2.02383 A11 1.83893 -0.00006 -0.00024 0.00011 -0.00013 1.83880 A12 1.95857 0.00000 -0.00080 -0.00011 -0.00091 1.95766 A13 1.96230 -0.00003 -0.00014 -0.00019 -0.00033 1.96197 A14 1.91427 0.00005 0.00082 0.00008 0.00090 1.91517 A15 1.91385 0.00007 0.00053 0.00016 0.00069 1.91454 A16 1.87579 -0.00003 -0.00012 -0.00003 -0.00015 1.87564 A17 1.98300 0.00007 0.00203 -0.00003 0.00201 1.98501 A18 1.88861 -0.00001 -0.00077 0.00053 -0.00024 1.88836 A19 1.89198 -0.00002 -0.00023 -0.00034 -0.00057 1.89141 A20 1.92729 -0.00003 -0.00074 -0.00003 -0.00076 1.92653 A21 1.91292 -0.00003 -0.00065 -0.00007 -0.00073 1.91220 A22 1.85532 0.00001 0.00026 -0.00006 0.00020 1.85552 A23 1.96683 0.00003 0.00006 -0.00015 -0.00009 1.96674 A24 1.84719 -0.00001 0.00001 -0.00032 -0.00031 1.84688 A25 1.85967 -0.00002 -0.00067 0.00006 -0.00060 1.85907 A26 1.98036 0.00002 0.00002 0.00032 0.00034 1.98070 A27 1.93056 -0.00003 0.00035 -0.00013 0.00022 1.93078 A28 1.87197 0.00001 0.00016 0.00023 0.00038 1.87235 A29 1.92151 0.00002 -0.00000 0.00007 0.00007 1.92158 A30 1.91742 0.00003 0.00002 0.00007 0.00009 1.91751 A31 1.93309 -0.00001 0.00004 -0.00007 -0.00003 1.93306 A32 1.86348 -0.00003 -0.00004 -0.00004 -0.00008 1.86340 A33 1.91569 -0.00000 0.00002 0.00007 0.00009 1.91577 A34 1.91138 -0.00001 -0.00004 -0.00010 -0.00014 1.91125 A35 1.94323 -0.00003 0.00060 -0.00041 0.00018 1.94342 A36 1.94557 0.00003 -0.00038 0.00015 -0.00023 1.94534 A37 1.92096 -0.00000 0.00021 0.00000 0.00021 1.92117 A38 1.88517 -0.00001 -0.00013 0.00016 0.00003 1.88520 A39 1.88762 0.00001 0.00007 -0.00007 -0.00000 1.88762 A40 1.87905 0.00000 -0.00039 0.00019 -0.00020 1.87884 A41 2.18519 0.00007 -0.00003 0.00004 0.00001 2.18520 A42 2.05665 -0.00009 -0.00001 -0.00009 -0.00010 2.05655 A43 2.04129 0.00002 0.00004 0.00006 0.00009 2.04138 A44 2.02889 -0.00004 -0.00026 0.00000 -0.00026 2.02863 A45 2.14038 0.00002 0.00018 0.00005 0.00023 2.14061 A46 2.11272 0.00002 0.00007 -0.00005 0.00002 2.11274 A47 2.09933 0.00014 0.00171 0.00040 0.00215 2.10147 A48 1.92593 -0.00003 -0.00007 0.00004 -0.00001 1.92591 A49 2.25777 -0.00011 -0.00164 -0.00044 -0.00204 2.25572 A50 2.10581 -0.00008 -0.00010 0.00017 0.00007 2.10588 A51 1.94893 0.00002 0.00001 0.00002 0.00002 1.94894 A52 2.22825 0.00006 0.00008 -0.00018 -0.00011 2.22814 A53 2.11829 0.00009 0.00102 0.00049 0.00150 2.11978 A54 2.15462 -0.00007 -0.00087 -0.00047 -0.00135 2.15327 A55 2.01025 -0.00003 -0.00013 -0.00001 -0.00015 2.01011 A56 1.96455 -0.00011 -0.00007 -0.00017 -0.00023 1.96431 A57 2.17354 0.00008 -0.00018 0.00014 -0.00005 2.17349 A58 2.14510 0.00003 0.00025 0.00003 0.00028 2.14538 A59 2.16750 0.00004 0.00010 0.00008 0.00018 2.16768 A60 2.01548 -0.00002 -0.00002 0.00008 0.00006 2.01554 A61 2.10007 -0.00002 -0.00011 -0.00013 -0.00024 2.09983 D1 -3.12761 -0.00004 -0.00513 -0.00025 -0.00541 -3.13302 D2 -0.00380 -0.00004 0.00006 -0.00004 0.00002 -0.00378 D3 0.00180 0.00003 0.00015 0.00014 0.00028 0.00209 D4 -3.13783 0.00003 -0.00075 0.00049 -0.00027 -3.13810 D5 -3.12206 -0.00004 0.00357 -0.00270 0.00088 -3.12119 D6 1.07884 -0.00006 0.00316 -0.00280 0.00036 1.07920 D7 -1.03826 -0.00000 0.00399 -0.00254 0.00145 -1.03681 D8 0.13188 0.00003 0.00176 -0.00105 0.00067 0.13255 D9 -3.06183 0.00002 0.00154 -0.00103 0.00047 -3.06136 D10 2.52407 0.00006 -0.00020 -0.00305 -0.00321 2.52086 D11 -0.66964 0.00005 -0.00042 -0.00303 -0.00341 -0.67304 D12 1.28595 -0.00004 -0.00049 -0.00296 -0.00344 1.28251 D13 -2.82328 -0.00000 -0.00041 -0.00288 -0.00329 -2.82657 D14 -0.83445 -0.00001 -0.00052 -0.00274 -0.00326 -0.83770 D15 -1.82601 -0.00004 -0.00105 -0.00383 -0.00488 -1.83089 D16 0.34794 -0.00000 -0.00097 -0.00375 -0.00473 0.34322 D17 2.33678 -0.00001 -0.00108 -0.00361 -0.00470 2.33208 D18 0.04349 -0.00002 0.00109 -0.00072 0.00038 0.04388 D19 -3.11763 -0.00001 -0.00016 -0.00063 -0.00080 -3.11843 D20 -3.12570 -0.00002 0.00162 0.00009 0.00172 -3.12398 D21 -0.00364 -0.00001 0.00037 0.00017 0.00054 -0.00310 D22 3.11516 -0.00001 0.00018 0.00060 0.00079 3.11595 D23 -0.02836 -0.00001 0.00107 0.00026 0.00133 -0.02702 D24 0.00065 -0.00002 -0.00033 -0.00020 -0.00052 0.00013 D25 3.14032 -0.00001 0.00056 -0.00054 0.00002 3.14034 D26 0.01687 -0.00000 0.00041 -0.00022 0.00019 0.01706 D27 -3.13607 -0.00001 0.00022 -0.00028 -0.00006 -3.13613 D28 3.12894 -0.00001 -0.00038 0.00085 0.00047 3.12941 D29 0.03857 0.00000 -0.00016 0.00082 0.00066 0.03923 D30 -0.04039 0.00001 0.00001 -0.00069 -0.00068 -0.04107 D31 3.11246 0.00002 0.00020 -0.00063 -0.00043 3.11202 D32 0.00861 -0.00001 -0.00069 0.00103 0.00033 0.00894 D33 -3.11543 0.00001 0.00098 -0.00088 0.00010 -3.11533 D34 3.13618 -0.00001 0.00066 -0.00122 -0.00056 3.13562 D35 -1.00004 -0.00001 0.00053 -0.00088 -0.00036 -1.00039 D36 1.00517 -0.00001 0.00032 -0.00086 -0.00055 1.00462 D37 -1.03552 -0.00002 0.00001 -0.00124 -0.00123 -1.03675 D38 1.11145 -0.00002 -0.00012 -0.00091 -0.00103 1.11042 D39 3.11665 -0.00002 -0.00033 -0.00089 -0.00122 3.11543 D40 1.02048 0.00002 0.00067 -0.00114 -0.00046 1.02002 D41 -3.11574 0.00002 0.00054 -0.00080 -0.00026 -3.11600 D42 -1.11053 0.00002 0.00033 -0.00078 -0.00045 -1.11099 D43 1.43385 -0.00001 -0.04797 -0.00067 -0.04864 1.38521 D44 -1.68618 -0.00002 -0.05432 -0.00093 -0.05525 -1.74143 D45 -0.69175 -0.00003 -0.04786 -0.00131 -0.04917 -0.74092 D46 2.47141 -0.00004 -0.05422 -0.00158 -0.05579 2.41562 D47 -2.72997 -0.00001 -0.04736 -0.00118 -0.04853 -2.77851 D48 0.43319 -0.00002 -0.05371 -0.00144 -0.05515 0.37804 D49 -2.51804 0.00006 0.00864 0.00954 0.01817 -2.49987 D50 0.61488 0.00006 0.00884 0.00952 0.01837 0.63325 D51 1.66616 0.00003 0.00855 0.00984 0.01839 1.68455 D52 -1.48410 0.00004 0.00876 0.00983 0.01859 -1.46551 D53 -0.43841 0.00003 0.00807 0.00942 0.01750 -0.42091 D54 2.69452 0.00003 0.00828 0.00941 0.01769 2.71221 D55 2.15629 0.00001 0.00048 0.00136 0.00185 2.15814 D56 -0.99570 0.00001 0.00031 0.00131 0.00162 -0.99408 D57 -2.07946 0.00001 0.00045 0.00140 0.00184 -2.07762 D58 1.05172 0.00000 0.00028 0.00134 0.00162 1.05334 D59 0.03436 0.00001 0.00043 0.00128 0.00171 0.03607 D60 -3.11764 0.00000 0.00026 0.00122 0.00148 -3.11616 D61 -1.04357 0.00002 0.01075 0.00160 0.01235 -1.03122 D62 2.12095 0.00001 0.01224 0.00150 0.01373 2.13469 D63 1.06290 0.00001 0.01074 0.00162 0.01236 1.07526 D64 -2.05576 0.00000 0.01222 0.00152 0.01374 -2.04202 D65 -3.13655 0.00003 0.01014 0.00196 0.01210 -3.12444 D66 0.02798 0.00002 0.01163 0.00186 0.01348 0.04146 D67 -0.01801 0.00001 0.00001 -0.00054 -0.00053 -0.01855 D68 3.13157 0.00000 -0.00019 -0.00052 -0.00071 3.13086 D69 3.06902 -0.00000 -0.00023 -0.00051 -0.00075 3.06827 D70 -0.06458 -0.00000 -0.00043 -0.00050 -0.00093 -0.06550 D71 0.00480 0.00003 -0.00024 -0.00006 -0.00031 0.00449 D72 3.12516 0.00004 -0.00163 0.00003 -0.00158 3.12358 D73 3.12652 0.00004 0.00564 0.00019 0.00581 3.13233 D74 -0.03630 0.00005 0.00425 0.00028 0.00453 -0.03177 D75 -3.09263 0.00001 0.00069 -0.00046 0.00023 -3.09240 D76 0.03060 -0.00002 -0.00106 0.00153 0.00047 0.03107 D77 0.04079 0.00001 0.00089 -0.00047 0.00042 0.04120 D78 -3.11917 -0.00002 -0.00086 0.00153 0.00066 -3.11851 Item Value Threshold Converged? Maximum Force 0.000282 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.119251 0.010000 NO RMS Displacement 0.028545 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.736621 0.000000 3 N 6.780836 9.048103 0.000000 4 N 2.520316 5.896418 4.269819 0.000000 5 N 7.035725 8.872930 2.306179 4.812109 0.000000 6 N 5.830739 7.768989 4.124562 4.249319 2.384520 7 C 3.537084 1.409143 7.927935 4.621303 7.704157 8 C 2.823250 2.346019 7.239740 3.758448 7.457878 9 C 3.955532 7.194247 2.948327 1.490595 3.782289 10 C 8.167374 9.415677 4.734968 6.411582 2.431335 11 C 4.045558 5.021791 4.191031 2.519433 4.767880 12 C 6.864856 8.554730 3.532478 4.965748 1.336675 13 C 6.129345 8.391784 1.375274 3.739041 1.340603 14 C 1.750437 3.713896 6.112051 2.294687 6.417495 15 C 2.571679 4.710213 4.752200 1.402020 5.212472 16 C 4.787519 7.471345 2.449050 2.496773 2.400172 17 C 1.692744 6.008191 5.397091 1.327777 5.793468 18 C 4.691798 7.191726 3.664305 2.965548 2.704327 19 H 5.381649 0.969667 9.604252 6.560389 9.218148 20 H 7.770024 9.821823 1.014504 5.267806 2.385262 21 H 6.685851 9.364383 1.011039 4.180349 3.161959 22 H 3.212525 2.091648 8.337760 4.741444 7.999264 23 H 3.939768 2.093694 7.338510 4.486724 6.898219 24 H 2.950235 2.546657 8.079377 4.376157 8.435440 25 H 3.718355 2.550721 7.057904 4.101483 7.414299 26 H 4.182771 7.970127 3.441994 2.076830 4.368104 27 H 4.531505 7.404045 2.570538 2.084388 3.993966 28 H 8.166814 8.900418 5.423475 6.631698 3.171469 29 H 8.550105 10.075234 5.396052 6.906015 3.142775 30 H 8.950621 10.096259 4.668184 7.021002 2.516705 31 H 4.628387 5.528599 3.591796 2.836275 3.807540 32 H 4.609851 5.859666 3.870877 2.855414 4.965348 33 H 4.404799 4.283609 5.133433 3.415281 5.573318 34 H 2.472088 7.008467 5.601484 2.119933 5.999440 35 H 3.910360 6.707057 4.590097 2.717809 3.794530 6 7 8 9 10 6 N 0.000000 7 C 6.493131 0.000000 8 C 6.573462 1.539276 0.000000 9 C 3.795313 5.930802 5.113284 0.000000 10 C 2.430579 8.297842 8.491983 5.713147 0.000000 11 C 4.816792 4.081549 3.235094 2.992009 6.357414 12 C 1.349114 7.355973 7.355254 4.213383 1.500591 13 C 2.751202 7.190914 6.710977 2.551922 3.664844 14 C 5.540685 2.544986 1.499778 3.714971 7.633551 15 C 4.700433 3.541522 2.594554 2.550074 6.684790 16 C 2.408507 6.183189 5.692514 1.508973 4.205763 17 C 4.827612 4.704289 3.920559 2.465781 7.170064 18 C 1.330270 5.852762 5.691389 2.556964 3.638512 19 H 7.978901 1.954756 3.212064 7.826349 9.517901 20 H 4.582111 8.741729 8.111236 3.955628 4.667863 21 H 4.725945 8.224160 7.390262 2.768260 5.575153 22 H 6.513364 1.102965 2.175379 6.108881 8.463604 23 H 5.696908 1.101792 2.174036 5.625619 7.341137 24 H 7.525518 2.150158 1.095687 5.790881 9.525808 25 H 6.840797 2.151331 1.094199 5.284686 8.558221 26 H 4.314164 6.678840 5.821319 1.095823 6.267301 27 H 4.531764 6.255422 5.275764 1.093592 6.164732 28 H 2.710851 7.865248 8.234895 6.152241 1.095354 29 H 2.730472 8.906519 9.144801 6.194985 1.095787 30 H 3.343926 9.029141 9.144445 6.184695 1.090618 31 H 3.970998 4.531724 3.995461 2.938292 5.311813 32 H 5.433615 5.011581 3.961537 3.005889 6.851073 33 H 5.536468 3.579683 2.816884 4.066164 6.947302 34 H 5.003536 5.691940 4.968744 2.728212 7.357977 35 H 2.051577 5.319320 5.228701 2.793934 4.481023 11 12 13 14 15 11 C 0.000000 12 C 5.108136 0.000000 13 C 3.924668 2.298517 0.000000 14 C 2.574952 6.365981 5.554364 0.000000 15 C 1.497099 5.342373 4.271733 1.371254 0.000000 16 C 3.357514 2.705426 1.416066 4.415905 3.239570 17 C 3.687684 5.764427 4.782467 2.457339 2.294732 18 C 3.952120 2.271737 2.372937 4.494718 3.605820 19 H 5.705530 8.782735 8.858842 4.466441 5.421157 20 H 4.988711 3.718438 2.003834 7.046087 5.683681 21 H 4.459075 4.306973 2.063993 6.175631 4.840140 22 H 4.754867 7.528208 7.495306 2.799692 3.923588 23 H 3.707659 6.491236 6.527040 2.791336 3.406645 24 H 4.127251 8.354272 7.613201 2.143480 3.372003 25 H 2.879513 7.446554 6.675301 2.132012 2.761909 26 H 4.015791 4.783367 3.154697 4.352834 3.376154 27 H 2.745343 4.696219 2.680161 4.005950 2.733259 28 H 6.359559 2.140376 4.311450 7.539086 6.714475 29 H 7.173366 2.137763 4.291587 8.218039 7.328951 30 H 6.747946 2.145043 3.855745 8.305157 7.259152 31 H 1.094313 4.121365 3.151501 3.297122 2.152136 32 H 1.096238 5.559057 3.972266 3.272699 2.154969 33 H 1.090701 5.827861 4.872655 2.710391 2.133524 34 H 4.623439 5.958972 4.991640 3.527452 3.316074 35 H 4.135365 3.247028 3.381484 4.010612 3.412638 16 17 18 19 20 16 C 0.000000 17 C 3.422983 0.000000 18 C 1.394806 3.548929 0.000000 19 H 7.959541 6.644790 7.537807 0.000000 20 H 3.308785 6.398032 4.374761 10.342654 0.000000 21 H 2.732211 5.210165 4.060088 9.986385 1.692944 22 H 6.360739 4.535446 5.866248 2.364580 9.188244 23 H 5.628082 4.777489 5.214267 2.352844 8.086814 24 H 6.540266 4.302043 6.574314 3.452838 8.982091 25 H 5.839657 4.551760 6.007410 3.447194 7.867608 26 H 2.189928 2.520796 3.079114 8.613574 4.405992 27 H 2.153031 3.204604 3.414038 8.102425 3.564685 28 H 4.683512 7.372505 3.955454 8.909372 5.418385 29 H 4.702908 7.511574 3.982914 10.145392 5.342526 30 H 4.706441 7.892074 4.414946 10.226379 4.371210 31 H 2.790310 4.066511 3.308018 6.078153 4.303452 32 H 3.611733 4.070114 4.516273 6.609247 4.649165 33 H 4.364553 4.428032 4.798171 4.972583 5.848912 34 H 3.648691 1.081666 3.742780 7.609612 6.583560 35 H 2.161500 2.920264 1.091078 7.037370 5.377066 21 22 23 24 25 21 H 0.000000 22 H 8.590548 0.000000 23 H 7.749995 1.777632 0.000000 24 H 8.131594 2.506120 3.064824 0.000000 25 H 7.249793 3.066502 2.507047 1.752518 0.000000 26 H 2.999263 6.729052 6.468910 6.371050 6.098044 27 H 2.272902 6.593562 5.969941 5.932045 5.239105 28 H 6.304766 8.043869 6.852018 9.290179 8.294632 29 H 6.135002 8.951969 7.984156 10.144368 9.313390 30 H 5.557682 9.287981 8.056847 10.193348 9.101782 31 H 4.077307 5.153496 3.912174 4.983887 3.706608 32 H 3.987397 5.697100 4.740354 4.695408 3.491821 33 H 5.461507 4.442553 3.229357 3.728252 2.173013 34 H 5.300167 5.408726 5.757042 5.277076 5.627352 35 H 4.854140 5.159211 4.801938 6.027844 5.728647 26 27 28 29 30 26 H 0.000000 27 H 1.763129 0.000000 28 H 6.811048 6.617753 0.000000 29 H 6.598031 6.762772 1.758685 0.000000 30 H 6.751803 6.476607 1.788078 1.785583 0.000000 31 H 4.032826 2.811255 5.312130 6.171099 5.674745 32 H 3.939561 2.375368 6.981092 7.682159 7.115587 33 H 5.074180 3.812407 6.799326 7.813151 7.327022 34 H 2.341276 3.567413 7.671594 7.563724 8.093059 35 H 3.172031 3.794206 4.659679 4.702814 5.357057 31 32 33 34 35 31 H 0.000000 32 H 1.772353 0.000000 33 H 1.769421 1.765337 0.000000 34 H 4.897680 4.906197 5.441869 0.000000 35 H 3.712052 4.809234 4.910007 3.090524 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.732421 -1.250857 -1.329015 2 8 0 4.812753 2.499485 0.681641 3 7 0 -3.302186 -1.354004 1.761714 4 7 0 0.517384 -1.454718 -0.144092 5 7 0 -3.830812 0.503236 0.500890 6 7 0 -2.559581 1.196190 -1.393766 7 6 0 3.740005 1.852641 0.036282 8 6 0 3.623866 0.477345 0.717784 9 6 0 -0.892005 -1.849877 0.137595 10 6 0 -4.498181 2.497763 -0.718893 11 6 0 0.678526 -0.055919 1.945152 12 6 0 -3.576508 1.330828 -0.517502 13 6 0 -3.009684 -0.538835 0.693387 14 6 0 2.517699 -0.375503 0.171544 15 6 0 1.261645 -0.594978 0.676021 16 6 0 -1.873320 -0.734879 -0.128491 17 6 0 1.162000 -1.874261 -1.226425 18 6 0 -1.734685 0.175514 -1.176082 19 1 0 4.922857 3.385721 0.303861 20 1 0 -4.186703 -1.128141 2.204247 21 1 0 -3.137059 -2.348003 1.678655 22 1 0 3.923286 1.719062 -1.043114 23 1 0 2.791312 2.402265 0.145096 24 1 0 4.586540 -0.036307 0.618034 25 1 0 3.469462 0.635471 1.789430 26 1 0 -1.076649 -2.746971 -0.464033 27 1 0 -0.926438 -2.150758 1.188417 28 1 0 -3.928666 3.433363 -0.708654 29 1 0 -4.976054 2.429376 -1.702616 30 1 0 -5.264138 2.523727 0.057047 31 1 0 -0.235008 0.515043 1.752855 32 1 0 0.433554 -0.861031 2.647663 33 1 0 1.394965 0.604272 2.435552 34 1 0 0.718777 -2.542172 -1.952682 35 1 0 -0.900580 0.088958 -1.874099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6109048 0.1968378 0.1791322 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.3162807816 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70557920 A.U. after 11 cycles Convg = 0.4248D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518092 RMS 0.000085297 Step number 26 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.42D+00 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00125 0.00255 0.00472 0.01031 Eigenvalues --- 0.01176 0.01237 0.01380 0.01465 0.01508 Eigenvalues --- 0.01691 0.01811 0.01944 0.02044 0.02056 Eigenvalues --- 0.02216 0.02254 0.02280 0.02584 0.02961 Eigenvalues --- 0.03519 0.04099 0.04733 0.05453 0.05495 Eigenvalues --- 0.05674 0.05992 0.06592 0.07277 0.07463 Eigenvalues --- 0.07524 0.07733 0.09620 0.10268 0.11031 Eigenvalues --- 0.13030 0.13401 0.13676 0.15792 0.15915 Eigenvalues --- 0.15990 0.16002 0.16035 0.16047 0.16057 Eigenvalues --- 0.16097 0.16325 0.16371 0.16887 0.21311 Eigenvalues --- 0.22208 0.22574 0.22893 0.23137 0.24271 Eigenvalues --- 0.24518 0.24997 0.25041 0.25141 0.25273 Eigenvalues --- 0.25892 0.27093 0.28285 0.30102 0.32005 Eigenvalues --- 0.33227 0.33789 0.34090 0.34285 0.34439 Eigenvalues --- 0.34516 0.34539 0.34550 0.34667 0.34695 Eigenvalues --- 0.34712 0.34724 0.34794 0.34875 0.35006 Eigenvalues --- 0.35836 0.37922 0.38669 0.40985 0.42133 Eigenvalues --- 0.42582 0.44039 0.44645 0.48797 0.50554 Eigenvalues --- 0.51317 0.51922 0.52571 0.52980 0.54939 Eigenvalues --- 0.56822 0.61230 0.62666 0.682681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.237 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80380 0.55253 -0.07749 -0.39258 -0.01894 DIIS coeff's: 0.09197 0.17338 -0.17546 -0.18586 0.22865 Cosine: 0.595 > 0.500 Length: 2.207 GDIIS step was calculated using 10 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02007671 RMS(Int)= 0.00018472 Iteration 2 RMS(Cart)= 0.00027695 RMS(Int)= 0.00001612 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30785 -0.00006 -0.00097 -0.00019 -0.00117 3.30668 R2 3.19882 -0.00012 -0.00011 -0.00002 -0.00014 3.19869 R3 2.66289 0.00017 0.00011 0.00025 0.00036 2.66325 R4 1.83241 -0.00000 -0.00002 0.00002 -0.00001 1.83240 R5 2.59889 0.00007 -0.00022 0.00024 0.00002 2.59891 R6 1.91713 0.00007 -0.00009 0.00007 -0.00002 1.91712 R7 1.91059 0.00004 -0.00016 0.00011 -0.00006 1.91053 R8 2.81682 -0.00002 -0.00012 0.00045 0.00033 2.81715 R9 2.64943 -0.00004 -0.00045 -0.00001 -0.00046 2.64898 R10 2.50913 0.00006 0.00008 0.00015 0.00023 2.50936 R11 2.52595 0.00000 -0.00015 0.00005 -0.00010 2.52585 R12 2.53337 -0.00004 0.00007 -0.00002 0.00006 2.53343 R13 2.54946 -0.00000 0.00008 0.00003 0.00011 2.54956 R14 2.51385 0.00002 -0.00008 0.00000 -0.00008 2.51377 R15 2.90881 0.00007 0.00019 -0.00007 0.00012 2.90893 R16 2.08430 -0.00002 -0.00023 -0.00003 -0.00026 2.08404 R17 2.08209 -0.00005 0.00002 0.00006 0.00009 2.08217 R18 2.83417 0.00000 0.00011 0.00005 0.00016 2.83433 R19 2.07055 -0.00002 -0.00007 -0.00010 -0.00017 2.07038 R20 2.06774 -0.00017 -0.00015 0.00008 -0.00007 2.06766 R21 2.85155 0.00008 0.00007 -0.00005 0.00002 2.85157 R22 2.07080 -0.00003 0.00007 -0.00018 -0.00011 2.07070 R23 2.06659 -0.00004 -0.00009 -0.00002 -0.00011 2.06648 R24 2.83571 0.00005 0.00005 -0.00001 0.00004 2.83575 R25 2.06992 0.00001 0.00000 -0.00001 -0.00000 2.06992 R26 2.07074 0.00002 0.00003 0.00001 0.00004 2.07078 R27 2.06097 -0.00000 0.00001 0.00000 0.00001 2.06098 R28 2.82911 0.00007 0.00001 -0.00002 -0.00001 2.82910 R29 2.06795 0.00002 0.00005 -0.00007 -0.00002 2.06793 R30 2.07159 -0.00001 0.00006 -0.00003 0.00003 2.07162 R31 2.06113 -0.00011 -0.00007 0.00002 -0.00005 2.06108 R32 2.67598 0.00007 0.00014 -0.00006 0.00008 2.67606 R33 2.59130 0.00023 0.00044 -0.00004 0.00040 2.59170 R34 2.63580 -0.00003 0.00006 -0.00001 0.00005 2.63585 R35 2.04405 0.00008 0.00009 -0.00002 0.00006 2.04412 R36 2.06184 0.00014 0.00011 0.00008 0.00019 2.06203 A1 1.58921 0.00007 0.00017 0.00006 0.00023 1.58944 A2 1.90451 -0.00002 0.00001 -0.00014 -0.00013 1.90438 A3 1.97395 -0.00002 -0.00006 0.00008 0.00012 1.97407 A4 2.07623 0.00007 0.00042 0.00025 0.00076 2.07699 A5 1.97917 -0.00001 0.00027 0.00007 0.00047 1.97963 A6 2.15790 0.00002 -0.00030 0.00052 0.00022 2.15812 A7 2.12859 -0.00006 0.00027 -0.00051 -0.00024 2.12834 A8 1.99639 0.00004 0.00004 -0.00000 0.00004 1.99643 A9 2.06478 -0.00001 0.00002 0.00002 0.00004 2.06483 A10 2.02383 -0.00006 -0.00011 -0.00008 -0.00019 2.02364 A11 1.83880 -0.00006 -0.00031 0.00018 -0.00014 1.83866 A12 1.95766 0.00003 0.00047 -0.00000 0.00047 1.95813 A13 1.96197 0.00003 -0.00003 -0.00016 -0.00020 1.96178 A14 1.91517 0.00002 -0.00012 -0.00007 -0.00018 1.91499 A15 1.91454 -0.00002 0.00006 0.00010 0.00016 1.91469 A16 1.87564 0.00000 -0.00007 -0.00004 -0.00011 1.87553 A17 1.98501 -0.00014 -0.00039 -0.00023 -0.00062 1.98439 A18 1.88836 0.00007 -0.00026 0.00049 0.00024 1.88860 A19 1.89141 0.00003 0.00073 -0.00024 0.00048 1.89189 A20 1.92653 0.00004 0.00058 -0.00015 0.00043 1.92697 A21 1.91220 0.00004 -0.00029 0.00019 -0.00010 1.91210 A22 1.85552 -0.00003 -0.00038 -0.00005 -0.00042 1.85509 A23 1.96674 -0.00006 0.00009 -0.00018 -0.00009 1.96665 A24 1.84688 0.00004 0.00012 -0.00020 -0.00008 1.84680 A25 1.85907 -0.00001 -0.00030 0.00002 -0.00028 1.85879 A26 1.98070 -0.00002 0.00005 -0.00034 -0.00029 1.98041 A27 1.93078 0.00005 0.00012 0.00041 0.00053 1.93131 A28 1.87235 0.00000 -0.00011 0.00030 0.00019 1.87254 A29 1.92158 0.00002 0.00000 0.00011 0.00011 1.92169 A30 1.91751 0.00001 -0.00003 0.00001 -0.00002 1.91749 A31 1.93306 -0.00001 0.00013 -0.00011 0.00002 1.93308 A32 1.86340 -0.00002 -0.00007 -0.00002 -0.00009 1.86331 A33 1.91577 0.00000 0.00003 0.00008 0.00011 1.91588 A34 1.91125 -0.00000 -0.00007 -0.00007 -0.00014 1.91111 A35 1.94342 -0.00005 0.00034 -0.00048 -0.00014 1.94327 A36 1.94534 -0.00000 0.00017 0.00009 0.00026 1.94560 A37 1.92117 0.00008 -0.00016 0.00016 -0.00000 1.92117 A38 1.88520 -0.00000 -0.00049 0.00012 -0.00037 1.88483 A39 1.88762 -0.00003 -0.00003 -0.00008 -0.00011 1.88751 A40 1.87884 -0.00000 0.00016 0.00020 0.00036 1.87920 A41 2.18520 0.00005 0.00008 0.00004 0.00013 2.18533 A42 2.05655 -0.00003 0.00002 -0.00011 -0.00009 2.05646 A43 2.04138 -0.00002 -0.00011 0.00007 -0.00004 2.04134 A44 2.02863 -0.00004 -0.00024 0.00001 -0.00023 2.02841 A45 2.14061 0.00006 0.00029 0.00007 0.00036 2.14097 A46 2.11274 -0.00001 -0.00002 -0.00011 -0.00013 2.11261 A47 2.10147 -0.00048 0.00054 -0.00029 0.00023 2.10170 A48 1.92591 -0.00004 0.00004 0.00005 0.00009 1.92600 A49 2.25572 0.00052 -0.00058 0.00024 -0.00035 2.25537 A50 2.10588 -0.00041 0.00051 -0.00026 0.00024 2.10612 A51 1.94894 -0.00006 -0.00011 -0.00002 -0.00012 1.94882 A52 2.22814 0.00046 -0.00037 0.00028 -0.00010 2.22804 A53 2.11978 0.00014 0.00011 0.00064 0.00075 2.12053 A54 2.15327 -0.00013 0.00000 -0.00074 -0.00074 2.15253 A55 2.01011 -0.00001 -0.00010 0.00009 -0.00001 2.01009 A56 1.96431 -0.00002 -0.00015 -0.00009 -0.00024 1.96407 A57 2.17349 0.00002 0.00003 0.00010 0.00014 2.17363 A58 2.14538 -0.00001 0.00011 -0.00002 0.00010 2.14548 A59 2.16768 0.00004 0.00014 -0.00000 0.00014 2.16782 A60 2.01554 -0.00002 -0.00010 0.00012 0.00002 2.01556 A61 2.09983 -0.00001 -0.00004 -0.00014 -0.00018 2.09965 D1 -3.13302 -0.00001 0.00188 0.00004 0.00186 -3.13117 D2 -0.00378 -0.00004 -0.00063 0.00009 -0.00054 -0.00432 D3 0.00209 0.00004 0.00054 -0.00007 0.00046 0.00255 D4 -3.13810 0.00000 0.00027 0.00066 0.00094 -3.13716 D5 -3.12119 -0.00000 -0.00286 -0.00315 -0.00601 -3.12719 D6 1.07920 -0.00001 -0.00278 -0.00318 -0.00595 1.07325 D7 -1.03681 -0.00005 -0.00300 -0.00301 -0.00601 -1.04282 D8 0.13255 0.00001 0.00076 -0.00117 -0.00037 0.13217 D9 -3.06136 0.00001 0.00126 -0.00167 -0.00038 -3.06174 D10 2.52086 0.00006 0.00216 -0.00065 0.00147 2.52233 D11 -0.67304 0.00005 0.00265 -0.00115 0.00147 -0.67158 D12 1.28251 0.00003 -0.00045 -0.00061 -0.00106 1.28145 D13 -2.82657 -0.00001 -0.00024 -0.00129 -0.00154 -2.82810 D14 -0.83770 0.00001 -0.00045 -0.00103 -0.00148 -0.83918 D15 -1.83089 0.00005 -0.00084 -0.00106 -0.00190 -1.83279 D16 0.34322 0.00001 -0.00064 -0.00174 -0.00237 0.34085 D17 2.33208 0.00003 -0.00084 -0.00148 -0.00231 2.32977 D18 0.04388 -0.00001 -0.00142 -0.00010 -0.00152 0.04236 D19 -3.11843 0.00003 -0.00054 -0.00038 -0.00092 -3.11935 D20 -3.12398 -0.00003 -0.00105 0.00030 -0.00075 -3.12472 D21 -0.00310 0.00001 -0.00017 0.00003 -0.00015 -0.00324 D22 3.11595 -0.00005 0.00003 0.00046 0.00050 3.11645 D23 -0.02702 -0.00002 0.00029 -0.00027 0.00003 -0.02700 D24 0.00013 -0.00004 -0.00032 0.00004 -0.00027 -0.00014 D25 3.14034 0.00000 -0.00006 -0.00068 -0.00074 3.13960 D26 0.01706 -0.00000 0.00013 -0.00003 0.00010 0.01716 D27 -3.13613 -0.00001 -0.00004 0.00018 0.00014 -3.13599 D28 3.12941 -0.00001 0.00010 -0.00012 -0.00001 3.12940 D29 0.03923 -0.00000 -0.00039 0.00037 -0.00002 0.03921 D30 -0.04107 0.00001 0.00033 0.00010 0.00043 -0.04064 D31 3.11202 0.00002 0.00049 -0.00010 0.00039 3.11242 D32 0.00894 -0.00002 -0.00054 -0.00054 -0.00108 0.00786 D33 -3.11533 0.00001 -0.00004 0.00053 0.00049 -3.11484 D34 3.13562 -0.00002 -0.00250 -0.00031 -0.00281 3.13282 D35 -1.00039 -0.00002 -0.00220 -0.00030 -0.00250 -1.00289 D36 1.00462 -0.00000 -0.00240 -0.00022 -0.00262 1.00200 D37 -1.03675 -0.00000 -0.00219 -0.00025 -0.00243 -1.03918 D38 1.11042 -0.00000 -0.00188 -0.00024 -0.00212 1.10830 D39 3.11543 0.00001 -0.00208 -0.00016 -0.00224 3.11319 D40 1.02002 -0.00000 -0.00231 -0.00027 -0.00258 1.01744 D41 -3.11600 -0.00000 -0.00200 -0.00026 -0.00227 -3.11826 D42 -1.11099 0.00001 -0.00220 -0.00019 -0.00239 -1.11338 D43 1.38521 0.00002 0.03259 0.00043 0.03302 1.41823 D44 -1.74143 0.00007 0.03554 0.00038 0.03591 -1.70552 D45 -0.74092 0.00000 0.03276 0.00006 0.03283 -0.70810 D46 2.41562 0.00005 0.03571 0.00001 0.03572 2.45134 D47 -2.77851 -0.00000 0.03305 0.00009 0.03315 -2.74536 D48 0.37804 0.00004 0.03600 0.00004 0.03604 0.41408 D49 -2.49987 0.00004 -0.00098 0.00872 0.00775 -2.49212 D50 0.63325 0.00005 0.00042 0.00799 0.00841 0.64166 D51 1.68455 0.00004 -0.00124 0.00937 0.00814 1.69269 D52 -1.46551 0.00005 0.00017 0.00863 0.00880 -1.45671 D53 -0.42091 0.00002 -0.00122 0.00892 0.00770 -0.41321 D54 2.71221 0.00003 0.00019 0.00818 0.00836 2.72057 D55 2.15814 0.00002 0.00072 0.00125 0.00197 2.16011 D56 -0.99408 0.00001 0.00057 0.00144 0.00201 -0.99207 D57 -2.07762 0.00001 0.00062 0.00130 0.00192 -2.07570 D58 1.05334 0.00000 0.00046 0.00149 0.00196 1.05530 D59 0.03607 0.00001 0.00059 0.00115 0.00174 0.03781 D60 -3.11616 0.00000 0.00044 0.00134 0.00178 -3.11437 D61 -1.03122 0.00002 -0.00285 0.00057 -0.00227 -1.03349 D62 2.13469 -0.00001 -0.00387 0.00090 -0.00297 2.13172 D63 1.07526 -0.00002 -0.00312 0.00046 -0.00266 1.07260 D64 -2.04202 -0.00005 -0.00415 0.00079 -0.00336 -2.04538 D65 -3.12444 0.00004 -0.00292 0.00087 -0.00204 -3.12649 D66 0.04146 0.00000 -0.00394 0.00120 -0.00274 0.03872 D67 -0.01855 0.00002 0.00098 -0.00090 0.00008 -0.01847 D68 3.13086 0.00001 -0.00032 -0.00021 -0.00053 3.13033 D69 3.06827 0.00001 0.00149 -0.00142 0.00007 3.06834 D70 -0.06550 -0.00000 0.00019 -0.00073 -0.00054 -0.06604 D71 0.00449 0.00002 0.00056 -0.00008 0.00048 0.00497 D72 3.12358 0.00005 0.00151 -0.00039 0.00114 3.12471 D73 3.13233 -0.00002 -0.00211 -0.00003 -0.00218 3.13015 D74 -0.03177 0.00000 -0.00116 -0.00034 -0.00152 -0.03329 D75 -3.09240 0.00000 -0.00102 0.00153 0.00051 -3.09189 D76 0.03107 -0.00003 -0.00154 0.00041 -0.00113 0.02995 D77 0.04120 0.00001 0.00029 0.00084 0.00113 0.04234 D78 -3.11851 -0.00002 -0.00022 -0.00028 -0.00050 -3.11901 Item Value Threshold Converged? Maximum Force 0.000518 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.088883 0.010000 NO RMS Displacement 0.020081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.749897 0.000000 3 N 6.778262 9.013620 0.000000 4 N 2.520151 5.890274 4.267641 0.000000 5 N 7.033961 8.839969 2.306051 4.810451 0.000000 6 N 5.832606 7.754468 4.124747 4.250121 2.384602 7 C 3.555866 1.409331 7.889820 4.612723 7.666842 8 C 2.822957 2.346095 7.230151 3.758295 7.451478 9 C 3.955497 7.183335 2.949747 1.490770 3.782667 10 C 8.166581 9.385489 4.734730 6.410652 2.431243 11 C 4.045203 4.998271 4.178788 2.519392 4.760409 12 C 6.864437 8.528168 3.532368 4.965005 1.336621 13 C 6.127862 8.362851 1.375286 3.737451 1.340634 14 C 1.749821 3.713784 6.105253 2.294565 6.413568 15 C 2.571387 4.699452 4.744697 1.401778 5.207953 16 C 4.788086 7.454390 2.449338 2.496853 2.400148 17 C 1.692672 6.012024 5.397718 1.327897 5.793554 18 C 4.694867 7.183137 3.664499 2.967443 2.704248 19 H 5.399522 0.969664 9.559235 6.551736 9.173137 20 H 7.766986 9.781938 1.014496 5.265390 2.385120 21 H 6.685146 9.334884 1.011008 4.179154 3.162428 22 H 3.240028 2.092026 8.295632 4.732220 7.947862 23 H 3.963371 2.093760 7.283408 4.472233 6.851330 24 H 2.939108 2.548006 8.082182 4.380285 8.432840 25 H 3.712724 2.549916 7.056501 4.103621 7.426150 26 H 4.182301 7.963472 3.449141 2.076876 4.370409 27 H 4.530798 7.390683 2.569878 2.084290 3.994544 28 H 8.163577 8.868282 5.424085 6.629978 3.172084 29 H 8.553397 10.053996 5.395100 6.907021 3.142046 30 H 8.948194 10.057750 4.667851 7.019046 2.516646 31 H 4.627347 5.498251 3.581972 2.837045 3.800639 32 H 4.610565 5.839496 3.854254 2.854692 4.954610 33 H 4.404202 4.255661 5.120040 3.415143 5.566176 34 H 2.472135 7.014569 5.605791 2.120125 6.001872 35 H 3.916298 6.710948 4.590359 2.721458 3.794554 6 7 8 9 10 6 N 0.000000 7 C 6.474235 0.000000 8 C 6.576450 1.539341 0.000000 9 C 3.795001 5.916369 5.113417 0.000000 10 C 2.430614 8.263706 8.488702 5.713106 0.000000 11 C 4.819033 4.050583 3.234842 2.992407 6.354018 12 C 1.349170 7.324890 7.352731 4.213326 1.500613 13 C 2.751393 7.157581 6.705012 2.552505 3.664828 14 C 5.544183 2.544593 1.499861 3.715168 7.632336 15 C 4.702963 3.526001 2.594603 2.550170 6.683004 16 C 2.408580 6.161840 5.691966 1.508984 4.205707 17 C 4.828239 4.709245 3.920483 2.465874 7.169948 18 C 1.330228 5.840077 5.696495 2.556490 3.638431 19 H 7.955865 1.954835 3.212147 7.810637 9.474484 20 H 4.582217 8.698725 8.099710 3.957019 4.667493 21 H 4.726817 8.191834 7.381803 2.769843 5.575657 22 H 6.472634 1.102828 2.175199 6.092281 8.406075 23 H 5.682001 1.101838 2.174243 5.601729 7.306684 24 H 7.521846 2.150326 1.095597 5.797937 9.518622 25 H 6.866114 2.151719 1.094159 5.289232 8.580338 26 H 4.311174 6.669866 5.821404 1.095765 6.266897 27 H 4.533096 6.237808 5.276282 1.093535 6.165926 28 H 2.710200 7.828651 8.231274 6.152191 1.095352 29 H 2.731255 8.881959 9.146029 6.194948 1.095811 30 H 3.343971 8.987248 9.137005 6.184783 1.090625 31 H 3.973294 4.493457 3.993121 2.940918 5.308227 32 H 5.432295 4.984953 3.963756 3.003925 6.844592 33 H 5.541312 3.544125 2.816375 4.066575 6.945428 34 H 5.003424 5.699673 4.968693 2.728271 7.359016 35 H 2.051634 5.320736 5.239517 2.792961 4.481109 11 12 13 14 15 11 C 0.000000 12 C 5.105115 0.000000 13 C 3.916827 2.298527 0.000000 14 C 2.575071 6.365164 5.550423 0.000000 15 C 1.497095 5.340879 4.266967 1.371467 0.000000 16 C 3.356109 2.705351 1.416108 4.416184 3.239151 17 C 3.687741 5.764540 4.782901 2.457119 2.294655 18 C 3.956453 2.271615 2.372987 4.499998 3.610261 19 H 5.673682 8.744763 8.819879 4.466201 5.406626 20 H 4.974842 3.718261 2.003912 7.038143 5.675251 21 H 4.446832 4.307554 2.064426 6.169784 4.833159 22 H 4.722107 7.477415 7.452817 2.799995 3.906815 23 H 3.656495 6.457451 6.481875 2.789828 3.381615 24 H 4.141609 8.349743 7.613884 2.143798 3.379840 25 H 2.890761 7.466315 6.682690 2.131985 2.767167 26 H 4.016562 4.782952 3.158147 4.352722 3.376217 27 H 2.747251 4.697245 2.680117 4.006061 2.733685 28 H 6.358370 2.140475 4.311978 7.537252 6.712970 29 H 7.171925 2.137785 4.291143 8.220653 7.329861 30 H 6.740724 2.145078 3.855708 8.300870 7.254615 31 H 1.094302 4.118481 3.145013 3.296316 2.152024 32 H 1.096254 5.552809 3.960828 3.274030 2.155163 33 H 1.090675 5.826355 4.865078 2.710356 2.133499 34 H 4.623572 5.960124 4.994529 3.527247 3.316028 35 H 4.144116 3.247052 3.381572 4.020833 3.421430 16 17 18 19 20 16 C 0.000000 17 C 3.423845 0.000000 18 C 1.394832 3.550156 0.000000 19 H 7.935384 6.649900 7.522794 0.000000 20 H 3.309043 6.398684 4.374868 10.290649 0.000000 21 H 2.732898 5.212652 4.060792 9.948153 1.693171 22 H 6.329927 4.543385 5.836795 2.362881 9.140367 23 H 5.599618 4.783117 5.203531 2.354831 8.025922 24 H 6.542697 4.299350 6.574572 3.452582 8.983457 25 H 5.851668 4.549931 6.030259 3.448138 7.865330 26 H 2.189694 2.520298 3.074999 8.603687 4.413386 27 H 2.153379 3.203893 3.415206 8.083098 3.564109 28 H 4.683535 7.370124 3.955100 8.862660 5.419012 29 H 4.702941 7.514130 3.983269 10.112970 5.341196 30 H 4.706345 7.891556 4.414839 10.172922 4.370790 31 H 2.790505 4.066866 3.312919 6.036811 4.291788 32 H 3.606963 4.070107 4.516788 6.580428 4.631017 33 H 4.364139 4.427923 4.804786 4.935836 5.833119 34 H 3.650142 1.081700 3.742363 7.618002 6.588415 35 H 2.161496 2.921911 1.091179 7.037786 5.377272 21 22 23 24 25 21 H 0.000000 22 H 8.558050 0.000000 23 H 7.700533 1.777488 0.000000 24 H 8.137017 2.505291 3.065060 0.000000 25 H 7.244430 3.066535 2.508577 1.752136 0.000000 26 H 3.008534 6.720348 6.452205 6.377042 6.099233 27 H 2.269162 6.576440 5.937487 5.945296 5.241489 28 H 6.305785 7.979396 6.817793 9.280313 8.320313 29 H 6.134987 8.904011 7.963045 10.139346 9.338856 30 H 5.558191 9.224875 8.010477 10.185173 9.118710 31 H 4.068346 5.107421 3.854342 4.991757 3.722749 32 H 3.969714 5.672513 4.690449 4.718491 3.497389 33 H 5.447790 4.406691 3.171243 3.743734 2.188181 34 H 5.306860 5.420534 5.766645 5.273016 5.624805 35 H 4.854913 5.143295 4.812164 6.028854 5.755725 26 27 28 29 30 26 H 0.000000 27 H 1.763162 0.000000 28 H 6.809625 6.620438 0.000000 29 H 6.596994 6.763007 1.758643 0.000000 30 H 6.753057 6.477475 1.788152 1.785521 0.000000 31 H 4.035404 2.816756 5.310661 6.169265 5.667503 32 H 3.938941 2.374484 6.977806 7.676543 7.105512 33 H 5.074725 3.813716 6.800215 7.813873 7.320158 34 H 2.340415 3.566291 7.669607 7.567003 8.094836 35 H 3.165112 3.795284 4.659110 4.703733 5.357092 31 32 33 34 35 31 H 0.000000 32 H 1.772118 0.000000 33 H 1.769323 1.765560 0.000000 34 H 4.898514 4.905850 5.441841 0.000000 35 H 3.720517 4.813928 4.921793 3.087743 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.734750 -1.266600 -1.324144 2 8 0 4.783634 2.525479 0.671786 3 7 0 -3.286992 -1.330242 1.787031 4 7 0 0.521242 -1.459083 -0.134820 5 7 0 -3.821619 0.509014 0.502825 6 7 0 -2.562546 1.172765 -1.410417 7 6 0 3.709018 1.870422 0.037503 8 6 0 3.627148 0.484457 0.702310 9 6 0 -0.887593 -1.852656 0.152720 10 6 0 -4.494833 2.486548 -0.740993 11 6 0 0.683959 -0.037669 1.938930 12 6 0 -3.573252 1.321367 -0.529140 13 6 0 -3.000482 -0.531270 0.704918 14 6 0 2.521660 -0.376425 0.167182 15 6 0 1.265967 -0.590746 0.675338 16 6 0 -1.869981 -0.740641 -0.121819 17 6 0 1.164880 -1.889816 -1.213481 18 6 0 -1.737857 0.153917 -1.183829 19 1 0 4.876242 3.416356 0.300289 20 1 0 -4.168042 -1.096466 2.232341 21 1 0 -3.122834 -2.325488 1.718657 22 1 0 3.873675 1.753942 -1.046725 23 1 0 2.754179 2.403694 0.171476 24 1 0 4.594690 -0.013693 0.575647 25 1 0 3.493120 0.625319 1.779054 26 1 0 -1.072677 -2.754902 -0.440911 27 1 0 -0.919740 -2.144448 1.206115 28 1 0 -3.923935 3.421313 -0.750237 29 1 0 -4.981084 2.403576 -1.719500 30 1 0 -5.254301 2.525799 0.040755 31 1 0 -0.228293 0.533285 1.740676 32 1 0 0.436726 -0.834974 2.649531 33 1 0 1.401708 0.626022 2.422584 34 1 0 0.721378 -2.565964 -1.931955 35 1 0 -0.908289 0.056291 -1.885938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078962 0.1975452 0.1796461 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1437.6458839626 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70558627 A.U. after 11 cycles Convg = 0.4419D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000333168 RMS 0.000052338 Step number 27 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 8.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00106 0.00257 0.00478 0.01011 Eigenvalues --- 0.01174 0.01222 0.01362 0.01465 0.01508 Eigenvalues --- 0.01697 0.01800 0.01917 0.02035 0.02058 Eigenvalues --- 0.02226 0.02255 0.02317 0.02622 0.03035 Eigenvalues --- 0.03514 0.04097 0.04680 0.05472 0.05497 Eigenvalues --- 0.05682 0.05985 0.06593 0.07278 0.07447 Eigenvalues --- 0.07524 0.07731 0.09622 0.10267 0.11060 Eigenvalues --- 0.13129 0.13415 0.13671 0.15793 0.15895 Eigenvalues --- 0.15989 0.16002 0.16027 0.16043 0.16055 Eigenvalues --- 0.16093 0.16318 0.16362 0.16868 0.21539 Eigenvalues --- 0.22217 0.22671 0.22850 0.23144 0.24266 Eigenvalues --- 0.24602 0.24961 0.25036 0.25170 0.25289 Eigenvalues --- 0.25798 0.27064 0.28367 0.30812 0.31922 Eigenvalues --- 0.32408 0.33638 0.34000 0.34265 0.34433 Eigenvalues --- 0.34508 0.34537 0.34596 0.34668 0.34703 Eigenvalues --- 0.34716 0.34765 0.34791 0.34896 0.34967 Eigenvalues --- 0.35751 0.36286 0.38634 0.40962 0.42146 Eigenvalues --- 0.42187 0.44037 0.44572 0.45933 0.50580 Eigenvalues --- 0.51103 0.51422 0.52256 0.53012 0.53237 Eigenvalues --- 0.55397 0.61206 0.62566 0.680351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.340 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.54422 -0.18413 -0.34478 -0.00715 0.04089 DIIS coeff's: 0.00441 -0.13161 0.27252 -0.26799 -0.09307 DIIS coeff's: 0.16668 Cosine: 0.569 > 0.500 Length: 2.334 GDIIS step was calculated using 11 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01886584 RMS(Int)= 0.00010318 Iteration 2 RMS(Cart)= 0.00017150 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30668 0.00005 -0.00100 0.00017 -0.00083 3.30586 R2 3.19869 -0.00006 -0.00015 -0.00001 -0.00017 3.19852 R3 2.66325 0.00008 0.00033 0.00008 0.00041 2.66366 R4 1.83240 0.00001 -0.00000 0.00001 0.00001 1.83240 R5 2.59891 0.00000 -0.00024 0.00049 0.00024 2.59916 R6 1.91712 0.00006 -0.00006 0.00016 0.00010 1.91722 R7 1.91053 0.00004 -0.00016 0.00020 0.00004 1.91057 R8 2.81715 -0.00002 0.00018 0.00048 0.00066 2.81780 R9 2.64898 0.00004 -0.00046 0.00016 -0.00030 2.64868 R10 2.50936 0.00006 0.00018 0.00009 0.00026 2.50963 R11 2.52585 0.00001 -0.00012 0.00004 -0.00008 2.52577 R12 2.53343 -0.00002 0.00009 -0.00000 0.00009 2.53352 R13 2.54956 -0.00001 0.00006 0.00005 0.00011 2.54967 R14 2.51377 0.00003 -0.00002 -0.00008 -0.00010 2.51367 R15 2.90893 0.00004 0.00002 0.00009 0.00011 2.90904 R16 2.08404 -0.00001 -0.00018 -0.00002 -0.00020 2.08385 R17 2.08217 -0.00003 0.00003 -0.00002 0.00001 2.08218 R18 2.83433 0.00002 0.00015 -0.00002 0.00013 2.83446 R19 2.07038 -0.00003 -0.00008 -0.00007 -0.00015 2.07023 R20 2.06766 -0.00005 -0.00021 0.00007 -0.00014 2.06752 R21 2.85157 0.00006 0.00014 -0.00004 0.00010 2.85166 R22 2.07070 -0.00002 -0.00005 -0.00015 -0.00020 2.07050 R23 2.06648 -0.00004 -0.00014 -0.00016 -0.00030 2.06618 R24 2.83575 0.00003 0.00008 -0.00002 0.00006 2.83580 R25 2.06992 0.00000 0.00001 -0.00003 -0.00002 2.06989 R26 2.07078 0.00001 0.00005 0.00002 0.00007 2.07085 R27 2.06098 -0.00000 0.00001 -0.00000 0.00000 2.06099 R28 2.82910 0.00003 0.00006 -0.00003 0.00003 2.82913 R29 2.06793 0.00003 0.00001 -0.00001 0.00000 2.06793 R30 2.07162 -0.00002 0.00003 -0.00005 -0.00002 2.07160 R31 2.06108 -0.00004 -0.00010 0.00003 -0.00007 2.06100 R32 2.67606 0.00005 0.00025 -0.00018 0.00006 2.67612 R33 2.59170 0.00001 0.00045 -0.00027 0.00019 2.59188 R34 2.63585 -0.00003 0.00001 0.00005 0.00007 2.63592 R35 2.04412 0.00004 0.00010 -0.00003 0.00007 2.04419 R36 2.06203 0.00008 0.00023 0.00004 0.00027 2.06230 A1 1.58944 0.00004 0.00025 -0.00006 0.00020 1.58964 A2 1.90438 -0.00001 -0.00012 -0.00008 -0.00020 1.90418 A3 1.97407 -0.00001 -0.00063 -0.00043 -0.00098 1.97309 A4 2.07699 0.00002 0.00056 -0.00109 -0.00046 2.07653 A5 1.97963 -0.00001 -0.00026 -0.00076 -0.00092 1.97871 A6 2.15812 -0.00000 0.00000 0.00028 0.00028 2.15841 A7 2.12834 -0.00001 -0.00012 -0.00020 -0.00032 2.12802 A8 1.99643 0.00001 0.00013 -0.00009 0.00004 1.99647 A9 2.06483 -0.00001 0.00003 0.00006 0.00010 2.06492 A10 2.02364 -0.00004 -0.00021 -0.00008 -0.00029 2.02336 A11 1.83866 -0.00002 -0.00021 0.00005 -0.00016 1.83850 A12 1.95813 0.00001 0.00025 0.00011 0.00036 1.95848 A13 1.96178 0.00001 -0.00015 -0.00006 -0.00021 1.96157 A14 1.91499 0.00001 0.00002 0.00003 0.00005 1.91504 A15 1.91469 -0.00002 0.00011 -0.00018 -0.00007 1.91463 A16 1.87553 0.00001 -0.00002 0.00005 0.00003 1.87556 A17 1.98439 -0.00008 -0.00052 -0.00008 -0.00060 1.98379 A18 1.88860 0.00005 0.00046 -0.00002 0.00045 1.88905 A19 1.89189 -0.00000 0.00009 0.00013 0.00022 1.89211 A20 1.92697 0.00001 0.00039 -0.00010 0.00029 1.92726 A21 1.91210 0.00004 -0.00013 -0.00000 -0.00013 1.91197 A22 1.85509 -0.00001 -0.00028 0.00008 -0.00020 1.85489 A23 1.96665 -0.00007 -0.00016 -0.00030 -0.00046 1.96619 A24 1.84680 0.00003 -0.00014 0.00000 -0.00014 1.84666 A25 1.85879 -0.00001 -0.00029 -0.00020 -0.00049 1.85829 A26 1.98041 0.00001 0.00024 -0.00028 -0.00003 1.98038 A27 1.93131 0.00003 0.00016 0.00050 0.00066 1.93197 A28 1.87254 -0.00000 0.00016 0.00028 0.00044 1.87299 A29 1.92169 0.00000 0.00007 0.00006 0.00013 1.92182 A30 1.91749 0.00001 -0.00001 -0.00004 -0.00005 1.91744 A31 1.93308 -0.00001 0.00006 -0.00008 -0.00002 1.93306 A32 1.86331 -0.00001 -0.00013 0.00000 -0.00012 1.86318 A33 1.91588 0.00001 0.00010 0.00014 0.00025 1.91613 A34 1.91111 -0.00000 -0.00010 -0.00008 -0.00019 1.91092 A35 1.94327 -0.00003 -0.00024 -0.00011 -0.00035 1.94293 A36 1.94560 -0.00001 0.00022 -0.00005 0.00017 1.94577 A37 1.92117 0.00004 0.00022 -0.00002 0.00020 1.92137 A38 1.88483 0.00001 -0.00033 0.00006 -0.00027 1.88456 A39 1.88751 -0.00001 -0.00016 0.00000 -0.00015 1.88736 A40 1.87920 0.00001 0.00030 0.00013 0.00042 1.87962 A41 2.18533 0.00003 0.00015 -0.00001 0.00014 2.18547 A42 2.05646 -0.00003 -0.00010 -0.00003 -0.00013 2.05633 A43 2.04134 -0.00000 -0.00005 0.00004 -0.00001 2.04133 A44 2.02841 -0.00005 -0.00037 -0.00004 -0.00040 2.02800 A45 2.14097 0.00006 0.00046 0.00014 0.00060 2.14157 A46 2.11261 -0.00001 -0.00009 -0.00010 -0.00020 2.11241 A47 2.10170 -0.00031 -0.00008 -0.00049 -0.00061 2.10109 A48 1.92600 -0.00002 0.00004 0.00006 0.00008 1.92608 A49 2.25537 0.00033 0.00010 0.00044 0.00050 2.25586 A50 2.10612 -0.00025 -0.00026 -0.00015 -0.00042 2.10570 A51 1.94882 -0.00000 -0.00015 0.00004 -0.00010 1.94872 A52 2.22804 0.00025 0.00045 0.00010 0.00054 2.22858 A53 2.12053 0.00013 0.00063 0.00098 0.00161 2.12214 A54 2.15253 -0.00012 -0.00050 -0.00110 -0.00160 2.15093 A55 2.01009 -0.00000 -0.00012 0.00012 -0.00001 2.01009 A56 1.96407 -0.00002 -0.00026 0.00004 -0.00023 1.96385 A57 2.17363 0.00003 0.00021 0.00001 0.00022 2.17385 A58 2.14548 -0.00001 0.00005 -0.00005 0.00001 2.14549 A59 2.16782 0.00002 0.00023 0.00001 0.00024 2.16805 A60 2.01556 -0.00001 -0.00011 0.00014 0.00003 2.01559 A61 2.09965 -0.00001 -0.00012 -0.00013 -0.00025 2.09940 D1 -3.13117 0.00000 0.00119 0.00035 0.00148 -3.12968 D2 -0.00432 -0.00002 -0.00072 0.00017 -0.00056 -0.00487 D3 0.00255 0.00002 0.00063 -0.00008 0.00055 0.00309 D4 -3.13716 0.00000 0.00063 0.00017 0.00080 -3.13635 D5 -3.12719 -0.00001 -0.00466 -0.00203 -0.00669 -3.13388 D6 1.07325 -0.00001 -0.00469 -0.00215 -0.00684 1.06641 D7 -1.04282 -0.00004 -0.00474 -0.00225 -0.00698 -1.04980 D8 0.13217 0.00003 -0.00009 0.00062 0.00056 0.13273 D9 -3.06174 0.00003 -0.00004 0.00059 0.00057 -3.06116 D10 2.52233 0.00003 -0.00023 -0.00251 -0.00277 2.51956 D11 -0.67158 0.00003 -0.00018 -0.00255 -0.00276 -0.67434 D12 1.28145 -0.00000 -0.00167 -0.00056 -0.00223 1.27922 D13 -2.82810 -0.00001 -0.00156 -0.00109 -0.00265 -2.83076 D14 -0.83918 0.00000 -0.00157 -0.00086 -0.00243 -0.84161 D15 -1.83279 0.00002 -0.00199 -0.00051 -0.00249 -1.83528 D16 0.34085 0.00001 -0.00188 -0.00104 -0.00291 0.33793 D17 2.32977 0.00002 -0.00189 -0.00080 -0.00269 2.32707 D18 0.04236 -0.00000 -0.00175 0.00034 -0.00142 0.04094 D19 -3.11935 0.00002 -0.00048 0.00021 -0.00027 -3.11962 D20 -3.12472 -0.00002 -0.00146 0.00029 -0.00118 -3.12590 D21 -0.00324 -0.00000 -0.00019 0.00016 -0.00004 -0.00328 D22 3.11645 -0.00003 -0.00009 -0.00007 -0.00016 3.11629 D23 -0.02700 -0.00002 -0.00010 -0.00032 -0.00041 -0.02741 D24 -0.00014 -0.00001 -0.00038 -0.00003 -0.00040 -0.00054 D25 3.13960 0.00000 -0.00039 -0.00027 -0.00065 3.13894 D26 0.01716 -0.00000 0.00002 0.00008 0.00010 0.01726 D27 -3.13599 -0.00002 -0.00021 -0.00032 -0.00053 -3.13652 D28 3.12940 0.00000 0.00028 0.00005 0.00033 3.12973 D29 0.03921 0.00000 0.00022 0.00007 0.00029 0.03950 D30 -0.04064 -0.00001 0.00003 -0.00052 -0.00049 -0.04113 D31 3.11242 0.00001 0.00025 -0.00012 0.00013 3.11255 D32 0.00786 0.00002 -0.00033 0.00085 0.00052 0.00838 D33 -3.11484 -0.00001 -0.00004 -0.00027 -0.00031 -3.11515 D34 3.13282 -0.00000 -0.00184 -0.00088 -0.00272 3.13010 D35 -1.00289 -0.00001 -0.00134 -0.00108 -0.00242 -1.00531 D36 1.00200 0.00000 -0.00139 -0.00092 -0.00231 0.99969 D37 -1.03918 0.00000 -0.00166 -0.00070 -0.00236 -1.04154 D38 1.10830 -0.00001 -0.00116 -0.00090 -0.00206 1.10624 D39 3.11319 0.00001 -0.00121 -0.00074 -0.00195 3.11123 D40 1.01744 0.00001 -0.00160 -0.00074 -0.00234 1.01510 D41 -3.11826 -0.00000 -0.00110 -0.00093 -0.00204 -3.12030 D42 -1.11338 0.00001 -0.00115 -0.00078 -0.00193 -1.11531 D43 1.41823 0.00000 0.02060 -0.00177 0.01884 1.43707 D44 -1.70552 0.00003 0.02286 -0.00154 0.02131 -1.68421 D45 -0.70810 -0.00001 0.02007 -0.00161 0.01846 -0.68963 D46 2.45134 0.00002 0.02233 -0.00138 0.02094 2.47228 D47 -2.74536 -0.00003 0.02027 -0.00165 0.01862 -2.72674 D48 0.41408 -0.00000 0.02252 -0.00143 0.02109 0.43517 D49 -2.49212 0.00004 0.00800 0.01022 0.01822 -2.47390 D50 0.64166 0.00004 0.00930 0.00929 0.01860 0.66025 D51 1.69269 0.00004 0.00812 0.01064 0.01877 1.71146 D52 -1.45671 0.00004 0.00943 0.00972 0.01914 -1.43757 D53 -0.41321 0.00001 0.00763 0.01011 0.01774 -0.39547 D54 2.72057 0.00001 0.00893 0.00918 0.01811 2.73868 D55 2.16011 0.00002 0.00180 0.00206 0.00385 2.16397 D56 -0.99207 0.00001 0.00159 0.00169 0.00328 -0.98879 D57 -2.07570 0.00001 0.00168 0.00207 0.00375 -2.07196 D58 1.05530 0.00000 0.00147 0.00170 0.00317 1.05847 D59 0.03781 0.00001 0.00158 0.00189 0.00347 0.04128 D60 -3.11437 0.00000 0.00137 0.00152 0.00289 -3.11148 D61 -1.03349 0.00001 0.00018 -0.00028 -0.00010 -1.03358 D62 2.13172 -0.00001 -0.00130 -0.00012 -0.00143 2.13029 D63 1.07260 -0.00001 -0.00026 -0.00031 -0.00057 1.07203 D64 -2.04538 -0.00003 -0.00174 -0.00016 -0.00190 -2.04729 D65 -3.12649 0.00002 0.00038 -0.00020 0.00019 -3.12630 D66 0.03872 -0.00001 -0.00109 -0.00005 -0.00114 0.03758 D67 -0.01847 0.00001 0.00069 -0.00061 0.00008 -0.01839 D68 3.13033 0.00001 -0.00051 0.00025 -0.00026 3.13007 D69 3.06834 0.00001 0.00073 -0.00064 0.00009 3.06843 D70 -0.06604 0.00001 -0.00047 0.00022 -0.00025 -0.06629 D71 0.00497 0.00001 0.00064 -0.00021 0.00044 0.00541 D72 3.12471 0.00003 0.00201 -0.00035 0.00166 3.12638 D73 3.13015 -0.00001 -0.00139 -0.00042 -0.00185 3.12830 D74 -0.03329 0.00000 -0.00003 -0.00057 -0.00062 -0.03391 D75 -3.09189 -0.00002 -0.00069 0.00016 -0.00053 -3.09242 D76 0.02995 0.00001 -0.00098 0.00133 0.00034 0.03029 D77 0.04234 -0.00002 0.00054 -0.00071 -0.00017 0.04217 D78 -3.11901 0.00001 0.00024 0.00046 0.00070 -3.11831 Item Value Threshold Converged? Maximum Force 0.000333 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.080717 0.010000 NO RMS Displacement 0.018872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.756974 0.000000 3 N 6.771351 8.971855 0.000000 4 N 2.519996 5.886394 4.261797 0.000000 5 N 7.028095 8.805825 2.305911 4.806210 0.000000 6 N 5.834878 7.753107 4.125130 4.252117 2.384703 7 C 3.565610 1.409550 7.848585 4.607250 7.631837 8 C 2.822137 2.346172 7.207259 3.758351 7.436549 9 C 3.955605 7.176962 2.952602 1.491117 3.783469 10 C 8.162587 9.360803 4.734457 6.408583 2.431137 11 C 4.045080 4.985390 4.148017 2.518969 4.742938 12 C 6.861424 8.506926 3.532328 4.963223 1.336578 13 C 6.123134 8.332575 1.375416 3.733287 1.340680 14 C 1.749383 3.713677 6.087847 2.294437 6.402438 15 C 2.571154 4.693163 4.726227 1.401620 5.196908 16 C 4.788273 7.442953 2.449883 2.496803 2.400082 17 C 1.692581 6.013771 5.398294 1.328036 5.792416 18 C 4.699693 7.187456 3.664904 2.971451 2.704087 19 H 5.408255 0.969667 9.512072 6.546439 9.132500 20 H 7.758909 9.732509 1.014551 5.259061 2.383921 21 H 6.685065 9.302108 1.011030 4.177653 3.161631 22 H 3.255177 2.092382 8.255396 4.726525 7.906341 23 H 3.975225 2.093810 7.230419 4.462732 6.809379 24 H 2.932132 2.549498 8.067832 4.382609 8.420683 25 H 3.708826 2.549002 7.035744 4.105503 7.421038 26 H 4.181890 7.959250 3.465375 2.076997 4.376158 27 H 4.530128 7.383633 2.567491 2.084103 3.995189 28 H 8.154147 8.842334 5.425600 6.626457 3.173288 29 H 8.558184 10.044132 5.393183 6.908958 3.140675 30 H 8.940611 10.018649 4.667369 7.014569 2.516551 31 H 4.626166 5.481833 3.549736 2.836288 3.780910 32 H 4.611249 5.828450 3.821176 2.854135 4.937346 33 H 4.404471 4.240676 5.085237 3.414887 5.545758 34 H 2.472214 7.017596 5.614926 2.120287 6.005690 35 H 3.928469 6.735973 4.590861 2.730479 3.794545 6 7 8 9 10 6 N 0.000000 7 C 6.469980 0.000000 8 C 6.584489 1.539400 0.000000 9 C 3.794376 5.907801 5.114096 0.000000 10 C 2.430678 8.237647 8.482169 5.713147 0.000000 11 C 4.826279 4.033364 3.236221 2.992234 6.348203 12 C 1.349229 7.301673 7.347433 4.213322 1.500642 13 C 2.751677 7.126136 6.691020 2.553727 3.664847 14 C 5.550881 2.544203 1.499930 3.715522 7.627843 15 C 4.709312 3.516931 2.595059 2.550534 6.679194 16 C 2.408716 6.148057 5.690976 1.509036 4.205670 17 C 4.828131 4.711292 3.920244 2.466085 7.168133 18 C 1.330175 5.841747 5.708042 2.555467 3.638316 19 H 7.950453 1.954897 3.212197 7.801731 9.442655 20 H 4.581474 8.650989 8.072745 3.959720 4.665861 21 H 4.726922 8.159929 7.365067 2.774312 5.574552 22 H 6.454538 1.102723 2.175206 6.082431 8.366431 23 H 5.681026 1.101843 2.174248 5.587093 7.280256 24 H 7.524784 2.150652 1.095519 5.802363 9.509461 25 H 6.888449 2.151880 1.094086 5.293203 8.589112 26 H 4.304810 6.663905 5.821911 1.095660 6.266457 27 H 4.535730 6.228089 5.277653 1.093375 6.168254 28 H 2.709106 7.800173 8.224491 6.152449 1.095340 29 H 2.732531 8.870781 9.149388 6.194604 1.095846 30 H 3.344004 8.948383 9.120931 6.185064 1.090628 31 H 3.980763 4.472352 3.993381 2.940877 5.301807 32 H 5.436758 4.970063 3.966424 3.002705 6.838332 33 H 5.550461 3.524713 2.818420 4.066461 6.938396 34 H 5.000448 5.703269 4.968440 2.728291 7.358810 35 H 2.051719 5.343980 5.266015 2.790991 4.481257 11 12 13 14 15 11 C 0.000000 12 C 5.099393 0.000000 13 C 3.897756 2.298597 0.000000 14 C 2.575514 6.361441 5.539621 0.000000 15 C 1.497110 5.337421 4.255301 1.371565 0.000000 16 C 3.352757 2.705277 1.416141 4.415646 3.238073 17 C 3.687617 5.763323 4.782831 2.456980 2.294666 18 C 3.966814 2.271415 2.373040 4.510052 3.620002 19 H 5.656976 8.717505 8.784434 4.465943 5.398566 20 H 4.941065 3.717032 2.003442 7.018244 5.654945 21 H 4.419683 4.306939 2.064290 6.158104 4.819173 22 H 4.703671 7.442926 7.417948 2.800496 3.897214 23 H 3.626947 6.432294 6.442138 2.788217 3.366508 24 H 4.151175 8.343029 7.604481 2.144010 3.384547 25 H 2.899877 7.474430 6.675455 2.131896 2.771082 26 H 4.016947 4.782618 3.166408 4.352809 3.376566 27 H 2.749022 4.699142 2.679382 4.006401 2.734460 28 H 6.358479 2.140583 4.313159 7.531575 6.710198 29 H 7.170140 2.137800 4.290104 8.224550 7.331846 30 H 6.725905 2.145093 3.855649 8.289378 7.244441 31 H 1.094303 4.111900 3.123600 3.296047 2.151791 32 H 1.096243 5.546423 3.941220 3.275083 2.155287 33 H 1.090635 5.819785 4.844081 2.711182 2.133624 34 H 4.623370 5.960472 4.999850 3.527145 3.316050 35 H 4.166523 3.247072 3.381669 4.043961 3.442854 16 17 18 19 20 16 C 0.000000 17 C 3.424798 0.000000 18 C 1.394869 3.551337 0.000000 19 H 7.920312 6.651830 7.524015 0.000000 20 H 3.309011 6.399135 4.374385 10.234697 0.000000 21 H 2.733931 5.219209 4.061413 9.910981 1.692723 22 H 6.310977 4.547369 5.827670 2.360786 9.093630 23 H 5.581150 4.784894 5.207072 2.357097 7.965591 24 H 6.543234 4.297467 6.581939 3.452305 8.965505 25 H 5.858332 4.548991 6.053257 3.449051 7.840549 26 H 2.189637 2.519750 3.066505 8.597393 4.429896 27 H 2.153774 3.202976 3.417346 8.073163 3.562235 28 H 4.683839 7.363339 3.954360 8.828365 5.419608 29 H 4.702773 7.517945 3.983990 10.097902 5.337314 30 H 4.706182 7.888874 4.414617 10.125303 4.369091 31 H 2.786640 4.066014 3.323536 6.015262 4.256355 32 H 3.602068 4.070204 4.523505 6.565351 4.595500 33 H 4.360901 4.428071 4.817049 4.916879 5.793183 34 H 3.651979 1.081737 3.739137 7.621623 6.598404 35 H 2.161497 2.924398 1.091321 7.061389 5.376976 21 22 23 24 25 21 H 0.000000 22 H 8.529650 0.000000 23 H 7.656529 1.777427 0.000000 24 H 8.129882 2.504876 3.065258 0.000000 25 H 7.226354 3.066542 2.509470 1.751882 0.000000 26 H 3.029448 6.714301 6.440996 6.380859 6.101312 27 H 2.263153 6.566749 5.918822 5.953572 5.244999 28 H 6.306535 7.932491 6.791459 9.268815 8.333132 29 H 6.131854 8.880130 7.953777 10.138794 9.355877 30 H 5.557015 9.174803 7.968062 10.168815 9.116415 31 H 4.040767 5.081330 3.821627 4.997471 3.734934 32 H 3.937553 5.658615 4.661414 4.733096 3.503183 33 H 5.417161 4.386901 3.137738 3.755013 2.200634 34 H 5.322384 5.426669 5.770650 5.270290 5.623420 35 H 4.855753 5.154682 4.842173 6.047100 5.792783 26 27 28 29 30 26 H 0.000000 27 H 1.763234 0.000000 28 H 6.807059 6.626340 0.000000 29 H 6.594806 6.762807 1.758580 0.000000 30 H 6.756240 6.479057 1.788300 1.785435 0.000000 31 H 4.035291 2.820068 5.311442 6.166378 5.651671 32 H 3.939330 2.374776 6.979101 7.671600 7.091315 33 H 5.075144 3.815210 6.799973 7.812519 7.301587 34 H 2.339239 3.564702 7.662613 7.571349 8.096443 35 H 3.149734 3.797713 4.658239 4.705140 5.357106 31 32 33 34 35 31 H 0.000000 32 H 1.771933 0.000000 33 H 1.769194 1.765791 0.000000 34 H 4.897668 4.905638 5.441920 0.000000 35 H 3.742417 4.830294 4.948434 3.078515 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.736824 -1.275340 -1.319200 2 8 0 4.759800 2.546887 0.662454 3 7 0 -3.262945 -1.298924 1.819813 4 7 0 0.524030 -1.463448 -0.128178 5 7 0 -3.807852 0.518478 0.509336 6 7 0 -2.571923 1.143397 -1.431995 7 6 0 3.685912 1.883580 0.035064 8 6 0 3.626399 0.492860 0.692413 9 6 0 -0.884339 -1.857910 0.162217 10 6 0 -4.491777 2.474884 -0.761549 11 6 0 0.683189 -0.025731 1.934065 12 6 0 -3.570513 1.311160 -0.540315 13 6 0 -2.987348 -0.520722 0.719715 14 6 0 2.522563 -0.375307 0.165513 15 6 0 1.267190 -0.587963 0.675424 16 6 0 -1.868175 -0.748418 -0.117579 17 6 0 1.168395 -1.901073 -1.203798 18 6 0 -1.747296 0.126413 -1.197262 19 1 0 4.842392 3.438783 0.291035 20 1 0 -4.138039 -1.053610 2.270754 21 1 0 -3.105058 -2.296117 1.766334 22 1 0 3.840319 1.775361 -1.051420 23 1 0 2.726697 2.405377 0.182344 24 1 0 4.597059 0.005032 0.550980 25 1 0 3.504276 0.625677 1.771519 26 1 0 -1.068295 -2.763091 -0.427085 27 1 0 -0.914848 -2.144485 1.216927 28 1 0 -3.918365 3.407390 -0.798998 29 1 0 -4.993583 2.373521 -1.730463 30 1 0 -5.238912 2.532473 0.030879 31 1 0 -0.229501 0.542484 1.730036 32 1 0 0.435660 -0.817660 2.650534 33 1 0 1.399360 0.642819 2.413256 34 1 0 0.726203 -2.583757 -1.916935 35 1 0 -0.927314 0.012984 -1.908421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6051998 0.1981401 0.1802633 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.0232726076 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70559170 A.U. after 10 cycles Convg = 0.7934D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000161273 RMS 0.000029544 Step number 28 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.03D+00 RLast= 6.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00042 0.00087 0.00259 0.00482 0.00970 Eigenvalues --- 0.01170 0.01202 0.01343 0.01468 0.01509 Eigenvalues --- 0.01700 0.01814 0.01873 0.02033 0.02074 Eigenvalues --- 0.02227 0.02260 0.02330 0.02633 0.03037 Eigenvalues --- 0.03514 0.04091 0.04681 0.05450 0.05513 Eigenvalues --- 0.05689 0.05984 0.06593 0.07292 0.07443 Eigenvalues --- 0.07524 0.07730 0.09655 0.10266 0.11105 Eigenvalues --- 0.13089 0.13412 0.13696 0.15730 0.15858 Eigenvalues --- 0.15969 0.16002 0.16014 0.16044 0.16058 Eigenvalues --- 0.16107 0.16305 0.16355 0.16868 0.21534 Eigenvalues --- 0.22153 0.22704 0.22868 0.22909 0.23809 Eigenvalues --- 0.24314 0.24934 0.25052 0.25257 0.25492 Eigenvalues --- 0.25707 0.27050 0.28148 0.28519 0.31827 Eigenvalues --- 0.32858 0.33600 0.33975 0.34258 0.34439 Eigenvalues --- 0.34499 0.34532 0.34580 0.34669 0.34705 Eigenvalues --- 0.34714 0.34761 0.34804 0.34861 0.34992 Eigenvalues --- 0.35476 0.35936 0.38591 0.40966 0.42108 Eigenvalues --- 0.42319 0.44036 0.44628 0.46736 0.50614 Eigenvalues --- 0.51277 0.51643 0.52692 0.52982 0.54686 Eigenvalues --- 0.56277 0.61200 0.62521 0.679201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.109 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.68945 -0.29710 -0.00808 -0.55549 0.20363 DIIS coeff's: 0.13539 -0.12719 -0.11564 0.12125 -0.06208 DIIS coeff's: -0.04662 0.06249 Cosine: 0.836 > 0.500 Length: 1.449 GDIIS step was calculated using 12 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.02397610 RMS(Int)= 0.00017812 Iteration 2 RMS(Cart)= 0.00030676 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30586 0.00016 -0.00107 0.00043 -0.00064 3.30522 R2 3.19852 0.00002 -0.00005 0.00007 0.00002 3.19854 R3 2.66366 -0.00003 0.00041 -0.00009 0.00032 2.66399 R4 1.83240 0.00001 0.00001 -0.00000 0.00001 1.83241 R5 2.59916 0.00004 0.00046 0.00018 0.00063 2.59979 R6 1.91722 0.00004 0.00012 0.00001 0.00012 1.91735 R7 1.91057 0.00005 0.00009 0.00003 0.00012 1.91069 R8 2.81780 0.00000 0.00081 0.00037 0.00119 2.81899 R9 2.64868 0.00012 -0.00054 0.00023 -0.00031 2.64836 R10 2.50963 0.00000 0.00024 -0.00005 0.00019 2.50981 R11 2.52577 0.00001 -0.00014 0.00002 -0.00012 2.52565 R12 2.53352 0.00001 0.00008 0.00006 0.00015 2.53367 R13 2.54967 0.00000 0.00019 0.00003 0.00022 2.54989 R14 2.51367 -0.00000 -0.00019 -0.00009 -0.00028 2.51339 R15 2.90904 0.00001 -0.00029 0.00008 -0.00020 2.90884 R16 2.08385 -0.00000 -0.00010 -0.00003 -0.00013 2.08372 R17 2.08218 0.00000 0.00003 0.00001 0.00005 2.08223 R18 2.83446 0.00003 0.00032 -0.00004 0.00028 2.83474 R19 2.07023 -0.00002 -0.00007 0.00002 -0.00005 2.07018 R20 2.06752 0.00006 -0.00002 0.00004 0.00003 2.06755 R21 2.85166 0.00003 0.00009 -0.00001 0.00008 2.85174 R22 2.07050 -0.00001 -0.00023 -0.00008 -0.00031 2.07019 R23 2.06618 -0.00002 -0.00027 -0.00020 -0.00047 2.06571 R24 2.83580 0.00000 0.00002 -0.00005 -0.00002 2.83578 R25 2.06989 -0.00000 -0.00002 -0.00004 -0.00006 2.06983 R26 2.07085 0.00000 0.00007 0.00002 0.00009 2.07094 R27 2.06099 -0.00000 0.00001 0.00000 0.00001 2.06100 R28 2.82913 -0.00000 0.00004 -0.00001 0.00002 2.82915 R29 2.06793 0.00002 -0.00006 0.00001 -0.00005 2.06788 R30 2.07160 -0.00003 0.00004 -0.00006 -0.00002 2.07158 R31 2.06100 0.00003 -0.00005 0.00007 0.00002 2.06103 R32 2.67612 -0.00001 -0.00000 -0.00012 -0.00012 2.67600 R33 2.59188 -0.00016 0.00038 -0.00036 0.00002 2.59190 R34 2.63592 -0.00000 0.00017 0.00009 0.00026 2.63618 R35 2.04419 0.00000 0.00007 -0.00005 0.00002 2.04421 R36 2.06230 0.00000 0.00027 -0.00006 0.00022 2.06252 A1 1.58964 -0.00001 0.00020 -0.00009 0.00012 1.58976 A2 1.90418 0.00001 -0.00007 -0.00008 -0.00016 1.90402 A3 1.97309 0.00002 -0.00093 -0.00021 -0.00112 1.97197 A4 2.07653 -0.00000 -0.00053 -0.00025 -0.00077 2.07576 A5 1.97871 0.00000 -0.00078 -0.00023 -0.00099 1.97772 A6 2.15841 -0.00002 0.00018 0.00000 0.00018 2.15858 A7 2.12802 0.00004 -0.00020 0.00004 -0.00016 2.12786 A8 1.99647 -0.00002 0.00006 -0.00006 -0.00001 1.99646 A9 2.06492 0.00000 0.00010 0.00009 0.00019 2.06511 A10 2.02336 -0.00001 -0.00033 -0.00004 -0.00037 2.02299 A11 1.83850 0.00002 -0.00014 0.00005 -0.00009 1.83841 A12 1.95848 -0.00001 0.00012 -0.00016 -0.00004 1.95844 A13 1.96157 -0.00001 -0.00039 0.00015 -0.00024 1.96132 A14 1.91504 -0.00001 0.00025 -0.00004 0.00021 1.91524 A15 1.91463 -0.00001 0.00014 -0.00006 0.00008 1.91470 A16 1.87556 0.00001 0.00004 0.00006 0.00010 1.87567 A17 1.98379 -0.00001 0.00015 -0.00020 -0.00005 1.98374 A18 1.88905 0.00002 0.00026 0.00013 0.00039 1.88943 A19 1.89211 -0.00004 -0.00001 -0.00025 -0.00026 1.89185 A20 1.92726 -0.00002 -0.00018 0.00018 -0.00000 1.92726 A21 1.91197 0.00004 -0.00011 -0.00003 -0.00013 1.91184 A22 1.85489 0.00001 -0.00013 0.00019 0.00006 1.85495 A23 1.96619 -0.00006 -0.00038 -0.00049 -0.00087 1.96532 A24 1.84666 0.00003 -0.00025 -0.00001 -0.00026 1.84640 A25 1.85829 -0.00001 -0.00072 -0.00018 -0.00089 1.85740 A26 1.98038 0.00000 -0.00008 0.00005 -0.00003 1.98035 A27 1.93197 0.00004 0.00089 0.00046 0.00135 1.93332 A28 1.87299 -0.00001 0.00049 0.00015 0.00065 1.87363 A29 1.92182 -0.00000 0.00014 0.00002 0.00016 1.92198 A30 1.91744 -0.00000 -0.00005 -0.00008 -0.00013 1.91731 A31 1.93306 -0.00000 -0.00001 0.00002 0.00001 1.93307 A32 1.86318 -0.00000 -0.00013 0.00001 -0.00012 1.86306 A33 1.91613 0.00001 0.00025 0.00015 0.00040 1.91653 A34 1.91092 -0.00000 -0.00021 -0.00012 -0.00033 1.91059 A35 1.94293 0.00000 -0.00010 0.00005 -0.00005 1.94287 A36 1.94577 0.00000 0.00004 0.00007 0.00011 1.94588 A37 1.92137 -0.00003 0.00014 -0.00015 -0.00000 1.92137 A38 1.88456 0.00001 -0.00032 0.00003 -0.00029 1.88427 A39 1.88736 0.00001 -0.00011 0.00004 -0.00008 1.88728 A40 1.87962 0.00000 0.00036 -0.00004 0.00032 1.87994 A41 2.18547 0.00001 0.00015 -0.00005 0.00010 2.18557 A42 2.05633 -0.00001 -0.00012 0.00001 -0.00011 2.05622 A43 2.04133 0.00000 -0.00003 0.00004 0.00000 2.04133 A44 2.02800 -0.00002 -0.00049 -0.00008 -0.00056 2.02744 A45 2.14157 0.00003 0.00067 0.00014 0.00081 2.14238 A46 2.11241 -0.00001 -0.00019 -0.00008 -0.00027 2.11214 A47 2.10109 -0.00005 0.00048 -0.00028 0.00020 2.10129 A48 1.92608 -0.00001 0.00007 -0.00001 0.00005 1.92613 A49 2.25586 0.00007 -0.00054 0.00029 -0.00026 2.25561 A50 2.10570 -0.00000 -0.00016 0.00011 -0.00005 2.10565 A51 1.94872 0.00004 -0.00007 0.00010 0.00003 1.94875 A52 2.22858 -0.00004 0.00024 -0.00021 0.00003 2.22861 A53 2.12214 0.00011 0.00200 0.00098 0.00297 2.12512 A54 2.15093 -0.00012 -0.00194 -0.00099 -0.00293 2.14800 A55 2.01009 0.00001 -0.00005 0.00001 -0.00004 2.01004 A56 1.96385 -0.00000 -0.00025 0.00006 -0.00019 1.96366 A57 2.17385 0.00002 0.00015 -0.00001 0.00014 2.17399 A58 2.14549 -0.00002 0.00010 -0.00005 0.00005 2.14553 A59 2.16805 0.00001 0.00026 0.00007 0.00033 2.16839 A60 2.01559 0.00000 0.00010 0.00002 0.00012 2.01571 A61 2.09940 -0.00001 -0.00037 -0.00010 -0.00046 2.09894 D1 -3.12968 0.00000 -0.00028 0.00033 0.00005 -3.12963 D2 -0.00487 0.00001 -0.00058 0.00027 -0.00031 -0.00518 D3 0.00309 -0.00001 0.00055 -0.00003 0.00052 0.00361 D4 -3.13635 0.00000 0.00064 -0.00004 0.00059 -3.13576 D5 -3.13388 -0.00002 -0.00619 -0.00196 -0.00815 3.14116 D6 1.06641 -0.00001 -0.00646 -0.00185 -0.00832 1.05809 D7 -1.04980 -0.00002 -0.00632 -0.00193 -0.00825 -1.05805 D8 0.13273 0.00002 0.00071 -0.00003 0.00069 0.13342 D9 -3.06116 0.00001 0.00052 -0.00031 0.00022 -3.06094 D10 2.51956 0.00004 -0.00230 -0.00098 -0.00329 2.51627 D11 -0.67434 0.00003 -0.00248 -0.00126 -0.00375 -0.67809 D12 1.27922 -0.00000 -0.00326 -0.00082 -0.00408 1.27513 D13 -2.83076 -0.00001 -0.00378 -0.00107 -0.00486 -2.83561 D14 -0.84161 -0.00001 -0.00366 -0.00098 -0.00464 -0.84625 D15 -1.83528 0.00001 -0.00441 -0.00011 -0.00452 -1.83979 D16 0.33793 0.00000 -0.00493 -0.00036 -0.00529 0.33264 D17 2.32707 0.00000 -0.00480 -0.00027 -0.00507 2.32200 D18 0.04094 0.00001 -0.00119 0.00064 -0.00054 0.04040 D19 -3.11962 0.00001 -0.00115 0.00110 -0.00005 -3.11967 D20 -3.12590 -0.00000 -0.00012 -0.00002 -0.00014 -3.12604 D21 -0.00328 -0.00000 -0.00008 0.00044 0.00035 -0.00293 D22 3.11629 -0.00001 0.00068 -0.00088 -0.00020 3.11609 D23 -0.02741 -0.00001 0.00059 -0.00086 -0.00028 -0.02769 D24 -0.00054 0.00000 -0.00038 -0.00022 -0.00060 -0.00114 D25 3.13894 -0.00000 -0.00046 -0.00021 -0.00067 3.13827 D26 0.01726 -0.00000 0.00023 -0.00008 0.00015 0.01740 D27 -3.13652 -0.00000 -0.00034 0.00007 -0.00027 -3.13679 D28 3.12973 -0.00001 0.00040 -0.00019 0.00022 3.12995 D29 0.03950 0.00000 0.00055 0.00008 0.00063 0.04013 D30 -0.04113 0.00000 -0.00049 0.00008 -0.00042 -0.04155 D31 3.11255 0.00000 0.00007 -0.00007 0.00000 3.11255 D32 0.00838 -0.00000 -0.00002 -0.00008 -0.00010 0.00828 D33 -3.11515 0.00001 0.00014 0.00031 0.00045 -3.11470 D34 3.13010 0.00002 -0.00057 -0.00122 -0.00179 3.12831 D35 -1.00531 -0.00000 -0.00050 -0.00104 -0.00154 -1.00684 D36 0.99969 0.00000 -0.00052 -0.00088 -0.00140 0.99829 D37 -1.04154 0.00001 -0.00037 -0.00141 -0.00178 -1.04332 D38 1.10624 -0.00001 -0.00031 -0.00122 -0.00153 1.10471 D39 3.11123 -0.00000 -0.00033 -0.00106 -0.00140 3.10984 D40 1.01510 0.00002 -0.00009 -0.00139 -0.00149 1.01362 D41 -3.12030 -0.00000 -0.00003 -0.00121 -0.00124 -3.12154 D42 -1.11531 0.00000 -0.00005 -0.00105 -0.00110 -1.11641 D43 1.43707 -0.00000 0.00516 -0.00133 0.00382 1.44089 D44 -1.68421 -0.00000 0.00551 -0.00125 0.00425 -1.67995 D45 -0.68963 -0.00001 0.00485 -0.00149 0.00336 -0.68628 D46 2.47228 -0.00001 0.00520 -0.00141 0.00379 2.47607 D47 -2.72674 -0.00003 0.00517 -0.00180 0.00336 -2.72338 D48 0.43517 -0.00003 0.00552 -0.00173 0.00380 0.43896 D49 -2.47390 0.00003 0.02159 0.00988 0.03148 -2.44242 D50 0.66025 0.00003 0.02220 0.00931 0.03152 0.69177 D51 1.71146 0.00003 0.02227 0.01022 0.03249 1.74395 D52 -1.43757 0.00003 0.02288 0.00965 0.03253 -1.40504 D53 -0.39547 0.00001 0.02104 0.00965 0.03069 -0.36478 D54 2.73868 0.00001 0.02165 0.00908 0.03073 2.76942 D55 2.16397 0.00001 0.00401 0.00212 0.00613 2.17010 D56 -0.98879 0.00001 0.00349 0.00226 0.00575 -0.98305 D57 -2.07196 0.00001 0.00390 0.00210 0.00600 -2.06595 D58 1.05847 0.00001 0.00338 0.00224 0.00562 1.06409 D59 0.04128 0.00001 0.00360 0.00191 0.00551 0.04679 D60 -3.11148 0.00001 0.00308 0.00205 0.00512 -3.10636 D61 -1.03358 -0.00002 0.00340 -0.00100 0.00240 -1.03118 D62 2.13029 -0.00002 0.00337 -0.00155 0.00182 2.13211 D63 1.07203 -0.00001 0.00295 -0.00088 0.00207 1.07410 D64 -2.04729 -0.00001 0.00292 -0.00142 0.00149 -2.04579 D65 -3.12630 -0.00002 0.00351 -0.00098 0.00253 -3.12376 D66 0.03758 -0.00002 0.00348 -0.00152 0.00196 0.03953 D67 -0.01839 0.00000 -0.00022 -0.00032 -0.00053 -0.01893 D68 3.13007 0.00001 -0.00077 0.00021 -0.00056 3.12952 D69 3.06843 -0.00001 -0.00042 -0.00061 -0.00102 3.06740 D70 -0.06629 -0.00000 -0.00097 -0.00008 -0.00105 -0.06734 D71 0.00541 -0.00000 0.00048 -0.00044 0.00004 0.00545 D72 3.12638 -0.00000 0.00050 0.00006 0.00057 3.12695 D73 3.12830 -0.00000 0.00016 -0.00051 -0.00035 3.12795 D74 -0.03391 -0.00000 0.00019 -0.00001 0.00018 -0.03373 D75 -3.09242 0.00001 0.00013 0.00061 0.00075 -3.09167 D76 0.03029 -0.00000 -0.00003 0.00021 0.00019 0.03047 D77 0.04217 0.00001 0.00071 0.00008 0.00080 0.04297 D78 -3.11831 -0.00001 0.00055 -0.00032 0.00024 -3.11807 Item Value Threshold Converged? Maximum Force 0.000161 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.120028 0.010000 NO RMS Displacement 0.024001 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.759315 0.000000 3 N 6.758697 8.918074 0.000000 4 N 2.519924 5.885411 4.251219 0.000000 5 N 7.017276 8.767200 2.305861 4.798305 0.000000 6 N 5.838621 7.766665 4.125797 4.255001 2.384811 7 C 3.567819 1.409721 7.801206 4.606124 7.596983 8 C 2.822125 2.346132 7.165534 3.758309 7.408678 9 C 3.956123 7.175718 2.957417 1.491747 3.784799 10 C 8.154613 9.338448 4.734222 6.404098 2.430995 11 C 4.044843 4.981234 4.095348 2.518804 4.713259 12 C 6.855687 8.489644 3.532447 4.959571 1.336514 13 C 6.114587 8.298526 1.375752 3.725734 1.340758 14 C 1.749045 3.713803 6.056688 2.294328 6.381430 15 C 2.570914 4.691394 4.693589 1.401453 5.176522 16 C 4.788846 7.437825 2.450665 2.496636 2.399911 17 C 1.692593 6.014707 5.398573 1.328135 5.790012 18 C 4.708529 7.208779 3.665587 2.978275 2.703788 19 H 5.409184 0.969671 9.459686 6.545819 9.094574 20 H 7.744040 9.666984 1.014617 5.247554 2.382642 21 H 6.683723 9.260215 1.011096 4.174086 3.160744 22 H 3.259338 2.092448 8.216763 4.726639 7.875543 23 H 3.977044 2.093813 7.177449 4.460176 6.770097 24 H 2.931148 2.550439 8.031056 4.383067 8.395483 25 H 3.708097 2.548023 6.986652 4.105495 7.391271 26 H 4.181656 7.958182 3.492916 2.077220 4.386239 27 H 4.529083 7.383004 2.564306 2.083797 3.996694 28 H 8.136327 8.818939 5.427988 6.618913 3.175182 29 H 8.565748 10.044647 5.390422 6.911756 3.138456 30 H 8.926190 9.973113 4.666901 7.005915 2.516513 31 H 4.625897 5.478742 3.490702 2.835190 3.745793 32 H 4.611137 5.823353 3.770015 2.854865 4.913263 33 H 4.404220 4.234896 5.025680 3.414711 5.509585 34 H 2.472322 7.019040 5.630102 2.120414 6.012215 35 H 3.950283 6.787902 4.591535 2.745786 3.794375 6 7 8 9 10 6 N 0.000000 7 C 6.482309 0.000000 8 C 6.597295 1.539292 0.000000 9 C 3.793107 5.906526 5.114680 0.000000 10 C 2.430767 8.217208 8.468120 5.713072 0.000000 11 C 4.838977 4.029275 3.236060 2.992566 6.337688 12 C 1.349344 7.285609 7.336506 4.213272 1.500631 13 C 2.752051 7.095325 6.665317 2.555826 3.664894 14 C 5.560594 2.544199 1.500080 3.716099 7.617183 15 C 4.718716 3.514987 2.595045 2.551070 6.670388 16 C 2.408920 6.143411 5.688741 1.509076 4.205586 17 C 4.828025 4.712062 3.920359 2.466618 7.164563 18 C 1.330027 5.862145 5.728022 2.553602 3.638084 19 H 7.965853 1.954948 3.212107 7.801269 9.420768 20 H 4.580782 8.594077 8.023335 3.964343 4.664007 21 H 4.727198 8.124595 7.333391 2.781537 5.573341 22 H 6.463715 1.102655 2.175213 6.082298 8.345462 23 H 5.695031 1.101868 2.174229 5.583973 7.258221 24 H 7.535413 2.150824 1.095492 5.803721 9.495496 25 H 6.905026 2.151606 1.094102 5.294002 8.577155 26 H 4.294125 6.662360 5.822554 1.095496 6.266198 27 H 4.539955 6.227479 5.278657 1.093129 6.172186 28 H 2.707116 7.776517 8.209658 6.152079 1.095309 29 H 2.734731 8.872601 9.152614 6.194375 1.095894 30 H 3.344055 8.907932 9.089941 6.185486 1.090635 31 H 3.994760 4.469243 3.994241 2.939435 5.290554 32 H 5.448474 4.965547 3.965394 3.004383 6.831723 33 H 5.564146 3.518942 2.818209 4.066778 6.923288 34 H 4.995896 5.704521 4.968583 2.728657 7.358733 35 H 2.051762 5.394877 5.311776 2.787342 4.481366 11 12 13 14 15 11 C 0.000000 12 C 5.089838 0.000000 13 C 3.865764 2.298740 0.000000 14 C 2.575552 6.352998 5.519882 0.000000 15 C 1.497123 5.329912 4.234398 1.371574 0.000000 16 C 3.348171 2.705204 1.416078 4.414214 3.235826 17 C 3.687575 5.761036 4.782349 2.456884 2.294603 18 C 3.985712 2.271127 2.373069 4.526667 3.636153 19 H 5.654844 8.701162 8.751650 4.466017 5.397706 20 H 4.882689 3.715720 2.003072 6.982342 5.618786 21 H 4.372392 4.306330 2.064194 6.136466 4.793808 22 H 4.700343 7.426990 7.392106 2.801386 3.896219 23 H 3.620378 6.414354 6.406978 2.787601 3.363033 24 H 4.152540 8.332515 7.581956 2.144120 3.385310 25 H 2.900870 7.465089 6.646811 2.131943 2.771482 26 H 4.018088 4.782430 3.180593 4.353194 3.377195 27 H 2.752267 4.702503 2.678770 4.006906 2.735720 28 H 6.357611 2.140670 4.314864 7.518286 6.702615 29 H 7.166546 2.137734 4.288537 8.228511 7.333180 30 H 6.699908 2.145096 3.855661 8.266548 7.224683 31 H 1.094277 4.100818 3.085114 3.296542 2.151743 32 H 1.096231 5.540342 3.913573 3.274733 2.155368 33 H 1.090648 5.806694 4.807959 2.711262 2.133642 34 H 4.623331 5.961383 5.008873 3.527058 3.315994 35 H 4.205123 3.247042 3.381636 4.082737 3.478531 16 17 18 19 20 16 C 0.000000 17 C 3.426584 0.000000 18 C 1.395006 3.553835 0.000000 19 H 7.916450 6.652246 7.546844 0.000000 20 H 3.309088 6.399185 4.373963 10.170036 0.000000 21 H 2.735303 5.229368 4.062275 9.870745 1.692283 22 H 6.307653 4.549772 5.845442 2.357867 9.046768 23 H 5.574581 4.784842 5.228941 2.359786 7.902253 24 H 6.541737 4.297342 6.599403 3.451194 8.921488 25 H 5.856334 4.548696 6.076170 3.450080 7.782309 26 H 2.189523 2.519112 3.051896 8.596254 4.458183 27 H 2.154591 3.201351 3.420828 8.073973 3.559700 28 H 4.683967 7.350674 3.952897 8.804343 5.421089 29 H 4.702727 7.524662 3.985238 10.100690 5.331959 30 H 4.705931 7.883615 4.414252 10.079200 4.367240 31 H 2.779894 4.065330 3.343459 6.014518 4.191437 32 H 3.598927 4.070785 4.539481 6.562340 4.539505 33 H 4.355482 4.428026 4.837432 4.913376 5.724073 34 H 3.655443 1.081749 3.734216 7.622389 6.615191 35 H 2.161435 2.929641 1.091437 7.115004 5.376690 21 22 23 24 25 21 H 0.000000 22 H 8.504386 0.000000 23 H 7.615342 1.777460 0.000000 24 H 8.103574 2.504646 3.065431 0.000000 25 H 7.185269 3.066371 2.509664 1.751912 0.000000 26 H 3.064757 6.713649 6.437335 6.382532 6.102410 27 H 2.253275 6.567059 5.916704 5.955225 5.246419 28 H 6.307881 7.902774 6.768391 9.252185 8.325549 29 H 6.127653 8.883392 7.954450 10.142164 9.358920 30 H 5.555905 9.136610 7.924007 10.139288 9.085133 31 H 3.988852 5.078212 3.816309 4.999158 3.737775 32 H 3.886498 5.655503 4.654375 4.734144 3.502023 33 H 5.364346 4.381761 3.128850 3.756906 2.202593 34 H 5.348244 5.429763 5.771176 5.270019 5.623025 35 H 4.856833 5.201349 4.897064 6.087384 5.841408 26 27 28 29 30 26 H 0.000000 27 H 1.763322 0.000000 28 H 6.802368 6.635563 0.000000 29 H 6.592344 6.762826 1.758513 0.000000 30 H 6.762227 6.481980 1.788534 1.785269 0.000000 31 H 4.033738 2.822658 5.312925 6.161180 5.623612 32 H 3.943124 2.379015 6.984360 7.667298 7.071431 33 H 5.076405 3.818706 6.795752 7.806971 7.266841 34 H 2.337767 3.562126 7.650255 7.579916 8.099261 35 H 3.123317 3.801195 4.656272 4.707667 5.357008 31 32 33 34 35 31 H 0.000000 32 H 1.771715 0.000000 33 H 1.769133 1.765995 0.000000 34 H 4.896832 4.906343 5.441880 0.000000 35 H 3.781405 4.861019 4.992370 3.063940 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.738679 -1.280625 -1.312029 2 8 0 4.740092 2.565805 0.650217 3 7 0 -3.226780 -1.253314 1.864846 4 7 0 0.525239 -1.468578 -0.122334 5 7 0 -3.787479 0.534183 0.520426 6 7 0 -2.589307 1.102583 -1.461651 7 6 0 3.670505 1.893266 0.024926 8 6 0 3.619246 0.505075 0.688038 9 6 0 -0.882602 -1.866448 0.169201 10 6 0 -4.486921 2.462375 -0.784410 11 6 0 0.676496 -0.015523 1.929525 12 6 0 -3.567749 1.298901 -0.553443 13 6 0 -2.968919 -0.504811 0.739704 14 6 0 2.519429 -0.371266 0.165860 15 6 0 1.264240 -0.584906 0.675835 16 6 0 -1.868694 -0.759908 -0.114526 17 6 0 1.172598 -1.911759 -1.193995 18 6 0 -1.765964 0.086739 -1.218464 19 1 0 4.822003 3.453997 0.269865 20 1 0 -4.091423 -0.990389 2.326051 21 1 0 -3.078778 -2.252975 1.831837 22 1 0 3.826135 1.781677 -1.060972 23 1 0 2.708118 2.409938 0.169756 24 1 0 4.592303 0.021705 0.547984 25 1 0 3.497174 0.641969 1.766656 26 1 0 -1.063773 -2.773370 -0.417980 27 1 0 -0.911338 -2.150158 1.224480 28 1 0 -3.908860 3.389363 -0.863408 29 1 0 -5.014085 2.336851 -1.736946 30 1 0 -5.213363 2.547602 0.024604 31 1 0 -0.239083 0.546067 1.720306 32 1 0 0.432459 -0.802807 2.652264 33 1 0 1.388753 0.660879 2.403535 34 1 0 0.733959 -2.601541 -1.902498 35 1 0 -0.961484 -0.049771 -1.943318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6023753 0.1986955 0.1810440 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.4615644775 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70559995 A.U. after 11 cycles Convg = 0.9297D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000249569 RMS 0.000038145 Step number 29 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.83D+00 RLast= 8.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00074 0.00260 0.00551 0.00917 Eigenvalues --- 0.01146 0.01182 0.01355 0.01464 0.01499 Eigenvalues --- 0.01700 0.01847 0.01894 0.02034 0.02070 Eigenvalues --- 0.02228 0.02264 0.02340 0.02658 0.03089 Eigenvalues --- 0.03504 0.04096 0.04701 0.05461 0.05562 Eigenvalues --- 0.05701 0.06025 0.06598 0.07294 0.07462 Eigenvalues --- 0.07524 0.07730 0.09646 0.10257 0.11131 Eigenvalues --- 0.13036 0.13349 0.13700 0.15627 0.15852 Eigenvalues --- 0.15974 0.16002 0.16014 0.16045 0.16078 Eigenvalues --- 0.16111 0.16314 0.16349 0.16875 0.20533 Eigenvalues --- 0.22062 0.22448 0.22652 0.22884 0.23470 Eigenvalues --- 0.24306 0.24923 0.25062 0.25249 0.25380 Eigenvalues --- 0.25737 0.27195 0.27350 0.28703 0.32076 Eigenvalues --- 0.33289 0.33971 0.34032 0.34257 0.34440 Eigenvalues --- 0.34505 0.34528 0.34587 0.34674 0.34702 Eigenvalues --- 0.34707 0.34733 0.34796 0.34906 0.35125 Eigenvalues --- 0.35776 0.36157 0.38784 0.40977 0.42133 Eigenvalues --- 0.42737 0.44058 0.44704 0.47220 0.50595 Eigenvalues --- 0.51313 0.51742 0.52717 0.53002 0.55182 Eigenvalues --- 0.61188 0.62397 0.63412 0.686481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.068 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15083 0.56317 -0.60096 0.06886 -0.34889 DIIS coeff's: 0.27215 0.01738 -0.12055 -0.06460 0.11528 DIIS coeff's: -0.08870 -0.03868 0.07470 Cosine: 0.713 > 0.500 Length: 1.680 GDIIS step was calculated using 13 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.02550562 RMS(Int)= 0.00020136 Iteration 2 RMS(Cart)= 0.00034653 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30522 0.00025 -0.00080 0.00049 -0.00031 3.30491 R2 3.19854 0.00004 -0.00006 0.00008 0.00002 3.19856 R3 2.66399 -0.00010 0.00035 -0.00008 0.00027 2.66426 R4 1.83241 0.00001 0.00001 -0.00001 0.00001 1.83242 R5 2.59979 -0.00003 0.00038 0.00023 0.00061 2.60041 R6 1.91735 0.00001 0.00012 0.00002 0.00013 1.91748 R7 1.91069 0.00002 0.00009 0.00004 0.00013 1.91083 R8 2.81899 0.00004 0.00077 0.00051 0.00127 2.82027 R9 2.64836 0.00021 -0.00039 0.00025 -0.00014 2.64823 R10 2.50981 -0.00006 0.00021 -0.00010 0.00012 2.50993 R11 2.52565 0.00000 -0.00014 0.00000 -0.00013 2.52551 R12 2.53367 0.00004 0.00011 0.00007 0.00019 2.53385 R13 2.54989 0.00002 0.00018 0.00006 0.00024 2.55013 R14 2.51339 -0.00002 -0.00019 -0.00012 -0.00031 2.51308 R15 2.90884 0.00005 -0.00016 0.00008 -0.00008 2.90876 R16 2.08372 0.00001 -0.00010 -0.00003 -0.00012 2.08359 R17 2.08223 0.00000 0.00000 0.00004 0.00004 2.08227 R18 2.83474 -0.00002 0.00027 -0.00005 0.00022 2.83496 R19 2.07018 -0.00002 -0.00009 0.00002 -0.00006 2.07012 R20 2.06755 0.00006 -0.00002 0.00002 0.00001 2.06756 R21 2.85174 -0.00003 0.00012 -0.00005 0.00007 2.85181 R22 2.07019 -0.00001 -0.00021 -0.00012 -0.00033 2.06986 R23 2.06571 -0.00001 -0.00029 -0.00022 -0.00051 2.06520 R24 2.83578 -0.00001 0.00003 -0.00005 -0.00002 2.83576 R25 2.06983 -0.00001 -0.00003 -0.00004 -0.00007 2.06977 R26 2.07094 -0.00000 0.00007 0.00003 0.00010 2.07104 R27 2.06100 -0.00000 0.00001 0.00000 0.00001 2.06101 R28 2.82915 -0.00000 0.00004 0.00002 0.00006 2.82921 R29 2.06788 0.00000 -0.00004 -0.00002 -0.00006 2.06783 R30 2.07158 -0.00003 0.00001 -0.00006 -0.00005 2.07152 R31 2.06103 0.00003 -0.00005 0.00006 0.00001 2.06104 R32 2.67600 -0.00003 -0.00001 -0.00011 -0.00012 2.67588 R33 2.59190 -0.00015 0.00026 -0.00029 -0.00004 2.59186 R34 2.63618 0.00002 0.00017 0.00010 0.00027 2.63645 R35 2.04421 -0.00002 0.00006 -0.00004 0.00003 2.04424 R36 2.06252 -0.00004 0.00025 -0.00003 0.00022 2.06273 A1 1.58976 -0.00004 0.00015 -0.00010 0.00005 1.58981 A2 1.90402 0.00002 -0.00006 -0.00006 -0.00012 1.90391 A3 1.97197 0.00002 -0.00088 -0.00029 -0.00114 1.97083 A4 2.07576 -0.00002 -0.00053 -0.00033 -0.00083 2.07493 A5 1.97772 0.00001 -0.00076 -0.00035 -0.00107 1.97665 A6 2.15858 -0.00004 0.00013 -0.00000 0.00013 2.15871 A7 2.12786 0.00007 -0.00014 0.00006 -0.00008 2.12778 A8 1.99646 -0.00003 0.00002 -0.00007 -0.00005 1.99642 A9 2.06511 0.00001 0.00011 0.00011 0.00022 2.06533 A10 2.02299 0.00001 -0.00033 -0.00006 -0.00039 2.02260 A11 1.83841 0.00004 -0.00014 0.00008 -0.00006 1.83835 A12 1.95844 -0.00001 0.00018 -0.00015 0.00002 1.95846 A13 1.96132 -0.00001 -0.00036 0.00011 -0.00025 1.96108 A14 1.91524 -0.00002 0.00024 -0.00003 0.00021 1.91545 A15 1.91470 -0.00002 -0.00001 -0.00001 -0.00001 1.91469 A16 1.87567 0.00001 0.00010 -0.00001 0.00009 1.87576 A17 1.98374 -0.00001 0.00003 -0.00021 -0.00018 1.98356 A18 1.88943 0.00000 0.00019 0.00021 0.00040 1.88983 A19 1.89185 -0.00003 0.00004 -0.00033 -0.00029 1.89157 A20 1.92726 -0.00001 -0.00013 0.00021 0.00008 1.92734 A21 1.91184 0.00003 -0.00007 -0.00003 -0.00009 1.91174 A22 1.85495 0.00001 -0.00006 0.00015 0.00009 1.85504 A23 1.96532 -0.00005 -0.00042 -0.00058 -0.00100 1.96432 A24 1.84640 0.00003 -0.00020 -0.00004 -0.00024 1.84616 A25 1.85740 -0.00001 -0.00073 -0.00018 -0.00090 1.85650 A26 1.98035 -0.00002 -0.00012 -0.00004 -0.00016 1.98019 A27 1.93332 0.00006 0.00097 0.00067 0.00163 1.93495 A28 1.87363 -0.00001 0.00045 0.00016 0.00061 1.87424 A29 1.92198 -0.00001 0.00013 0.00003 0.00016 1.92214 A30 1.91731 -0.00001 -0.00008 -0.00007 -0.00015 1.91715 A31 1.93307 0.00000 0.00001 0.00001 0.00002 1.93309 A32 1.86306 0.00001 -0.00012 0.00000 -0.00012 1.86294 A33 1.91653 0.00001 0.00027 0.00019 0.00046 1.91699 A34 1.91059 -0.00000 -0.00021 -0.00016 -0.00037 1.91022 A35 1.94287 0.00002 -0.00006 0.00003 -0.00003 1.94284 A36 1.94588 0.00001 0.00003 0.00012 0.00016 1.94604 A37 1.92137 -0.00004 0.00009 -0.00012 -0.00003 1.92134 A38 1.88427 -0.00000 -0.00030 -0.00000 -0.00031 1.88396 A39 1.88728 0.00001 -0.00010 0.00003 -0.00007 1.88721 A40 1.87994 -0.00000 0.00034 -0.00007 0.00028 1.88022 A41 2.18557 -0.00001 0.00014 -0.00004 0.00010 2.18567 A42 2.05622 0.00001 -0.00010 -0.00001 -0.00011 2.05611 A43 2.04133 0.00000 -0.00005 0.00005 0.00000 2.04134 A44 2.02744 -0.00002 -0.00050 -0.00015 -0.00065 2.02679 A45 2.14238 0.00003 0.00070 0.00024 0.00093 2.14331 A46 2.11214 -0.00001 -0.00020 -0.00010 -0.00031 2.11183 A47 2.10129 -0.00004 0.00014 -0.00029 -0.00015 2.10115 A48 1.92613 -0.00001 0.00006 -0.00004 0.00002 1.92616 A49 2.25561 0.00005 -0.00020 0.00032 0.00012 2.25572 A50 2.10565 0.00006 -0.00020 0.00008 -0.00013 2.10552 A51 1.94875 0.00003 -0.00005 0.00010 0.00005 1.94880 A52 2.22861 -0.00009 0.00026 -0.00018 0.00008 2.22869 A53 2.12512 0.00010 0.00203 0.00125 0.00328 2.12840 A54 2.14800 -0.00012 -0.00198 -0.00127 -0.00325 2.14476 A55 2.01004 0.00001 -0.00005 0.00001 -0.00004 2.01000 A56 1.96366 0.00005 -0.00019 0.00011 -0.00008 1.96357 A57 2.17399 -0.00002 0.00014 -0.00003 0.00011 2.17411 A58 2.14553 -0.00004 0.00004 -0.00008 -0.00003 2.14550 A59 2.16839 0.00000 0.00027 0.00009 0.00037 2.16875 A60 2.01571 0.00001 0.00008 0.00006 0.00015 2.01586 A61 2.09894 -0.00001 -0.00036 -0.00016 -0.00051 2.09842 D1 -3.12963 0.00001 0.00003 0.00018 0.00020 -3.12943 D2 -0.00518 0.00001 -0.00054 0.00026 -0.00028 -0.00546 D3 0.00361 -0.00002 0.00051 -0.00008 0.00043 0.00404 D4 -3.13576 -0.00000 0.00054 0.00011 0.00066 -3.13510 D5 3.14116 0.00000 -0.00599 -0.00200 -0.00799 3.13317 D6 1.05809 0.00000 -0.00629 -0.00193 -0.00822 1.04988 D7 -1.05805 -0.00000 -0.00628 -0.00189 -0.00817 -1.06622 D8 0.13342 0.00002 0.00091 0.00012 0.00105 0.13447 D9 -3.06094 0.00001 0.00087 -0.00033 0.00055 -3.06039 D10 2.51627 0.00003 -0.00189 -0.00122 -0.00312 2.51315 D11 -0.67809 0.00002 -0.00193 -0.00167 -0.00362 -0.68171 D12 1.27513 0.00002 -0.00285 -0.00109 -0.00394 1.27119 D13 -2.83561 -0.00001 -0.00341 -0.00154 -0.00494 -2.84056 D14 -0.84625 -0.00002 -0.00331 -0.00145 -0.00476 -0.85101 D15 -1.83979 0.00003 -0.00366 -0.00019 -0.00385 -1.84365 D16 0.33264 0.00000 -0.00421 -0.00064 -0.00485 0.32779 D17 2.32200 -0.00000 -0.00412 -0.00055 -0.00467 2.31734 D18 0.04040 0.00002 -0.00096 0.00079 -0.00016 0.04024 D19 -3.11967 0.00001 -0.00081 0.00115 0.00034 -3.11932 D20 -3.12604 0.00001 -0.00021 -0.00004 -0.00025 -3.12629 D21 -0.00293 -0.00000 -0.00006 0.00032 0.00026 -0.00267 D22 3.11609 0.00000 0.00038 -0.00094 -0.00056 3.11553 D23 -0.02769 -0.00001 0.00035 -0.00113 -0.00078 -0.02847 D24 -0.00114 0.00001 -0.00037 -0.00012 -0.00048 -0.00162 D25 3.13827 -0.00000 -0.00040 -0.00031 -0.00070 3.13757 D26 0.01740 -0.00000 0.00020 -0.00017 0.00002 0.01743 D27 -3.13679 -0.00000 -0.00041 -0.00008 -0.00049 -3.13728 D28 3.12995 -0.00000 0.00042 -0.00025 0.00017 3.13011 D29 0.04013 0.00000 0.00043 0.00018 0.00061 0.04075 D30 -0.04155 0.00000 -0.00044 0.00009 -0.00035 -0.04190 D31 3.11255 0.00000 0.00016 -0.00000 0.00016 3.11271 D32 0.00828 0.00000 0.00005 -0.00002 0.00003 0.00831 D33 -3.11470 -0.00000 0.00008 0.00014 0.00022 -3.11449 D34 3.12831 0.00001 -0.00060 -0.00177 -0.00236 3.12595 D35 -1.00684 -0.00000 -0.00060 -0.00148 -0.00208 -1.00893 D36 0.99829 -0.00000 -0.00056 -0.00136 -0.00192 0.99637 D37 -1.04332 0.00001 -0.00034 -0.00192 -0.00226 -1.04558 D38 1.10471 0.00000 -0.00035 -0.00163 -0.00198 1.10273 D39 3.10984 0.00000 -0.00030 -0.00151 -0.00181 3.10802 D40 1.01362 0.00001 -0.00008 -0.00195 -0.00203 1.01158 D41 -3.12154 -0.00001 -0.00009 -0.00166 -0.00175 -3.12329 D42 -1.11641 -0.00000 -0.00005 -0.00154 -0.00159 -1.11799 D43 1.44089 -0.00000 0.00554 -0.00152 0.00402 1.44491 D44 -1.67995 -0.00001 0.00621 -0.00161 0.00460 -1.67535 D45 -0.68628 0.00000 0.00537 -0.00181 0.00356 -0.68271 D46 2.47607 -0.00000 0.00604 -0.00190 0.00414 2.48021 D47 -2.72338 -0.00002 0.00557 -0.00210 0.00346 -2.71991 D48 0.43896 -0.00003 0.00624 -0.00219 0.00404 0.44301 D49 -2.44242 0.00002 0.02105 0.01216 0.03321 -2.40921 D50 0.69177 0.00001 0.02166 0.01132 0.03298 0.72475 D51 1.74395 0.00003 0.02172 0.01268 0.03440 1.77835 D52 -1.40504 0.00002 0.02233 0.01184 0.03417 -1.37087 D53 -0.36478 0.00002 0.02051 0.01201 0.03252 -0.33226 D54 2.76942 0.00001 0.02112 0.01117 0.03229 2.80171 D55 2.17010 0.00002 0.00412 0.00286 0.00698 2.17707 D56 -0.98305 0.00002 0.00356 0.00295 0.00651 -0.97654 D57 -2.06595 0.00002 0.00400 0.00284 0.00683 -2.05912 D58 1.06409 0.00001 0.00344 0.00292 0.00637 1.07046 D59 0.04679 0.00001 0.00369 0.00260 0.00628 0.05307 D60 -3.10636 0.00001 0.00313 0.00268 0.00582 -3.10054 D61 -1.03118 -0.00004 0.00255 -0.00212 0.00042 -1.03076 D62 2.13211 -0.00003 0.00238 -0.00255 -0.00017 2.13194 D63 1.07410 -0.00002 0.00214 -0.00202 0.00012 1.07422 D64 -2.04579 -0.00001 0.00197 -0.00245 -0.00048 -2.04627 D65 -3.12376 -0.00005 0.00265 -0.00210 0.00055 -3.12322 D66 0.03953 -0.00004 0.00248 -0.00253 -0.00005 0.03948 D67 -0.01893 -0.00000 -0.00014 -0.00042 -0.00056 -0.01949 D68 3.12952 0.00001 -0.00070 0.00036 -0.00033 3.12918 D69 3.06740 -0.00001 -0.00019 -0.00090 -0.00109 3.06632 D70 -0.06734 0.00000 -0.00074 -0.00012 -0.00086 -0.06820 D71 0.00545 -0.00001 0.00043 -0.00036 0.00007 0.00552 D72 3.12695 -0.00002 0.00058 0.00003 0.00062 3.12757 D73 3.12795 -0.00001 -0.00018 -0.00028 -0.00047 3.12749 D74 -0.03373 -0.00001 -0.00003 0.00011 0.00008 -0.03365 D75 -3.09167 0.00001 -0.00007 0.00082 0.00075 -3.09092 D76 0.03047 0.00001 -0.00010 0.00066 0.00056 0.03104 D77 0.04297 -0.00000 0.00051 0.00004 0.00055 0.04352 D78 -3.11807 0.00000 0.00049 -0.00012 0.00036 -3.11771 Item Value Threshold Converged? Maximum Force 0.000250 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.125872 0.010000 NO RMS Displacement 0.025535 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.761614 0.000000 3 N 6.744211 8.859591 0.000000 4 N 2.519916 5.884366 4.239559 0.000000 5 N 7.004663 8.725310 2.305754 4.789650 0.000000 6 N 5.842028 7.780815 4.126484 4.258108 2.384923 7 C 3.569839 1.409865 7.749465 4.604909 7.559039 8 C 2.821960 2.346161 7.120618 3.758408 7.378923 9 C 3.956751 7.174313 2.962744 1.492421 3.786260 10 C 8.145130 9.314440 4.733917 6.399297 2.430846 11 C 4.044747 4.977174 4.039151 2.518677 4.682728 12 C 6.848659 8.470845 3.532532 4.955603 1.336444 13 C 6.104580 8.261506 1.376076 3.717403 1.340856 14 C 1.748880 3.713876 6.022761 2.294294 6.358633 15 C 2.570774 4.689553 4.658459 1.401380 5.154945 16 C 4.789054 7.432044 2.451515 2.496390 2.399730 17 C 1.692606 6.015474 5.397968 1.328196 5.786401 18 C 4.717630 7.231108 3.666311 2.985598 2.703461 19 H 5.410087 0.969674 9.402121 6.545035 9.052820 20 H 7.727033 9.595917 1.014688 5.234911 2.381271 21 H 6.681137 9.213896 1.011165 4.169587 3.159822 22 H 3.263384 2.092539 8.173980 4.726724 7.841407 23 H 3.978396 2.093788 7.119364 4.457148 6.727230 24 H 2.929849 2.551737 7.991530 4.383631 8.368472 25 H 3.707311 2.546858 6.934677 4.105905 7.360404 26 H 4.181643 7.957043 3.521906 2.077490 4.396646 27 H 4.528262 7.382392 2.562422 2.083507 3.998991 28 H 8.116887 8.795176 5.430648 6.611239 3.177316 29 H 8.572675 10.044459 5.387200 6.914535 3.135921 30 H 8.909439 9.923819 4.666375 6.996488 2.516507 31 H 4.625541 5.473972 3.429029 2.834854 3.710482 32 H 4.611405 5.819631 3.714475 2.854894 4.887521 33 H 4.404124 4.229869 4.962215 3.414595 5.473162 34 H 2.472415 7.020303 5.645133 2.120464 6.017749 35 H 3.973737 6.842812 4.592242 2.762317 3.794179 6 7 8 9 10 6 N 0.000000 7 C 6.495237 0.000000 8 C 6.611046 1.539251 0.000000 9 C 3.791676 5.905066 5.115474 0.000000 10 C 2.430866 8.195206 8.453508 5.712991 0.000000 11 C 4.853339 4.025389 3.236366 2.992870 6.328108 12 C 1.349471 7.268091 7.325025 4.213212 1.500619 13 C 2.752465 7.061680 6.637782 2.558133 3.664964 14 C 5.570881 2.544117 1.500198 3.716758 7.605780 15 C 4.729040 3.512998 2.595207 2.551693 6.661535 16 C 2.409138 6.138139 5.686436 1.509112 4.205512 17 C 4.827306 4.712557 3.920396 2.467215 7.159770 18 C 1.329864 5.883586 5.749258 2.551512 3.637837 19 H 7.981598 1.955002 3.212074 7.800452 9.396661 20 H 4.580044 8.532106 7.970277 3.969444 4.662004 21 H 4.727524 8.085259 7.298647 2.789284 5.572073 22 H 6.473068 1.102590 2.175280 6.081994 8.322288 23 H 5.709663 1.101890 2.174201 5.580216 7.234557 24 H 7.546613 2.151063 1.095458 5.805329 9.480710 25 H 6.923292 2.151359 1.094105 5.295387 8.565665 26 H 4.282558 6.660683 5.823423 1.095321 6.265569 27 H 4.544295 6.226838 5.280044 1.092859 6.176715 28 H 2.704843 7.752339 8.195223 6.151757 1.095273 29 H 2.737222 8.873875 9.155918 6.193993 1.095945 30 H 3.344097 8.864004 9.056921 6.185964 1.090640 31 H 4.010988 4.464723 3.994431 2.939280 5.280618 32 H 5.460279 4.962133 3.965986 3.004660 6.825015 33 H 5.581057 3.514308 2.818541 4.067109 6.910581 34 H 4.990157 5.705480 4.968630 2.729036 7.357176 35 H 2.051804 5.448813 5.360287 2.783273 4.481491 11 12 13 14 15 11 C 0.000000 12 C 5.080944 0.000000 13 C 3.832264 2.298914 0.000000 14 C 2.575615 6.343838 5.498391 0.000000 15 C 1.497154 5.322272 4.212085 1.371555 0.000000 16 C 3.343754 2.705137 1.416014 4.412559 3.233565 17 C 3.687529 5.757683 4.780945 2.456837 2.294556 18 C 4.006132 2.270820 2.373107 4.544246 3.653450 19 H 5.652648 8.682827 8.715463 4.466016 5.396674 20 H 4.820762 3.714308 2.002684 6.943370 5.580030 21 H 4.321022 4.305710 2.064054 6.112275 4.765900 22 H 4.697266 7.409130 7.363376 2.802390 3.895284 23 H 3.613686 6.394765 6.368412 2.786569 3.359143 24 H 4.154455 8.321263 7.557778 2.144256 3.386278 25 H 2.902696 7.456094 6.616929 2.131980 2.772292 26 H 4.019167 4.781952 3.195409 4.353748 3.377932 27 H 2.755409 4.706372 2.678936 4.007551 2.737065 28 H 6.359145 2.140745 4.316826 7.504868 6.695752 29 H 7.163691 2.137650 4.286706 8.232362 7.334754 30 H 6.673784 2.145100 3.855718 8.241825 7.203943 31 H 1.094247 4.091020 3.046002 3.296501 2.151728 32 H 1.096203 5.533765 3.883457 3.275010 2.155485 33 H 1.090654 5.795497 4.770672 2.711338 2.133653 34 H 4.623262 5.961056 5.017329 3.527028 3.315950 35 H 4.245952 3.247011 3.381590 4.123921 3.516391 16 17 18 19 20 16 C 0.000000 17 C 3.428015 0.000000 18 C 1.395150 3.556170 0.000000 19 H 7.911667 6.652429 7.570509 0.000000 20 H 3.309190 6.398182 4.373523 10.099233 0.000000 21 H 2.736703 5.239230 4.063203 9.825725 1.691805 22 H 6.303598 4.551956 5.864051 2.355057 8.995034 23 H 5.566999 4.784144 5.251739 2.362461 7.833067 24 H 6.540131 4.297057 6.617807 3.450391 8.874281 25 H 5.854809 4.548536 6.100872 3.450908 7.720750 26 H 2.189309 2.518682 3.036254 8.594869 4.487872 27 H 2.155585 3.199844 3.424177 8.074575 3.558480 28 H 4.684200 7.336492 3.951272 8.779349 5.422858 29 H 4.702575 7.530786 3.986615 10.102418 5.325920 30 H 4.705681 7.876740 4.413853 10.028562 4.365293 31 H 2.774502 4.065062 3.365647 6.011772 4.123741 32 H 3.594477 4.070948 4.555256 6.560399 4.479372 33 H 4.350819 4.427991 4.860568 4.910742 5.650796 34 H 3.658501 1.081764 3.728513 7.622913 6.631674 35 H 2.161347 2.935507 1.091552 7.171631 5.376377 21 22 23 24 25 21 H 0.000000 22 H 8.475546 0.000000 23 H 7.569382 1.777484 0.000000 24 H 8.074697 2.504318 3.065611 0.000000 25 H 7.141109 3.066217 2.509997 1.751945 0.000000 26 H 3.102027 6.712888 6.433078 6.384458 6.104062 27 H 2.243997 6.567356 5.914062 5.957409 5.248599 28 H 6.309440 7.871414 6.745066 9.235482 8.319760 29 H 6.122986 8.885754 7.954508 10.145364 9.362759 30 H 5.554811 9.094362 7.876220 10.107607 9.052861 31 H 3.934197 5.073862 3.809081 5.000375 3.740303 32 H 3.829853 5.653313 4.647821 4.737133 3.503190 33 H 5.306811 4.377839 3.121383 3.759117 2.205071 34 H 5.374759 5.432601 5.771039 5.269539 5.622754 35 H 4.857948 5.251101 4.954919 6.129983 5.893019 26 27 28 29 30 26 H 0.000000 27 H 1.763360 0.000000 28 H 6.796904 6.645735 0.000000 29 H 6.589437 6.762867 1.758448 0.000000 30 H 6.768228 6.485717 1.788796 1.785084 0.000000 31 H 4.033436 2.826687 5.317012 6.157096 5.595790 32 H 3.945539 2.381740 6.991120 7.662255 7.050790 33 H 5.077529 3.821779 6.795933 7.803704 7.232987 34 H 2.336477 3.559603 7.635737 7.587648 8.100505 35 H 3.095008 3.804154 4.654111 4.710433 5.356889 31 32 33 34 35 31 H 0.000000 32 H 1.771471 0.000000 33 H 1.769071 1.766156 0.000000 34 H 4.896600 4.906368 5.441834 0.000000 35 H 3.823037 4.892095 5.039973 3.048606 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.739829 -1.286369 -1.304558 2 8 0 4.718940 2.586039 0.634656 3 7 0 -3.187414 -1.202202 1.911818 4 7 0 0.526372 -1.474294 -0.114907 5 7 0 -3.765287 0.551777 0.531194 6 7 0 -2.607984 1.057799 -1.491787 7 6 0 3.653843 1.903261 0.012478 8 6 0 3.612013 0.517966 0.682181 9 6 0 -0.880860 -1.875456 0.178501 10 6 0 -4.481743 2.448271 -0.810079 11 6 0 0.670186 -0.004927 1.925684 12 6 0 -3.564669 1.285485 -0.567673 13 6 0 -2.948818 -0.486753 0.760823 14 6 0 2.516021 -0.367034 0.166263 15 6 0 1.261360 -0.581809 0.677008 16 6 0 -1.869219 -0.772099 -0.109889 17 6 0 1.176332 -1.923188 -1.182686 18 6 0 -1.786016 0.043456 -1.238778 19 1 0 4.799392 3.470324 0.244996 20 1 0 -4.040794 -0.920093 2.382720 21 1 0 -3.049408 -2.203855 1.901771 22 1 0 3.810132 1.787788 -1.072853 23 1 0 2.688054 2.414197 0.155155 24 1 0 4.587473 0.039347 0.542791 25 1 0 3.490966 0.659524 1.760315 26 1 0 -1.059411 -2.784476 -0.405904 27 1 0 -0.907459 -2.155642 1.234498 28 1 0 -3.899818 3.367843 -0.934074 29 1 0 -5.035630 2.296962 -1.743572 30 1 0 -5.185493 2.564091 0.015038 31 1 0 -0.247447 0.551252 1.711227 32 1 0 0.428362 -0.787353 2.654375 33 1 0 1.379251 0.678174 2.394862 34 1 0 0.741097 -2.620513 -1.885907 35 1 0 -0.998442 -0.118573 -1.976991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5993926 0.1993095 0.1818951 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.9461216960 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70560973 A.U. after 12 cycles Convg = 0.3746D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000284549 RMS 0.000050148 Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.44D+00 RLast= 8.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00050 0.00260 0.00554 0.00817 Eigenvalues --- 0.01098 0.01182 0.01361 0.01457 0.01486 Eigenvalues --- 0.01707 0.01831 0.01979 0.02036 0.02080 Eigenvalues --- 0.02229 0.02263 0.02348 0.02670 0.03091 Eigenvalues --- 0.03519 0.04106 0.04698 0.05461 0.05639 Eigenvalues --- 0.05706 0.06061 0.06627 0.07287 0.07483 Eigenvalues --- 0.07523 0.07734 0.09612 0.10252 0.11085 Eigenvalues --- 0.13092 0.13278 0.13711 0.15590 0.15861 Eigenvalues --- 0.15986 0.16002 0.16013 0.16047 0.16097 Eigenvalues --- 0.16116 0.16344 0.16387 0.16885 0.19164 Eigenvalues --- 0.21988 0.22315 0.22633 0.22911 0.23388 Eigenvalues --- 0.24306 0.24922 0.25063 0.25220 0.25320 Eigenvalues --- 0.25711 0.27100 0.27461 0.28865 0.32161 Eigenvalues --- 0.33295 0.33966 0.34103 0.34257 0.34435 Eigenvalues --- 0.34515 0.34524 0.34568 0.34675 0.34695 Eigenvalues --- 0.34707 0.34731 0.34797 0.34921 0.35125 Eigenvalues --- 0.35779 0.36561 0.39115 0.40978 0.42143 Eigenvalues --- 0.42993 0.44062 0.44667 0.47443 0.50576 Eigenvalues --- 0.51324 0.51763 0.52713 0.53001 0.55223 Eigenvalues --- 0.61182 0.62367 0.66414 0.717401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.469 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 4.34457 -7.14014 4.21387 0.08924 -0.22923 DIIS coeff's: -0.52230 0.22140 0.25488 -0.21481 -0.10061 DIIS coeff's: 0.09031 -0.00719 Cosine: 0.850 > 0.500 Length: 1.791 GDIIS step was calculated using 12 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01348021 RMS(Int)= 0.00005978 Iteration 2 RMS(Cart)= 0.00010006 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30491 0.00028 0.00059 0.00025 0.00083 3.30574 R2 3.19856 0.00006 0.00007 -0.00004 0.00003 3.19859 R3 2.66426 -0.00015 -0.00007 -0.00007 -0.00014 2.66412 R4 1.83242 0.00001 0.00001 -0.00001 -0.00000 1.83241 R5 2.60041 -0.00008 0.00033 -0.00011 0.00022 2.60063 R6 1.91748 -0.00002 0.00010 -0.00004 0.00005 1.91754 R7 1.91083 -0.00000 0.00011 -0.00003 0.00008 1.91091 R8 2.82027 0.00009 0.00054 0.00040 0.00094 2.82121 R9 2.64823 0.00026 0.00026 0.00022 0.00048 2.64871 R10 2.50993 -0.00011 -0.00018 0.00000 -0.00017 2.50975 R11 2.52551 0.00001 0.00000 0.00001 0.00001 2.52552 R12 2.53385 0.00007 0.00003 0.00013 0.00016 2.53401 R13 2.55013 0.00002 0.00009 0.00002 0.00011 2.55024 R14 2.51308 -0.00004 -0.00013 -0.00009 -0.00022 2.51286 R15 2.90876 0.00006 0.00015 -0.00004 0.00011 2.90887 R16 2.08359 0.00002 0.00006 -0.00003 0.00003 2.08362 R17 2.08227 0.00000 0.00000 -0.00003 -0.00003 2.08224 R18 2.83496 -0.00006 -0.00004 -0.00007 -0.00011 2.83485 R19 2.07012 -0.00002 -0.00004 0.00002 -0.00002 2.07009 R20 2.06756 0.00008 0.00003 0.00000 0.00003 2.06759 R21 2.85181 -0.00008 -0.00011 -0.00001 -0.00013 2.85168 R22 2.06986 -0.00000 -0.00013 -0.00003 -0.00016 2.06969 R23 2.06520 0.00001 -0.00011 -0.00022 -0.00033 2.06487 R24 2.83576 -0.00003 -0.00004 -0.00003 -0.00006 2.83570 R25 2.06977 -0.00001 -0.00003 -0.00003 -0.00006 2.06971 R26 2.07104 -0.00001 0.00002 0.00002 0.00004 2.07107 R27 2.06101 -0.00000 -0.00001 0.00000 -0.00001 2.06100 R28 2.82921 -0.00001 0.00010 -0.00007 0.00003 2.82925 R29 2.06783 -0.00002 -0.00007 -0.00001 -0.00008 2.06775 R30 2.07152 -0.00003 -0.00005 -0.00010 -0.00015 2.07137 R31 2.06104 0.00003 -0.00006 0.00007 0.00001 2.06105 R32 2.67588 -0.00005 -0.00006 -0.00009 -0.00015 2.67573 R33 2.59186 -0.00015 0.00011 -0.00040 -0.00029 2.59157 R34 2.63645 0.00004 0.00008 0.00017 0.00025 2.63670 R35 2.04424 -0.00004 0.00002 -0.00002 -0.00001 2.04423 R36 2.06273 -0.00008 0.00003 -0.00001 0.00002 2.06276 A1 1.58981 -0.00006 -0.00016 -0.00002 -0.00019 1.58962 A2 1.90391 0.00003 0.00022 -0.00017 0.00005 1.90396 A3 1.97083 0.00002 -0.00034 -0.00013 -0.00047 1.97036 A4 2.07493 -0.00004 -0.00065 0.00010 -0.00055 2.07438 A5 1.97665 0.00002 -0.00039 -0.00009 -0.00049 1.97617 A6 2.15871 -0.00001 -0.00015 0.00041 0.00026 2.15897 A7 2.12778 0.00006 0.00025 -0.00037 -0.00012 2.12766 A8 1.99642 -0.00005 -0.00011 -0.00003 -0.00014 1.99628 A9 2.06533 0.00002 0.00005 0.00018 0.00023 2.06556 A10 2.02260 0.00003 -0.00007 -0.00007 -0.00014 2.02246 A11 1.83835 0.00006 0.00017 -0.00007 0.00010 1.83845 A12 1.95846 -0.00001 0.00020 -0.00029 -0.00009 1.95837 A13 1.96108 -0.00001 -0.00026 0.00036 0.00011 1.96119 A14 1.91545 -0.00003 0.00009 -0.00011 -0.00002 1.91543 A15 1.91469 -0.00003 -0.00016 -0.00004 -0.00019 1.91450 A16 1.87576 0.00001 -0.00005 0.00014 0.00009 1.87585 A17 1.98356 0.00002 0.00008 -0.00011 -0.00003 1.98353 A18 1.88983 -0.00002 -0.00009 0.00029 0.00019 1.89003 A19 1.89157 -0.00002 -0.00007 -0.00042 -0.00049 1.89107 A20 1.92734 -0.00001 -0.00020 0.00010 -0.00011 1.92723 A21 1.91174 0.00002 0.00023 -0.00004 0.00020 1.91194 A22 1.85504 0.00001 0.00006 0.00019 0.00025 1.85529 A23 1.96432 0.00000 -0.00030 0.00016 -0.00014 1.96418 A24 1.84616 0.00002 -0.00003 -0.00037 -0.00040 1.84576 A25 1.85650 -0.00002 -0.00020 -0.00010 -0.00031 1.85619 A26 1.98019 -0.00006 -0.00072 -0.00025 -0.00096 1.97923 A27 1.93495 0.00007 0.00121 0.00060 0.00182 1.93677 A28 1.87424 -0.00002 0.00002 -0.00009 -0.00007 1.87418 A29 1.92214 -0.00001 0.00000 0.00012 0.00012 1.92226 A30 1.91715 -0.00002 -0.00007 -0.00016 -0.00023 1.91692 A31 1.93309 0.00001 0.00001 0.00002 0.00002 1.93311 A32 1.86294 0.00002 0.00001 0.00010 0.00011 1.86305 A33 1.91699 0.00001 0.00018 0.00006 0.00025 1.91724 A34 1.91022 -0.00000 -0.00013 -0.00014 -0.00026 1.90996 A35 1.94284 0.00005 0.00020 0.00012 0.00032 1.94316 A36 1.94604 0.00001 0.00004 0.00016 0.00020 1.94624 A37 1.92134 -0.00005 -0.00005 -0.00019 -0.00024 1.92110 A38 1.88396 -0.00001 -0.00018 0.00001 -0.00017 1.88379 A39 1.88721 0.00001 0.00006 -0.00009 -0.00002 1.88719 A40 1.88022 -0.00001 -0.00009 -0.00001 -0.00010 1.88012 A41 2.18567 -0.00004 0.00000 -0.00014 -0.00014 2.18553 A42 2.05611 0.00004 -0.00002 0.00009 0.00007 2.05618 A43 2.04134 0.00000 0.00001 0.00004 0.00006 2.04139 A44 2.02679 -0.00001 -0.00025 -0.00021 -0.00046 2.02633 A45 2.14331 0.00002 0.00031 0.00028 0.00059 2.14391 A46 2.11183 -0.00001 -0.00008 -0.00004 -0.00012 2.11171 A47 2.10115 0.00002 -0.00040 -0.00032 -0.00071 2.10043 A48 1.92616 -0.00000 -0.00007 0.00002 -0.00005 1.92611 A49 2.25572 -0.00002 0.00045 0.00030 0.00076 2.25648 A50 2.10552 0.00017 -0.00015 0.00025 0.00009 2.10562 A51 1.94880 0.00002 0.00005 0.00005 0.00009 1.94890 A52 2.22869 -0.00019 0.00009 -0.00027 -0.00018 2.22851 A53 2.12840 0.00008 0.00123 0.00104 0.00228 2.13068 A54 2.14476 -0.00009 -0.00126 -0.00084 -0.00211 2.14265 A55 2.01000 0.00001 0.00002 -0.00019 -0.00017 2.00983 A56 1.96357 0.00009 0.00029 -0.00001 0.00028 1.96386 A57 2.17411 -0.00005 -0.00014 -0.00006 -0.00020 2.17390 A58 2.14550 -0.00004 -0.00015 0.00007 -0.00008 2.14542 A59 2.16875 -0.00000 0.00007 0.00024 0.00031 2.16906 A60 2.01586 0.00002 0.00016 -0.00013 0.00003 2.01588 A61 2.09842 -0.00002 -0.00022 -0.00011 -0.00033 2.09809 D1 -3.12943 0.00001 -0.00060 0.00052 -0.00005 -3.12949 D2 -0.00546 0.00002 0.00001 0.00015 0.00016 -0.00530 D3 0.00404 -0.00002 -0.00032 0.00037 0.00005 0.00409 D4 -3.13510 -0.00000 0.00037 0.00003 0.00040 -3.13470 D5 3.13317 0.00002 0.00017 -0.00164 -0.00146 3.13170 D6 1.04988 0.00002 -0.00016 -0.00129 -0.00145 1.04843 D7 -1.06622 0.00002 -0.00005 -0.00153 -0.00158 -1.06780 D8 0.13447 0.00000 0.00099 0.00001 0.00100 0.13546 D9 -3.06039 0.00000 0.00067 0.00059 0.00126 -3.05913 D10 2.51315 0.00002 -0.00085 -0.00018 -0.00104 2.51211 D11 -0.68171 0.00002 -0.00117 0.00039 -0.00078 -0.68249 D12 1.27119 0.00005 0.00083 -0.00017 0.00065 1.27184 D13 -2.84056 -0.00001 -0.00028 -0.00064 -0.00091 -2.84147 D14 -0.85101 -0.00003 -0.00036 -0.00095 -0.00131 -0.85232 D15 -1.84365 0.00005 0.00148 -0.00040 0.00108 -1.84257 D16 0.32779 -0.00000 0.00038 -0.00087 -0.00049 0.32730 D17 2.31734 -0.00002 0.00030 -0.00118 -0.00088 2.31646 D18 0.04024 0.00002 0.00110 -0.00052 0.00059 0.04083 D19 -3.11932 0.00000 0.00007 0.00071 0.00077 -3.11855 D20 -3.12629 0.00002 0.00050 -0.00031 0.00019 -3.12609 D21 -0.00267 0.00000 -0.00054 0.00092 0.00038 -0.00229 D22 3.11553 0.00001 -0.00005 -0.00059 -0.00064 3.11490 D23 -0.02847 -0.00000 -0.00073 -0.00025 -0.00098 -0.02945 D24 -0.00162 0.00002 0.00055 -0.00080 -0.00026 -0.00187 D25 3.13757 -0.00000 -0.00013 -0.00047 -0.00060 3.13697 D26 0.01743 -0.00000 -0.00014 0.00004 -0.00009 0.01734 D27 -3.13728 -0.00000 -0.00054 -0.00013 -0.00067 -3.13795 D28 3.13011 0.00000 -0.00020 0.00082 0.00062 3.13073 D29 0.04075 0.00000 0.00009 0.00024 0.00034 0.04109 D30 -0.04190 0.00000 0.00005 -0.00000 0.00005 -0.04185 D31 3.11271 0.00000 0.00045 0.00017 0.00063 3.11334 D32 0.00831 0.00000 0.00007 -0.00034 -0.00027 0.00804 D33 -3.11449 -0.00002 -0.00056 -0.00012 -0.00068 -3.11517 D34 3.12595 0.00001 0.00017 0.00009 0.00026 3.12621 D35 -1.00893 -0.00000 -0.00011 0.00036 0.00025 -1.00868 D36 0.99637 -0.00001 -0.00013 0.00052 0.00039 0.99676 D37 -1.04558 0.00002 0.00056 -0.00036 0.00020 -1.04538 D38 1.10273 0.00001 0.00028 -0.00009 0.00018 1.10291 D39 3.10802 0.00000 0.00026 0.00007 0.00032 3.10835 D40 1.01158 0.00000 0.00046 -0.00028 0.00018 1.01177 D41 -3.12329 -0.00001 0.00018 -0.00001 0.00017 -3.12312 D42 -1.11799 -0.00001 0.00016 0.00015 0.00031 -1.11769 D43 1.44491 -0.00000 -0.00510 -0.00194 -0.00704 1.43787 D44 -1.67535 -0.00002 -0.00580 -0.00149 -0.00729 -1.68264 D45 -0.68271 0.00001 -0.00487 -0.00232 -0.00719 -0.68991 D46 2.48021 -0.00000 -0.00558 -0.00186 -0.00744 2.47277 D47 -2.71991 -0.00001 -0.00497 -0.00259 -0.00756 -2.72747 D48 0.44301 -0.00002 -0.00567 -0.00213 -0.00780 0.43521 D49 -2.40921 0.00001 0.00899 0.00880 0.01779 -2.39142 D50 0.72475 -0.00000 0.00817 0.00960 0.01777 0.74252 D51 1.77835 0.00002 0.00977 0.00935 0.01912 1.79747 D52 -1.37087 0.00001 0.00895 0.01015 0.01909 -1.35178 D53 -0.33226 0.00003 0.00935 0.00920 0.01855 -0.31371 D54 2.80171 0.00002 0.00853 0.00999 0.01853 2.82023 D55 2.17707 0.00002 0.00299 0.00205 0.00504 2.18211 D56 -0.97654 0.00002 0.00262 0.00188 0.00450 -0.97204 D57 -2.05912 0.00002 0.00295 0.00215 0.00510 -2.05402 D58 1.07046 0.00002 0.00258 0.00198 0.00457 1.07502 D59 0.05307 0.00001 0.00275 0.00188 0.00463 0.05770 D60 -3.10054 0.00001 0.00238 0.00172 0.00410 -3.09644 D61 -1.03076 -0.00006 -0.00470 -0.00233 -0.00704 -1.03780 D62 2.13194 -0.00004 -0.00348 -0.00378 -0.00726 2.12468 D63 1.07422 -0.00004 -0.00477 -0.00213 -0.00690 1.06731 D64 -2.04627 -0.00002 -0.00355 -0.00358 -0.00713 -2.05340 D65 -3.12322 -0.00007 -0.00489 -0.00217 -0.00706 -3.13027 D66 0.03948 -0.00005 -0.00366 -0.00362 -0.00728 0.03220 D67 -0.01949 -0.00001 -0.00042 -0.00038 -0.00080 -0.02029 D68 3.12918 0.00000 0.00035 -0.00112 -0.00077 3.12841 D69 3.06632 -0.00001 -0.00075 0.00022 -0.00054 3.06578 D70 -0.06820 0.00000 0.00002 -0.00052 -0.00051 -0.06870 D71 0.00552 -0.00002 0.00028 -0.00060 -0.00032 0.00520 D72 3.12757 -0.00003 -0.00086 0.00074 -0.00012 3.12745 D73 3.12749 -0.00000 0.00091 -0.00103 -0.00010 3.12738 D74 -0.03365 -0.00002 -0.00023 0.00032 0.00010 -0.03355 D75 -3.09092 0.00000 0.00067 -0.00016 0.00050 -3.09041 D76 0.03104 0.00002 0.00133 -0.00039 0.00094 0.03198 D77 0.04352 -0.00000 -0.00010 0.00059 0.00049 0.04401 D78 -3.11771 0.00002 0.00056 0.00037 0.00093 -3.11678 Item Value Threshold Converged? Maximum Force 0.000285 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.061701 0.010000 NO RMS Displacement 0.013494 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.758273 0.000000 3 N 6.736887 8.836629 0.000000 4 N 2.520088 5.885695 4.233978 0.000000 5 N 6.997135 8.713337 2.305596 4.785383 0.000000 6 N 5.842495 7.797952 4.126760 4.260048 2.384894 7 C 3.565290 1.409793 7.730225 4.606562 7.549011 8 C 2.821734 2.346238 7.098336 3.758715 7.365990 9 C 3.957314 7.177292 2.966233 1.492918 3.787215 10 C 8.138804 9.314527 4.733760 6.397241 2.430875 11 C 4.044980 4.982688 4.011737 2.518978 4.672580 12 C 6.843816 8.471838 3.532587 4.953944 1.336450 13 C 6.098891 8.250220 1.376193 3.713321 1.340941 14 C 1.749322 3.713845 6.005561 2.294453 6.347893 15 C 2.570997 4.692044 4.641077 1.401635 5.146030 16 C 4.788887 7.435815 2.451945 2.496631 2.399651 17 C 1.692619 6.014194 5.397616 1.328104 5.782829 18 C 4.721633 7.250651 3.666611 2.989868 2.703148 19 H 5.404990 0.969672 9.381469 6.546950 9.043136 20 H 7.718332 9.567659 1.014716 5.228869 2.380535 21 H 6.679898 9.195144 1.011209 4.167239 3.159333 22 H 3.256695 2.092425 8.159615 4.728235 7.835133 23 H 3.972808 2.093788 7.100729 4.459682 6.717197 24 H 2.931540 2.551903 7.969317 4.382891 8.355952 25 H 3.708711 2.546730 6.906905 4.106289 7.343455 26 H 4.181641 7.958473 3.537916 2.077553 4.401753 27 H 4.528565 7.386905 2.563499 2.083575 4.001732 28 H 8.105327 8.797202 5.432750 6.607950 3.178964 29 H 8.575105 10.056914 5.384581 6.916346 3.134058 30 H 8.899083 9.910188 4.666189 6.991823 2.516706 31 H 4.625316 5.474124 3.403582 2.838013 3.701667 32 H 4.612531 5.829299 3.682808 2.852693 4.874817 33 H 4.404021 4.238485 4.931989 3.414806 5.464445 34 H 2.472302 7.018483 5.652642 2.120330 6.017651 35 H 3.985599 6.878598 4.592514 2.771615 3.793889 6 7 8 9 10 6 N 0.000000 7 C 6.511678 0.000000 8 C 6.622187 1.539309 0.000000 9 C 3.790708 5.908502 5.116462 0.000000 10 C 2.430927 8.195598 8.450336 5.713060 0.000000 11 C 4.868179 4.032346 3.236859 2.993853 6.331291 12 C 1.349528 7.269512 7.322728 4.213304 1.500586 13 C 2.752659 7.052359 6.625206 2.559618 3.665152 14 C 5.578440 2.544089 1.500140 3.717428 7.602067 15 C 4.737962 3.516380 2.595484 2.552532 6.660565 16 C 2.409353 6.142585 5.687300 1.509046 4.205668 17 C 4.824341 4.710912 3.920250 2.467494 7.154820 18 C 1.329749 5.902943 5.763762 2.550107 3.637711 19 H 8.001452 1.954972 3.212155 7.804650 9.399388 20 H 4.579553 8.508573 7.944188 3.972759 4.660971 21 H 4.727476 8.070542 7.280409 2.793657 5.571429 22 H 6.490588 1.102606 2.175328 6.085481 8.325353 23 H 5.727323 1.101876 2.174100 5.585165 7.234898 24 H 7.557276 2.151249 1.095446 5.804783 9.478000 25 H 6.932769 2.151055 1.094122 5.296133 8.559549 26 H 4.275085 6.662214 5.823940 1.095234 6.264283 27 H 4.547273 6.231800 5.281478 1.092683 6.180562 28 H 2.703293 7.753000 8.193390 6.151882 1.095241 29 H 2.738904 8.886342 9.162386 6.193487 1.095965 30 H 3.344097 8.852400 9.043163 6.186454 1.090636 31 H 4.029660 4.466957 3.990988 2.945499 5.285335 32 H 5.468094 4.971711 3.970559 3.000616 6.824718 33 H 5.603265 3.525295 2.818727 4.068207 6.919312 34 H 4.982324 5.703245 4.968419 2.729050 7.351753 35 H 2.051732 5.484329 5.389749 2.780596 4.481494 11 12 13 14 15 11 C 0.000000 12 C 5.083670 0.000000 13 C 3.818870 2.299150 0.000000 14 C 2.575378 6.340953 5.487973 0.000000 15 C 1.497173 5.321566 4.202134 1.371400 0.000000 16 C 3.345670 2.705317 1.415936 4.412904 3.234520 17 C 3.687614 5.753744 4.779161 2.456940 2.294592 18 C 4.022972 2.270671 2.373023 4.555556 3.665801 19 H 5.660959 8.686317 8.706441 4.465985 5.400361 20 H 4.791101 3.713578 2.002508 6.923777 5.561089 21 H 4.293741 4.305397 2.063867 6.099288 4.751056 22 H 4.704576 7.413004 7.357551 2.802272 3.898846 23 H 3.624568 6.396486 6.359574 2.786449 3.364166 24 H 4.151922 8.319163 7.545295 2.144121 3.384824 25 H 2.900959 7.451046 6.600554 2.132086 2.771795 26 H 4.020014 4.780897 3.203165 4.354072 3.378435 27 H 2.757037 4.709749 2.680496 4.008305 2.738026 28 H 6.369722 2.140778 4.318424 7.500854 6.696696 29 H 7.169988 2.137467 4.285267 8.236861 7.339227 30 H 6.667398 2.145085 3.855975 8.230408 7.196057 31 H 1.094204 4.096282 3.034826 3.294397 2.151939 32 H 1.096124 5.532329 3.866496 3.277005 2.155581 33 H 1.090659 5.803004 4.758025 2.710711 2.133500 34 H 4.623389 5.956817 5.019845 3.527129 3.316002 35 H 4.273295 3.246939 3.381409 4.148345 3.539948 16 17 18 19 20 16 C 0.000000 17 C 3.427625 0.000000 18 C 1.395282 3.555248 0.000000 19 H 7.917354 6.650453 7.592155 0.000000 20 H 3.309228 6.397456 4.373171 10.073209 0.000000 21 H 2.737092 5.244512 4.063347 9.809310 1.691594 22 H 6.309503 4.549346 5.883932 2.354464 8.977214 23 H 5.572537 4.782147 5.272544 2.363064 7.809813 24 H 6.540258 4.297202 6.631191 3.450253 8.848427 25 H 5.853800 4.549348 6.113988 3.451044 7.688190 26 H 2.188516 2.518474 3.026533 8.596834 4.504041 27 H 2.156692 3.199516 3.426278 8.080834 3.559921 28 H 4.684724 7.326436 3.950332 8.783563 5.424704 29 H 4.702362 7.531520 3.987387 10.118605 5.321559 30 H 4.705751 7.870787 4.413626 10.017042 4.364461 31 H 2.781303 4.067127 3.387191 6.014967 4.095213 32 H 3.590523 4.069556 4.563813 6.572364 4.446534 33 H 4.355082 4.427865 4.883260 4.923636 5.616648 34 H 3.657889 1.081760 3.721331 7.620069 6.639583 35 H 2.161273 2.936289 1.091565 7.209322 5.376040 21 22 23 24 25 21 H 0.000000 22 H 8.465989 0.000000 23 H 7.555324 1.777544 0.000000 24 H 8.056325 2.504593 3.065634 0.000000 25 H 7.116935 3.066021 2.509348 1.752115 0.000000 26 H 3.122486 6.713743 6.435747 6.383673 6.105287 27 H 2.240047 6.571658 5.921869 5.955917 5.250562 28 H 6.310811 7.871999 6.746373 9.233551 8.317582 29 H 6.119602 8.902327 7.966644 10.152692 9.364894 30 H 5.554534 9.086695 7.863981 10.094591 9.034969 31 H 3.910963 5.078376 3.814244 4.995522 3.732879 32 H 3.794622 5.661602 4.660814 4.738018 3.508629 33 H 5.275986 4.389049 3.139041 3.754696 2.200442 34 H 5.388944 5.429129 5.768307 5.269791 5.623689 35 H 4.858031 5.286535 4.991990 6.157558 5.921112 26 27 28 29 30 26 H 0.000000 27 H 1.763105 0.000000 28 H 6.792969 6.653055 0.000000 29 H 6.586412 6.763515 1.758510 0.000000 30 H 6.770873 6.489395 1.788921 1.784930 0.000000 31 H 4.039492 2.834678 5.329162 6.165049 5.590038 32 H 3.942075 2.378176 7.000079 7.661666 7.042835 33 H 5.077979 3.822203 6.814191 7.816917 7.229270 34 H 2.335880 3.558739 7.623003 7.586836 8.097009 35 H 3.077932 3.805543 4.652801 4.711927 5.356743 31 32 33 34 35 31 H 0.000000 32 H 1.771259 0.000000 33 H 1.769024 1.766033 0.000000 34 H 4.899612 4.904170 5.441764 0.000000 35 H 3.853667 4.908803 5.075232 3.035464 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.738001 -1.282391 -1.305292 2 8 0 4.718449 2.587881 0.628610 3 7 0 -3.168358 -1.177964 1.933483 4 7 0 0.525701 -1.475475 -0.113953 5 7 0 -3.755376 0.560985 0.538048 6 7 0 -2.620236 1.038038 -1.504400 7 6 0 3.654260 1.903573 0.006725 8 6 0 3.609094 0.521174 0.682302 9 6 0 -0.881322 -1.879154 0.179533 10 6 0 -4.481838 2.442801 -0.818482 11 6 0 0.669047 -0.008206 1.928552 12 6 0 -3.565333 1.280453 -0.572064 13 6 0 -2.939795 -0.477590 0.771097 14 6 0 2.513673 -0.364847 0.167093 15 6 0 1.260008 -0.582601 0.678607 16 6 0 -1.871283 -0.777188 -0.108333 17 6 0 1.175684 -1.921979 -1.182604 18 6 0 -1.798922 0.024091 -1.248301 19 1 0 4.801749 3.469888 0.234416 20 1 0 -4.016125 -0.887230 2.409312 21 1 0 -3.034756 -2.180308 1.933543 22 1 0 3.813297 1.783225 -1.077693 23 1 0 2.688605 2.416015 0.144726 24 1 0 4.584361 0.040784 0.547838 25 1 0 3.485008 0.668043 1.759398 26 1 0 -1.058582 -2.787201 -0.406614 27 1 0 -0.906572 -2.161654 1.234764 28 1 0 -3.898732 3.358162 -0.965637 29 1 0 -5.050439 2.278904 -1.740962 30 1 0 -5.172725 2.573829 0.015181 31 1 0 -0.245827 0.552779 1.715051 32 1 0 0.422667 -0.792289 2.653808 33 1 0 1.380349 0.669928 2.401543 34 1 0 0.741273 -2.619576 -1.886059 35 1 0 -1.020907 -0.150335 -1.993808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5986266 0.1992983 0.1822087 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1438.9833203857 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70561734 A.U. after 11 cycles Convg = 0.3772D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000170647 RMS 0.000035834 Step number 31 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.90D+00 RLast= 5.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00059 0.00255 0.00432 0.00613 Eigenvalues --- 0.01164 0.01182 0.01326 0.01455 0.01486 Eigenvalues --- 0.01704 0.01833 0.01857 0.02033 0.02082 Eigenvalues --- 0.02241 0.02350 0.02439 0.02667 0.03108 Eigenvalues --- 0.03519 0.04107 0.04747 0.05465 0.05701 Eigenvalues --- 0.05855 0.06004 0.06628 0.07292 0.07448 Eigenvalues --- 0.07518 0.07730 0.09624 0.10234 0.11052 Eigenvalues --- 0.12966 0.13513 0.13894 0.15737 0.15834 Eigenvalues --- 0.15961 0.16006 0.16014 0.16034 0.16078 Eigenvalues --- 0.16106 0.16276 0.16363 0.16875 0.19951 Eigenvalues --- 0.22083 0.22440 0.22901 0.23184 0.24151 Eigenvalues --- 0.24382 0.24924 0.25061 0.25147 0.25436 Eigenvalues --- 0.26681 0.27120 0.27316 0.28822 0.31494 Eigenvalues --- 0.32652 0.33920 0.34137 0.34316 0.34448 Eigenvalues --- 0.34520 0.34527 0.34604 0.34683 0.34693 Eigenvalues --- 0.34707 0.34734 0.34874 0.34933 0.35155 Eigenvalues --- 0.35836 0.36160 0.38475 0.40991 0.42177 Eigenvalues --- 0.42521 0.44067 0.44749 0.46291 0.50524 Eigenvalues --- 0.51196 0.51486 0.52187 0.53405 0.54028 Eigenvalues --- 0.55493 0.61205 0.62646 0.688401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.92580 -0.78137 -0.14443 Cosine: 0.955 > 0.500 Length: 1.520 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03001831 RMS(Int)= 0.00029851 Iteration 2 RMS(Cart)= 0.00050114 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30574 0.00017 0.00073 0.00049 0.00122 3.30696 R2 3.19859 0.00006 0.00003 0.00012 0.00015 3.19874 R3 2.66412 -0.00012 -0.00009 -0.00011 -0.00020 2.66393 R4 1.83241 0.00001 -0.00000 0.00001 0.00001 1.83242 R5 2.60063 -0.00008 0.00029 0.00031 0.00060 2.60123 R6 1.91754 -0.00004 0.00007 0.00004 0.00011 1.91764 R7 1.91091 -0.00002 0.00009 0.00008 0.00018 1.91108 R8 2.82121 0.00002 0.00105 0.00073 0.00179 2.82299 R9 2.64871 0.00010 0.00043 0.00016 0.00058 2.64929 R10 2.50975 -0.00009 -0.00014 -0.00011 -0.00026 2.50950 R11 2.52552 -0.00004 -0.00001 -0.00014 -0.00015 2.52538 R12 2.53401 0.00006 0.00017 0.00018 0.00035 2.53436 R13 2.55024 0.00005 0.00013 0.00021 0.00034 2.55058 R14 2.51286 -0.00005 -0.00025 -0.00027 -0.00052 2.51234 R15 2.90887 0.00004 0.00009 0.00012 0.00021 2.90908 R16 2.08362 0.00002 0.00001 0.00001 0.00002 2.08364 R17 2.08224 0.00000 -0.00002 0.00000 -0.00001 2.08223 R18 2.83485 -0.00005 -0.00007 -0.00005 -0.00012 2.83473 R19 2.07009 -0.00000 -0.00003 -0.00006 -0.00009 2.07000 R20 2.06759 0.00006 0.00003 0.00016 0.00019 2.06778 R21 2.85168 -0.00010 -0.00011 -0.00026 -0.00037 2.85131 R22 2.06969 0.00001 -0.00020 -0.00013 -0.00033 2.06936 R23 2.06487 0.00002 -0.00038 -0.00024 -0.00062 2.06425 R24 2.83570 -0.00003 -0.00006 -0.00009 -0.00015 2.83555 R25 2.06971 -0.00001 -0.00007 -0.00008 -0.00014 2.06956 R26 2.07107 -0.00000 0.00005 0.00006 0.00011 2.07118 R27 2.06100 0.00000 -0.00001 0.00001 0.00001 2.06101 R28 2.82925 -0.00003 0.00004 -0.00007 -0.00003 2.82921 R29 2.06775 0.00002 -0.00008 0.00007 -0.00002 2.06773 R30 2.07137 -0.00001 -0.00015 -0.00011 -0.00026 2.07112 R31 2.06105 0.00003 0.00001 0.00008 0.00009 2.06113 R32 2.67573 -0.00005 -0.00015 -0.00022 -0.00038 2.67535 R33 2.59157 -0.00005 -0.00028 -0.00015 -0.00043 2.59114 R34 2.63670 0.00003 0.00027 0.00026 0.00052 2.63723 R35 2.04423 -0.00003 -0.00000 -0.00003 -0.00004 2.04419 R36 2.06276 -0.00006 0.00005 0.00001 0.00006 2.06282 A1 1.58962 -0.00005 -0.00017 -0.00015 -0.00032 1.58930 A2 1.90396 0.00003 0.00003 0.00011 0.00014 1.90410 A3 1.97036 0.00002 -0.00060 -0.00058 -0.00119 1.96918 A4 2.07438 -0.00003 -0.00063 -0.00077 -0.00140 2.07298 A5 1.97617 0.00002 -0.00060 -0.00059 -0.00120 1.97497 A6 2.15897 -0.00010 0.00025 -0.00026 -0.00001 2.15896 A7 2.12766 0.00011 -0.00013 0.00033 0.00020 2.12786 A8 1.99628 -0.00001 -0.00014 -0.00008 -0.00022 1.99606 A9 2.06556 -0.00000 0.00025 0.00011 0.00036 2.06592 A10 2.02246 0.00002 -0.00019 -0.00017 -0.00035 2.02211 A11 1.83845 0.00003 0.00008 0.00012 0.00020 1.83865 A12 1.95837 -0.00000 -0.00008 0.00014 0.00005 1.95842 A13 1.96119 -0.00001 0.00006 -0.00015 -0.00009 1.96110 A14 1.91543 -0.00001 0.00001 0.00009 0.00010 1.91553 A15 1.91450 -0.00002 -0.00018 -0.00023 -0.00041 1.91409 A16 1.87585 0.00000 0.00010 0.00003 0.00012 1.87597 A17 1.98353 0.00003 -0.00006 -0.00004 -0.00010 1.98343 A18 1.89003 -0.00003 0.00024 -0.00005 0.00018 1.89021 A19 1.89107 0.00001 -0.00050 -0.00006 -0.00056 1.89051 A20 1.92723 0.00000 -0.00009 0.00000 -0.00008 1.92715 A21 1.91194 -0.00001 0.00017 0.00013 0.00029 1.91223 A22 1.85529 0.00000 0.00025 0.00003 0.00028 1.85557 A23 1.96418 -0.00008 -0.00027 -0.00085 -0.00112 1.96306 A24 1.84576 0.00003 -0.00040 0.00012 -0.00029 1.84547 A25 1.85619 0.00001 -0.00042 -0.00066 -0.00108 1.85511 A26 1.97923 0.00003 -0.00091 0.00026 -0.00065 1.97857 A27 1.93677 0.00002 0.00192 0.00081 0.00272 1.93949 A28 1.87418 -0.00001 0.00003 0.00027 0.00029 1.87447 A29 1.92226 -0.00001 0.00013 0.00007 0.00020 1.92246 A30 1.91692 -0.00001 -0.00024 -0.00015 -0.00039 1.91653 A31 1.93311 0.00000 0.00002 0.00002 0.00005 1.93316 A32 1.86305 0.00001 0.00008 0.00000 0.00008 1.86313 A33 1.91724 0.00001 0.00029 0.00035 0.00064 1.91788 A34 1.90996 -0.00000 -0.00030 -0.00029 -0.00059 1.90937 A35 1.94316 0.00002 0.00029 0.00013 0.00042 1.94359 A36 1.94624 0.00001 0.00021 0.00020 0.00041 1.94665 A37 1.92110 -0.00003 -0.00023 -0.00023 -0.00046 1.92064 A38 1.88379 -0.00001 -0.00021 -0.00026 -0.00046 1.88332 A39 1.88719 0.00002 -0.00003 0.00015 0.00012 1.88730 A40 1.88012 -0.00001 -0.00005 0.00000 -0.00005 1.88007 A41 2.18553 -0.00000 -0.00011 0.00004 -0.00007 2.18546 A42 2.05618 0.00002 0.00005 0.00001 0.00006 2.05624 A43 2.04139 -0.00001 0.00005 -0.00005 0.00000 2.04140 A44 2.02633 0.00002 -0.00052 -0.00020 -0.00072 2.02561 A45 2.14391 -0.00001 0.00068 0.00036 0.00105 2.14495 A46 2.11171 -0.00001 -0.00016 -0.00019 -0.00035 2.11136 A47 2.10043 0.00008 -0.00068 -0.00007 -0.00075 2.09968 A48 1.92611 -0.00001 -0.00004 -0.00003 -0.00007 1.92604 A49 2.25648 -0.00007 0.00072 0.00010 0.00082 2.25730 A50 2.10562 0.00010 0.00007 0.00015 0.00021 2.10583 A51 1.94890 0.00001 0.00010 0.00010 0.00019 1.94909 A52 2.22851 -0.00011 -0.00016 -0.00024 -0.00040 2.22812 A53 2.13068 -0.00003 0.00258 0.00170 0.00429 2.13496 A54 2.14265 -0.00000 -0.00242 -0.00178 -0.00420 2.13845 A55 2.00983 0.00003 -0.00016 0.00007 -0.00009 2.00974 A56 1.96386 0.00006 0.00025 0.00016 0.00041 1.96427 A57 2.17390 -0.00004 -0.00017 -0.00016 -0.00033 2.17358 A58 2.14542 -0.00002 -0.00008 -0.00001 -0.00009 2.14533 A59 2.16906 -0.00003 0.00034 0.00010 0.00044 2.16951 A60 2.01588 0.00002 0.00005 0.00018 0.00022 2.01611 A61 2.09809 0.00000 -0.00038 -0.00027 -0.00066 2.09744 D1 -3.12949 0.00001 -0.00002 0.00027 0.00025 -3.12924 D2 -0.00530 0.00002 0.00011 -0.00003 0.00008 -0.00522 D3 0.00409 -0.00002 0.00011 -0.00024 -0.00013 0.00396 D4 -3.13470 -0.00001 0.00047 0.00032 0.00079 -3.13391 D5 3.13170 0.00003 -0.00251 -0.00135 -0.00386 3.12784 D6 1.04843 0.00002 -0.00253 -0.00161 -0.00414 1.04429 D7 -1.06780 0.00002 -0.00264 -0.00164 -0.00428 -1.07207 D8 0.13546 -0.00000 0.00108 0.00103 0.00210 0.13757 D9 -3.05913 -0.00001 0.00125 0.00033 0.00158 -3.05755 D10 2.51211 0.00002 -0.00141 -0.00157 -0.00298 2.50913 D11 -0.68249 0.00001 -0.00124 -0.00227 -0.00351 -0.68599 D12 1.27184 -0.00004 0.00004 -0.00435 -0.00431 1.26753 D13 -2.84147 -0.00002 -0.00156 -0.00446 -0.00602 -2.84749 D14 -0.85232 -0.00002 -0.00190 -0.00440 -0.00629 -0.85861 D15 -1.84257 -0.00003 0.00044 -0.00362 -0.00318 -1.84575 D16 0.32730 -0.00001 -0.00116 -0.00374 -0.00489 0.32241 D17 2.31646 -0.00001 -0.00149 -0.00367 -0.00516 2.31129 D18 0.04083 0.00000 0.00052 -0.00010 0.00042 0.04125 D19 -3.11855 -0.00001 0.00077 0.00020 0.00096 -3.11758 D20 -3.12609 -0.00000 0.00014 -0.00077 -0.00062 -3.12672 D21 -0.00229 -0.00001 0.00039 -0.00047 -0.00008 -0.00237 D22 3.11490 0.00002 -0.00067 -0.00022 -0.00089 3.11401 D23 -0.02945 -0.00000 -0.00102 -0.00077 -0.00179 -0.03123 D24 -0.00187 0.00003 -0.00031 0.00045 0.00014 -0.00173 D25 3.13697 0.00001 -0.00065 -0.00010 -0.00076 3.13621 D26 0.01734 0.00000 -0.00008 0.00029 0.00020 0.01754 D27 -3.13795 0.00001 -0.00069 -0.00007 -0.00076 -3.13871 D28 3.13073 -0.00001 0.00060 -0.00042 0.00017 3.13090 D29 0.04109 -0.00000 0.00040 0.00024 0.00064 0.04173 D30 -0.04185 -0.00001 -0.00000 -0.00064 -0.00064 -0.04249 D31 3.11334 -0.00001 0.00060 -0.00029 0.00032 3.11365 D32 0.00804 0.00001 -0.00024 0.00050 0.00025 0.00829 D33 -3.11517 -0.00000 -0.00060 0.00016 -0.00044 -3.11561 D34 3.12621 -0.00000 -0.00010 -0.00079 -0.00088 3.12533 D35 -1.00868 -0.00000 -0.00007 -0.00085 -0.00092 -1.00960 D36 0.99676 -0.00001 0.00008 -0.00087 -0.00079 0.99597 D37 -1.04538 0.00001 -0.00014 -0.00050 -0.00065 -1.04603 D38 1.10291 0.00001 -0.00012 -0.00057 -0.00069 1.10223 D39 3.10835 0.00000 0.00004 -0.00059 -0.00055 3.10780 D40 1.01177 -0.00000 -0.00013 -0.00055 -0.00068 1.01109 D41 -3.12312 -0.00000 -0.00010 -0.00062 -0.00072 -3.12384 D42 -1.11769 -0.00001 0.00006 -0.00064 -0.00059 -1.11827 D43 1.43787 -0.00001 -0.00594 0.00030 -0.00564 1.43223 D44 -1.68264 -0.00002 -0.00608 0.00066 -0.00542 -1.68806 D45 -0.68991 0.00001 -0.00614 0.00040 -0.00575 -0.69565 D46 2.47277 0.00000 -0.00629 0.00076 -0.00553 2.46724 D47 -2.72747 0.00001 -0.00649 0.00028 -0.00621 -2.73368 D48 0.43521 -0.00000 -0.00664 0.00064 -0.00599 0.42921 D49 -2.39142 0.00003 0.02127 0.01926 0.04053 -2.35089 D50 0.74252 0.00002 0.02121 0.01856 0.03977 0.78229 D51 1.79747 0.00002 0.02267 0.01953 0.04220 1.83967 D52 -1.35178 0.00001 0.02261 0.01883 0.04145 -1.31033 D53 -0.31371 0.00001 0.02187 0.01841 0.04028 -0.27343 D54 2.82023 -0.00000 0.02182 0.01771 0.03952 2.85976 D55 2.18211 0.00001 0.00567 0.00516 0.01083 2.19293 D56 -0.97204 0.00002 0.00511 0.00483 0.00994 -0.96210 D57 -2.05402 0.00001 0.00571 0.00511 0.01081 -2.04321 D58 1.07502 0.00002 0.00515 0.00478 0.00993 1.08495 D59 0.05770 0.00001 0.00519 0.00466 0.00985 0.06755 D60 -3.09644 0.00001 0.00463 0.00433 0.00896 -3.08748 D61 -1.03780 -0.00004 -0.00646 -0.00667 -0.01312 -1.05092 D62 2.12468 -0.00003 -0.00675 -0.00702 -0.01376 2.11092 D63 1.06731 -0.00004 -0.00637 -0.00677 -0.01314 1.05417 D64 -2.05340 -0.00003 -0.00667 -0.00712 -0.01378 -2.06718 D65 -3.13027 -0.00006 -0.00645 -0.00678 -0.01324 3.13967 D66 0.03220 -0.00005 -0.00675 -0.00714 -0.01388 0.01832 D67 -0.02029 -0.00000 -0.00082 -0.00029 -0.00111 -0.02140 D68 3.12841 0.00001 -0.00076 0.00037 -0.00039 3.12803 D69 3.06578 -0.00001 -0.00066 -0.00102 -0.00167 3.06411 D70 -0.06870 0.00000 -0.00059 -0.00036 -0.00095 -0.06965 D71 0.00520 -0.00001 -0.00029 0.00027 -0.00002 0.00518 D72 3.12745 -0.00001 -0.00002 0.00060 0.00058 3.12803 D73 3.12738 0.00000 -0.00016 -0.00006 -0.00023 3.12716 D74 -0.03355 -0.00000 0.00011 0.00026 0.00037 -0.03318 D75 -3.09041 0.00000 0.00058 0.00063 0.00120 -3.08921 D76 0.03198 0.00001 0.00095 0.00098 0.00193 0.03391 D77 0.04401 -0.00001 0.00054 -0.00002 0.00051 0.04453 D78 -3.11678 0.00001 0.00091 0.00034 0.00125 -3.11553 Item Value Threshold Converged? Maximum Force 0.000171 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.142693 0.010000 NO RMS Displacement 0.030073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.756038 0.000000 3 N 6.716974 8.771394 0.000000 4 N 2.520394 5.886631 4.218507 0.000000 5 N 6.980158 8.670135 2.305507 4.774251 0.000000 6 N 5.846967 7.822145 4.127468 4.264177 2.384942 7 C 3.561639 1.409690 7.673696 4.607816 7.511142 8 C 2.821648 2.346429 7.041686 3.759085 7.329306 9 C 3.958531 7.179608 2.972664 1.493864 3.788846 10 C 8.126238 9.294368 4.733524 6.391294 2.430782 11 C 4.045252 4.985970 3.943053 2.519380 4.637329 12 C 6.834478 8.457056 3.532746 4.949055 1.336373 13 C 6.085242 8.211806 1.376512 3.702436 1.341126 14 C 1.749967 3.713842 5.961994 2.294672 6.319061 15 C 2.571320 4.693675 4.596903 1.401944 5.119667 16 C 4.789067 7.434539 2.452747 2.496319 2.399398 17 C 1.692700 6.013170 5.394647 1.327969 5.776471 18 C 4.733601 7.283402 3.667364 2.999375 2.702678 19 H 5.400617 0.969677 9.318764 6.548545 9.001786 20 H 7.695110 9.488064 1.014774 5.212244 2.379142 21 H 6.673694 9.142329 1.011302 4.159552 3.158255 22 H 3.251640 2.092379 8.114161 4.729861 7.804635 23 H 3.967656 2.093633 7.041540 4.460892 6.676204 24 H 2.932857 2.552740 7.915830 4.382382 8.321653 25 H 3.710154 2.546174 6.839417 4.107040 7.300617 26 H 4.182225 7.959569 3.572313 2.078025 4.413617 27 H 4.528127 7.391804 2.564000 2.083344 4.006007 28 H 8.081312 8.780550 5.436948 6.599062 3.182308 29 H 8.583267 10.064715 5.379525 6.919714 3.130021 30 H 8.876251 9.857925 4.665969 6.979585 2.516997 31 H 4.624382 5.466371 3.339703 2.843681 3.667236 32 H 4.614846 5.840529 3.603818 2.848432 4.834037 33 H 4.403623 4.245978 4.856214 3.415001 5.429695 34 H 2.472160 7.017092 5.668595 2.120141 6.022056 35 H 4.016964 6.949683 4.593113 2.793154 3.793475 6 7 8 9 10 6 N 0.000000 7 C 6.535168 0.000000 8 C 6.640197 1.539419 0.000000 9 C 3.788598 5.911379 5.117757 0.000000 10 C 2.431010 8.178220 8.433258 5.712751 0.000000 11 C 4.887542 4.037270 3.237067 2.994938 6.322237 12 C 1.349707 7.256894 7.309312 4.213086 1.500506 13 C 2.753110 7.018678 6.590970 2.562297 3.665376 14 C 5.591650 2.544045 1.500075 3.718472 7.588038 15 C 4.751497 3.518914 2.595725 2.553638 6.650481 16 C 2.409643 6.142735 5.684875 1.508850 4.205655 17 C 4.822887 4.709369 3.920127 2.468356 7.147365 18 C 1.329475 5.935496 5.790739 2.547252 3.637352 19 H 8.029004 1.954978 3.212363 7.808302 9.381136 20 H 4.578703 8.440433 7.877692 3.978856 4.658970 21 H 4.727435 8.026789 7.234844 2.802414 5.570009 22 H 6.514541 1.102615 2.175505 6.088949 8.311833 23 H 5.752226 1.101869 2.173891 5.588361 7.215754 24 H 7.574009 2.151446 1.095396 5.804943 9.461912 25 H 6.950318 2.150809 1.094222 5.297508 8.539527 26 H 4.260104 6.663051 5.825400 1.095058 6.262613 27 H 4.552358 6.237241 5.283708 1.092355 6.186879 28 H 2.699739 7.735758 8.178760 6.151266 1.095166 29 H 2.742596 8.896400 9.167101 6.192568 1.096023 30 H 3.344071 8.807011 9.001808 6.186928 1.090640 31 H 4.053905 4.461948 3.983726 2.956467 5.277466 32 H 5.473582 4.982140 3.978597 2.991914 6.808548 33 H 5.635574 3.536151 2.818263 4.069487 6.917766 34 H 4.974228 5.701265 4.968210 2.729676 7.347626 35 H 2.051659 5.554933 5.450683 2.775237 4.481500 11 12 13 14 15 11 C 0.000000 12 C 5.075195 0.000000 13 C 3.779315 2.299487 0.000000 14 C 2.574912 6.329655 5.460602 0.000000 15 C 1.497155 5.312884 4.174548 1.371174 0.000000 16 C 3.341728 2.705375 1.415737 4.410910 3.232197 17 C 3.687683 5.748284 4.775678 2.457083 2.294581 18 C 4.049129 2.270342 2.373020 4.577774 3.687750 19 H 5.667468 8.673808 8.670427 4.465997 5.403408 20 H 4.716022 3.712127 2.002073 6.874086 5.512737 21 H 4.229210 4.304607 2.063401 6.066526 4.714462 22 H 4.710188 7.404185 7.331221 2.802602 3.901971 23 H 3.632048 6.382369 6.323536 2.785739 3.367375 24 H 4.149866 8.306649 7.513335 2.143965 3.383673 25 H 2.899771 7.434783 6.560027 2.132317 2.771749 26 H 4.021981 4.779586 3.220475 4.355234 3.379769 27 H 2.761722 4.715235 2.682390 4.009417 2.740087 28 H 6.376163 2.140798 4.321464 7.485918 6.690468 29 H 7.168067 2.137156 4.282282 8.241591 7.341607 30 H 6.637399 2.145052 3.856373 8.198608 7.170419 31 H 1.094195 4.090450 2.998399 3.290307 2.152217 32 H 1.095988 5.515508 3.819179 3.280867 2.155752 33 H 1.090705 5.801573 4.718846 2.709530 2.133191 34 H 4.623538 5.954563 5.028158 3.527248 3.316008 35 H 4.323734 3.246855 3.381175 4.200303 3.587238 16 17 18 19 20 16 C 0.000000 17 C 3.428715 0.000000 18 C 1.395560 3.558167 0.000000 19 H 7.918328 6.648549 7.627583 0.000000 20 H 3.309178 6.393754 4.372602 9.995578 0.000000 21 H 2.738003 5.253754 4.063883 9.759326 1.691049 22 H 6.312435 4.547476 5.916404 2.353109 8.922015 23 H 5.572334 4.779497 5.306702 2.364488 7.738162 24 H 6.537749 4.297296 6.655963 3.450100 8.785503 25 H 5.849212 4.550291 6.140487 3.451425 7.608687 26 H 2.187754 2.518468 3.006753 8.598029 4.539057 27 H 2.158215 3.197879 3.429853 8.087953 3.561064 28 H 4.685164 7.307631 3.947811 8.767700 5.428429 29 H 4.701948 7.538038 3.989349 10.130743 5.312937 30 H 4.705579 7.859952 4.413085 9.965180 4.362965 31 H 2.785540 4.070539 3.420120 6.010287 4.023334 32 H 3.574890 4.067161 4.573711 6.585817 4.363266 33 H 4.355489 4.427497 4.920261 4.936870 5.530032 34 H 3.660793 1.081739 3.714088 7.617434 6.656864 35 H 2.161151 2.945283 1.091597 7.283269 5.375456 21 22 23 24 25 21 H 0.000000 22 H 8.434272 0.000000 23 H 7.508815 1.777626 0.000000 24 H 8.013936 2.504650 3.065559 0.000000 25 H 7.058902 3.065945 2.508897 1.752340 0.000000 26 H 3.166635 6.714068 6.436082 6.384605 6.108124 27 H 2.230655 6.576634 5.929567 5.955175 5.253979 28 H 6.313365 7.852011 6.729755 9.217933 8.306209 29 H 6.112761 8.919433 7.974550 10.159142 9.363345 30 H 5.553935 9.048173 7.815085 10.055273 8.987979 31 H 3.855447 5.076176 3.810186 4.987858 3.722663 32 H 3.712537 5.670659 4.672167 4.744058 3.518878 33 H 5.203248 4.400518 3.156987 3.749341 2.195108 34 H 5.418605 5.426620 5.765124 5.269880 5.624682 35 H 4.858486 5.355789 5.065372 6.213942 5.981279 26 27 28 29 30 26 H 0.000000 27 H 1.762890 0.000000 28 H 6.784768 6.666371 0.000000 29 H 6.582093 6.763455 1.758551 0.000000 30 H 6.777543 6.495340 1.789266 1.784607 0.000000 31 H 4.050174 2.852772 5.337646 6.163895 5.560061 32 H 3.936689 2.372253 7.003140 7.645689 7.009456 33 H 5.079225 3.824322 6.832212 7.825391 7.200383 34 H 2.334948 3.555849 7.602559 7.594940 8.095696 35 H 3.042252 3.807861 4.649406 4.715698 5.356421 31 32 33 34 35 31 H 0.000000 32 H 1.770843 0.000000 33 H 1.769129 1.765929 0.000000 34 H 4.904748 4.900297 5.441486 0.000000 35 H 3.908019 4.938246 5.140929 3.017906 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.737732 -1.286063 -1.296919 2 8 0 4.702054 2.605191 0.605572 3 7 0 -3.120504 -1.115383 1.984801 4 7 0 0.525441 -1.481731 -0.105337 5 7 0 -3.728883 0.583453 0.549811 6 7 0 -2.644719 0.985289 -1.536109 7 6 0 3.642707 1.910322 -0.012624 8 6 0 3.599137 0.535409 0.678408 9 6 0 -0.881072 -1.889532 0.189705 10 6 0 -4.476431 2.427276 -0.846680 11 6 0 0.660759 0.001029 1.926999 12 6 0 -3.562633 1.265748 -0.587170 13 6 0 -2.915994 -0.454768 0.794612 14 6 0 2.507879 -0.359288 0.169587 15 6 0 1.255154 -0.579723 0.681650 16 6 0 -1.873426 -0.791055 -0.102201 17 6 0 1.178286 -1.932102 -1.170448 18 6 0 -1.825254 -0.026953 -1.268998 19 1 0 4.786393 3.481625 0.199341 20 1 0 -3.954467 -0.802053 2.470698 21 1 0 -2.997810 -2.118848 2.011892 22 1 0 3.806309 1.778335 -1.095017 23 1 0 2.674806 2.420930 0.116069 24 1 0 4.576044 0.056113 0.552628 25 1 0 3.470985 0.694683 1.753364 26 1 0 -1.055486 -2.798938 -0.394856 27 1 0 -0.903712 -2.170280 1.245123 28 1 0 -3.890672 3.330253 -1.048937 29 1 0 -5.077945 2.233790 -1.742229 30 1 0 -5.137499 2.596719 0.004069 31 1 0 -0.249226 0.567624 1.707550 32 1 0 0.404950 -0.779556 2.652560 33 1 0 1.374135 0.675313 2.402473 34 1 0 0.748003 -2.637077 -1.869037 35 1 0 -1.068956 -0.232727 -2.028771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5958116 0.1998641 0.1831400 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.4892766197 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70563471 A.U. after 12 cycles Convg = 0.4270D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137938 RMS 0.000032559 Step number 32 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D+00 RLast= 1.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00061 0.00243 0.00312 0.00579 Eigenvalues --- 0.01149 0.01182 0.01318 0.01470 0.01490 Eigenvalues --- 0.01757 0.01831 0.01922 0.02041 0.02082 Eigenvalues --- 0.02240 0.02357 0.02452 0.02661 0.03071 Eigenvalues --- 0.03556 0.04110 0.04719 0.05498 0.05711 Eigenvalues --- 0.05866 0.06016 0.06639 0.07300 0.07442 Eigenvalues --- 0.07516 0.07732 0.09642 0.10226 0.11060 Eigenvalues --- 0.12952 0.13542 0.13822 0.15748 0.15838 Eigenvalues --- 0.15956 0.16006 0.16016 0.16030 0.16061 Eigenvalues --- 0.16114 0.16258 0.16355 0.16876 0.20737 Eigenvalues --- 0.22096 0.22647 0.23165 0.23178 0.24270 Eigenvalues --- 0.24645 0.24971 0.25035 0.25364 0.25817 Eigenvalues --- 0.26605 0.27165 0.28296 0.30046 0.31060 Eigenvalues --- 0.32599 0.33817 0.34065 0.34284 0.34445 Eigenvalues --- 0.34516 0.34557 0.34593 0.34687 0.34694 Eigenvalues --- 0.34708 0.34746 0.34890 0.34951 0.35248 Eigenvalues --- 0.35558 0.35859 0.38496 0.40997 0.42099 Eigenvalues --- 0.42243 0.44051 0.44788 0.46720 0.50520 Eigenvalues --- 0.51083 0.51437 0.52217 0.53338 0.53922 Eigenvalues --- 0.55614 0.61201 0.62567 0.688881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15121 0.03536 -0.40607 -0.60341 0.82291 Cosine: 0.547 > 0.500 Length: 1.076 GDIIS step was calculated using 5 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00596027 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30696 -0.00004 0.00093 -0.00033 0.00060 3.30756 R2 3.19874 0.00002 0.00000 0.00002 0.00002 3.19876 R3 2.66393 -0.00006 -0.00038 0.00008 -0.00030 2.66363 R4 1.83242 -0.00001 -0.00001 -0.00001 -0.00001 1.83241 R5 2.60123 -0.00008 -0.00052 0.00022 -0.00031 2.60092 R6 1.91764 -0.00005 -0.00011 0.00001 -0.00009 1.91755 R7 1.91108 -0.00005 -0.00009 0.00001 -0.00008 1.91100 R8 2.82299 0.00004 -0.00081 0.00079 -0.00002 2.82298 R9 2.64929 -0.00002 0.00047 -0.00013 0.00033 2.64962 R10 2.50950 -0.00006 -0.00025 0.00002 -0.00023 2.50927 R11 2.52538 -0.00005 0.00011 -0.00016 -0.00005 2.52533 R12 2.53436 0.00003 -0.00008 0.00015 0.00007 2.53443 R13 2.55058 0.00005 -0.00016 0.00022 0.00006 2.55063 R14 2.51234 -0.00003 0.00018 -0.00023 -0.00005 2.51229 R15 2.90908 -0.00000 0.00024 -0.00014 0.00010 2.90918 R16 2.08364 0.00001 0.00014 -0.00006 0.00008 2.08372 R17 2.08223 0.00001 -0.00006 0.00004 -0.00001 2.08222 R18 2.83473 -0.00005 -0.00032 0.00010 -0.00023 2.83451 R19 2.07000 0.00003 0.00004 0.00001 0.00005 2.07005 R20 2.06778 -0.00001 0.00001 0.00004 0.00005 2.06783 R21 2.85131 -0.00007 -0.00016 -0.00009 -0.00024 2.85107 R22 2.06936 0.00001 0.00025 -0.00017 0.00008 2.06944 R23 2.06425 0.00003 0.00034 -0.00024 0.00010 2.06435 R24 2.83555 -0.00001 -0.00001 -0.00002 -0.00004 2.83551 R25 2.06956 -0.00001 0.00003 -0.00006 -0.00003 2.06953 R26 2.07118 0.00000 -0.00007 0.00008 0.00000 2.07119 R27 2.06101 0.00001 -0.00001 0.00003 0.00001 2.06102 R28 2.82921 -0.00002 -0.00003 -0.00004 -0.00007 2.82914 R29 2.06773 -0.00001 0.00003 -0.00001 0.00002 2.06775 R30 2.07112 0.00000 -0.00004 -0.00007 -0.00011 2.07101 R31 2.06113 0.00000 -0.00001 0.00004 0.00003 2.06117 R32 2.67535 -0.00001 0.00004 -0.00009 -0.00005 2.67531 R33 2.59114 0.00010 -0.00012 0.00009 -0.00004 2.59111 R34 2.63723 0.00004 -0.00015 0.00027 0.00012 2.63734 R35 2.04419 -0.00002 -0.00003 0.00001 -0.00003 2.04417 R36 2.06282 -0.00003 -0.00021 0.00011 -0.00010 2.06272 A1 1.58930 -0.00002 -0.00019 0.00000 -0.00019 1.58912 A2 1.90410 0.00001 0.00019 -0.00006 0.00013 1.90423 A3 1.96918 0.00000 0.00090 -0.00005 0.00087 1.97004 A4 2.07298 0.00001 0.00050 0.00016 0.00067 2.07364 A5 1.97497 0.00001 0.00077 0.00008 0.00087 1.97584 A6 2.15896 0.00001 -0.00013 0.00026 0.00013 2.15909 A7 2.12786 -0.00000 0.00016 -0.00019 -0.00003 2.12783 A8 1.99606 -0.00000 -0.00004 -0.00005 -0.00010 1.99596 A9 2.06592 -0.00001 -0.00011 0.00012 0.00001 2.06593 A10 2.02211 0.00002 0.00031 -0.00021 0.00009 2.02220 A11 1.83865 -0.00001 0.00014 -0.00009 0.00005 1.83870 A12 1.95842 0.00001 0.00002 -0.00003 -0.00001 1.95842 A13 1.96110 0.00001 0.00026 -0.00003 0.00023 1.96133 A14 1.91553 0.00000 -0.00020 0.00003 -0.00017 1.91536 A15 1.91409 0.00001 -0.00016 0.00009 -0.00006 1.91403 A16 1.87597 -0.00001 -0.00007 0.00003 -0.00004 1.87593 A17 1.98343 0.00005 0.00006 0.00012 0.00018 1.98361 A18 1.89021 -0.00004 -0.00034 0.00005 -0.00029 1.88992 A19 1.89051 0.00003 0.00010 -0.00006 0.00004 1.89055 A20 1.92715 0.00001 -0.00005 0.00002 -0.00002 1.92712 A21 1.91223 -0.00004 0.00021 -0.00010 0.00011 1.91234 A22 1.85557 -0.00000 0.00002 -0.00005 -0.00003 1.85554 A23 1.96306 0.00007 0.00074 -0.00011 0.00063 1.96370 A24 1.84547 -0.00004 0.00015 -0.00036 -0.00020 1.84527 A25 1.85511 -0.00001 0.00071 -0.00059 0.00012 1.85523 A26 1.97857 -0.00000 -0.00022 -0.00027 -0.00048 1.97809 A27 1.93949 -0.00003 -0.00072 0.00101 0.00029 1.93978 A28 1.87447 0.00001 -0.00063 0.00025 -0.00038 1.87409 A29 1.92246 -0.00001 -0.00012 0.00011 -0.00001 1.92245 A30 1.91653 -0.00000 0.00004 -0.00010 -0.00007 1.91646 A31 1.93316 0.00000 0.00000 0.00003 0.00003 1.93319 A32 1.86313 0.00000 0.00016 -0.00005 0.00011 1.86324 A33 1.91788 0.00001 -0.00029 0.00033 0.00005 1.91793 A34 1.90937 -0.00001 0.00022 -0.00032 -0.00011 1.90926 A35 1.94359 0.00001 0.00018 0.00008 0.00025 1.94384 A36 1.94665 0.00003 -0.00003 0.00030 0.00028 1.94692 A37 1.92064 -0.00001 -0.00010 -0.00017 -0.00028 1.92036 A38 1.88332 -0.00003 0.00020 -0.00038 -0.00017 1.88315 A39 1.88730 0.00001 0.00009 0.00005 0.00014 1.88745 A40 1.88007 -0.00001 -0.00035 0.00011 -0.00024 1.87983 A41 2.18546 -0.00000 -0.00014 0.00006 -0.00008 2.18538 A42 2.05624 0.00002 0.00013 -0.00002 0.00012 2.05636 A43 2.04140 -0.00001 0.00001 -0.00004 -0.00003 2.04136 A44 2.02561 -0.00001 0.00041 -0.00047 -0.00006 2.02556 A45 2.14495 -0.00000 -0.00060 0.00062 0.00002 2.14497 A46 2.11136 0.00001 0.00022 -0.00016 0.00006 2.11142 A47 2.09968 0.00013 -0.00038 0.00037 -0.00001 2.09967 A48 1.92604 0.00001 -0.00007 0.00005 -0.00002 1.92602 A49 2.25730 -0.00014 0.00045 -0.00042 0.00003 2.25734 A50 2.10583 0.00012 0.00012 0.00041 0.00053 2.10636 A51 1.94909 -0.00003 0.00001 -0.00000 0.00001 1.94910 A52 2.22812 -0.00010 -0.00014 -0.00040 -0.00053 2.22758 A53 2.13496 -0.00010 -0.00210 0.00177 -0.00033 2.13463 A54 2.13845 0.00009 0.00210 -0.00169 0.00040 2.13885 A55 2.00974 0.00001 -0.00000 -0.00007 -0.00007 2.00968 A56 1.96427 0.00004 0.00029 0.00000 0.00029 1.96456 A57 2.17358 -0.00004 -0.00023 -0.00006 -0.00029 2.17329 A58 2.14533 -0.00000 -0.00006 0.00006 -0.00000 2.14533 A59 2.16951 -0.00002 -0.00023 0.00020 -0.00003 2.16948 A60 2.01611 0.00001 -0.00009 0.00008 -0.00001 2.01609 A61 2.09744 0.00001 0.00033 -0.00029 0.00004 2.09748 D1 -3.12924 -0.00000 -0.00006 -0.00011 -0.00017 -3.12941 D2 -0.00522 0.00001 0.00036 -0.00014 0.00021 -0.00501 D3 0.00396 -0.00001 -0.00053 0.00032 -0.00021 0.00375 D4 -3.13391 -0.00000 -0.00044 0.00037 -0.00007 -3.13399 D5 3.12784 0.00003 0.00760 -0.00264 0.00496 3.13280 D6 1.04429 0.00004 0.00775 -0.00261 0.00514 1.04943 D7 -1.07207 0.00004 0.00764 -0.00260 0.00504 -1.06704 D8 0.13757 -0.00003 -0.00029 0.00043 0.00014 0.13771 D9 -3.05755 -0.00002 0.00017 0.00046 0.00063 -3.05692 D10 2.50913 0.00001 0.00275 0.00068 0.00342 2.51255 D11 -0.68599 0.00001 0.00320 0.00071 0.00391 -0.68208 D12 1.26753 -0.00002 0.00370 -0.00317 0.00052 1.26805 D13 -2.84749 -0.00001 0.00400 -0.00383 0.00017 -2.84732 D14 -0.85861 -0.00002 0.00367 -0.00396 -0.00029 -0.85890 D15 -1.84575 -0.00004 0.00428 -0.00410 0.00018 -1.84557 D16 0.32241 -0.00003 0.00459 -0.00475 -0.00017 0.32224 D17 2.31129 -0.00004 0.00425 -0.00488 -0.00063 2.31066 D18 0.04125 -0.00002 0.00065 -0.00114 -0.00049 0.04077 D19 -3.11758 -0.00002 0.00025 -0.00056 -0.00031 -3.11789 D20 -3.12672 -0.00000 0.00011 -0.00028 -0.00017 -3.12689 D21 -0.00237 -0.00000 -0.00029 0.00030 0.00001 -0.00236 D22 3.11401 0.00003 0.00003 0.00044 0.00047 3.11448 D23 -0.03123 0.00002 -0.00005 0.00039 0.00033 -0.03090 D24 -0.00173 0.00001 0.00057 -0.00041 0.00016 -0.00157 D25 3.13621 0.00000 0.00048 -0.00046 0.00002 3.13624 D26 0.01754 0.00001 -0.00011 0.00037 0.00026 0.01780 D27 -3.13871 0.00002 0.00009 0.00018 0.00027 -3.13845 D28 3.13090 0.00001 -0.00007 0.00043 0.00035 3.13126 D29 0.04173 -0.00000 -0.00050 0.00037 -0.00012 0.04161 D30 -0.04249 -0.00001 0.00033 -0.00031 0.00002 -0.04247 D31 3.11365 -0.00002 0.00013 -0.00012 0.00001 3.11366 D32 0.00829 -0.00000 0.00006 -0.00050 -0.00044 0.00785 D33 -3.11561 -0.00001 -0.00061 0.00000 -0.00061 -3.11621 D34 3.12533 -0.00001 0.00191 -0.00052 0.00139 3.12672 D35 -1.00960 0.00001 0.00163 -0.00036 0.00127 -1.00834 D36 0.99597 -0.00001 0.00153 -0.00042 0.00110 0.99707 D37 -1.04603 -0.00001 0.00190 -0.00059 0.00132 -1.04471 D38 1.10223 0.00001 0.00163 -0.00043 0.00119 1.10342 D39 3.10780 -0.00000 0.00152 -0.00050 0.00103 3.10882 D40 1.01109 -0.00001 0.00160 -0.00048 0.00112 1.01221 D41 -3.12384 0.00000 0.00132 -0.00032 0.00100 -3.12285 D42 -1.11827 -0.00001 0.00122 -0.00039 0.00083 -1.11744 D43 1.43223 -0.00001 -0.00620 0.00403 -0.00216 1.43007 D44 -1.68806 -0.00002 -0.00669 0.00407 -0.00262 -1.69068 D45 -0.69565 0.00001 -0.00576 0.00386 -0.00189 -0.69755 D46 2.46724 -0.00000 -0.00625 0.00389 -0.00235 2.46489 D47 -2.73368 0.00003 -0.00588 0.00397 -0.00191 -2.73559 D48 0.42921 0.00002 -0.00637 0.00400 -0.00237 0.42684 D49 -2.35089 0.00000 -0.02374 0.01758 -0.00617 -2.35706 D50 0.78229 0.00001 -0.02385 0.01823 -0.00562 0.77667 D51 1.83967 0.00001 -0.02434 0.01833 -0.00602 1.83366 D52 -1.31033 0.00001 -0.02444 0.01898 -0.00547 -1.31580 D53 -0.27343 0.00002 -0.02284 0.01745 -0.00539 -0.27882 D54 2.85976 0.00003 -0.02294 0.01810 -0.00484 2.85491 D55 2.19293 0.00001 -0.00400 0.00466 0.00066 2.19360 D56 -0.96210 0.00002 -0.00381 0.00448 0.00067 -0.96143 D57 -2.04321 0.00001 -0.00385 0.00460 0.00074 -2.04246 D58 1.08495 0.00002 -0.00367 0.00442 0.00075 1.08570 D59 0.06755 0.00000 -0.00356 0.00415 0.00059 0.06814 D60 -3.08748 0.00001 -0.00337 0.00397 0.00060 -3.08689 D61 -1.05092 -0.00004 -0.00536 -0.00471 -0.01007 -1.06099 D62 2.11092 -0.00003 -0.00490 -0.00539 -0.01029 2.10063 D63 1.05417 -0.00004 -0.00500 -0.00492 -0.00993 1.04425 D64 -2.06718 -0.00004 -0.00454 -0.00561 -0.01014 -2.07732 D65 3.13967 -0.00005 -0.00552 -0.00471 -0.01023 3.12944 D66 0.01832 -0.00004 -0.00506 -0.00539 -0.01045 0.00788 D67 -0.02140 -0.00001 0.00025 -0.00049 -0.00024 -0.02164 D68 3.12803 -0.00001 0.00033 -0.00108 -0.00075 3.12727 D69 3.06411 -0.00000 0.00073 -0.00046 0.00027 3.06437 D70 -0.06965 -0.00001 0.00081 -0.00106 -0.00025 -0.06990 D71 0.00518 -0.00000 -0.00011 -0.00005 -0.00016 0.00502 D72 3.12803 -0.00000 -0.00054 0.00059 0.00004 3.12808 D73 3.12716 0.00001 0.00034 -0.00008 0.00026 3.12742 D74 -0.03318 0.00001 -0.00009 0.00056 0.00047 -0.03271 D75 -3.08921 0.00000 -0.00050 0.00054 0.00004 -3.08918 D76 0.03391 0.00001 0.00019 0.00002 0.00021 0.03412 D77 0.04453 0.00001 -0.00061 0.00116 0.00055 0.04508 D78 -3.11553 0.00001 0.00009 0.00063 0.00072 -3.11481 Item Value Threshold Converged? Maximum Force 0.000138 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.026504 0.010000 NO RMS Displacement 0.005960 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.754775 0.000000 3 N 6.721228 8.786354 0.000000 4 N 2.520551 5.887343 4.221685 0.000000 5 N 6.983939 8.681843 2.305357 4.776409 0.000000 6 N 5.847504 7.822439 4.127234 4.263802 2.384894 7 C 3.560695 1.409530 7.687177 4.608698 7.521871 8 C 2.821824 2.346391 7.051881 3.759125 7.336311 9 C 3.958630 7.181031 2.972098 1.493854 3.788620 10 C 8.129405 9.302697 4.733427 6.392503 2.430829 11 C 4.045363 4.987583 3.955893 2.519876 4.644029 12 C 6.837193 8.464165 3.532575 4.950201 1.336347 13 C 6.088330 8.222028 1.376349 3.704551 1.341162 14 C 1.750286 3.713751 5.969944 2.294810 6.324517 15 C 2.571566 4.694742 4.604957 1.402121 5.124569 16 C 4.789960 7.437925 2.452596 2.496731 2.399449 17 C 1.692712 6.012681 5.395737 1.327848 5.777915 18 C 4.733030 7.281794 3.667211 2.998330 2.702696 19 H 5.400328 0.969669 9.332908 6.549137 9.012927 20 H 7.700105 9.506351 1.014725 5.215714 2.379770 21 H 6.674037 9.152633 1.011260 4.159948 3.159041 22 H 3.249483 2.092265 8.125634 4.729913 7.814820 23 H 3.967121 2.093646 7.057385 4.462797 6.688705 24 H 2.933581 2.551916 7.924347 4.382134 8.327943 25 H 3.710759 2.546746 6.850454 4.107030 7.306834 26 H 4.181947 7.960258 3.567480 2.077891 4.411490 27 H 4.528202 7.393784 2.565048 2.083463 4.006221 28 H 8.085789 8.788756 5.437080 6.600504 3.182525 29 H 8.584204 10.069720 5.379035 6.919914 3.129756 30 H 8.880533 9.870277 4.666029 6.981526 2.517154 31 H 4.623741 5.459842 3.363607 2.848266 3.680290 32 H 4.616417 5.847735 3.605747 2.845505 4.829323 33 H 4.403105 4.250527 4.872051 3.415215 5.443441 34 H 2.471983 7.016329 5.666592 2.120018 6.021734 35 H 4.013774 6.941952 4.592952 2.790382 3.793439 6 7 8 9 10 6 N 0.000000 7 C 6.535561 0.000000 8 C 6.638839 1.539473 0.000000 9 C 3.788680 5.912882 5.117856 0.000000 10 C 2.430994 8.185806 8.437308 5.712706 0.000000 11 C 4.885349 4.038811 3.236352 2.995915 6.324333 12 C 1.349738 7.263540 7.312809 4.213065 1.500487 13 C 2.753041 7.028151 6.597346 2.561929 3.665436 14 C 5.590660 2.544138 1.499956 3.718630 7.591157 15 C 4.750138 3.520126 2.595618 2.553873 6.652687 16 C 2.409654 6.146045 5.686152 1.508721 4.205728 17 C 4.823513 4.709157 3.920025 2.468226 7.148930 18 C 1.329446 5.934046 5.788022 2.547472 3.637356 19 H 8.028773 1.954917 3.212402 7.809385 9.389060 20 H 4.579133 8.456652 7.889908 3.978318 4.659717 21 H 4.727647 8.035762 7.240973 2.800395 5.571010 22 H 6.515974 1.102656 2.175458 6.089671 8.320290 23 H 5.752599 1.101861 2.173885 5.591184 7.223977 24 H 7.573426 2.151297 1.095422 5.804519 9.466228 25 H 6.947094 2.150905 1.094246 5.297410 8.541680 26 H 4.261411 6.663903 5.825246 1.095098 6.262242 27 H 4.552093 6.239224 5.283958 1.092409 6.186723 28 H 2.699441 7.743487 8.182653 6.151163 1.095149 29 H 2.742811 8.900745 9.168821 6.192559 1.096025 30 H 3.344080 8.818047 9.008543 6.186866 1.090647 31 H 4.052993 4.455900 3.977435 2.965605 5.280661 32 H 5.463358 4.987735 3.983592 2.985492 6.800881 33 H 5.640274 3.541559 2.816929 4.070456 6.928834 34 H 4.975715 5.700830 4.968069 2.729506 7.348598 35 H 2.051582 5.547433 5.443324 2.775713 4.481420 11 12 13 14 15 11 C 0.000000 12 C 5.077431 0.000000 13 C 3.786852 2.299505 0.000000 14 C 2.574523 6.332447 5.465703 0.000000 15 C 1.497115 5.315003 4.179605 1.371155 0.000000 16 C 3.343459 2.705471 1.415712 4.412005 3.233247 17 C 3.687842 5.749627 4.776624 2.457098 2.294560 18 C 4.046196 2.270411 2.373001 4.575544 3.685312 19 H 5.667856 8.680419 8.679982 4.466007 5.404002 20 H 4.730199 3.712710 2.002447 6.883321 5.521718 21 H 4.239222 4.305273 2.063615 6.070708 4.719290 22 H 4.711264 7.411304 7.339680 2.802047 3.902514 23 H 3.635064 6.389926 6.334919 2.786325 3.369648 24 H 4.148349 8.310209 7.518713 2.143863 3.383103 25 H 2.898283 7.436674 6.566103 2.132312 2.771383 26 H 4.022906 4.779199 3.217665 4.355177 3.379872 27 H 2.763281 4.715177 2.682857 4.009710 2.740553 28 H 6.376277 2.140762 4.321569 7.489142 6.692167 29 H 7.169458 2.137092 4.282145 8.242715 7.342489 30 H 6.641912 2.145064 3.856551 8.203682 7.174367 31 H 1.094207 4.095528 3.015288 3.287191 2.152369 32 H 1.095930 5.507734 3.815206 3.283688 2.155868 33 H 1.090723 5.811647 4.730983 2.708573 2.132970 34 H 4.623836 5.955307 5.027187 3.527235 3.316009 35 H 4.317323 3.246859 3.381118 4.194042 3.581299 16 17 18 19 20 16 C 0.000000 17 C 3.428946 0.000000 18 C 1.395622 3.558226 0.000000 19 H 7.921204 6.648519 7.625538 0.000000 20 H 3.309379 6.395038 4.372938 10.013152 0.000000 21 H 2.737454 5.251614 4.063656 9.768952 1.691461 22 H 6.315354 4.546268 5.915523 2.354845 8.936036 23 H 5.576875 4.779982 5.305443 2.362882 7.756992 24 H 6.538710 4.297342 6.653935 3.450604 8.795885 25 H 5.849732 4.550387 6.136366 3.450787 7.621952 26 H 2.187336 2.518134 3.008731 8.598655 4.533940 27 H 2.158348 3.197695 3.429717 8.089395 3.561926 28 H 4.685102 7.310383 3.947596 8.775651 5.429558 29 H 4.702034 7.538116 3.989461 10.135227 5.313082 30 H 4.705723 7.861893 4.413148 9.977187 4.363908 31 H 2.794641 4.073400 3.420139 6.001745 4.047785 32 H 3.567144 4.065495 4.563432 6.591104 4.366472 33 H 4.360791 4.427181 4.922505 4.941255 5.548666 34 H 3.660643 1.081726 3.715463 7.617271 6.654639 35 H 2.161189 2.944519 1.091543 7.275235 5.375691 21 22 23 24 25 21 H 0.000000 22 H 8.440952 0.000000 23 H 7.520375 1.777625 0.000000 24 H 8.018153 2.504800 3.065421 0.000000 25 H 7.066404 3.065989 2.508611 1.752361 0.000000 26 H 3.159952 6.713951 6.438248 6.383948 6.108038 27 H 2.231002 6.577674 5.933199 5.954423 5.254241 28 H 6.314101 7.861689 6.737485 9.222579 8.307293 29 H 6.113753 8.924315 7.979367 10.161204 9.363600 30 H 5.555301 9.059642 7.827237 10.061898 8.993128 31 H 3.877126 5.070774 3.804500 4.981903 3.714876 32 H 3.713403 5.674634 4.677841 4.748733 3.525113 33 H 5.214137 4.405671 3.166681 3.745231 2.190844 34 H 5.413561 5.425094 5.765389 5.269944 5.624803 35 H 4.857952 5.348978 5.057377 6.207991 5.972738 26 27 28 29 30 26 H 0.000000 27 H 1.762722 0.000000 28 H 6.785013 6.665480 0.000000 29 H 6.581885 6.763838 1.758610 0.000000 30 H 6.776409 6.495297 1.789287 1.784547 0.000000 31 H 4.059234 2.864108 5.336104 6.167061 5.566482 32 H 3.931068 2.366101 6.994226 7.637826 7.003515 33 H 5.079368 3.823858 6.842014 7.835154 7.214212 34 H 2.334555 3.555550 7.605251 7.594597 8.096375 35 H 3.046178 3.807675 4.649121 4.715718 5.356397 31 32 33 34 35 31 H 0.000000 32 H 1.770695 0.000000 33 H 1.769244 1.765744 0.000000 34 H 4.908937 4.897729 5.441285 0.000000 35 H 3.903322 4.926975 5.138576 3.020663 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.738028 -1.284426 -1.298457 2 8 0 4.709134 2.599334 0.609169 3 7 0 -3.129703 -1.126972 1.975659 4 7 0 0.525111 -1.479990 -0.107687 5 7 0 -3.734260 0.579485 0.548358 6 7 0 -2.641924 0.994949 -1.530562 7 6 0 3.648366 1.907603 -0.009745 8 6 0 3.600705 0.532497 0.680752 9 6 0 -0.881713 -1.887408 0.186346 10 6 0 -4.478373 2.430546 -0.840455 11 6 0 0.662132 -0.000577 1.927586 12 6 0 -3.564207 1.268687 -0.583855 13 6 0 -2.920795 -0.458937 0.790575 14 6 0 2.508648 -0.359864 0.169899 15 6 0 1.255624 -0.580081 0.681272 16 6 0 -1.873952 -0.788513 -0.103707 17 6 0 1.177783 -1.928841 -1.173395 18 6 0 -1.822245 -0.017763 -1.266045 19 1 0 4.793227 3.477399 0.206442 20 1 0 -3.966264 -0.818572 2.460142 21 1 0 -3.002787 -2.129973 1.998642 22 1 0 3.812265 1.775407 -1.092109 23 1 0 2.681673 2.420608 0.118440 24 1 0 4.576918 0.051394 0.556257 25 1 0 3.471280 0.691632 1.755601 26 1 0 -1.056458 -2.795570 -0.400124 27 1 0 -0.904720 -2.170710 1.241130 28 1 0 -3.892917 3.335256 -1.035631 29 1 0 -5.076364 2.241131 -1.739231 30 1 0 -5.142860 2.594598 0.008695 31 1 0 -0.241498 0.576132 1.708157 32 1 0 0.396016 -0.782429 2.647970 33 1 0 1.380458 0.663885 2.409429 34 1 0 0.747048 -2.632036 -1.873477 35 1 0 -1.062944 -0.218399 -2.024117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5966027 0.1996278 0.1828969 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.2814463896 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70563464 A.U. after 10 cycles Convg = 0.5358D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000151078 RMS 0.000036171 Step number 33 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.49D-01 RLast= 3.11D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00004 0.00072 0.00165 0.00264 0.00642 Eigenvalues --- 0.01152 0.01195 0.01339 0.01480 0.01494 Eigenvalues --- 0.01723 0.01811 0.01910 0.02041 0.02112 Eigenvalues --- 0.02238 0.02362 0.02403 0.02670 0.03091 Eigenvalues --- 0.03524 0.04108 0.04729 0.05475 0.05726 Eigenvalues --- 0.05947 0.06190 0.06854 0.07305 0.07501 Eigenvalues --- 0.07514 0.07736 0.09639 0.10232 0.11096 Eigenvalues --- 0.13049 0.13642 0.13883 0.15587 0.15859 Eigenvalues --- 0.15968 0.16003 0.16011 0.16054 0.16101 Eigenvalues --- 0.16118 0.16235 0.16350 0.16882 0.20051 Eigenvalues --- 0.22079 0.22609 0.23044 0.23419 0.24240 Eigenvalues --- 0.24310 0.24941 0.25043 0.25453 0.25858 Eigenvalues --- 0.26074 0.27151 0.28362 0.29706 0.32215 Eigenvalues --- 0.33344 0.33786 0.34016 0.34290 0.34449 Eigenvalues --- 0.34510 0.34533 0.34576 0.34666 0.34694 Eigenvalues --- 0.34707 0.34750 0.34882 0.34996 0.35122 Eigenvalues --- 0.35675 0.36105 0.39550 0.41027 0.42179 Eigenvalues --- 0.42544 0.44046 0.44650 0.47371 0.50596 Eigenvalues --- 0.51297 0.51667 0.52661 0.53069 0.55174 Eigenvalues --- 0.61155 0.61565 0.62500 0.704321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.74920 -0.12721 -1.04764 0.42565 Cosine: 0.982 > 0.500 Length: 1.407 GDIIS step was calculated using 4 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.02647106 RMS(Int)= 0.00024138 Iteration 2 RMS(Cart)= 0.00037096 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30756 -0.00013 0.00085 -0.00009 0.00077 3.30833 R2 3.19876 0.00001 0.00010 0.00006 0.00016 3.19892 R3 2.66363 0.00002 -0.00029 -0.00003 -0.00032 2.66330 R4 1.83241 -0.00000 -0.00000 -0.00001 -0.00001 1.83240 R5 2.60092 -0.00009 0.00005 0.00039 0.00044 2.60136 R6 1.91755 -0.00004 -0.00002 0.00003 0.00001 1.91756 R7 1.91100 -0.00006 0.00002 0.00005 0.00007 1.91107 R8 2.82298 -0.00005 0.00070 0.00103 0.00172 2.82470 R9 2.64962 -0.00015 0.00041 0.00004 0.00045 2.65008 R10 2.50927 0.00001 -0.00026 -0.00007 -0.00033 2.50894 R11 2.52533 -0.00006 -0.00013 -0.00012 -0.00025 2.52508 R12 2.53443 0.00001 0.00020 0.00020 0.00040 2.53483 R13 2.55063 0.00004 0.00021 0.00024 0.00045 2.55108 R14 2.51229 -0.00001 -0.00027 -0.00027 -0.00054 2.51175 R15 2.90918 -0.00001 0.00016 0.00001 0.00017 2.90935 R16 2.08372 0.00001 0.00006 -0.00004 0.00002 2.08373 R17 2.08222 0.00001 -0.00001 0.00005 0.00004 2.08226 R18 2.83451 -0.00001 -0.00020 -0.00000 -0.00020 2.83430 R19 2.07005 0.00003 -0.00001 -0.00002 -0.00003 2.07002 R20 2.06783 -0.00004 0.00014 0.00005 0.00019 2.06802 R21 2.85107 -0.00005 -0.00036 -0.00028 -0.00064 2.85044 R22 2.06944 0.00002 -0.00008 -0.00018 -0.00026 2.06918 R23 2.06435 0.00002 -0.00017 -0.00028 -0.00044 2.06391 R24 2.83551 0.00000 -0.00009 -0.00006 -0.00015 2.83535 R25 2.06953 -0.00000 -0.00009 -0.00008 -0.00017 2.06936 R26 2.07119 0.00001 0.00006 0.00008 0.00014 2.07132 R27 2.06102 0.00000 0.00002 0.00001 0.00003 2.06105 R28 2.82914 -0.00001 -0.00009 -0.00004 -0.00014 2.82900 R29 2.06775 0.00004 0.00004 -0.00000 0.00004 2.06779 R30 2.07101 0.00001 -0.00018 -0.00013 -0.00031 2.07070 R31 2.06117 -0.00002 0.00007 0.00002 0.00009 2.06126 R32 2.67531 0.00002 -0.00021 -0.00017 -0.00037 2.67493 R33 2.59111 0.00012 -0.00017 0.00005 -0.00011 2.59099 R34 2.63734 -0.00002 0.00031 0.00029 0.00060 2.63794 R35 2.04417 -0.00000 -0.00004 -0.00002 -0.00006 2.04410 R36 2.06272 0.00001 -0.00005 0.00005 0.00001 2.06272 A1 1.58912 0.00001 -0.00026 -0.00005 -0.00031 1.58881 A2 1.90423 -0.00000 0.00016 0.00002 0.00018 1.90441 A3 1.97004 -0.00002 0.00011 -0.00085 -0.00074 1.96930 A4 2.07364 0.00002 -0.00014 -0.00086 -0.00100 2.07265 A5 1.97584 0.00000 0.00011 -0.00084 -0.00073 1.97511 A6 2.15909 -0.00010 -0.00002 0.00015 0.00014 2.15923 A7 2.12783 0.00006 0.00016 -0.00006 0.00010 2.12793 A8 1.99596 0.00004 -0.00015 -0.00007 -0.00022 1.99574 A9 2.06593 -0.00002 0.00013 0.00018 0.00031 2.06624 A10 2.02220 -0.00000 -0.00009 -0.00016 -0.00025 2.02195 A11 1.83870 -0.00002 0.00012 0.00003 0.00015 1.83885 A12 1.95842 0.00001 0.00007 0.00007 0.00013 1.95855 A13 1.96133 -0.00000 0.00007 -0.00001 0.00007 1.96140 A14 1.91536 0.00001 -0.00006 -0.00009 -0.00015 1.91521 A15 1.91403 0.00002 -0.00022 0.00004 -0.00018 1.91384 A16 1.87593 -0.00001 0.00001 -0.00004 -0.00003 1.87589 A17 1.98361 0.00003 0.00009 0.00005 0.00014 1.98375 A18 1.88992 -0.00003 -0.00018 -0.00005 -0.00023 1.88969 A19 1.89055 0.00002 -0.00011 -0.00005 -0.00016 1.89040 A20 1.92712 0.00001 -0.00003 0.00010 0.00008 1.92720 A21 1.91234 -0.00003 0.00018 -0.00001 0.00017 1.91251 A22 1.85554 -0.00001 0.00004 -0.00006 -0.00002 1.85553 A23 1.96370 -0.00010 -0.00016 -0.00037 -0.00053 1.96316 A24 1.84527 0.00000 -0.00016 -0.00041 -0.00057 1.84469 A25 1.85523 0.00004 -0.00045 -0.00052 -0.00097 1.85426 A26 1.97809 0.00011 -0.00036 -0.00022 -0.00058 1.97751 A27 1.93978 -0.00006 0.00114 0.00124 0.00237 1.94215 A28 1.87409 0.00000 -0.00007 0.00021 0.00014 1.87424 A29 1.92245 -0.00000 0.00007 0.00011 0.00018 1.92263 A30 1.91646 0.00001 -0.00020 -0.00014 -0.00034 1.91612 A31 1.93319 -0.00000 0.00004 0.00004 0.00008 1.93328 A32 1.86324 -0.00001 0.00009 -0.00000 0.00008 1.86332 A33 1.91793 0.00001 0.00033 0.00040 0.00073 1.91866 A34 1.90926 -0.00000 -0.00034 -0.00041 -0.00074 1.90852 A35 1.94384 -0.00004 0.00032 0.00010 0.00042 1.94426 A36 1.94692 0.00002 0.00038 0.00054 0.00092 1.94784 A37 1.92036 0.00002 -0.00039 -0.00029 -0.00068 1.91968 A38 1.88315 -0.00000 -0.00034 -0.00049 -0.00084 1.88231 A39 1.88745 0.00001 0.00019 0.00008 0.00027 1.88771 A40 1.87983 -0.00001 -0.00017 0.00005 -0.00012 1.87972 A41 2.18538 0.00003 -0.00005 -0.00005 -0.00009 2.18528 A42 2.05636 -0.00001 0.00009 0.00007 0.00016 2.05652 A43 2.04136 -0.00002 -0.00005 -0.00003 -0.00008 2.04129 A44 2.02556 0.00000 -0.00030 -0.00043 -0.00072 2.02483 A45 2.14497 0.00001 0.00041 0.00062 0.00103 2.14601 A46 2.11142 -0.00001 -0.00012 -0.00018 -0.00030 2.11111 A47 2.09967 0.00009 -0.00017 0.00027 0.00010 2.09977 A48 1.92602 -0.00000 -0.00004 0.00004 0.00000 1.92602 A49 2.25734 -0.00009 0.00021 -0.00031 -0.00010 2.25723 A50 2.10636 -0.00004 0.00049 0.00063 0.00112 2.10748 A51 1.94910 -0.00002 0.00009 -0.00000 0.00008 1.94918 A52 2.22758 0.00006 -0.00057 -0.00061 -0.00118 2.22640 A53 2.13463 -0.00012 0.00145 0.00203 0.00347 2.13811 A54 2.13885 0.00009 -0.00141 -0.00198 -0.00339 2.13546 A55 2.00968 0.00003 -0.00003 -0.00005 -0.00008 2.00959 A56 1.96456 -0.00003 0.00036 0.00009 0.00045 1.96501 A57 2.17329 0.00001 -0.00034 -0.00016 -0.00050 2.17279 A58 2.14533 0.00002 -0.00002 0.00007 0.00005 2.14538 A59 2.16948 -0.00003 0.00012 0.00020 0.00032 2.16980 A60 2.01609 0.00002 0.00012 0.00020 0.00032 2.01641 A61 2.09748 0.00001 -0.00023 -0.00039 -0.00062 2.09686 D1 -3.12941 0.00000 0.00005 0.00038 0.00043 -3.12898 D2 -0.00501 0.00000 0.00014 0.00004 0.00018 -0.00483 D3 0.00375 -0.00001 -0.00026 0.00026 -0.00000 0.00375 D4 -3.13399 -0.00001 0.00026 0.00043 0.00069 -3.13330 D5 3.13280 0.00003 0.00194 -0.00067 0.00126 3.13406 D6 1.04943 0.00002 0.00189 -0.00062 0.00127 1.05070 D7 -1.06704 0.00003 0.00178 -0.00061 0.00118 -1.06586 D8 0.13771 -0.00002 0.00099 0.00029 0.00128 0.13899 D9 -3.05692 -0.00001 0.00092 0.00050 0.00142 -3.05550 D10 2.51255 -0.00002 0.00115 -0.00314 -0.00199 2.51056 D11 -0.68208 -0.00001 0.00108 -0.00293 -0.00185 -0.68393 D12 1.26805 -0.00011 -0.00257 -0.00482 -0.00739 1.26066 D13 -2.84732 -0.00003 -0.00323 -0.00561 -0.00885 -2.85617 D14 -0.85890 -0.00001 -0.00358 -0.00578 -0.00936 -0.86826 D15 -1.84557 -0.00011 -0.00230 -0.00597 -0.00827 -1.85383 D16 0.32224 -0.00003 -0.00296 -0.00676 -0.00972 0.31252 D17 2.31066 -0.00001 -0.00331 -0.00693 -0.01023 2.30043 D18 0.04077 -0.00003 -0.00035 -0.00178 -0.00213 0.03863 D19 -3.11789 -0.00001 0.00004 -0.00054 -0.00050 -3.11840 D20 -3.12689 -0.00003 -0.00060 -0.00072 -0.00132 -3.12821 D21 -0.00236 -0.00001 -0.00021 0.00052 0.00031 -0.00205 D22 3.11448 0.00001 0.00007 0.00055 0.00063 3.11511 D23 -0.03090 0.00001 -0.00044 0.00039 -0.00006 -0.03095 D24 -0.00157 0.00001 0.00032 -0.00049 -0.00017 -0.00174 D25 3.13624 0.00001 -0.00020 -0.00066 -0.00086 3.13538 D26 0.01780 0.00000 0.00036 0.00025 0.00061 0.01841 D27 -3.13845 0.00001 0.00001 -0.00035 -0.00034 -3.13879 D28 3.13126 0.00000 0.00011 0.00078 0.00089 3.13215 D29 0.04161 -0.00000 0.00016 0.00055 0.00071 0.04232 D30 -0.04247 -0.00001 -0.00041 -0.00054 -0.00095 -0.04342 D31 3.11366 -0.00002 -0.00007 0.00006 -0.00001 3.11365 D32 0.00785 0.00001 -0.00006 0.00003 -0.00003 0.00783 D33 -3.11621 0.00001 -0.00044 -0.00030 -0.00074 -3.11696 D34 3.12672 -0.00001 0.00038 -0.00056 -0.00018 3.12653 D35 -1.00834 0.00000 0.00027 -0.00043 -0.00016 -1.00850 D36 0.99707 -0.00001 0.00017 -0.00055 -0.00038 0.99669 D37 -1.04471 -0.00001 0.00050 -0.00052 -0.00002 -1.04473 D38 1.10342 0.00001 0.00039 -0.00038 0.00001 1.10343 D39 3.10882 -0.00000 0.00029 -0.00050 -0.00021 3.10862 D40 1.01221 -0.00001 0.00034 -0.00059 -0.00025 1.01196 D41 -3.12285 0.00001 0.00023 -0.00046 -0.00023 -3.12307 D42 -1.11744 -0.00000 0.00013 -0.00058 -0.00045 -1.11788 D43 1.43007 -0.00000 -0.00213 0.00758 0.00545 1.43552 D44 -1.69068 -0.00000 -0.00223 0.00799 0.00575 -1.68493 D45 -0.69755 0.00000 -0.00193 0.00753 0.00559 -0.69195 D46 2.46489 0.00000 -0.00204 0.00793 0.00589 2.47078 D47 -2.73559 0.00002 -0.00208 0.00755 0.00547 -2.73013 D48 0.42684 0.00002 -0.00218 0.00795 0.00577 0.43261 D49 -2.35706 0.00004 0.01302 0.02105 0.03407 -2.32299 D50 0.77667 0.00004 0.01297 0.02069 0.03366 0.81033 D51 1.83366 0.00003 0.01361 0.02202 0.03563 1.86929 D52 -1.31580 0.00002 0.01356 0.02166 0.03522 -1.28058 D53 -0.27882 -0.00001 0.01312 0.02099 0.03411 -0.24471 D54 2.85491 -0.00002 0.01307 0.02063 0.03369 2.88860 D55 2.19360 0.00001 0.00509 0.00656 0.01164 2.20524 D56 -0.96143 0.00002 0.00477 0.00601 0.01077 -0.95066 D57 -2.04246 0.00000 0.00511 0.00653 0.01164 -2.03082 D58 1.08570 0.00001 0.00479 0.00598 0.01078 1.09648 D59 0.06814 0.00000 0.00460 0.00595 0.01055 0.07868 D60 -3.08689 0.00001 0.00428 0.00540 0.00968 -3.07721 D61 -1.06099 -0.00001 -0.01271 -0.01154 -0.02425 -1.08524 D62 2.10063 -0.00003 -0.01318 -0.01301 -0.02618 2.07445 D63 1.04425 -0.00003 -0.01267 -0.01173 -0.02440 1.01985 D64 -2.07732 -0.00005 -0.01314 -0.01319 -0.02633 -2.10365 D65 3.12944 -0.00001 -0.01289 -0.01151 -0.02440 3.10504 D66 0.00788 -0.00003 -0.01336 -0.01297 -0.02633 -0.01846 D67 -0.02164 -0.00001 -0.00053 -0.00152 -0.00205 -0.02369 D68 3.12727 -0.00000 -0.00048 -0.00117 -0.00165 3.12562 D69 3.06437 -0.00001 -0.00061 -0.00131 -0.00192 3.06246 D70 -0.06990 0.00000 -0.00056 -0.00096 -0.00152 -0.07141 D71 0.00502 0.00001 0.00001 -0.00031 -0.00030 0.00472 D72 3.12808 0.00002 0.00044 0.00105 0.00149 3.12957 D73 3.12742 0.00000 0.00010 -0.00068 -0.00058 3.12684 D74 -0.03271 0.00002 0.00054 0.00068 0.00122 -0.03149 D75 -3.08918 0.00000 0.00056 0.00101 0.00157 -3.08761 D76 0.03412 -0.00000 0.00096 0.00137 0.00233 0.03645 D77 0.04508 -0.00001 0.00052 0.00068 0.00120 0.04627 D78 -3.11481 -0.00001 0.00092 0.00104 0.00196 -3.11286 Item Value Threshold Converged? Maximum Force 0.000151 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.116692 0.010000 NO RMS Displacement 0.026488 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.757295 0.000000 3 N 6.704407 8.726675 0.000000 4 N 2.520856 5.886560 4.208457 0.000000 5 N 6.972506 8.638528 2.305214 4.767050 0.000000 6 N 5.857527 7.837081 4.127770 4.268124 2.384926 7 C 3.564421 1.409359 7.633348 4.607655 7.482004 8 C 2.822170 2.346469 7.003864 3.759210 7.303787 9 C 3.959799 7.180364 2.977384 1.494766 3.789767 10 C 8.124065 9.277317 4.733175 6.387755 2.430764 11 C 4.045379 4.981725 3.899246 2.520820 4.608707 12 C 6.834106 8.444671 3.532600 4.946465 1.336213 13 C 6.078411 8.184020 1.376579 3.695240 1.341377 14 C 1.750692 3.713723 5.933497 2.295025 6.300140 15 C 2.571873 4.692971 4.567841 1.402360 5.100508 16 C 4.792556 7.432394 2.453313 2.496764 2.399254 17 C 1.692797 6.013316 5.392834 1.327674 5.775294 18 C 4.748699 7.305059 3.667907 3.007443 2.702346 19 H 5.404290 0.969663 9.270675 6.547860 8.966068 20 H 7.680553 9.433752 1.014731 5.201445 2.378669 21 H 6.667228 9.103794 1.011297 4.152871 3.158229 22 H 3.254451 2.092213 8.079100 4.728473 7.777855 23 H 3.971674 2.093558 6.998357 4.460801 6.644514 24 H 2.932051 2.551936 7.881537 4.382943 8.298421 25 H 3.710377 2.546626 6.795559 4.107756 7.272557 26 H 4.181593 7.959193 3.595618 2.078144 4.421154 27 H 4.526777 7.395820 2.566454 2.083350 4.009932 28 H 8.071489 8.767288 5.441530 6.593290 3.186069 29 H 8.597845 10.069019 5.373530 6.923743 3.125462 30 H 8.864825 9.815420 4.666049 6.970818 2.517649 31 H 4.621139 5.431557 3.328040 2.858944 3.653441 32 H 4.620786 5.856338 3.522726 2.838335 4.772359 33 H 4.401688 4.250310 4.811316 3.415350 5.415879 34 H 2.471731 7.017316 5.679430 2.119858 6.029695 35 H 4.047698 6.999061 4.593465 2.810275 3.793116 6 7 8 9 10 6 N 0.000000 7 C 6.549179 0.000000 8 C 6.652642 1.539562 0.000000 9 C 3.786778 5.911790 5.118801 0.000000 10 C 2.431062 8.162377 8.420510 5.712227 0.000000 11 C 4.893301 4.031748 3.234657 2.998170 6.307492 12 C 1.349974 7.245179 7.299718 4.212699 1.500405 13 C 2.753405 6.992915 6.567353 2.563904 3.665676 14 C 5.602367 2.544239 1.499848 3.719742 7.579173 15 C 4.759177 3.517693 2.595404 2.554989 6.641338 16 C 2.409888 6.140753 5.683224 1.508385 4.205713 17 C 4.828409 4.710201 3.919937 2.468957 7.147575 18 C 1.329162 5.956592 5.809940 2.545080 3.637029 19 H 8.042654 1.954881 3.212538 7.807675 9.359857 20 H 4.578427 8.392233 7.833299 3.983310 4.658113 21 H 4.727470 7.993126 7.202109 2.807613 5.569912 22 H 6.526002 1.102664 2.175435 6.087968 8.295658 23 H 5.767829 1.101882 2.173845 5.588567 7.198951 24 H 7.585589 2.151193 1.095406 5.806582 9.449830 25 H 6.963946 2.150941 1.094347 5.299234 8.526616 26 H 4.248626 6.661946 5.826320 1.094961 6.260707 27 H 4.556039 6.240541 5.286489 1.092175 6.191831 28 H 2.695520 7.721046 8.168691 6.150144 1.095060 29 H 2.746877 8.901871 9.171104 6.191903 1.096097 30 H 3.344044 8.768629 8.969767 6.187041 1.090662 31 H 4.065304 4.427825 3.961265 2.987563 5.265281 32 H 5.446898 4.991719 3.996593 2.969270 6.763185 33 H 5.667842 3.542652 2.814137 4.072474 6.928041 34 H 4.977854 5.702366 4.967905 2.730062 7.352741 35 H 2.051536 5.603980 5.494388 2.771265 4.481439 11 12 13 14 15 11 C 0.000000 12 C 5.062314 0.000000 13 C 3.750466 2.299787 0.000000 14 C 2.573660 6.323057 5.442572 0.000000 15 C 1.497043 5.305298 4.155126 1.371094 0.000000 16 C 3.336730 2.705538 1.415514 4.410516 3.230018 17 C 3.688162 5.749632 4.775177 2.457079 2.294453 18 C 4.061812 2.270194 2.373039 4.595047 3.701999 19 H 5.659701 8.658081 8.639619 4.466074 5.401352 20 H 4.667494 3.711475 2.002181 6.841560 5.480843 21 H 4.188133 4.304583 2.063264 6.042871 4.688760 22 H 4.703812 7.392214 7.308063 2.802086 3.899627 23 H 3.624429 6.369740 6.295602 2.786221 3.365712 24 H 4.149310 8.297911 7.492245 2.143811 3.384138 25 H 2.898707 7.424928 6.533511 2.132414 2.772287 26 H 4.026735 4.777933 3.231769 4.356084 3.381305 27 H 2.772509 4.719634 2.684685 4.011333 2.743865 28 H 6.372263 2.140750 4.324625 7.476997 6.684343 29 H 7.158851 2.136829 4.279074 8.247308 7.342123 30 H 6.607179 2.145064 3.857144 8.175456 7.149178 31 H 1.094227 4.085209 2.994125 3.279106 2.152618 32 H 1.095767 5.470496 3.754921 3.291165 2.156332 33 H 1.090771 5.811366 4.699891 2.706573 2.132452 34 H 4.624458 5.960361 5.036563 3.527147 3.315945 35 H 4.353669 3.246884 3.380895 4.239113 3.619561 16 17 18 19 20 16 C 0.000000 17 C 3.432538 0.000000 18 C 1.395939 3.566632 0.000000 19 H 7.914402 6.649713 7.648287 0.000000 20 H 3.309422 6.391614 4.372554 9.936905 0.000000 21 H 2.738188 5.257517 4.064000 9.718385 1.691090 22 H 6.310058 4.547636 5.934817 2.355380 8.880270 23 H 5.569927 4.781143 5.329375 2.362523 7.686536 24 H 6.536908 4.296899 6.673940 3.450918 8.744823 25 H 5.847190 4.550190 6.160579 3.450432 7.556916 26 H 2.186528 2.516983 2.991914 8.596196 4.562678 27 H 2.159561 3.194684 3.432482 8.090593 3.563722 28 H 4.685267 7.299619 3.944741 8.749298 5.434041 29 H 4.701854 7.549955 3.991793 10.133343 5.304260 30 H 4.705644 7.856395 4.412694 9.916438 4.363139 31 H 2.804570 4.079809 3.444162 5.968960 4.003466 32 H 3.536404 4.061823 4.553624 6.595483 4.279437 33 H 4.362234 4.426296 4.954155 4.941894 5.478800 34 H 3.667019 1.081692 3.717782 7.619137 6.668806 35 H 2.161098 2.960273 1.091546 7.333216 5.375216 21 22 23 24 25 21 H 0.000000 22 H 8.406937 0.000000 23 H 7.472379 1.777626 0.000000 24 H 7.984930 2.504558 3.065277 0.000000 25 H 7.018559 3.065990 2.508638 1.752418 0.000000 26 H 3.196259 6.710788 6.434359 6.386604 6.110565 27 H 2.224231 6.577948 5.933637 5.957505 5.258188 28 H 6.316982 7.831693 6.716262 9.206653 8.300952 29 H 6.106952 8.927180 7.978974 10.164359 9.364363 30 H 5.555437 9.011790 7.774034 10.024881 8.953842 31 H 3.851392 5.043096 3.770429 4.969556 3.701434 32 H 3.632358 5.676595 4.673787 4.767718 3.542535 33 H 5.155306 4.407011 3.170573 3.740887 2.186407 34 H 5.435947 5.427167 5.767335 5.269116 5.624388 35 H 4.858037 5.401480 5.117218 6.254613 6.025351 26 27 28 29 30 26 H 0.000000 27 H 1.762516 0.000000 28 H 6.777182 6.676460 0.000000 29 H 6.578719 6.763436 1.758650 0.000000 30 H 6.782133 6.500275 1.789684 1.784148 0.000000 31 H 4.080662 2.899529 5.331031 6.158033 5.533737 32 H 3.921079 2.355539 6.973788 7.600412 6.950493 33 H 5.081190 3.827437 6.858818 7.842487 7.189534 34 H 2.332075 3.550675 7.595534 7.610945 8.101515 35 H 3.015700 3.809201 4.645338 4.719897 5.356115 31 32 33 34 35 31 H 0.000000 32 H 1.770039 0.000000 33 H 1.769470 1.765576 0.000000 34 H 4.918682 4.891662 5.440599 0.000000 35 H 3.943510 4.936887 5.193846 3.017139 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.741612 -1.298945 -1.282952 2 8 0 4.687539 2.622372 0.579438 3 7 0 -3.088007 -1.068118 2.020281 4 7 0 0.526281 -1.486284 -0.094705 5 7 0 -3.710731 0.599340 0.555423 6 7 0 -2.662749 0.943203 -1.559137 7 6 0 3.630737 1.917956 -0.031511 8 6 0 3.591942 0.549483 0.672782 9 6 0 -0.880287 -1.895879 0.202149 10 6 0 -4.473134 2.413070 -0.872071 11 6 0 0.653764 0.024175 1.919444 12 6 0 -3.561378 1.252831 -0.600479 13 6 0 -2.899314 -0.437718 0.811165 14 6 0 2.504964 -0.354565 0.172063 15 6 0 1.251659 -0.572604 0.683517 16 6 0 -1.874709 -0.801393 -0.095259 17 6 0 1.183387 -1.947333 -1.152232 18 6 0 -1.844469 -0.066872 -1.281940 19 1 0 4.765276 3.497292 0.168685 20 1 0 -3.912696 -0.739016 2.511461 21 1 0 -2.969385 -2.071219 2.069665 22 1 0 3.794509 1.775766 -1.112635 23 1 0 2.660916 2.426146 0.092325 24 1 0 4.570996 0.073246 0.552088 25 1 0 3.462682 0.718772 1.746202 26 1 0 -1.052411 -2.807340 -0.379704 27 1 0 -0.901047 -2.174008 1.258113 28 1 0 -3.886587 3.304210 -1.119029 29 1 0 -5.100384 2.195794 -1.744297 30 1 0 -5.110165 2.614400 -0.009979 31 1 0 -0.236836 0.615714 1.686535 32 1 0 0.364765 -0.748024 2.641173 33 1 0 1.378583 0.678194 2.405942 34 1 0 0.757509 -2.662374 -1.843175 35 1 0 -1.104359 -0.297292 -2.050455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5937517 0.2003434 0.1836755 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.7778393652 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70565786 A.U. after 12 cycles Convg = 0.4115D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000313978 RMS 0.000051885 Step number 34 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.80D+00 RLast= 1.12D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00001 0.00081 0.00100 0.00263 0.00644 Eigenvalues --- 0.01074 0.01188 0.01345 0.01478 0.01493 Eigenvalues --- 0.01672 0.01811 0.01918 0.02040 0.02139 Eigenvalues --- 0.02239 0.02364 0.02513 0.02709 0.03157 Eigenvalues --- 0.03510 0.04105 0.04719 0.05470 0.05728 Eigenvalues --- 0.05951 0.06122 0.06816 0.07279 0.07510 Eigenvalues --- 0.07573 0.07739 0.09630 0.10313 0.11136 Eigenvalues --- 0.13133 0.13605 0.13684 0.15664 0.15871 Eigenvalues --- 0.15987 0.16000 0.16012 0.16078 0.16108 Eigenvalues --- 0.16116 0.16324 0.16340 0.16924 0.19566 Eigenvalues --- 0.22087 0.22642 0.22981 0.23429 0.23933 Eigenvalues --- 0.24328 0.24933 0.25051 0.25413 0.25624 Eigenvalues --- 0.26457 0.27229 0.28622 0.30747 0.32223 Eigenvalues --- 0.33735 0.33963 0.34280 0.34343 0.34474 Eigenvalues --- 0.34502 0.34532 0.34630 0.34674 0.34695 Eigenvalues --- 0.34707 0.34751 0.34905 0.35112 0.35246 Eigenvalues --- 0.35998 0.38198 0.39402 0.41043 0.42189 Eigenvalues --- 0.43233 0.44064 0.44618 0.47810 0.50617 Eigenvalues --- 0.51322 0.51921 0.52657 0.53256 0.55474 Eigenvalues --- 0.61196 0.62190 0.66579 0.849271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.44259 1.92001 -0.56723 -2.05734 1.26197 Cosine: 0.911 > 0.500 Length: 0.642 GDIIS step was calculated using 5 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00804715 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00004437 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30833 -0.00031 0.00031 -0.00009 0.00022 3.30855 R2 3.19892 -0.00004 0.00003 0.00005 0.00008 3.19900 R3 2.66330 0.00011 -0.00021 -0.00004 -0.00025 2.66305 R4 1.83240 -0.00000 0.00000 -0.00002 -0.00002 1.83238 R5 2.60136 -0.00012 -0.00046 0.00043 -0.00003 2.60133 R6 1.91756 -0.00002 -0.00011 0.00004 -0.00007 1.91749 R7 1.91107 -0.00006 -0.00011 0.00005 -0.00006 1.91101 R8 2.82470 -0.00005 -0.00075 0.00119 0.00044 2.82514 R9 2.65008 -0.00027 0.00006 0.00010 0.00016 2.65024 R10 2.50894 0.00009 -0.00011 -0.00011 -0.00022 2.50872 R11 2.52508 -0.00002 -0.00005 -0.00015 -0.00020 2.52487 R12 2.53483 -0.00003 -0.00005 0.00026 0.00021 2.53504 R13 2.55108 0.00001 -0.00003 0.00029 0.00025 2.55133 R14 2.51175 0.00004 0.00009 -0.00028 -0.00020 2.51156 R15 2.90935 -0.00005 0.00007 -0.00001 0.00006 2.90941 R16 2.08373 -0.00000 0.00007 -0.00002 0.00005 2.08378 R17 2.08226 0.00000 -0.00002 0.00006 0.00004 2.08230 R18 2.83430 0.00003 -0.00015 -0.00002 -0.00017 2.83413 R19 2.07002 0.00003 0.00004 0.00002 0.00006 2.07007 R20 2.06802 -0.00008 0.00007 0.00001 0.00007 2.06809 R21 2.85044 -0.00002 -0.00011 -0.00032 -0.00043 2.85001 R22 2.06918 0.00001 0.00019 -0.00021 -0.00002 2.06916 R23 2.06391 0.00002 0.00031 -0.00032 -0.00000 2.06391 R24 2.83535 0.00002 -0.00000 -0.00005 -0.00005 2.83531 R25 2.06936 0.00000 0.00002 -0.00010 -0.00008 2.06928 R26 2.07132 0.00001 -0.00003 0.00010 0.00007 2.07139 R27 2.06105 0.00000 0.00002 0.00000 0.00002 2.06107 R28 2.82900 0.00002 -0.00010 -0.00002 -0.00012 2.82888 R29 2.06779 0.00003 0.00010 -0.00000 0.00010 2.06789 R30 2.07070 0.00001 0.00001 -0.00016 -0.00015 2.07055 R31 2.06126 -0.00003 0.00005 -0.00001 0.00004 2.06130 R32 2.67493 0.00004 0.00003 -0.00015 -0.00012 2.67482 R33 2.59099 0.00021 0.00004 0.00008 0.00013 2.59112 R34 2.63794 -0.00005 -0.00007 0.00030 0.00023 2.63817 R35 2.04410 0.00002 -0.00002 -0.00002 -0.00004 2.04406 R36 2.06272 0.00006 -0.00013 0.00008 -0.00005 2.06268 A1 1.58881 0.00005 -0.00010 -0.00003 -0.00013 1.58868 A2 1.90441 -0.00003 0.00012 0.00002 0.00014 1.90456 A3 1.96930 -0.00004 0.00124 -0.00120 0.00005 1.96935 A4 2.07265 0.00005 0.00105 -0.00119 -0.00013 2.07251 A5 1.97511 -0.00001 0.00125 -0.00124 0.00002 1.97513 A6 2.15923 0.00000 -0.00023 0.00019 -0.00004 2.15919 A7 2.12793 -0.00005 0.00022 -0.00009 0.00013 2.12806 A8 1.99574 0.00004 -0.00000 -0.00006 -0.00006 1.99567 A9 2.06624 -0.00003 -0.00017 0.00023 0.00006 2.06630 A10 2.02195 -0.00002 0.00016 -0.00018 -0.00002 2.02193 A11 1.83885 -0.00005 0.00002 0.00004 0.00006 1.83892 A12 1.95855 0.00001 0.00008 -0.00003 0.00004 1.95859 A13 1.96140 0.00000 0.00007 0.00006 0.00013 1.96153 A14 1.91521 0.00002 -0.00005 -0.00013 -0.00018 1.91503 A15 1.91384 0.00004 -0.00007 0.00015 0.00008 1.91392 A16 1.87589 -0.00002 -0.00005 -0.00008 -0.00013 1.87576 A17 1.98375 0.00001 0.00013 0.00017 0.00030 1.98405 A18 1.88969 -0.00001 -0.00036 -0.00001 -0.00037 1.88932 A19 1.89040 0.00002 0.00032 -0.00019 0.00013 1.89053 A20 1.92720 0.00001 -0.00001 0.00010 0.00009 1.92729 A21 1.91251 -0.00003 0.00004 -0.00004 0.00000 1.91251 A22 1.85553 -0.00001 -0.00013 -0.00005 -0.00018 1.85535 A23 1.96316 -0.00002 0.00044 -0.00049 -0.00004 1.96312 A24 1.84469 -0.00001 0.00032 -0.00058 -0.00026 1.84444 A25 1.85426 0.00004 0.00024 -0.00054 -0.00030 1.85396 A26 1.97751 0.00007 0.00036 -0.00015 0.00021 1.97772 A27 1.94215 -0.00008 -0.00106 0.00141 0.00035 1.94251 A28 1.87424 0.00001 -0.00027 0.00025 -0.00002 1.87421 A29 1.92263 0.00001 -0.00010 0.00012 0.00002 1.92265 A30 1.91612 0.00001 0.00008 -0.00014 -0.00006 1.91606 A31 1.93328 -0.00001 0.00001 0.00004 0.00004 1.93332 A32 1.86332 -0.00002 0.00003 -0.00002 0.00001 1.86333 A33 1.91866 0.00001 -0.00015 0.00048 0.00034 1.91899 A34 1.90852 -0.00000 0.00013 -0.00049 -0.00036 1.90816 A35 1.94426 -0.00007 0.00004 0.00000 0.00004 1.94430 A36 1.94784 0.00002 -0.00006 0.00076 0.00070 1.94854 A37 1.91968 0.00005 -0.00006 -0.00031 -0.00036 1.91932 A38 1.88231 0.00000 0.00008 -0.00057 -0.00049 1.88182 A39 1.88771 -0.00001 0.00017 0.00009 0.00026 1.88797 A40 1.87972 0.00000 -0.00017 0.00000 -0.00017 1.87955 A41 2.18528 0.00004 0.00005 -0.00007 -0.00002 2.18527 A42 2.05652 -0.00003 0.00002 0.00010 0.00012 2.05664 A43 2.04129 -0.00001 -0.00007 -0.00004 -0.00011 2.04117 A44 2.02483 0.00001 0.00033 -0.00057 -0.00024 2.02459 A45 2.14601 -0.00001 -0.00047 0.00083 0.00036 2.14637 A46 2.11111 0.00001 0.00013 -0.00023 -0.00010 2.11101 A47 2.09977 0.00003 0.00024 0.00028 0.00051 2.10028 A48 1.92602 0.00001 -0.00002 0.00003 0.00001 1.92603 A49 2.25723 -0.00005 -0.00021 -0.00031 -0.00052 2.25672 A50 2.10748 -0.00011 0.00015 0.00072 0.00087 2.10834 A51 1.94918 -0.00004 -0.00000 -0.00002 -0.00002 1.94916 A52 2.22640 0.00015 -0.00015 -0.00067 -0.00082 2.22558 A53 2.13811 -0.00016 -0.00185 0.00235 0.00050 2.13860 A54 2.13546 0.00014 0.00176 -0.00229 -0.00054 2.13492 A55 2.00959 0.00002 0.00010 -0.00006 0.00004 2.00963 A56 1.96501 -0.00007 0.00012 0.00009 0.00021 1.96522 A57 2.17279 0.00004 -0.00013 -0.00017 -0.00030 2.17249 A58 2.14538 0.00003 0.00000 0.00008 0.00009 2.14546 A59 2.16980 -0.00002 -0.00026 0.00024 -0.00001 2.16978 A60 2.01641 0.00000 -0.00005 0.00027 0.00021 2.01662 A61 2.09686 0.00001 0.00031 -0.00050 -0.00020 2.09666 D1 -3.12898 -0.00001 -0.00020 0.00028 0.00008 -3.12890 D2 -0.00483 -0.00001 0.00005 0.00017 0.00022 -0.00461 D3 0.00375 0.00000 -0.00046 0.00044 -0.00002 0.00373 D4 -3.13330 -0.00000 -0.00036 0.00036 -0.00000 -3.13330 D5 3.13406 0.00002 0.00483 0.00068 0.00551 3.13957 D6 1.05070 0.00002 0.00483 0.00083 0.00567 1.05637 D7 -1.06586 0.00003 0.00480 0.00092 0.00571 -1.06015 D8 0.13899 -0.00002 -0.00011 0.00034 0.00023 0.13922 D9 -3.05550 -0.00002 -0.00027 0.00089 0.00062 -3.05487 D10 2.51056 -0.00002 0.00471 -0.00454 0.00017 2.51073 D11 -0.68393 -0.00002 0.00455 -0.00399 0.00056 -0.68337 D12 1.26066 -0.00010 0.00058 -0.00637 -0.00579 1.25487 D13 -2.85617 -0.00003 0.00153 -0.00726 -0.00573 -2.86190 D14 -0.86826 -0.00001 0.00146 -0.00747 -0.00600 -0.87427 D15 -1.85383 -0.00011 0.00097 -0.00798 -0.00701 -1.86085 D16 0.31252 -0.00005 0.00192 -0.00887 -0.00696 0.30557 D17 2.30043 -0.00002 0.00185 -0.00908 -0.00723 2.29321 D18 0.03863 -0.00006 0.00012 -0.00248 -0.00236 0.03627 D19 -3.11840 -0.00003 -0.00035 -0.00043 -0.00078 -3.11918 D20 -3.12821 -0.00004 -0.00024 -0.00098 -0.00122 -3.12943 D21 -0.00205 -0.00002 -0.00071 0.00107 0.00036 -0.00169 D22 3.11511 0.00002 0.00039 0.00053 0.00093 3.11603 D23 -0.03095 0.00003 0.00030 0.00061 0.00091 -0.03005 D24 -0.00174 0.00001 0.00075 -0.00094 -0.00019 -0.00193 D25 3.13538 0.00001 0.00066 -0.00087 -0.00021 3.13517 D26 0.01841 0.00000 0.00029 0.00010 0.00039 0.01880 D27 -3.13879 0.00001 0.00079 -0.00069 0.00010 -3.13868 D28 3.13215 -0.00001 -0.00066 0.00135 0.00069 3.13285 D29 0.04232 0.00000 -0.00048 0.00077 0.00029 0.04261 D30 -0.04342 -0.00001 -0.00003 -0.00056 -0.00058 -0.04400 D31 3.11365 -0.00002 -0.00053 0.00023 -0.00030 3.11335 D32 0.00783 0.00000 -0.00005 0.00014 0.00009 0.00792 D33 -3.11696 0.00002 0.00009 -0.00041 -0.00031 -3.11727 D34 3.12653 -0.00001 0.00096 -0.00035 0.00061 3.12715 D35 -1.00850 0.00000 0.00077 -0.00011 0.00065 -1.00784 D36 0.99669 0.00000 0.00059 -0.00027 0.00032 0.99701 D37 -1.04473 -0.00002 0.00104 -0.00044 0.00060 -1.04413 D38 1.10343 -0.00000 0.00084 -0.00020 0.00064 1.10407 D39 3.10862 -0.00001 0.00067 -0.00036 0.00031 3.10892 D40 1.01196 -0.00001 0.00090 -0.00053 0.00038 1.01233 D41 -3.12307 0.00001 0.00071 -0.00029 0.00042 -3.12266 D42 -1.11788 0.00001 0.00053 -0.00045 0.00008 -1.11780 D43 1.43552 0.00000 -0.00158 0.00582 0.00423 1.43975 D44 -1.68493 0.00001 -0.00189 0.00594 0.00405 -1.68088 D45 -0.69195 -0.00000 -0.00119 0.00563 0.00444 -0.68751 D46 2.47078 0.00000 -0.00150 0.00576 0.00426 2.47504 D47 -2.73013 0.00002 -0.00106 0.00566 0.00460 -2.72552 D48 0.43261 0.00003 -0.00137 0.00579 0.00442 0.43703 D49 -2.32299 0.00004 -0.01761 0.02373 0.00611 -2.31688 D50 0.81033 0.00003 -0.01720 0.02296 0.00576 0.81609 D51 1.86929 0.00002 -0.01862 0.02494 0.00633 1.87561 D52 -1.28058 0.00002 -0.01821 0.02418 0.00597 -1.27461 D53 -0.24471 0.00001 -0.01774 0.02368 0.00595 -0.23877 D54 2.88860 0.00001 -0.01733 0.02292 0.00559 2.89420 D55 2.20524 0.00001 -0.00333 0.00791 0.00458 2.20982 D56 -0.95066 0.00002 -0.00287 0.00719 0.00432 -0.94634 D57 -2.03082 0.00000 -0.00331 0.00788 0.00457 -2.02625 D58 1.09648 0.00001 -0.00285 0.00715 0.00431 1.10078 D59 0.07868 0.00000 -0.00309 0.00720 0.00412 0.08280 D60 -3.07721 0.00001 -0.00262 0.00648 0.00385 -3.07336 D61 -1.08524 -0.00001 -0.00176 -0.01469 -0.01644 -1.10168 D62 2.07445 -0.00003 -0.00121 -0.01710 -0.01830 2.05614 D63 1.01985 -0.00003 -0.00167 -0.01489 -0.01656 1.00329 D64 -2.10365 -0.00006 -0.00112 -0.01730 -0.01842 -2.12207 D65 3.10504 0.00001 -0.00196 -0.01460 -0.01656 3.08848 D66 -0.01846 -0.00001 -0.00141 -0.01701 -0.01842 -0.03688 D67 -0.02369 0.00000 0.00095 -0.00239 -0.00144 -0.02514 D68 3.12562 0.00000 0.00056 -0.00167 -0.00111 3.12451 D69 3.06246 -0.00001 0.00078 -0.00182 -0.00103 3.06142 D70 -0.07141 -0.00001 0.00039 -0.00110 -0.00070 -0.07212 D71 0.00472 0.00002 0.00034 -0.00070 -0.00036 0.00436 D72 3.12957 0.00004 -0.00016 0.00154 0.00137 3.13094 D73 3.12684 0.00001 0.00063 -0.00082 -0.00018 3.12666 D74 -0.03149 0.00004 0.00013 0.00142 0.00155 -0.02994 D75 -3.08761 0.00000 -0.00051 0.00135 0.00084 -3.08677 D76 0.03645 -0.00001 -0.00066 0.00193 0.00127 0.03771 D77 0.04627 0.00000 -0.00013 0.00065 0.00052 0.04679 D78 -3.11286 -0.00001 -0.00029 0.00123 0.00094 -3.11191 Item Value Threshold Converged? Maximum Force 0.000314 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.038619 0.010000 NO RMS Displacement 0.008047 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.759369 0.000000 3 N 6.702106 8.715932 0.000000 4 N 2.520977 5.886075 4.206302 0.000000 5 N 6.972633 8.626254 2.305120 4.765117 0.000000 6 N 5.863133 7.833028 4.127815 4.268704 2.384940 7 C 3.567735 1.409224 7.623540 4.607063 7.470903 8 C 2.822609 2.346446 6.995209 3.759101 7.294574 9 C 3.960173 7.179618 2.978244 1.495000 3.789761 10 C 8.126444 9.264487 4.733050 6.386427 2.430739 11 C 4.045310 4.977229 3.889426 2.521458 4.594448 12 C 6.836677 8.434702 3.532473 4.945477 1.336105 13 C 6.078081 8.174644 1.376562 3.693416 1.341488 14 C 1.750810 3.713731 5.927413 2.295133 6.294169 15 C 2.572033 4.691740 4.561321 1.402446 5.093041 16 C 4.794807 7.428756 2.453483 2.496734 2.399226 17 C 1.692840 6.014064 5.392767 1.327559 5.777534 18 C 4.754870 7.304397 3.668103 3.009078 2.702346 19 H 5.408730 0.969655 9.257081 6.546738 8.950517 20 H 7.677878 9.420459 1.014693 5.199046 2.378493 21 H 6.665788 9.095763 1.011264 4.151727 3.158126 22 H 3.258644 2.092145 8.070358 4.727438 7.767832 23 H 3.976015 2.093547 6.987659 4.460044 6.632188 24 H 2.931266 2.551336 7.874167 4.383536 8.290394 25 H 3.709951 2.546929 6.785516 4.107730 7.262179 26 H 4.181095 7.958389 3.600282 2.078145 4.423072 27 H 4.525590 7.396817 2.566747 2.083326 4.010257 28 H 8.072103 8.754433 5.443198 6.591193 3.187406 29 H 8.605092 10.061600 5.371345 6.924705 3.123816 30 H 8.864291 9.796209 4.666179 6.968028 2.517915 31 H 4.618907 5.411587 3.337749 2.866063 3.647656 32 H 4.623926 5.861409 3.491530 2.833659 4.738691 33 H 4.400769 4.249919 4.802035 3.415325 5.408965 34 H 2.471573 7.018318 5.682310 2.119788 6.035933 35 H 4.058013 7.004673 4.593561 2.814059 3.793100 6 7 8 9 10 6 N 0.000000 7 C 6.545631 0.000000 8 C 6.650511 1.539593 0.000000 9 C 3.786275 5.910790 5.118804 0.000000 10 C 2.431069 8.151160 8.411728 5.711893 0.000000 11 C 4.884089 4.026104 3.233038 2.999357 6.292526 12 C 1.350108 7.236234 7.292747 4.212416 1.500379 13 C 2.753484 6.984233 6.560010 2.563999 3.665764 14 C 5.602135 2.544439 1.499757 3.720073 7.574092 15 C 4.756293 3.515951 2.595065 2.555245 6.634373 16 C 2.409897 6.137265 5.680824 1.508159 4.205667 17 C 4.834108 4.711484 3.919952 2.469155 7.151518 18 C 1.329058 5.956121 5.810536 2.544611 3.636937 19 H 8.036398 1.954851 3.212577 7.805529 9.343339 20 H 4.578274 8.380348 7.822849 3.984090 4.657834 21 H 4.727277 7.985830 7.195849 2.808785 5.569736 22 H 6.522516 1.102691 2.175349 6.086428 8.285369 23 H 5.763533 1.101903 2.173946 5.587054 7.186546 24 H 7.584171 2.150963 1.095436 5.807528 9.441884 25 H 6.961524 2.151094 1.094387 5.299422 8.516891 26 H 4.246698 6.660676 5.826630 1.094951 6.260851 27 H 4.556447 6.241111 5.287617 1.092173 6.192293 28 H 2.693858 7.709394 8.159843 6.149459 1.095016 29 H 2.748536 8.896057 9.166898 6.191829 1.096134 30 H 3.344034 8.751851 8.956052 6.186821 1.090674 31 H 4.056608 4.407504 3.949486 3.002460 5.250782 32 H 5.422330 4.993467 4.004980 2.957868 6.731307 33 H 5.669595 3.542686 2.812116 4.073235 6.923793 34 H 4.986598 5.704001 4.967901 2.730312 7.361113 35 H 2.051562 5.609723 5.500568 2.770432 4.481469 11 12 13 14 15 11 C 0.000000 12 C 5.049040 0.000000 13 C 3.739228 2.299832 0.000000 14 C 2.573143 6.319058 5.437601 0.000000 15 C 1.496979 5.299250 4.148784 1.371161 0.000000 16 C 3.330751 2.705523 1.415452 4.409423 3.227285 17 C 3.688403 5.753573 4.776661 2.457039 2.294384 18 C 4.056379 2.270207 2.373116 4.596875 3.701330 19 H 5.651633 8.645030 8.627562 4.466196 5.398728 20 H 4.655899 3.711172 2.002167 6.834382 5.473401 21 H 4.182233 4.304366 2.063143 6.038646 4.684307 22 H 4.697694 7.383981 7.300175 2.801956 3.897348 23 H 3.616391 6.359646 6.285934 2.786752 3.363347 24 H 4.149822 8.291912 7.486136 2.143818 3.384858 25 H 2.898452 7.417180 6.525198 2.132364 2.772471 26 H 4.029145 4.778058 3.234222 4.356431 3.381966 27 H 2.778720 4.720032 2.684703 4.012241 2.745867 28 H 6.358820 2.140707 4.325687 7.471461 6.677592 29 H 7.145827 2.136791 4.277963 8.246267 7.337939 30 H 6.588719 2.145082 3.857460 8.166687 7.139275 31 H 1.094278 4.074772 2.996977 3.273317 2.152631 32 H 1.095686 5.439857 3.723374 3.296467 2.156708 33 H 1.090792 5.808106 4.693694 2.705519 2.132151 34 H 4.624921 5.968242 5.041287 3.527060 3.315907 35 H 4.352759 3.246990 3.380849 4.245757 3.623020 16 17 18 19 20 16 C 0.000000 17 C 3.435580 0.000000 18 C 1.396062 3.572688 0.000000 19 H 7.908841 6.651467 7.645953 0.000000 20 H 3.309470 6.391594 4.372552 9.920283 0.000000 21 H 2.738224 5.257888 4.063959 9.707841 1.691043 22 H 6.306600 4.549067 5.934078 2.357369 8.869783 23 H 5.565733 4.783048 5.328328 2.360655 7.673640 24 H 6.535504 4.296818 6.675220 3.451683 8.735664 25 H 5.844492 4.549721 6.161050 3.449468 7.544714 26 H 2.186464 2.516021 2.989246 8.594192 4.567474 27 H 2.159610 3.192632 3.432859 8.089987 3.564033 28 H 4.685096 7.301603 3.943456 8.732489 5.436137 29 H 4.701900 7.557521 3.992879 10.122897 5.301105 30 H 4.705648 7.858778 4.412608 9.892820 4.363351 31 H 2.810193 4.083925 3.442267 5.943550 4.009839 32 H 3.513366 4.059607 4.533501 6.595628 4.246988 33 H 4.361686 4.425679 4.957681 4.939618 5.467754 34 H 3.672143 1.081672 3.725837 7.621580 6.672201 35 H 2.161069 2.968793 1.091521 7.337974 5.375118 21 22 23 24 25 21 H 0.000000 22 H 8.400602 0.000000 23 H 7.464095 1.777577 0.000000 24 H 7.980122 2.504387 3.065183 0.000000 25 H 7.010906 3.066051 2.508842 1.752357 0.000000 26 H 3.202175 6.708644 6.432327 6.388164 6.111363 27 H 2.223327 6.577774 5.934030 5.959232 5.259738 28 H 6.318159 7.819821 6.704039 9.198011 8.292327 29 H 6.104670 8.922852 7.971776 10.161278 9.358551 30 H 5.555961 8.996563 7.755807 10.012149 8.938629 31 H 3.866087 5.022633 3.746100 4.960584 3.691744 32 H 3.607120 5.676900 4.669970 4.780630 3.553579 33 H 5.147075 4.407052 3.172304 3.738115 2.183373 34 H 5.438712 5.429116 5.769758 5.268858 5.623794 35 H 4.857774 5.406626 5.122660 6.261133 6.031428 26 27 28 29 30 26 H 0.000000 27 H 1.762491 0.000000 28 H 6.775606 6.678015 0.000000 29 H 6.578923 6.762955 1.758651 0.000000 30 H 6.783835 6.500661 1.789869 1.783962 0.000000 31 H 4.095191 2.923952 5.314791 6.145755 5.517423 32 H 3.914155 2.348362 6.945625 7.569379 6.914766 33 H 5.082012 3.829359 6.857907 7.840285 7.180023 34 H 2.330391 3.547555 7.601079 7.623064 8.109171 35 H 3.010393 3.809377 4.643684 4.721689 5.356068 31 32 33 34 35 31 H 0.000000 32 H 1.769696 0.000000 33 H 1.769696 1.765419 0.000000 34 H 4.925034 4.887925 5.440087 0.000000 35 H 3.943346 4.923878 5.201830 3.025945 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.746033 -1.308034 -1.273331 2 8 0 4.678612 2.631234 0.570279 3 7 0 -3.082240 -1.058852 2.026268 4 7 0 0.527083 -1.488715 -0.090564 5 7 0 -3.705682 0.602533 0.554977 6 7 0 -2.664009 0.933127 -1.564826 7 6 0 3.623831 1.921921 -0.038183 8 6 0 3.587811 0.556221 0.671684 9 6 0 -0.879820 -1.898429 0.205721 10 6 0 -4.469075 2.410324 -0.879462 11 6 0 0.647392 0.038615 1.912069 12 6 0 -3.558808 1.249705 -0.604666 13 6 0 -2.895356 -0.434808 0.813599 14 6 0 2.503863 -0.352913 0.173885 15 6 0 1.249221 -0.568600 0.683233 16 6 0 -1.874154 -0.804809 -0.094007 17 6 0 1.187982 -1.956915 -1.142426 18 6 0 -1.846649 -0.076804 -1.284906 19 1 0 4.751391 3.506533 0.159444 20 1 0 -3.905183 -0.725974 2.517755 21 1 0 -2.965192 -2.061869 2.080230 22 1 0 3.788475 1.775495 -1.118637 23 1 0 2.652726 2.428371 0.082865 24 1 0 4.568375 0.082334 0.553761 25 1 0 3.457312 0.729446 1.744366 26 1 0 -1.050871 -2.810760 -0.375063 27 1 0 -0.901007 -2.175245 1.262019 28 1 0 -3.881728 3.297742 -1.137480 29 1 0 -5.102758 2.187807 -1.745742 30 1 0 -5.100093 2.620127 -0.014958 31 1 0 -0.232633 0.642001 1.669324 32 1 0 0.340253 -0.727597 2.632563 33 1 0 1.376622 0.683292 2.404454 34 1 0 0.765151 -2.677555 -1.829380 35 1 0 -1.109773 -0.313187 -2.054683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5929418 0.2007045 0.1838162 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1439.9784029742 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70566684 A.U. after 10 cycles Convg = 0.5978D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000391445 RMS 0.000063233 Step number 35 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.02D+00 RLast= 5.15D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00000 0.00052 0.00092 0.00262 0.00613 Eigenvalues --- 0.00988 0.01185 0.01365 0.01462 0.01483 Eigenvalues --- 0.01645 0.01819 0.01884 0.02036 0.02087 Eigenvalues --- 0.02240 0.02383 0.02526 0.02734 0.03227 Eigenvalues --- 0.03517 0.04103 0.04731 0.05468 0.05717 Eigenvalues --- 0.05878 0.06040 0.06676 0.07260 0.07507 Eigenvalues --- 0.07613 0.07735 0.09597 0.10362 0.11008 Eigenvalues --- 0.12998 0.13308 0.13699 0.15387 0.15835 Eigenvalues --- 0.15980 0.15993 0.16010 0.16066 0.16091 Eigenvalues --- 0.16129 0.16318 0.16337 0.16883 0.17442 Eigenvalues --- 0.22060 0.22527 0.23003 0.23335 0.23839 Eigenvalues --- 0.24358 0.24939 0.25033 0.25212 0.25860 Eigenvalues --- 0.26308 0.27255 0.28371 0.29121 0.32242 Eigenvalues --- 0.33676 0.33898 0.34280 0.34348 0.34497 Eigenvalues --- 0.34512 0.34532 0.34595 0.34683 0.34699 Eigenvalues --- 0.34707 0.34750 0.34885 0.35032 0.35214 Eigenvalues --- 0.35881 0.38055 0.39219 0.41074 0.42131 Eigenvalues --- 0.43832 0.44152 0.44686 0.47454 0.50631 Eigenvalues --- 0.51322 0.51830 0.52514 0.53049 0.55470 Eigenvalues --- 0.61199 0.61942 0.67157 0.831611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.124 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.32423 -2.44415 1.32453 -0.20461 Cosine: 0.643 > 0.500 Length: 0.701 GDIIS step was calculated using 4 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.01049705 RMS(Int)= 0.00004165 Iteration 2 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30855 -0.00039 -0.00044 0.00009 -0.00035 3.30820 R2 3.19900 -0.00007 -0.00007 0.00004 -0.00002 3.19898 R3 2.66305 0.00018 -0.00004 -0.00002 -0.00006 2.66299 R4 1.83238 -0.00000 -0.00001 -0.00000 -0.00001 1.83237 R5 2.60133 -0.00011 -0.00059 0.00022 -0.00037 2.60095 R6 1.91749 0.00001 -0.00013 0.00002 -0.00011 1.91738 R7 1.91101 -0.00003 -0.00017 0.00003 -0.00015 1.91086 R8 2.82514 -0.00006 -0.00135 0.00125 -0.00010 2.82504 R9 2.65024 -0.00031 -0.00022 0.00015 -0.00007 2.65017 R10 2.50872 0.00017 0.00004 -0.00007 -0.00004 2.50869 R11 2.52487 0.00004 0.00000 -0.00019 -0.00019 2.52468 R12 2.53504 -0.00006 -0.00016 0.00031 0.00015 2.53519 R13 2.55133 -0.00004 -0.00015 0.00033 0.00018 2.55151 R14 2.51156 0.00008 0.00033 -0.00035 -0.00002 2.51153 R15 2.90941 -0.00007 -0.00009 0.00006 -0.00003 2.90938 R16 2.08378 -0.00001 0.00007 -0.00001 0.00006 2.08384 R17 2.08230 -0.00001 0.00001 -0.00000 0.00001 2.08230 R18 2.83413 0.00006 -0.00004 -0.00005 -0.00009 2.83404 R19 2.07007 0.00002 0.00012 -0.00004 0.00008 2.07015 R20 2.06809 -0.00010 -0.00010 0.00008 -0.00003 2.06806 R21 2.85001 0.00002 0.00009 -0.00040 -0.00030 2.84970 R22 2.06916 0.00000 0.00028 -0.00022 0.00006 2.06922 R23 2.06391 0.00001 0.00051 -0.00034 0.00017 2.06408 R24 2.83531 0.00003 0.00010 -0.00007 0.00003 2.83533 R25 2.06928 0.00001 0.00007 -0.00012 -0.00004 2.06924 R26 2.07139 0.00000 -0.00006 0.00011 0.00005 2.07144 R27 2.06107 -0.00000 -0.00000 0.00001 0.00001 2.06109 R28 2.82888 0.00005 -0.00002 0.00000 -0.00002 2.82886 R29 2.06789 0.00002 0.00009 0.00007 0.00016 2.06805 R30 2.07055 -0.00000 0.00012 -0.00025 -0.00013 2.07041 R31 2.06130 -0.00004 -0.00004 0.00005 0.00001 2.06131 R32 2.67482 0.00003 0.00025 -0.00026 -0.00000 2.67481 R33 2.59112 0.00020 0.00029 0.00001 0.00030 2.59142 R34 2.63817 -0.00008 -0.00034 0.00033 -0.00001 2.63817 R35 2.04406 0.00003 0.00002 -0.00001 0.00000 2.04407 R36 2.06268 0.00009 -0.00009 0.00010 0.00001 2.06269 A1 1.58868 0.00007 0.00014 -0.00010 0.00003 1.58871 A2 1.90456 -0.00004 0.00001 0.00001 0.00003 1.90458 A3 1.96935 -0.00006 0.00107 -0.00059 0.00048 1.96983 A4 2.07251 0.00007 0.00108 -0.00040 0.00068 2.07320 A5 1.97513 -0.00001 0.00102 -0.00037 0.00065 1.97579 A6 2.15919 0.00007 -0.00018 0.00019 0.00001 2.15920 A7 2.12806 -0.00011 0.00005 -0.00007 -0.00002 2.12804 A8 1.99567 0.00004 0.00014 -0.00010 0.00004 1.99571 A9 2.06630 -0.00003 -0.00026 0.00019 -0.00007 2.06623 A10 2.02193 -0.00003 0.00027 -0.00030 -0.00002 2.02191 A11 1.83892 -0.00006 -0.00008 0.00003 -0.00005 1.83886 A12 1.95859 0.00001 -0.00010 0.00010 0.00000 1.95859 A13 1.96153 0.00000 0.00015 -0.00008 0.00007 1.96160 A14 1.91503 0.00002 -0.00011 0.00003 -0.00009 1.91495 A15 1.91392 0.00004 0.00029 -0.00009 0.00021 1.91413 A16 1.87576 -0.00001 -0.00015 0.00001 -0.00014 1.87562 A17 1.98405 -0.00003 0.00028 -0.00005 0.00023 1.98428 A18 1.88932 0.00002 -0.00030 -0.00003 -0.00032 1.88900 A19 1.89053 0.00002 0.00036 -0.00012 0.00024 1.89077 A20 1.92729 0.00001 0.00003 0.00009 0.00012 1.92741 A21 1.91251 -0.00001 -0.00016 0.00007 -0.00009 1.91242 A22 1.85535 -0.00001 -0.00023 0.00003 -0.00020 1.85515 A23 1.96312 -0.00001 0.00067 -0.00078 -0.00012 1.96300 A24 1.84444 -0.00000 0.00026 -0.00025 0.00001 1.84445 A25 1.85396 0.00005 0.00072 -0.00066 0.00005 1.85401 A26 1.97772 0.00004 0.00083 -0.00012 0.00071 1.97843 A27 1.94251 -0.00008 -0.00213 0.00150 -0.00064 1.94187 A28 1.87421 0.00001 -0.00027 0.00024 -0.00003 1.87419 A29 1.92265 0.00002 -0.00018 0.00018 0.00001 1.92266 A30 1.91606 0.00000 0.00029 -0.00026 0.00003 1.91609 A31 1.93332 -0.00001 -0.00003 0.00005 0.00002 1.93334 A32 1.86333 -0.00002 -0.00006 -0.00002 -0.00008 1.86326 A33 1.91899 -0.00000 -0.00036 0.00058 0.00022 1.91921 A34 1.90816 0.00001 0.00034 -0.00055 -0.00021 1.90796 A35 1.94430 -0.00007 -0.00036 -0.00002 -0.00037 1.94393 A36 1.94854 0.00001 -0.00005 0.00080 0.00075 1.94929 A37 1.91932 0.00006 0.00023 -0.00036 -0.00013 1.91918 A38 1.88182 0.00002 0.00025 -0.00057 -0.00032 1.88150 A39 1.88797 -0.00003 0.00008 0.00002 0.00010 1.88807 A40 1.87955 0.00002 -0.00014 0.00011 -0.00003 1.87952 A41 2.18527 0.00004 0.00007 0.00006 0.00012 2.18539 A42 2.05664 -0.00004 0.00001 0.00002 0.00003 2.05667 A43 2.04117 0.00000 -0.00007 -0.00008 -0.00015 2.04103 A44 2.02459 0.00004 0.00048 -0.00044 0.00004 2.02463 A45 2.14637 -0.00005 -0.00068 0.00072 0.00004 2.14641 A46 2.11101 0.00001 0.00022 -0.00030 -0.00008 2.11093 A47 2.10028 -0.00007 0.00057 -0.00014 0.00043 2.10071 A48 1.92603 0.00003 0.00000 0.00006 0.00006 1.92609 A49 2.25672 0.00004 -0.00056 0.00007 -0.00049 2.25622 A50 2.10834 -0.00017 0.00000 0.00058 0.00058 2.10892 A51 1.94916 -0.00004 -0.00012 -0.00001 -0.00014 1.94902 A52 2.22558 0.00022 0.00012 -0.00054 -0.00042 2.22517 A53 2.13860 -0.00015 -0.00330 0.00252 -0.00078 2.13782 A54 2.13492 0.00013 0.00317 -0.00257 0.00061 2.13553 A55 2.00963 0.00002 0.00013 0.00004 0.00017 2.00980 A56 1.96522 -0.00010 -0.00016 0.00016 0.00000 1.96522 A57 2.17249 0.00007 0.00010 -0.00018 -0.00008 2.17241 A58 2.14546 0.00003 0.00006 0.00001 0.00008 2.14554 A59 2.16978 -0.00001 -0.00038 0.00025 -0.00013 2.16965 A60 2.01662 -0.00001 -0.00007 0.00027 0.00019 2.01682 A61 2.09666 0.00001 0.00045 -0.00051 -0.00007 2.09660 D1 -3.12890 -0.00001 -0.00041 0.00047 0.00006 -3.12884 D2 -0.00461 -0.00002 0.00013 -0.00022 -0.00008 -0.00469 D3 0.00373 0.00000 -0.00006 -0.00002 -0.00008 0.00364 D4 -3.13330 0.00000 -0.00079 0.00073 -0.00006 -3.13336 D5 3.13957 0.00000 0.00689 0.00077 0.00766 -3.13595 D6 1.05637 0.00001 0.00713 0.00067 0.00779 1.06416 D7 -1.06015 0.00001 0.00728 0.00064 0.00792 -1.05223 D8 0.13922 -0.00001 -0.00110 0.00086 -0.00024 0.13898 D9 -3.05487 -0.00003 -0.00064 0.00037 -0.00026 -3.05514 D10 2.51073 -0.00001 0.00315 -0.00092 0.00222 2.51295 D11 -0.68337 -0.00003 0.00361 -0.00141 0.00220 -0.68117 D12 1.25487 -0.00008 0.00072 -0.00794 -0.00723 1.24764 D13 -2.86190 -0.00004 0.00235 -0.00875 -0.00641 -2.86831 D14 -0.87427 -0.00001 0.00247 -0.00888 -0.00641 -0.88068 D15 -1.86085 -0.00009 0.00001 -0.00867 -0.00866 -1.86951 D16 0.30557 -0.00005 0.00164 -0.00948 -0.00784 0.29773 D17 2.29321 -0.00002 0.00176 -0.00961 -0.00784 2.28536 D18 0.03627 -0.00006 -0.00083 -0.00270 -0.00353 0.03275 D19 -3.11918 -0.00004 -0.00053 -0.00110 -0.00163 -3.12081 D20 -3.12943 -0.00005 -0.00017 -0.00202 -0.00219 -3.13162 D21 -0.00169 -0.00003 0.00013 -0.00042 -0.00029 -0.00198 D22 3.11603 0.00003 0.00062 0.00092 0.00154 3.11758 D23 -0.03005 0.00003 0.00133 0.00019 0.00152 -0.02853 D24 -0.00193 0.00002 -0.00002 0.00025 0.00023 -0.00170 D25 3.13517 0.00002 0.00069 -0.00048 0.00021 3.13538 D26 0.01880 -0.00000 -0.00011 0.00010 -0.00000 0.01880 D27 -3.13868 0.00001 0.00058 -0.00047 0.00011 -3.13858 D28 3.13285 -0.00002 -0.00001 0.00019 0.00018 3.13302 D29 0.04261 0.00000 -0.00044 0.00063 0.00020 0.04281 D30 -0.04400 -0.00000 0.00029 -0.00052 -0.00023 -0.04424 D31 3.11335 -0.00001 -0.00039 0.00005 -0.00034 3.11301 D32 0.00792 0.00000 0.00006 0.00022 0.00028 0.00820 D33 -3.11727 0.00002 0.00029 0.00010 0.00039 -3.11688 D34 3.12715 -0.00001 0.00130 -0.00068 0.00062 3.12777 D35 -1.00784 -0.00000 0.00130 -0.00061 0.00069 -1.00715 D36 0.99701 0.00001 0.00107 -0.00065 0.00042 0.99743 D37 -1.04413 -0.00002 0.00108 -0.00053 0.00055 -1.04358 D38 1.10407 -0.00001 0.00109 -0.00047 0.00062 1.10469 D39 3.10892 -0.00000 0.00085 -0.00051 0.00035 3.10927 D40 1.01233 0.00000 0.00101 -0.00055 0.00046 1.01279 D41 -3.12266 0.00001 0.00101 -0.00049 0.00053 -3.12213 D42 -1.11780 0.00002 0.00078 -0.00053 0.00025 -1.11755 D43 1.43975 0.00001 -0.00094 0.00429 0.00335 1.44310 D44 -1.68088 0.00003 -0.00162 0.00513 0.00351 -1.67737 D45 -0.68751 -0.00001 -0.00077 0.00429 0.00351 -0.68400 D46 2.47504 0.00001 -0.00145 0.00512 0.00368 2.47872 D47 -2.72552 0.00000 -0.00042 0.00416 0.00374 -2.72178 D48 0.43703 0.00002 -0.00109 0.00499 0.00390 0.44093 D49 -2.31688 0.00003 -0.03132 0.02628 -0.00504 -2.32191 D50 0.81609 0.00003 -0.03121 0.02550 -0.00571 0.81038 D51 1.87561 0.00002 -0.03275 0.02728 -0.00548 1.87014 D52 -1.27461 0.00002 -0.03265 0.02649 -0.00615 -1.28076 D53 -0.23877 0.00003 -0.03143 0.02594 -0.00549 -0.24425 D54 2.89420 0.00003 -0.03132 0.02516 -0.00616 2.88804 D55 2.20982 0.00001 -0.00683 0.00923 0.00239 2.21221 D56 -0.94634 0.00002 -0.00621 0.00870 0.00249 -0.94384 D57 -2.02625 0.00000 -0.00684 0.00916 0.00232 -2.02393 D58 1.10078 0.00001 -0.00621 0.00863 0.00242 1.10320 D59 0.08280 0.00000 -0.00624 0.00834 0.00210 0.08489 D60 -3.07336 0.00001 -0.00561 0.00781 0.00220 -3.07116 D61 -1.10168 -0.00001 0.00333 -0.01837 -0.01504 -1.11673 D62 2.05614 -0.00003 0.00298 -0.02025 -0.01727 2.03887 D63 1.00329 -0.00004 0.00336 -0.01855 -0.01519 0.98810 D64 -2.12207 -0.00006 0.00302 -0.02043 -0.01742 -2.13949 D65 3.08848 0.00003 0.00331 -0.01814 -0.01483 3.07365 D66 -0.03688 0.00001 0.00296 -0.02002 -0.01706 -0.05394 D67 -0.02514 0.00001 0.00034 -0.00110 -0.00076 -0.02590 D68 3.12451 0.00002 0.00022 -0.00036 -0.00014 3.12437 D69 3.06142 -0.00001 0.00083 -0.00162 -0.00078 3.06064 D70 -0.07212 -0.00001 0.00072 -0.00087 -0.00016 -0.07227 D71 0.00436 0.00004 -0.00017 0.00039 0.00022 0.00458 D72 3.13094 0.00005 0.00015 0.00213 0.00228 3.13323 D73 3.12666 0.00002 0.00046 -0.00038 0.00008 3.12673 D74 -0.02994 0.00003 0.00078 0.00136 0.00214 -0.02780 D75 -3.08677 0.00001 -0.00064 0.00117 0.00054 -3.08623 D76 0.03771 -0.00002 -0.00088 0.00130 0.00042 0.03813 D77 0.04679 0.00000 -0.00055 0.00045 -0.00010 0.04669 D78 -3.11191 -0.00002 -0.00080 0.00058 -0.00022 -3.11213 Item Value Threshold Converged? Maximum Force 0.000391 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.054272 0.010000 NO RMS Displacement 0.010497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.760789 0.000000 3 N 6.705528 8.725459 0.000000 4 N 2.520952 5.885631 4.208313 0.000000 5 N 6.977971 8.625651 2.305044 4.765888 0.000000 6 N 5.867618 7.818526 4.127668 4.267271 2.385011 7 C 3.570154 1.409194 7.632361 4.606505 7.471200 8 C 2.822749 2.346361 7.002266 3.758928 7.293693 9 C 3.960108 7.179030 2.977144 1.494946 3.789260 10 C 8.132810 9.254285 4.732933 6.386067 2.430687 11 C 4.045216 4.973563 3.897110 2.521830 4.584227 12 C 6.842200 8.426541 3.532238 4.945150 1.336004 13 C 6.081995 8.176712 1.376364 3.694435 1.341566 14 C 1.750626 3.713728 5.933229 2.295129 6.294844 15 C 2.572051 4.690740 4.566558 1.402410 5.090607 16 C 4.797266 7.425271 2.453337 2.496458 2.399237 17 C 1.692826 6.014594 5.393878 1.327540 5.782602 18 C 4.757652 7.291778 3.668017 3.007148 2.702498 19 H 5.412834 0.969648 9.263899 6.545462 8.946939 20 H 7.681904 9.431467 1.014634 5.201098 2.378817 21 H 6.665931 9.104488 1.011186 4.152498 3.158710 22 H 3.261852 2.092145 8.078244 4.726559 7.769717 23 H 3.979405 2.093572 6.997883 4.459571 6.632530 24 H 2.930562 2.550657 7.880462 4.383984 8.290000 25 H 3.709271 2.547237 6.792961 4.107477 7.259234 26 H 4.180291 7.957639 3.595617 2.078126 4.422073 27 H 4.524091 7.398418 2.565922 2.083385 4.008876 28 H 8.079570 8.741996 5.443945 6.590745 3.188065 29 H 8.610953 10.049178 5.370259 6.924215 3.122984 30 H 8.870606 9.789213 4.666293 6.967962 2.518014 31 H 4.616023 5.393573 3.367932 2.872034 3.647108 32 H 4.627157 5.866401 3.475931 2.829284 4.706415 33 H 4.400308 4.250533 4.811826 3.415147 5.406125 34 H 2.471516 7.019064 5.681379 2.119816 6.043171 35 H 4.058813 6.986001 4.593408 2.810428 3.793263 6 7 8 9 10 6 N 0.000000 7 C 6.532817 0.000000 8 C 6.639723 1.539575 0.000000 9 C 3.786345 5.910008 5.118573 0.000000 10 C 2.431049 8.143371 8.404137 5.711565 0.000000 11 C 4.862172 4.021237 3.232065 2.999969 6.272278 12 C 1.350201 7.229773 7.286446 4.212088 1.500394 13 C 2.753531 6.986582 6.561345 2.563307 3.665761 14 C 5.595573 2.544575 1.499709 3.720075 7.570507 15 C 4.745990 3.514458 2.594860 2.555172 6.626750 16 C 2.409801 6.134149 5.678011 1.507998 4.205529 17 C 4.841349 4.712426 3.919921 2.469075 7.158852 18 C 1.329047 5.944363 5.800717 2.544890 3.636921 19 H 8.018921 1.954836 3.212502 7.803295 9.329549 20 H 4.578533 8.390484 7.830605 3.983033 4.658215 21 H 4.727574 7.993311 7.202391 2.807210 5.570381 22 H 6.512755 1.102721 2.175292 6.085273 8.281223 23 H 5.748150 1.101906 2.174086 5.586245 7.177173 24 H 7.575633 2.150739 1.095479 5.807969 9.435737 25 H 6.947921 2.151244 1.094371 5.299162 8.505667 26 H 4.249425 6.659442 5.826824 1.094982 6.261852 27 H 4.555341 6.242390 5.288829 1.092264 6.190605 28 H 2.692854 7.700129 8.150619 6.148998 1.094994 29 H 2.749486 8.885978 9.158343 6.191871 1.096160 30 H 3.344020 8.747099 8.950414 6.186341 1.090681 31 H 4.032362 4.388854 3.938846 3.015892 5.230134 32 H 5.386867 4.995280 4.013198 2.946598 6.692925 33 H 5.655771 3.543487 2.811453 4.073299 6.912311 34 H 5.000682 5.705234 4.967880 2.730289 7.373761 35 H 2.051682 5.591570 5.486018 2.770980 4.481555 11 12 13 14 15 11 C 0.000000 12 C 5.030879 0.000000 13 C 3.735137 2.299764 0.000000 14 C 2.573011 6.316014 5.439549 0.000000 15 C 1.496969 5.292372 4.148716 1.371321 0.000000 16 C 3.322101 2.705375 1.415450 4.407965 3.223540 17 C 3.688626 5.760184 4.779940 2.456934 2.294366 18 C 4.037652 2.270261 2.373238 4.590225 3.691315 19 H 5.643502 8.633727 8.626971 4.466239 5.395940 20 H 4.663001 3.711380 2.002258 6.840637 5.478624 21 H 4.193902 4.304763 2.063303 6.043369 4.689829 22 H 4.692345 7.380379 7.303012 2.801844 3.895429 23 H 3.609331 6.351858 6.288735 2.787336 3.361461 24 H 4.150844 8.287007 7.487639 2.143891 3.385616 25 H 2.898775 7.407915 6.525490 2.132242 2.772585 26 H 4.031330 4.778902 3.232132 4.356592 3.382560 27 H 2.785316 4.718508 2.683630 4.013135 2.748081 28 H 6.335172 2.140711 4.326173 7.467098 6.668651 29 H 7.126143 2.136845 4.277409 8.241937 7.330007 30 H 6.570846 2.145116 3.857602 8.164441 7.133131 31 H 1.094364 4.058326 3.008620 3.267852 2.152422 32 H 1.095616 5.403487 3.696787 3.301783 2.157173 33 H 1.090797 5.798410 4.694752 2.705347 2.132049 34 H 4.625278 5.979535 5.045240 3.526940 3.315908 35 H 4.331998 3.247139 3.380925 4.234863 3.609586 16 17 18 19 20 16 C 0.000000 17 C 3.439074 0.000000 18 C 1.396058 3.578823 0.000000 19 H 7.903140 6.653057 7.631008 0.000000 20 H 3.309515 6.393072 4.372779 9.928450 0.000000 21 H 2.738092 5.255649 4.064075 9.713946 1.691293 22 H 6.304246 4.550139 5.924369 2.360076 8.879063 23 H 5.562177 4.784689 5.314515 2.357978 7.685414 24 H 6.533684 4.296781 6.667608 3.452840 8.742512 25 H 5.840574 4.549179 6.149328 3.447968 7.552780 26 H 2.186840 2.514849 2.992537 8.592057 4.562857 27 H 2.159087 3.190480 3.432203 8.089672 3.563046 28 H 4.684838 7.310010 3.942681 8.716472 5.437621 29 H 4.701889 7.564812 3.993611 10.106623 5.300176 30 H 4.705576 7.865460 4.412618 9.882220 4.364055 31 H 2.812111 4.086982 3.424254 5.919168 4.038380 32 H 3.487963 4.057914 4.502842 6.594870 4.230560 33 H 4.357885 4.425323 4.945822 4.937004 5.478105 34 H 3.678028 1.081675 3.738542 7.623875 6.671681 35 H 2.161030 2.975236 1.091527 7.317387 5.375265 21 22 23 24 25 21 H 0.000000 22 H 8.406264 0.000000 23 H 7.472929 1.777514 0.000000 24 H 7.985878 2.504296 3.065141 0.000000 25 H 7.018949 3.066137 2.509102 1.752250 0.000000 26 H 3.196054 6.706564 6.430708 6.389397 6.111984 27 H 2.223608 6.578355 5.935840 5.960517 5.261255 28 H 6.319188 7.815383 6.692771 9.190393 8.278568 29 H 6.104604 8.915927 7.959627 10.154488 9.346858 30 H 5.557073 8.995220 7.750265 10.007457 8.929394 31 H 3.899936 5.003632 3.723872 4.952502 3.683322 32 H 3.600578 5.677368 4.666605 4.793116 3.564260 33 H 5.158101 4.407805 3.174339 3.736908 2.181959 34 H 5.433249 5.430607 5.771810 5.268718 5.623174 35 H 4.857705 5.390198 5.101807 6.249534 6.015530 26 27 28 29 30 26 H 0.000000 27 H 1.762573 0.000000 28 H 6.776837 6.675758 0.000000 29 H 6.580515 6.762109 1.758603 0.000000 30 H 6.784137 6.498758 1.789995 1.783859 0.000000 31 H 4.108210 2.948131 5.286685 6.125780 5.502048 32 H 3.907943 2.342282 6.905480 7.532588 6.876763 33 H 5.082667 3.831580 6.843592 7.828887 7.170597 34 H 2.328393 3.544226 7.615444 7.636289 8.120211 35 H 3.015639 3.808977 4.642634 4.722954 5.356116 31 32 33 34 35 31 H 0.000000 32 H 1.769505 0.000000 33 H 1.769833 1.765348 0.000000 34 H 4.929991 4.884806 5.439740 0.000000 35 H 3.920698 4.896145 5.186636 3.042398 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.752175 -1.315834 -1.263797 2 8 0 4.673644 2.635133 0.570034 3 7 0 -3.091738 -1.072062 2.015435 4 7 0 0.527753 -1.489920 -0.090409 5 7 0 -3.708020 0.598175 0.551286 6 7 0 -2.655658 0.941552 -1.561273 7 6 0 3.621027 1.923128 -0.038962 8 6 0 3.584524 0.559501 0.674817 9 6 0 -0.879817 -1.899465 0.202648 10 6 0 -4.464285 2.414447 -0.876110 11 6 0 0.638247 0.051301 1.902592 12 6 0 -3.555366 1.252205 -0.603638 13 6 0 -2.898784 -0.440648 0.807766 14 6 0 2.503316 -0.352631 0.176689 15 6 0 1.246135 -0.565305 0.681452 16 6 0 -1.872852 -0.804825 -0.096854 17 6 0 1.193525 -1.963968 -1.136539 18 6 0 -1.839351 -0.069736 -1.283235 19 1 0 4.742196 3.511884 0.161591 20 1 0 -3.917006 -0.742531 2.505154 21 1 0 -2.973008 -2.075031 2.064947 22 1 0 3.788542 1.773589 -1.118577 23 1 0 2.649179 2.429134 0.077946 24 1 0 4.566184 0.086756 0.561115 25 1 0 3.450804 0.735480 1.746637 26 1 0 -1.050028 -2.811159 -0.379440 27 1 0 -0.903247 -2.177416 1.258696 28 1 0 -3.875776 3.302754 -1.128259 29 1 0 -5.095275 2.196151 -1.745458 30 1 0 -5.098192 2.620458 -0.012798 31 1 0 -0.230563 0.666344 1.648575 32 1 0 0.311852 -0.709287 2.620467 33 1 0 1.370405 0.686607 2.402761 34 1 0 0.773957 -2.688442 -1.821463 35 1 0 -1.098258 -0.301275 -2.050438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5930107 0.2010042 0.1837081 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.1531452516 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70566940 A.U. after 10 cycles Convg = 0.7998D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000361406 RMS 0.000060857 Step number 36 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.94D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.04718 0.00000 0.00056 0.00241 0.00450 Eigenvalues --- 0.00908 0.01035 0.01201 0.01263 0.01466 Eigenvalues --- 0.01487 0.01683 0.01908 0.01980 0.02023 Eigenvalues --- 0.02145 0.02244 0.02462 0.02659 0.02936 Eigenvalues --- 0.03506 0.03786 0.04327 0.05184 0.05383 Eigenvalues --- 0.05802 0.05859 0.06013 0.06579 0.07269 Eigenvalues --- 0.07513 0.07733 0.08263 0.09571 0.10474 Eigenvalues --- 0.11220 0.12521 0.13282 0.13664 0.15644 Eigenvalues --- 0.15899 0.15929 0.16003 0.16020 0.16021 Eigenvalues --- 0.16064 0.16104 0.16326 0.16484 0.17270 Eigenvalues --- 0.20419 0.22309 0.22806 0.22915 0.23130 Eigenvalues --- 0.24206 0.24587 0.24937 0.25091 0.25257 Eigenvalues --- 0.25791 0.26432 0.27309 0.28642 0.30605 Eigenvalues --- 0.32607 0.33776 0.33964 0.34258 0.34386 Eigenvalues --- 0.34465 0.34506 0.34528 0.34632 0.34692 Eigenvalues --- 0.34706 0.34717 0.34728 0.34802 0.34950 Eigenvalues --- 0.35765 0.37159 0.38413 0.40092 0.41106 Eigenvalues --- 0.42113 0.44028 0.44584 0.46379 0.50607 Eigenvalues --- 0.51085 0.51329 0.52012 0.52920 0.55117 Eigenvalues --- 0.61176 0.61458 0.67507 0.749961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.047178 Eigenvector: 1 R1 -0.21002 R2 -0.06831 R3 0.10474 R4 -0.00270 R5 -0.00652 R6 0.00370 R7 -0.01352 R8 -0.01249 R9 -0.07727 R10 0.03962 R11 0.02151 R12 -0.01840 R13 -0.02152 R14 0.02610 R15 0.02767 R16 -0.01374 R17 -0.02160 R18 -0.00436 R19 0.00222 R20 -0.11422 R21 0.03047 R22 -0.01156 R23 0.00337 R24 0.01855 R25 0.01024 R26 0.00061 R27 -0.00395 R28 0.05490 R29 -0.01970 R30 0.01407 R31 -0.06164 R32 0.04250 R33 0.16050 R34 -0.04359 R35 0.02124 R36 0.04632 A1 0.05562 A2 -0.04090 A3 -0.06069 A4 0.07931 A5 -0.01221 A6 0.07564 A7 -0.11430 A8 0.03932 A9 -0.01001 A10 -0.01649 A11 -0.04256 A12 0.02898 A13 0.00869 A14 0.03205 A15 -0.00533 A16 -0.02080 A17 -0.10016 A18 0.06709 A19 0.05557 A20 0.06056 A21 -0.03155 A22 -0.04782 A23 -0.01089 A24 0.00422 A25 0.05667 A26 -0.06021 A27 0.00180 A28 0.01664 A29 0.02170 A30 -0.00230 A31 0.00012 A32 -0.01673 A33 -0.01476 A34 0.01137 A35 -0.09041 A36 0.00439 A37 0.12379 A38 -0.00523 A39 -0.06821 A40 0.03465 A41 0.02254 A42 -0.01791 A43 -0.00438 A44 0.02311 A45 -0.01503 A46 -0.00868 A47 -0.23920 A48 0.01524 A49 0.22240 A50 -0.20938 A51 -0.06954 A52 0.27963 A53 -0.05310 A54 0.04627 A55 0.00699 A56 -0.04102 A57 0.02914 A58 0.01206 A59 0.00767 A60 -0.01715 A61 0.00726 D1 0.01788 D2 -0.06511 D3 0.06683 D4 0.02283 D5 -0.00028 D6 -0.02833 D7 -0.02870 D8 -0.10963 D9 -0.12282 D10 -0.11085 D11 -0.12404 D12 0.08151 D13 0.00257 D14 0.04792 D15 0.04678 D16 -0.03216 D17 0.01319 D18 -0.09003 D19 -0.02919 D20 -0.05971 D21 0.00113 D22 -0.01960 D23 0.02368 D24 -0.05203 D25 -0.00876 D26 -0.03401 D27 -0.01455 D28 -0.02528 D29 -0.01214 D30 0.08469 D31 0.06550 D32 -0.09428 D33 0.06131 D34 -0.08940 D35 -0.03000 D36 -0.02266 D37 -0.06256 D38 -0.00316 D39 0.00418 D40 -0.07202 D41 -0.01262 D42 -0.00528 D43 0.19032 D44 0.29455 D45 0.12882 D46 0.23305 D47 0.17036 D48 0.27459 D49 -0.01006 D50 0.01152 D51 0.03603 D52 0.05761 D53 0.05610 D54 0.07769 D55 -0.00488 D56 0.01321 D57 -0.01378 D58 0.00432 D59 -0.00100 D60 0.01709 D61 0.05194 D62 -0.01592 D63 -0.01440 D64 -0.08227 D65 0.11383 D66 0.04596 D67 0.03631 D68 0.01593 D69 0.02339 D70 0.00302 D71 0.04814 D72 0.10958 D73 -0.05062 D74 0.01082 D75 0.03366 D76 -0.12885 D77 0.05345 D78 -0.10905 Cosine: -0.009 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.24972 -3.31000 2.06028 Cosine: 0.593 > 0.500 Length: 0.632 GDIIS step was calculated using 3 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00791406 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30820 -0.00036 -0.00089 -0.00035 -0.00125 3.30695 R2 3.19898 -0.00008 -0.00020 -0.00018 -0.00038 3.19860 R3 2.66299 0.00020 0.00045 0.00021 0.00067 2.66366 R4 1.83237 0.00000 0.00002 -0.00001 0.00001 1.83238 R5 2.60095 -0.00007 -0.00040 0.00042 0.00001 2.60097 R6 1.91738 0.00004 0.00001 0.00010 0.00011 1.91749 R7 1.91086 0.00001 -0.00006 0.00003 -0.00003 1.91083 R8 2.82504 -0.00005 -0.00104 0.00119 0.00015 2.82519 R9 2.65017 -0.00025 -0.00042 0.00004 -0.00038 2.64979 R10 2.50869 0.00020 0.00040 -0.00002 0.00038 2.50907 R11 2.52468 0.00010 0.00018 -0.00006 0.00013 2.52481 R12 2.53519 -0.00010 -0.00025 0.00018 -0.00007 2.53513 R13 2.55151 -0.00010 -0.00030 0.00020 -0.00011 2.55141 R14 2.51153 0.00011 0.00038 -0.00020 0.00018 2.51172 R15 2.90938 -0.00006 -0.00016 0.00029 0.00013 2.90950 R16 2.08384 -0.00002 -0.00004 -0.00001 -0.00005 2.08379 R17 2.08230 -0.00002 -0.00007 -0.00014 -0.00021 2.08209 R18 2.83404 0.00009 0.00024 -0.00018 0.00006 2.83410 R19 2.07015 -0.00001 -0.00002 0.00002 -0.00000 2.07015 R20 2.06806 -0.00008 -0.00019 -0.00041 -0.00060 2.06746 R21 2.84970 0.00007 0.00050 -0.00035 0.00015 2.84986 R22 2.06922 -0.00001 0.00012 -0.00025 -0.00014 2.06908 R23 2.06408 0.00000 0.00022 -0.00029 -0.00007 2.06401 R24 2.83533 0.00003 0.00014 -0.00001 0.00013 2.83546 R25 2.06924 0.00001 0.00012 -0.00012 0.00000 2.06924 R26 2.07144 -0.00000 -0.00008 0.00013 0.00005 2.07150 R27 2.06109 -0.00000 -0.00003 0.00001 -0.00002 2.06107 R28 2.82886 0.00006 0.00022 0.00011 0.00033 2.82919 R29 2.06805 -0.00000 0.00001 0.00004 0.00005 2.06809 R30 2.07041 -0.00001 0.00015 -0.00029 -0.00014 2.07027 R31 2.06131 -0.00002 -0.00007 -0.00020 -0.00027 2.06104 R32 2.67481 0.00003 0.00024 -0.00003 0.00021 2.67503 R33 2.59142 0.00012 0.00012 0.00059 0.00071 2.59213 R34 2.63817 -0.00009 -0.00049 0.00022 -0.00027 2.63790 R35 2.04407 0.00002 0.00008 0.00001 0.00009 2.04416 R36 2.06269 0.00008 0.00011 0.00020 0.00030 2.06299 A1 1.58871 0.00007 0.00031 0.00003 0.00033 1.58904 A2 1.90458 -0.00005 -0.00026 -0.00004 -0.00031 1.90427 A3 1.96983 -0.00005 0.00050 -0.00161 -0.00111 1.96873 A4 2.07320 0.00005 0.00113 -0.00150 -0.00038 2.07282 A5 1.97579 -0.00001 0.00077 -0.00180 -0.00103 1.97476 A6 2.15920 0.00014 0.00009 0.00048 0.00058 2.15978 A7 2.12804 -0.00016 -0.00029 -0.00049 -0.00078 2.12726 A8 1.99571 0.00002 0.00018 0.00005 0.00023 1.99594 A9 2.06623 -0.00002 -0.00022 0.00014 -0.00008 2.06616 A10 2.02191 -0.00003 0.00001 -0.00018 -0.00017 2.02175 A11 1.83886 -0.00004 -0.00020 -0.00003 -0.00023 1.83863 A12 1.95859 0.00000 -0.00008 0.00001 -0.00007 1.95852 A13 1.96160 0.00000 -0.00018 0.00028 0.00009 1.96169 A14 1.91495 0.00002 0.00027 -0.00003 0.00024 1.91519 A15 1.91413 0.00002 0.00010 -0.00022 -0.00012 1.91401 A16 1.87562 -0.00000 0.00010 -0.00002 0.00009 1.87571 A17 1.98428 -0.00006 -0.00033 -0.00027 -0.00060 1.98368 A18 1.88900 0.00005 0.00037 0.00012 0.00049 1.88949 A19 1.89077 -0.00000 0.00003 -0.00004 -0.00001 1.89076 A20 1.92741 -0.00000 -0.00004 0.00021 0.00017 1.92758 A21 1.91242 0.00002 -0.00012 0.00006 -0.00005 1.91236 A22 1.85515 -0.00000 0.00012 -0.00007 0.00005 1.85520 A23 1.96300 0.00006 -0.00006 -0.00037 -0.00043 1.96258 A24 1.84445 -0.00001 0.00054 -0.00056 -0.00003 1.84442 A25 1.85401 0.00002 0.00068 -0.00066 0.00002 1.85403 A26 1.97843 -0.00003 0.00046 -0.00016 0.00030 1.97873 A27 1.94187 -0.00005 -0.00152 0.00130 -0.00022 1.94165 A28 1.87419 0.00002 0.00002 0.00036 0.00038 1.87457 A29 1.92266 0.00002 -0.00003 0.00022 0.00020 1.92285 A30 1.91609 -0.00001 0.00016 -0.00028 -0.00012 1.91597 A31 1.93334 -0.00001 -0.00007 0.00005 -0.00002 1.93333 A32 1.86326 -0.00001 -0.00012 -0.00002 -0.00014 1.86312 A33 1.91921 -0.00001 -0.00042 0.00063 0.00021 1.91942 A34 1.90796 0.00001 0.00048 -0.00061 -0.00014 1.90782 A35 1.94393 -0.00005 -0.00056 -0.00037 -0.00093 1.94300 A36 1.94929 -0.00002 -0.00051 0.00093 0.00043 1.94972 A37 1.91918 0.00005 0.00058 0.00004 0.00061 1.91980 A38 1.88150 0.00003 0.00062 -0.00071 -0.00009 1.88141 A39 1.88807 -0.00004 -0.00042 -0.00000 -0.00042 1.88765 A40 1.87952 0.00003 0.00031 0.00009 0.00040 1.87992 A41 2.18539 0.00002 0.00019 0.00002 0.00021 2.18560 A42 2.05667 -0.00004 -0.00022 0.00004 -0.00018 2.05649 A43 2.04103 0.00002 0.00004 -0.00008 -0.00003 2.04099 A44 2.02463 0.00004 0.00054 -0.00053 0.00001 2.02464 A45 2.14641 -0.00006 -0.00069 0.00080 0.00012 2.14653 A46 2.11093 0.00002 0.00011 -0.00024 -0.00014 2.11079 A47 2.10071 -0.00013 -0.00052 -0.00129 -0.00181 2.09890 A48 1.92609 0.00005 0.00006 0.00011 0.00018 1.92627 A49 2.25622 0.00008 0.00044 0.00117 0.00162 2.25784 A50 2.10892 -0.00015 -0.00106 -0.00013 -0.00119 2.10773 A51 1.94902 -0.00004 -0.00012 -0.00029 -0.00042 1.94861 A52 2.22517 0.00019 0.00117 0.00046 0.00163 2.22680 A53 2.13782 -0.00009 -0.00200 0.00213 0.00013 2.13795 A54 2.13553 0.00009 0.00186 -0.00216 -0.00030 2.13523 A55 2.00980 -0.00000 0.00014 0.00002 0.00016 2.00996 A56 1.96522 -0.00010 -0.00043 0.00011 -0.00032 1.96490 A57 2.17241 0.00008 0.00052 -0.00016 0.00036 2.17277 A58 2.14554 0.00002 -0.00008 0.00005 -0.00003 2.14551 A59 2.16965 0.00001 -0.00014 0.00015 0.00001 2.16966 A60 2.01682 -0.00002 -0.00020 0.00021 0.00001 2.01683 A61 2.09660 0.00001 0.00032 -0.00034 -0.00002 2.09658 D1 -3.12884 -0.00000 -0.00008 0.00052 0.00044 -3.12841 D2 -0.00469 -0.00002 -0.00056 0.00029 -0.00027 -0.00496 D3 0.00364 0.00001 -0.00007 0.00051 0.00044 0.00408 D4 -3.13336 0.00001 -0.00008 0.00005 -0.00003 -3.13339 D5 -3.13595 -0.00002 -0.00177 0.00440 0.00263 -3.13333 D6 1.06416 -0.00001 -0.00193 0.00445 0.00252 1.06668 D7 -1.05223 -0.00001 -0.00188 0.00427 0.00239 -1.04984 D8 0.13898 -0.00001 -0.00077 0.00014 -0.00063 0.13835 D9 -3.05514 -0.00003 -0.00161 0.00074 -0.00087 -3.05601 D10 2.51295 -0.00003 0.00243 -0.00654 -0.00411 2.50884 D11 -0.68117 -0.00005 0.00159 -0.00594 -0.00435 -0.68552 D12 1.24764 -0.00002 0.00290 -0.00850 -0.00560 1.24204 D13 -2.86831 -0.00003 0.00381 -0.00932 -0.00551 -2.87382 D14 -0.88068 -0.00000 0.00436 -0.00945 -0.00508 -0.88576 D15 -1.86951 -0.00004 0.00362 -0.01076 -0.00714 -1.87665 D16 0.29773 -0.00005 0.00453 -0.01158 -0.00705 0.29068 D17 2.28536 -0.00003 0.00508 -0.01170 -0.00662 2.27874 D18 0.03275 -0.00005 0.00045 -0.00371 -0.00325 0.02949 D19 -3.12081 -0.00004 -0.00043 -0.00069 -0.00112 -3.12193 D20 -3.13162 -0.00003 -0.00023 -0.00161 -0.00184 -3.13345 D21 -0.00198 -0.00002 -0.00111 0.00141 0.00030 -0.00169 D22 3.11758 0.00003 0.00002 0.00088 0.00090 3.11848 D23 -0.02853 0.00003 0.00003 0.00134 0.00137 -0.02716 D24 -0.00170 0.00001 0.00068 -0.00118 -0.00051 -0.00220 D25 3.13538 0.00001 0.00069 -0.00073 -0.00004 3.13534 D26 0.01880 -0.00000 -0.00081 0.00050 -0.00031 0.01849 D27 -3.13858 -0.00000 -0.00008 -0.00047 -0.00056 -3.13914 D28 3.13302 -0.00002 -0.00120 0.00128 0.00008 3.13310 D29 0.04281 0.00000 -0.00036 0.00066 0.00031 0.04312 D30 -0.04424 0.00001 0.00091 -0.00100 -0.00008 -0.04432 D31 3.11301 0.00000 0.00019 -0.00003 0.00016 3.11317 D32 0.00820 -0.00001 0.00016 0.00033 0.00049 0.00869 D33 -3.11688 0.00002 0.00114 -0.00072 0.00042 -3.11646 D34 3.12777 0.00000 -0.00048 0.00149 0.00101 3.12878 D35 -1.00715 -0.00001 -0.00049 0.00167 0.00118 -1.00597 D36 0.99743 0.00001 -0.00014 0.00162 0.00149 0.99891 D37 -1.04358 -0.00001 -0.00055 0.00147 0.00092 -1.04266 D38 1.10469 -0.00002 -0.00055 0.00164 0.00109 1.10578 D39 3.10927 -0.00000 -0.00020 0.00160 0.00139 3.11066 D40 1.01279 0.00001 -0.00020 0.00130 0.00110 1.01389 D41 -3.12213 0.00000 -0.00020 0.00148 0.00127 -3.12086 D42 -1.11755 0.00002 0.00014 0.00143 0.00158 -1.11598 D43 1.44310 0.00002 -0.00454 -0.00109 -0.00563 1.43747 D44 -1.67737 0.00004 -0.00396 -0.00080 -0.00475 -1.68213 D45 -0.68400 -0.00000 -0.00475 -0.00121 -0.00597 -0.68997 D46 2.47872 0.00002 -0.00417 -0.00092 -0.00509 2.47363 D47 -2.72178 -0.00001 -0.00481 -0.00128 -0.00609 -2.72787 D48 0.44093 0.00001 -0.00423 -0.00099 -0.00522 0.43572 D49 -2.32191 0.00003 -0.01889 0.02633 0.00743 -2.31448 D50 0.81038 0.00003 -0.01901 0.02568 0.00667 0.81705 D51 1.87014 0.00002 -0.01988 0.02745 0.00757 1.87770 D52 -1.28076 0.00002 -0.02000 0.02681 0.00681 -1.27395 D53 -0.24425 0.00005 -0.01911 0.02613 0.00702 -0.23723 D54 2.88804 0.00005 -0.01922 0.02549 0.00626 2.89430 D55 2.21221 0.00001 -0.00645 0.01028 0.00383 2.21604 D56 -0.94384 0.00001 -0.00578 0.00938 0.00360 -0.94024 D57 -2.02393 0.00000 -0.00652 0.01022 0.00370 -2.02023 D58 1.10320 0.00001 -0.00585 0.00932 0.00347 1.10668 D59 0.08489 0.00001 -0.00586 0.00930 0.00344 0.08833 D60 -3.07116 0.00001 -0.00519 0.00840 0.00321 -3.06795 D61 -1.11673 -0.00002 0.01508 -0.02434 -0.00926 -1.12599 D62 2.03887 -0.00003 0.01613 -0.02787 -0.01174 2.02713 D63 0.98810 -0.00004 0.01513 -0.02486 -0.00972 0.97837 D64 -2.13949 -0.00005 0.01619 -0.02839 -0.01221 -2.15169 D65 3.07365 0.00002 0.01558 -0.02412 -0.00854 3.06510 D66 -0.05394 0.00001 0.01663 -0.02766 -0.01102 -0.06496 D67 -0.02590 0.00001 0.00202 -0.00244 -0.00041 -0.02631 D68 3.12437 0.00001 0.00212 -0.00182 0.00030 3.12467 D69 3.06064 -0.00000 0.00115 -0.00182 -0.00066 3.05998 D70 -0.07227 -0.00000 0.00125 -0.00120 0.00005 -0.07222 D71 0.00458 0.00003 0.00101 -0.00097 0.00004 0.00462 D72 3.13323 0.00003 0.00003 0.00229 0.00233 3.13555 D73 3.12673 0.00001 0.00047 -0.00126 -0.00079 3.12594 D74 -0.02780 0.00001 -0.00051 0.00201 0.00150 -0.02631 D75 -3.08623 0.00001 -0.00106 0.00130 0.00023 -3.08600 D76 0.03813 -0.00002 -0.00209 0.00240 0.00031 0.03844 D77 0.04669 0.00000 -0.00118 0.00071 -0.00047 0.04622 D78 -3.11213 -0.00002 -0.00221 0.00181 -0.00040 -3.11253 Item Value Threshold Converged? Maximum Force 0.000361 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.032563 0.010000 NO RMS Displacement 0.007917 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.755543 0.000000 3 N 6.701005 8.722160 0.000000 4 N 2.520668 5.886415 4.204474 0.000000 5 N 6.977109 8.622486 2.305027 4.763455 0.000000 6 N 5.873161 7.820358 4.127837 4.268308 2.385149 7 C 3.564106 1.409546 7.629786 4.606698 7.469330 8 C 2.820736 2.346483 6.993746 3.759198 7.286521 9 C 3.959696 7.182095 2.977613 1.495027 3.789371 10 C 8.135192 9.251743 4.732904 6.384997 2.430674 11 C 4.045545 4.982134 3.881551 2.520959 4.566857 12 C 6.844206 8.425002 3.532255 4.944070 1.336071 13 C 6.080525 8.175129 1.376372 3.691987 1.341531 14 C 1.749965 3.713680 5.925122 2.294945 6.288828 15 C 2.571921 4.693801 4.557716 1.402208 5.082787 16 C 4.798658 7.427093 2.453520 2.496237 2.399214 17 C 1.692624 6.012295 5.392504 1.327742 5.784361 18 C 4.763362 7.295129 3.668114 3.008995 2.702565 19 H 5.406936 0.969652 9.262138 6.545838 8.945122 20 H 7.676695 9.425811 1.014693 5.196846 2.377714 21 H 6.664948 9.105698 1.011168 4.152198 3.157702 22 H 3.253787 2.092384 8.077083 4.725406 7.771746 23 H 3.973490 2.093854 6.998825 4.460922 6.631899 24 H 2.930122 2.550532 7.869575 4.383442 8.282771 25 H 3.708434 2.547793 6.781440 4.108201 7.246551 26 H 4.178828 7.958255 3.600987 2.078122 4.424372 27 H 4.522700 7.405608 2.564626 2.083444 4.008466 28 H 8.081131 8.740275 5.445598 6.589702 3.189360 29 H 8.617820 10.050302 5.368500 6.925111 3.121630 30 H 8.869869 9.782144 4.666306 6.965157 2.518038 31 H 4.613200 5.393402 3.365771 2.873752 3.634303 32 H 4.629445 5.881236 3.444766 2.825012 4.675438 33 H 4.402101 4.265941 4.793921 3.414541 5.390465 34 H 2.471585 7.015990 5.683060 2.120020 6.048444 35 H 4.068610 6.992102 4.593628 2.814709 3.793491 6 7 8 9 10 6 N 0.000000 7 C 6.535504 0.000000 8 C 6.639968 1.539643 0.000000 9 C 3.786257 5.912372 5.119766 0.000000 10 C 2.431036 8.142648 8.398816 5.711509 0.000000 11 C 4.851898 4.028893 3.236363 2.999059 6.256300 12 C 1.350146 7.229528 7.281998 4.211956 1.500462 13 C 2.753693 6.985686 6.555591 2.563569 3.665723 14 C 5.596543 2.544157 1.499739 3.720309 7.566882 15 C 4.744119 3.517258 2.596214 2.555463 6.620783 16 C 2.409766 6.136065 5.677214 1.508079 4.205416 17 C 4.847196 4.709493 3.919247 2.468787 7.162873 18 C 1.329144 5.948040 5.802883 2.544630 3.636947 19 H 8.021006 1.954947 3.212521 7.806194 9.328157 20 H 4.577781 8.386048 7.819711 3.983478 4.656999 21 H 4.727372 7.994713 7.199080 2.809791 5.569089 22 H 6.519795 1.102697 2.175511 6.086095 8.286657 23 H 5.749232 1.101794 2.173975 5.590574 7.175413 24 H 7.577958 2.151163 1.095478 5.807594 9.432160 25 H 6.942709 2.151062 1.094053 5.300866 8.493030 26 H 4.247648 6.658858 5.827457 1.094910 6.262026 27 H 4.555668 6.248575 5.292121 1.092228 6.190687 28 H 2.691689 7.700033 8.146135 6.149286 1.094995 29 H 2.750790 8.888811 9.156941 6.191654 1.096189 30 H 3.343899 8.742442 8.940423 6.186192 1.090669 31 H 4.020047 4.388034 3.936164 3.022360 5.213423 32 H 5.365823 5.006978 4.023640 2.937177 6.664980 33 H 5.651013 3.558776 2.818643 4.072095 6.900128 34 H 5.008745 5.701577 4.967101 2.729612 7.381309 35 H 2.051902 5.597700 5.492727 2.770591 4.481755 11 12 13 14 15 11 C 0.000000 12 C 5.015792 0.000000 13 C 3.720222 2.299739 0.000000 14 C 2.574535 6.312735 5.434171 0.000000 15 C 1.497144 5.286756 4.141721 1.371696 0.000000 16 C 3.313716 2.705186 1.415563 4.406977 3.220900 17 C 3.688449 5.763838 4.780870 2.456714 2.294533 18 C 4.030664 2.270178 2.373334 4.592679 3.691247 19 H 5.651842 8.633137 8.626512 4.465947 5.398787 20 H 4.644989 3.710357 2.001596 6.830909 5.468364 21 H 4.185350 4.303901 2.063073 6.039967 4.685945 22 H 4.698812 7.384930 7.304304 2.801092 3.897478 23 H 3.618780 6.351224 6.289902 2.787103 3.365489 24 H 4.153184 8.283808 7.481000 2.144040 3.385708 25 H 2.902678 7.397364 6.515971 2.131991 2.773450 26 H 4.031668 4.779070 3.235205 4.356482 3.383109 27 H 2.789379 4.718430 2.682930 4.014391 2.750327 28 H 6.321933 2.140913 4.327317 7.464008 6.663789 29 H 7.111701 2.136839 4.276219 8.241950 7.326483 30 H 6.551134 2.145155 3.857557 8.156970 7.123992 31 H 1.094388 4.043499 3.001866 3.264999 2.151935 32 H 1.095540 5.376281 3.667542 3.306709 2.157571 33 H 1.090655 5.787194 4.680954 2.708357 2.132539 34 H 4.624798 5.986374 5.049066 3.526775 3.316045 35 H 4.329946 3.247225 3.381161 4.241901 3.613655 16 17 18 19 20 16 C 0.000000 17 C 3.441656 0.000000 18 C 1.395915 3.584724 0.000000 19 H 7.905281 6.650073 7.634259 0.000000 20 H 3.309238 6.391667 4.372217 9.924561 0.000000 21 H 2.739016 5.256980 4.064457 9.716196 1.690755 22 H 6.307223 4.545257 5.930522 2.360960 8.876853 23 H 5.565249 4.782400 5.317293 2.357251 7.684478 24 H 6.532569 4.296164 6.671171 3.453430 8.729280 25 H 5.837296 4.549539 6.147667 3.447709 7.537923 26 H 2.187064 2.513181 2.989874 8.591763 4.568661 27 H 2.158973 3.188471 3.432392 8.097203 3.561965 28 H 4.685124 7.312947 3.942100 8.715828 5.438307 29 H 4.701542 7.572025 3.994483 10.108798 5.296874 30 H 4.705379 7.867694 4.412494 9.876589 4.363011 31 H 2.809323 4.087316 3.416913 5.918399 4.032953 32 H 3.467818 4.056012 4.485618 6.608670 4.197591 33 H 4.352131 4.425887 4.943837 4.953268 5.456731 34 H 3.682119 1.081722 3.745711 7.619916 6.673975 35 H 2.161023 2.983735 1.091688 7.322657 5.374937 21 22 23 24 25 21 H 0.000000 22 H 8.407803 0.000000 23 H 7.477694 1.777462 0.000000 24 H 7.979849 2.505390 3.065284 0.000000 25 H 7.014182 3.066020 2.508228 1.752026 0.000000 26 H 3.204031 6.703231 6.431517 6.388969 6.114514 27 H 2.223428 6.582041 5.945541 5.960381 5.266285 28 H 6.319779 7.821518 6.691256 9.187919 8.266910 29 H 6.101060 8.925352 7.960584 10.155503 9.337803 30 H 5.555908 8.996981 7.745344 9.998576 8.911643 31 H 3.904845 5.002672 3.724263 4.949247 3.679468 32 H 3.578009 5.686229 4.678574 4.802076 3.577544 33 H 5.146011 4.422004 3.193248 3.740320 2.186663 34 H 5.436687 5.424602 5.768779 5.268085 5.623675 35 H 4.858529 5.398223 5.105788 6.258443 6.018910 26 27 28 29 30 26 H 0.000000 27 H 1.762732 0.000000 28 H 6.775921 6.677697 0.000000 29 H 6.580296 6.760824 1.758536 0.000000 30 H 6.785685 6.498505 1.790119 1.783786 0.000000 31 H 4.114191 2.963425 5.270866 6.110344 5.483383 32 H 3.902480 2.337227 6.881935 7.505070 6.844896 33 H 5.082294 3.832534 6.835376 7.818778 7.152778 34 H 2.325498 3.540746 7.621041 7.647097 8.126806 35 H 3.010606 3.809400 4.641659 4.724603 5.356125 31 32 33 34 35 31 H 0.000000 32 H 1.769407 0.000000 33 H 1.769470 1.765429 0.000000 34 H 4.931003 4.881412 5.439937 0.000000 35 H 3.916106 4.885591 5.190286 3.050602 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.756319 -1.316068 -1.256058 2 8 0 4.673969 2.635817 0.566143 3 7 0 -3.086741 -1.071889 2.015407 4 7 0 0.527630 -1.490361 -0.091440 5 7 0 -3.704465 0.598930 0.552558 6 7 0 -2.657425 0.940278 -1.563128 7 6 0 3.622689 1.921376 -0.043122 8 6 0 3.580855 0.562611 0.679725 9 6 0 -0.880324 -1.902438 0.196592 10 6 0 -4.462421 2.415525 -0.873507 11 6 0 0.625740 0.055095 1.897824 12 6 0 -3.554001 1.252325 -0.603090 13 6 0 -2.896192 -0.441092 0.807026 14 6 0 2.501091 -0.351148 0.181357 15 6 0 1.241812 -0.563977 0.681828 16 6 0 -1.873192 -0.806864 -0.100443 17 6 0 1.198160 -1.965874 -1.134118 18 6 0 -1.841617 -0.072025 -1.286864 19 1 0 4.744117 3.510555 0.153666 20 1 0 -3.910032 -0.739769 2.506823 21 1 0 -2.972917 -2.075470 2.063685 22 1 0 3.794921 1.764545 -1.120935 23 1 0 2.651192 2.429523 0.066103 24 1 0 4.562485 0.087737 0.574983 25 1 0 3.441086 0.745951 1.749213 26 1 0 -1.048360 -2.811641 -0.389873 27 1 0 -0.906050 -2.184640 1.251420 28 1 0 -3.873948 3.302229 -1.131326 29 1 0 -5.098557 2.196007 -1.738823 30 1 0 -5.091345 2.624668 -0.007323 31 1 0 -0.235949 0.676438 1.634938 32 1 0 0.286109 -0.703897 2.611120 33 1 0 1.356430 0.685087 2.406480 34 1 0 0.781900 -2.691918 -1.819472 35 1 0 -1.102541 -0.304629 -2.055917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5932970 0.2011413 0.1837432 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.3655681992 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70567358 A.U. after 10 cycles Convg = 0.3978D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000332335 RMS 0.000066825 Step number 37 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.95D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00545 0.00000 0.00019 0.00150 0.00297 Eigenvalues --- 0.00977 0.01162 0.01187 0.01331 0.01472 Eigenvalues --- 0.01539 0.01704 0.01827 0.02010 0.02066 Eigenvalues --- 0.02196 0.02231 0.02476 0.02659 0.02953 Eigenvalues --- 0.03498 0.04059 0.04461 0.05319 0.05358 Eigenvalues --- 0.05789 0.05983 0.06573 0.07158 0.07416 Eigenvalues --- 0.07519 0.07728 0.09269 0.09975 0.10609 Eigenvalues --- 0.12172 0.12863 0.13545 0.14642 0.15680 Eigenvalues --- 0.15836 0.15940 0.16005 0.16008 0.16037 Eigenvalues --- 0.16072 0.16152 0.16314 0.16683 0.16919 Eigenvalues --- 0.20492 0.22154 0.22578 0.23017 0.23117 Eigenvalues --- 0.23738 0.24403 0.24955 0.25082 0.25102 Eigenvalues --- 0.25767 0.26568 0.27614 0.28585 0.29550 Eigenvalues --- 0.32164 0.33617 0.34051 0.34279 0.34373 Eigenvalues --- 0.34474 0.34509 0.34530 0.34646 0.34683 Eigenvalues --- 0.34708 0.34728 0.34740 0.34788 0.34934 Eigenvalues --- 0.35601 0.36324 0.38384 0.41030 0.41214 Eigenvalues --- 0.42124 0.44005 0.44605 0.47422 0.50470 Eigenvalues --- 0.50656 0.51336 0.51968 0.52876 0.54919 Eigenvalues --- 0.57742 0.61211 0.62987 0.686521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.005453 Eigenvector: 1 R1 -0.02303 R2 -0.01170 R3 0.01268 R4 -0.00078 R5 -0.00263 R6 -0.00211 R7 -0.00438 R8 0.00697 R9 -0.00969 R10 -0.00097 R11 -0.00781 R12 0.00277 R13 0.00585 R14 -0.00399 R15 0.00818 R16 -0.00316 R17 0.00030 R18 -0.00335 R19 0.00039 R20 -0.01517 R21 0.00090 R22 -0.00357 R23 -0.00353 R24 0.00382 R25 0.00043 R26 0.00228 R27 0.00056 R28 0.00104 R29 -0.00167 R30 0.00448 R31 -0.00939 R32 0.00929 R33 0.02572 R34 0.00051 R35 0.00669 R36 0.01184 A1 0.00835 A2 -0.00064 A3 0.02110 A4 0.05451 A5 0.03941 A6 0.00265 A7 -0.00826 A8 0.00523 A9 0.00096 A10 -0.00937 A11 -0.00791 A12 0.02067 A13 -0.00876 A14 0.01086 A15 -0.00326 A16 -0.01110 A17 -0.00625 A18 0.00596 A19 0.02274 A20 0.01912 A21 -0.01934 A22 -0.02316 A23 -0.00519 A24 -0.00067 A25 -0.00669 A26 -0.01612 A27 0.02475 A28 0.00351 A29 0.00217 A30 0.00406 A31 0.00062 A32 -0.00602 A33 0.00188 A34 -0.00297 A35 -0.01259 A36 0.00805 A37 0.01726 A38 -0.01545 A39 -0.00175 A40 0.00413 A41 0.00825 A42 -0.00423 A43 -0.00408 A44 -0.01175 A45 0.01770 A46 -0.00474 A47 -0.02543 A48 -0.00305 A49 0.02755 A50 -0.02973 A51 -0.00756 A52 0.03774 A53 0.02281 A54 -0.02023 A55 -0.00220 A56 -0.00316 A57 -0.00279 A58 0.00600 A59 0.00789 A60 -0.00257 A61 -0.00618 D1 0.01864 D2 -0.03015 D3 0.03379 D4 0.02205 D5 -0.05768 D6 -0.07714 D7 -0.07138 D8 -0.01490 D9 0.01094 D10 0.13885 D11 0.16469 D12 0.06570 D13 0.04192 D14 0.04267 D15 0.08727 D16 0.06349 D17 0.06423 D18 -0.01953 D19 0.02568 D20 -0.03980 D21 0.00542 D22 -0.04882 D23 -0.03733 D24 -0.02912 D25 -0.01763 D26 -0.00264 D27 -0.00699 D28 0.01030 D29 -0.01571 D30 0.03445 D31 0.03877 D32 -0.05007 D33 0.01098 D34 -0.10664 D35 -0.08190 D36 -0.09423 D37 -0.08085 D38 -0.05611 D39 -0.06844 D40 -0.08985 D41 -0.06511 D42 -0.07744 D43 0.31944 D44 0.37913 D45 0.30182 D46 0.36151 D47 0.33035 D48 0.39004 D49 0.06235 D50 0.10959 D51 0.07871 D52 0.12595 D53 0.06736 D54 0.11460 D55 0.02039 D56 0.01652 D57 0.01677 D58 0.01290 D59 0.01613 D60 0.01226 D61 0.08183 D62 0.02916 D63 0.05891 D64 0.00624 D65 0.08075 D66 0.02808 D67 0.01894 D68 -0.02505 D69 0.04586 D70 0.00187 D71 0.01968 D72 0.06822 D73 -0.03559 D74 0.01294 D75 -0.01100 D76 -0.07464 D77 0.03317 D78 -0.03047 DIIS coeff's: 0.42216 1.30056 -1.49781 0.77509 Cosine: 0.944 > 0.500 Length: 0.657 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01321014 RMS(Int)= 0.00006209 Iteration 2 RMS(Cart)= 0.00009062 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30695 -0.00011 0.00030 -0.00138 -0.00108 3.30587 R2 3.19860 0.00001 0.00014 -0.00006 0.00008 3.19867 R3 2.66366 -0.00001 -0.00023 0.00042 0.00019 2.66384 R4 1.83238 0.00001 -0.00000 -0.00003 -0.00003 1.83234 R5 2.60097 0.00007 -0.00025 0.00063 0.00038 2.60134 R6 1.91749 0.00004 -0.00009 0.00004 -0.00005 1.91744 R7 1.91083 0.00007 -0.00004 0.00003 -0.00001 1.91082 R8 2.82519 0.00005 -0.00050 0.00159 0.00108 2.82627 R9 2.64979 -0.00001 0.00005 -0.00053 -0.00048 2.64930 R10 2.50907 0.00011 -0.00008 0.00006 -0.00002 2.50905 R11 2.52481 0.00010 -0.00005 -0.00009 -0.00014 2.52467 R12 2.53513 -0.00007 -0.00002 0.00008 0.00006 2.53519 R13 2.55141 -0.00008 -0.00001 0.00027 0.00026 2.55166 R14 2.51172 0.00005 0.00003 -0.00030 -0.00026 2.51145 R15 2.90950 -0.00010 -0.00014 -0.00037 -0.00052 2.90898 R16 2.08379 -0.00001 0.00003 0.00000 0.00003 2.08383 R17 2.08209 0.00002 0.00010 0.00002 0.00011 2.08220 R18 2.83410 0.00009 0.00003 0.00023 0.00026 2.83436 R19 2.07015 -0.00001 0.00001 0.00011 0.00013 2.07028 R20 2.06746 0.00015 0.00027 -0.00021 0.00005 2.06751 R21 2.84986 0.00000 0.00002 -0.00033 -0.00031 2.84955 R22 2.06908 -0.00001 0.00014 -0.00029 -0.00015 2.06893 R23 2.06401 0.00001 0.00017 -0.00035 -0.00018 2.06383 R24 2.83546 -0.00001 -0.00002 -0.00004 -0.00005 2.83541 R25 2.06924 -0.00000 0.00003 -0.00010 -0.00007 2.06917 R26 2.07150 -0.00001 -0.00005 0.00014 0.00009 2.07159 R27 2.06107 0.00000 0.00001 0.00003 0.00003 2.06110 R28 2.82919 -0.00006 -0.00011 0.00013 0.00002 2.82921 R29 2.06809 -0.00002 0.00002 -0.00011 -0.00009 2.06800 R30 2.07027 -0.00004 0.00011 -0.00020 -0.00009 2.07018 R31 2.06104 0.00011 0.00013 -0.00005 0.00008 2.06112 R32 2.67503 -0.00006 -0.00003 -0.00010 -0.00013 2.67489 R33 2.59213 -0.00028 -0.00029 0.00085 0.00056 2.59269 R34 2.63790 0.00000 -0.00003 0.00031 0.00028 2.63818 R35 2.04416 -0.00002 -0.00002 0.00006 0.00004 2.04420 R36 2.06299 -0.00002 -0.00013 0.00029 0.00016 2.06315 A1 1.58904 -0.00000 -0.00007 0.00016 0.00009 1.58913 A2 1.90427 -0.00001 0.00009 0.00000 0.00009 1.90436 A3 1.96873 0.00001 0.00095 -0.00090 0.00005 1.96878 A4 2.07282 0.00000 0.00081 -0.00044 0.00038 2.07319 A5 1.97476 0.00000 0.00105 -0.00057 0.00048 1.97524 A6 2.15978 0.00022 -0.00030 0.00071 0.00042 2.16020 A7 2.12726 -0.00017 0.00034 -0.00068 -0.00035 2.12691 A8 1.99594 -0.00006 -0.00005 0.00003 -0.00003 1.99592 A9 2.06616 0.00000 -0.00006 0.00017 0.00011 2.06627 A10 2.02175 0.00001 0.00009 -0.00031 -0.00021 2.02153 A11 1.83863 0.00002 0.00005 -0.00008 -0.00004 1.83859 A12 1.95852 -0.00002 0.00001 -0.00018 -0.00017 1.95835 A13 1.96169 -0.00003 -0.00010 -0.00021 -0.00032 1.96137 A14 1.91519 -0.00000 -0.00006 0.00030 0.00024 1.91543 A15 1.91401 0.00002 0.00016 0.00047 0.00063 1.91464 A16 1.87571 0.00001 -0.00005 -0.00025 -0.00030 1.87541 A17 1.98368 0.00006 0.00028 0.00060 0.00088 1.98456 A18 1.88949 -0.00000 -0.00023 -0.00008 -0.00030 1.88918 A19 1.89076 -0.00005 0.00008 -0.00008 -0.00001 1.89075 A20 1.92758 -0.00004 -0.00008 -0.00003 -0.00011 1.92746 A21 1.91236 -0.00000 -0.00004 -0.00031 -0.00034 1.91202 A22 1.85520 0.00003 -0.00003 -0.00015 -0.00018 1.85502 A23 1.96258 0.00021 0.00019 0.00009 0.00028 1.96286 A24 1.84442 -0.00005 0.00022 -0.00066 -0.00044 1.84398 A25 1.85403 -0.00002 0.00026 -0.00082 -0.00056 1.85347 A26 1.97873 -0.00013 0.00018 -0.00088 -0.00070 1.97803 A27 1.94165 -0.00002 -0.00060 0.00196 0.00136 1.94301 A28 1.87457 0.00001 -0.00022 0.00019 -0.00003 1.87454 A29 1.92285 0.00000 -0.00012 0.00035 0.00023 1.92308 A30 1.91597 -0.00001 0.00014 -0.00028 -0.00014 1.91583 A31 1.93333 0.00000 -0.00001 0.00004 0.00003 1.93336 A32 1.86312 0.00001 0.00002 0.00000 0.00002 1.86313 A33 1.91942 -0.00001 -0.00022 0.00055 0.00032 1.91975 A34 1.90782 0.00000 0.00021 -0.00067 -0.00047 1.90735 A35 1.94300 0.00003 0.00023 0.00005 0.00028 1.94327 A36 1.94972 -0.00000 -0.00025 0.00099 0.00074 1.95046 A37 1.91980 -0.00007 -0.00017 -0.00023 -0.00040 1.91940 A38 1.88141 0.00000 0.00020 -0.00084 -0.00064 1.88077 A39 1.88765 0.00000 0.00011 -0.00013 -0.00002 1.88763 A40 1.87992 0.00004 -0.00012 0.00014 0.00001 1.87993 A41 2.18560 -0.00003 -0.00002 0.00005 0.00003 2.18563 A42 2.05649 -0.00001 0.00003 -0.00010 -0.00008 2.05642 A43 2.04099 0.00004 -0.00000 0.00005 0.00004 2.04104 A44 2.02464 0.00006 0.00021 -0.00063 -0.00042 2.02422 A45 2.14653 -0.00010 -0.00031 0.00080 0.00049 2.14702 A46 2.11079 0.00004 0.00010 -0.00017 -0.00007 2.11072 A47 2.09890 0.00023 0.00096 0.00085 0.00180 2.10071 A48 1.92627 0.00006 -0.00006 0.00014 0.00008 1.92635 A49 2.25784 -0.00030 -0.00089 -0.00096 -0.00185 2.25599 A50 2.10773 0.00028 0.00043 0.00081 0.00125 2.10898 A51 1.94861 0.00006 0.00016 -0.00024 -0.00008 1.94853 A52 2.22680 -0.00033 -0.00061 -0.00056 -0.00117 2.22564 A53 2.13795 -0.00003 -0.00103 0.00283 0.00180 2.13976 A54 2.13523 0.00005 0.00103 -0.00269 -0.00166 2.13357 A55 2.00996 -0.00002 0.00000 -0.00014 -0.00014 2.00982 A56 1.96490 -0.00006 0.00002 -0.00009 -0.00006 1.96484 A57 2.17277 0.00005 -0.00003 -0.00013 -0.00016 2.17261 A58 2.14551 0.00001 0.00001 0.00022 0.00022 2.14573 A59 2.16966 -0.00000 -0.00009 0.00032 0.00023 2.16989 A60 2.01683 -0.00001 -0.00003 0.00019 0.00016 2.01698 A61 2.09658 0.00001 0.00012 -0.00053 -0.00041 2.09616 D1 -3.12841 -0.00000 -0.00027 -0.00140 -0.00167 -3.13008 D2 -0.00496 -0.00001 -0.00008 -0.00019 -0.00027 -0.00522 D3 0.00408 -0.00001 -0.00030 0.00052 0.00022 0.00430 D4 -3.13339 0.00001 -0.00003 0.00110 0.00107 -3.13232 D5 -3.13333 -0.00003 -0.00025 0.00194 0.00169 -3.13164 D6 1.06668 -0.00002 -0.00022 0.00173 0.00151 1.06819 D7 -1.04984 -0.00000 -0.00009 0.00234 0.00225 -1.04759 D8 0.13835 -0.00001 0.00001 0.00008 0.00009 0.13845 D9 -3.05601 -0.00003 -0.00017 0.00017 -0.00000 -3.05601 D10 2.50884 0.00001 0.00385 -0.00247 0.00138 2.51022 D11 -0.68552 -0.00001 0.00367 -0.00239 0.00128 -0.68424 D12 1.24204 0.00007 0.00250 -0.00776 -0.00526 1.23678 D13 -2.87382 -0.00001 0.00300 -0.00926 -0.00626 -2.88008 D14 -0.88576 -0.00002 0.00296 -0.00970 -0.00674 -0.89250 D15 -1.87665 0.00004 0.00330 -0.01129 -0.00799 -1.88464 D16 0.29068 -0.00004 0.00380 -0.01279 -0.00899 0.28169 D17 2.27874 -0.00005 0.00376 -0.01322 -0.00946 2.26928 D18 0.02949 -0.00003 0.00116 -0.00412 -0.00296 0.02653 D19 -3.12193 -0.00005 0.00007 -0.00271 -0.00264 -3.12457 D20 -3.13345 -0.00000 0.00042 -0.00085 -0.00043 -3.13388 D21 -0.00169 -0.00003 -0.00066 0.00056 -0.00010 -0.00179 D22 3.11848 0.00005 -0.00013 0.00251 0.00238 3.12086 D23 -0.02716 0.00003 -0.00039 0.00194 0.00155 -0.02561 D24 -0.00220 0.00002 0.00061 -0.00071 -0.00011 -0.00231 D25 3.13534 0.00000 0.00034 -0.00128 -0.00095 3.13439 D26 0.01849 0.00000 -0.00013 0.00019 0.00007 0.01855 D27 -3.13914 0.00000 0.00032 -0.00044 -0.00012 -3.13926 D28 3.13310 -0.00002 -0.00045 0.00071 0.00026 3.13336 D29 0.04312 0.00000 -0.00026 0.00059 0.00033 0.04345 D30 -0.04432 0.00001 0.00033 0.00018 0.00052 -0.04380 D31 3.11317 0.00001 -0.00011 0.00081 0.00070 3.11387 D32 0.00869 -0.00002 -0.00015 -0.00140 -0.00155 0.00713 D33 -3.11646 0.00001 0.00029 -0.00000 0.00028 -3.11618 D34 3.12878 0.00001 -0.00061 -0.00081 -0.00142 3.12736 D35 -1.00597 -0.00001 -0.00069 -0.00050 -0.00119 -1.00716 D36 0.99891 0.00000 -0.00080 -0.00076 -0.00156 0.99735 D37 -1.04266 -0.00001 -0.00060 -0.00092 -0.00151 -1.04417 D38 1.10578 -0.00002 -0.00068 -0.00061 -0.00129 1.10449 D39 3.11066 -0.00001 -0.00079 -0.00086 -0.00166 3.10901 D40 1.01389 0.00002 -0.00060 -0.00076 -0.00136 1.01253 D41 -3.12086 0.00000 -0.00068 -0.00045 -0.00113 -3.12199 D42 -1.11598 0.00001 -0.00079 -0.00071 -0.00150 -1.11748 D43 1.43747 0.00002 0.00239 -0.00161 0.00078 1.43825 D44 -1.68213 0.00002 0.00214 -0.00309 -0.00095 -1.68308 D45 -0.68997 0.00001 0.00255 -0.00191 0.00064 -0.68933 D46 2.47363 0.00001 0.00230 -0.00339 -0.00110 2.47253 D47 -2.72787 -0.00000 0.00266 -0.00153 0.00113 -2.72675 D48 0.43572 0.00000 0.00241 -0.00301 -0.00061 0.43511 D49 -2.31448 -0.00001 -0.01268 0.02914 0.01646 -2.29802 D50 0.81705 -0.00000 -0.01245 0.02903 0.01657 0.83363 D51 1.87770 -0.00000 -0.01324 0.03057 0.01734 1.89504 D52 -1.27395 0.00001 -0.01301 0.03046 0.01745 -1.25650 D53 -0.23723 0.00009 -0.01263 0.02951 0.01688 -0.22036 D54 2.89430 0.00010 -0.01241 0.02939 0.01699 2.91129 D55 2.21604 0.00000 -0.00403 0.01063 0.00660 2.22264 D56 -0.94024 0.00000 -0.00363 0.01005 0.00643 -0.93381 D57 -2.02023 0.00001 -0.00400 0.01067 0.00667 -2.01356 D58 1.10668 0.00001 -0.00360 0.01009 0.00650 1.11318 D59 0.08833 0.00001 -0.00366 0.00968 0.00601 0.09435 D60 -3.06795 0.00001 -0.00325 0.00910 0.00584 -3.06210 D61 -1.12599 -0.00005 0.00722 -0.02169 -0.01446 -1.14045 D62 2.02713 -0.00003 0.00849 -0.02334 -0.01485 2.01228 D63 0.97837 -0.00003 0.00748 -0.02205 -0.01458 0.96380 D64 -2.15169 -0.00001 0.00874 -0.02371 -0.01497 -2.16666 D65 3.06510 -0.00003 0.00705 -0.02140 -0.01435 3.05075 D66 -0.06496 -0.00001 0.00832 -0.02306 -0.01474 -0.07970 D67 -0.02631 0.00002 0.00081 -0.00182 -0.00101 -0.02732 D68 3.12467 0.00001 0.00059 -0.00170 -0.00111 3.12356 D69 3.05998 -0.00000 0.00062 -0.00174 -0.00112 3.05886 D70 -0.07222 -0.00001 0.00040 -0.00162 -0.00121 -0.07344 D71 0.00462 0.00002 0.00041 -0.00016 0.00026 0.00487 D72 3.13555 0.00000 -0.00076 0.00138 0.00063 3.13618 D73 3.12594 0.00002 0.00065 0.00122 0.00187 3.12781 D74 -0.02631 0.00000 -0.00052 0.00276 0.00224 -0.02407 D75 -3.08600 0.00001 -0.00040 0.00218 0.00178 -3.08422 D76 0.03844 -0.00001 -0.00086 0.00073 -0.00013 0.03831 D77 0.04622 0.00002 -0.00019 0.00209 0.00190 0.04812 D78 -3.11253 -0.00000 -0.00066 0.00064 -0.00001 -3.11254 Item Value Threshold Converged? Maximum Force 0.000332 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.053375 0.010000 NO RMS Displacement 0.013218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.758733 0.000000 3 N 6.693151 8.696026 0.000000 4 N 2.520642 5.886842 4.198259 0.000000 5 N 6.974702 8.607471 2.304924 4.759399 0.000000 6 N 5.883422 7.834582 4.128186 4.271097 2.385222 7 C 3.566642 1.409645 7.609789 4.608121 7.458705 8 C 2.821794 2.346301 6.970335 3.758821 7.272573 9 C 3.960161 7.183233 2.980373 1.495600 3.789954 10 C 8.137952 9.248088 4.732627 6.383338 2.430531 11 C 4.045063 4.976799 3.855590 2.521639 4.547952 12 C 6.847327 8.422902 3.532239 4.942863 1.335996 13 C 6.077663 8.161076 1.376572 3.687899 1.341563 14 C 1.749393 3.714107 5.908454 2.294913 6.279169 15 C 2.571722 4.692924 4.540247 1.401951 5.071179 16 C 4.802287 7.428424 2.453957 2.496815 2.399129 17 C 1.692665 6.014565 5.391197 1.327730 5.785392 18 C 4.775915 7.312660 3.668486 3.014428 2.702365 19 H 5.410975 0.969635 9.237206 6.546873 8.931179 20 H 7.667601 9.393492 1.014665 5.190062 2.377510 21 H 6.659862 9.082154 1.011161 4.147950 3.158065 22 H 3.258204 2.092367 8.064858 4.729646 7.768410 23 H 3.975013 2.093770 6.979792 4.462307 6.620732 24 H 2.931733 2.550621 7.846634 4.383306 8.269893 25 H 3.708616 2.546839 6.750952 4.106162 7.226863 26 H 4.177767 7.958690 3.614487 2.078223 4.428672 27 H 4.520654 7.407349 2.566172 2.083451 4.010718 28 H 8.080863 8.740546 5.448012 6.587268 3.191339 29 H 8.630292 10.058877 5.365306 6.927842 3.119092 30 H 8.866474 9.763015 4.666114 6.960192 2.518189 31 H 4.611355 5.375881 3.356690 2.880511 3.623227 32 H 4.631727 5.882656 3.400200 2.821462 4.639999 33 H 4.400524 4.263119 4.765721 3.414249 5.376616 34 H 2.471541 7.018997 5.689176 2.120155 6.055179 35 H 4.090311 7.024769 4.593967 2.824982 3.793386 6 7 8 9 10 6 N 0.000000 7 C 6.550668 0.000000 8 C 6.649544 1.539368 0.000000 9 C 3.785326 5.915124 5.119873 0.000000 10 C 2.431159 8.141781 8.393968 5.711249 0.000000 11 C 4.851835 4.025760 3.233189 3.001191 6.244416 12 C 1.350282 7.230061 7.278386 4.211742 1.500434 13 C 2.753873 6.975768 6.542061 2.564629 3.665683 14 C 5.604650 2.544772 1.499879 3.721065 7.563947 15 C 4.747833 3.517518 2.595470 2.556034 6.614975 16 C 2.409925 6.139646 5.676935 1.507916 4.205399 17 C 4.853873 4.712003 3.919626 2.469050 7.166065 18 C 1.329005 5.966642 5.816345 2.543453 3.636820 19 H 8.037210 1.955079 3.212323 7.808211 9.325847 20 H 4.577863 8.361280 7.791939 3.986131 4.656395 21 H 4.728140 7.977516 7.177862 2.813092 5.569373 22 H 6.540306 1.102714 2.175460 6.092146 8.292445 23 H 5.763421 1.101854 2.174239 5.593849 7.173155 24 H 7.588395 2.150747 1.095547 5.807516 9.428599 25 H 6.948666 2.150838 1.094081 5.298800 8.483419 26 H 4.241157 6.660108 5.827380 1.094829 6.260869 27 H 4.557643 6.252397 5.292478 1.092134 6.193386 28 H 2.689600 7.701243 8.144163 6.148908 1.094959 29 H 2.753419 8.899761 9.161533 6.191454 1.096237 30 H 3.343895 8.728262 8.923866 6.186131 1.090686 31 H 4.022782 4.373696 3.924811 3.037314 5.203320 32 H 5.349717 5.009093 4.028227 2.928435 6.637536 33 H 5.661918 3.559807 2.814772 4.073352 6.897835 34 H 5.015659 5.704707 4.967576 2.729776 7.388410 35 H 2.051949 5.630643 5.519570 2.768311 4.481921 11 12 13 14 15 11 C 0.000000 12 C 5.005259 0.000000 13 C 3.702130 2.299780 0.000000 14 C 2.574071 6.310740 5.424599 0.000000 15 C 1.497153 5.281774 4.130090 1.371994 0.000000 16 C 3.309443 2.705197 1.415492 4.407771 3.219280 17 C 3.688781 5.767302 4.781637 2.456437 2.294286 18 C 4.035674 2.270024 2.373294 4.604674 3.699207 19 H 5.646142 8.632454 8.613711 4.466545 5.398071 20 H 4.615522 3.710092 2.001786 6.811587 5.448866 21 H 4.161603 4.304383 2.063470 6.025520 4.670379 22 H 4.697957 7.391850 7.301215 2.802745 3.899826 23 H 3.616530 6.350750 6.280062 2.787872 3.366135 24 H 4.150314 8.281315 7.468292 2.144132 3.385155 25 H 2.897912 7.389162 6.496922 2.131887 2.771481 26 H 4.034841 4.778035 3.241753 4.356587 3.383718 27 H 2.797426 4.720821 2.684398 4.015349 2.752848 28 H 6.316241 2.141024 4.328975 7.462040 6.660238 29 H 7.102853 2.136746 4.274353 8.247110 7.326013 30 H 6.530594 2.145167 3.857659 8.145476 7.111144 31 H 1.094339 4.037037 2.996353 3.260269 2.152103 32 H 1.095491 5.349692 3.631982 3.311026 2.158064 33 H 1.090698 5.785482 4.666058 2.707347 2.132289 34 H 4.625472 5.993366 5.055339 3.526465 3.315873 35 H 4.343953 3.247284 3.381065 4.265264 3.630999 16 17 18 19 20 16 C 0.000000 17 C 3.445485 0.000000 18 C 1.396065 3.593039 0.000000 19 H 7.907891 6.653332 7.653416 0.000000 20 H 3.309527 6.390215 4.372306 9.893204 0.000000 21 H 2.739655 5.258389 4.065060 9.694154 1.690992 22 H 6.315863 4.550610 5.953784 2.361502 8.860792 23 H 5.568774 4.784331 5.335200 2.356399 7.660576 24 H 6.532728 4.296899 6.685007 3.453742 8.701976 25 H 5.833265 4.548412 6.157768 3.446505 7.502007 26 H 2.186370 2.511683 2.981210 8.592695 4.582588 27 H 2.159722 3.185629 3.433728 8.100088 3.563578 28 H 4.685369 7.312385 3.940842 8.717062 5.441013 29 H 4.701531 7.582106 3.995883 10.119959 5.292327 30 H 4.705239 7.867999 4.412212 9.857949 4.362792 31 H 2.816757 4.091604 3.427321 5.899525 4.018797 32 H 3.447620 4.054446 4.474624 6.608565 4.150415 33 H 4.352312 4.425040 4.957733 4.951738 5.423713 34 H 3.687833 1.081744 3.752322 7.624273 6.680956 35 H 2.160977 2.996351 1.091773 7.357131 5.375047 21 22 23 24 25 21 H 0.000000 22 H 8.398702 0.000000 23 H 7.461607 1.777331 0.000000 24 H 7.958915 2.504637 3.065362 0.000000 25 H 6.985286 3.065961 2.509132 1.751985 0.000000 26 H 3.221668 6.707116 6.432566 6.389197 6.113137 27 H 2.219840 6.588230 5.951732 5.959007 5.265132 28 H 6.322064 7.826505 6.691716 9.186591 8.262938 29 H 6.098520 8.944704 7.969415 10.162021 9.335984 30 H 5.556795 8.990491 7.729712 9.983343 8.889250 31 H 3.900069 4.991978 3.709099 4.939274 3.666329 32 H 3.535288 5.689565 4.679327 4.808257 3.582047 33 H 5.117367 4.424832 3.199493 3.734040 2.179255 34 H 5.445964 5.430872 5.771310 5.268828 5.622485 35 H 4.859042 5.435530 5.137308 6.285453 6.042389 26 27 28 29 30 26 H 0.000000 27 H 1.762571 0.000000 28 H 6.771644 6.683448 0.000000 29 H 6.578645 6.760731 1.758557 0.000000 30 H 6.787997 6.501172 1.790305 1.783545 0.000000 31 H 4.128427 2.988333 5.264503 6.103568 5.465450 32 H 3.898321 2.334266 6.863094 7.477854 6.809789 33 H 5.083635 3.836136 6.842000 7.820141 7.138827 34 H 2.323001 3.536386 7.622189 7.660885 8.133360 35 H 2.995500 3.809805 4.639792 4.727380 5.356013 31 32 33 34 35 31 H 0.000000 32 H 1.768914 0.000000 33 H 1.769452 1.765434 0.000000 34 H 4.937599 4.878638 5.439250 0.000000 35 H 3.932390 4.884488 5.214234 3.056151 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.759456 -1.327655 -1.244266 2 8 0 4.667967 2.645549 0.549271 3 7 0 -3.066273 -1.040181 2.038495 4 7 0 0.528067 -1.491588 -0.083374 5 7 0 -3.694958 0.608394 0.555380 6 7 0 -2.670646 0.912400 -1.577142 7 6 0 3.620953 1.924297 -0.059544 8 6 0 3.576537 0.572381 0.675306 9 6 0 -0.879618 -1.904852 0.207236 10 6 0 -4.464029 2.403692 -0.891312 11 6 0 0.620709 0.077502 1.888437 12 6 0 -3.555644 1.242548 -0.612236 13 6 0 -2.886745 -0.429736 0.817808 14 6 0 2.499747 -0.347439 0.181251 15 6 0 1.239151 -0.555919 0.681053 16 6 0 -1.874693 -0.812838 -0.094661 17 6 0 1.201760 -1.978032 -1.118931 18 6 0 -1.855182 -0.098004 -1.293674 19 1 0 4.738570 3.517158 0.130339 20 1 0 -3.883356 -0.697668 2.533071 21 1 0 -2.953713 -2.043009 2.102633 22 1 0 3.799657 1.758105 -1.134915 23 1 0 2.648464 2.432834 0.039138 24 1 0 4.559100 0.097429 0.579321 25 1 0 3.432010 0.765381 1.742488 26 1 0 -1.046140 -2.816521 -0.375671 27 1 0 -0.903575 -2.183251 1.263018 28 1 0 -3.876791 3.282765 -1.176475 29 1 0 -5.114974 2.169193 -1.741617 30 1 0 -5.078448 2.632391 -0.019657 31 1 0 -0.231652 0.707168 1.615344 32 1 0 0.266379 -0.672608 2.603899 33 1 0 1.354896 0.702100 2.398798 34 1 0 0.788552 -2.712865 -1.796760 35 1 0 -1.125013 -0.345288 -2.066767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5924891 0.2012826 0.1839217 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.4592797550 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70569047 A.U. after 11 cycles Convg = 0.4718D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000336360 RMS 0.000053884 Step number 38 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.28D+00 RLast= 6.10D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00000 0.00010 0.00180 0.00261 0.00641 Eigenvalues --- 0.00987 0.01185 0.01395 0.01474 0.01544 Eigenvalues --- 0.01656 0.01814 0.01864 0.02054 0.02127 Eigenvalues --- 0.02243 0.02328 0.02665 0.02842 0.03386 Eigenvalues --- 0.03499 0.04117 0.04722 0.05386 0.05674 Eigenvalues --- 0.05941 0.06094 0.06696 0.07279 0.07456 Eigenvalues --- 0.07543 0.07736 0.09636 0.10551 0.11221 Eigenvalues --- 0.12759 0.13508 0.13940 0.15632 0.15867 Eigenvalues --- 0.15954 0.15993 0.16011 0.16051 0.16075 Eigenvalues --- 0.16208 0.16333 0.16526 0.16833 0.21147 Eigenvalues --- 0.22273 0.22680 0.22802 0.23164 0.23791 Eigenvalues --- 0.24361 0.24507 0.25042 0.25279 0.25673 Eigenvalues --- 0.25763 0.26992 0.28074 0.28567 0.29960 Eigenvalues --- 0.32298 0.33812 0.34152 0.34284 0.34430 Eigenvalues --- 0.34496 0.34531 0.34576 0.34664 0.34708 Eigenvalues --- 0.34720 0.34747 0.34811 0.34928 0.35169 Eigenvalues --- 0.35656 0.36301 0.38471 0.41075 0.41581 Eigenvalues --- 0.42187 0.44051 0.44746 0.49519 0.50602 Eigenvalues --- 0.50871 0.51348 0.52172 0.52991 0.55100 Eigenvalues --- 0.61196 0.61807 0.68772 1.057791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78760 0.07053 0.14187 Cosine: 0.998 > 0.500 Length: 0.847 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01541806 RMS(Int)= 0.00011798 Iteration 2 RMS(Cart)= 0.00014233 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30587 0.00002 0.00041 -0.00135 -0.00095 3.30493 R2 3.19867 -0.00002 0.00004 -0.00011 -0.00007 3.19860 R3 2.66384 -0.00004 -0.00013 0.00037 0.00024 2.66408 R4 1.83234 0.00002 0.00001 -0.00003 -0.00002 1.83232 R5 2.60134 -0.00011 -0.00008 0.00014 0.00006 2.60140 R6 1.91744 0.00004 -0.00000 -0.00003 -0.00004 1.91740 R7 1.91082 0.00005 0.00001 -0.00007 -0.00007 1.91075 R8 2.82627 0.00000 -0.00025 0.00142 0.00117 2.82744 R9 2.64930 0.00007 0.00016 -0.00041 -0.00025 2.64905 R10 2.50905 0.00014 -0.00005 0.00008 0.00003 2.50908 R11 2.52467 0.00015 0.00001 -0.00012 -0.00011 2.52456 R12 2.53519 -0.00004 -0.00000 0.00014 0.00013 2.53532 R13 2.55166 -0.00012 -0.00004 0.00028 0.00024 2.55191 R14 2.51145 0.00009 0.00003 -0.00024 -0.00021 2.51125 R15 2.90898 -0.00002 0.00009 -0.00027 -0.00017 2.90881 R16 2.08383 -0.00002 -0.00000 0.00003 0.00003 2.08385 R17 2.08220 -0.00002 0.00001 -0.00001 -0.00001 2.08220 R18 2.83436 0.00002 -0.00006 0.00016 0.00009 2.83445 R19 2.07028 -0.00004 -0.00003 0.00007 0.00004 2.07032 R20 2.06751 0.00011 0.00007 -0.00017 -0.00009 2.06742 R21 2.84955 -0.00004 0.00004 -0.00052 -0.00048 2.84907 R22 2.06893 -0.00000 0.00005 -0.00022 -0.00017 2.06876 R23 2.06383 0.00001 0.00005 -0.00022 -0.00017 2.06366 R24 2.83541 -0.00001 -0.00001 -0.00002 -0.00002 2.83539 R25 2.06917 -0.00001 0.00001 -0.00012 -0.00010 2.06907 R26 2.07159 -0.00001 -0.00003 0.00015 0.00012 2.07171 R27 2.06110 -0.00000 -0.00000 0.00002 0.00002 2.06112 R28 2.82921 -0.00005 -0.00005 0.00015 0.00010 2.82931 R29 2.06800 0.00003 0.00001 -0.00000 0.00001 2.06801 R30 2.07018 -0.00008 0.00004 -0.00034 -0.00030 2.06988 R31 2.06112 0.00008 0.00002 -0.00001 0.00002 2.06114 R32 2.67489 -0.00006 -0.00000 -0.00010 -0.00010 2.67479 R33 2.59269 -0.00034 -0.00022 0.00083 0.00061 2.59331 R34 2.63818 -0.00002 -0.00002 0.00023 0.00021 2.63839 R35 2.04420 -0.00006 -0.00002 0.00007 0.00005 2.04425 R36 2.06315 -0.00005 -0.00008 0.00029 0.00021 2.06337 A1 1.58913 -0.00002 -0.00007 0.00014 0.00007 1.58921 A2 1.90436 -0.00004 0.00003 0.00002 0.00005 1.90441 A3 1.96878 0.00001 0.00015 -0.00042 -0.00028 1.96850 A4 2.07319 -0.00002 -0.00003 0.00028 0.00026 2.07345 A5 1.97524 -0.00001 0.00004 0.00011 0.00016 1.97539 A6 2.16020 0.00022 -0.00017 0.00083 0.00066 2.16086 A7 2.12691 -0.00017 0.00018 -0.00077 -0.00059 2.12632 A8 1.99592 -0.00005 -0.00003 0.00000 -0.00003 1.99589 A9 2.06627 0.00000 -0.00001 0.00011 0.00009 2.06636 A10 2.02153 0.00003 0.00007 -0.00031 -0.00025 2.02129 A11 1.83859 0.00001 0.00004 -0.00008 -0.00003 1.83856 A12 1.95835 -0.00001 0.00005 -0.00005 0.00000 1.95835 A13 1.96137 0.00001 0.00005 -0.00024 -0.00019 1.96119 A14 1.91543 -0.00002 -0.00009 0.00022 0.00013 1.91556 A15 1.91464 -0.00004 -0.00012 0.00044 0.00032 1.91496 A16 1.87541 0.00004 0.00005 -0.00025 -0.00020 1.87521 A17 1.98456 -0.00006 -0.00010 0.00044 0.00034 1.98490 A18 1.88918 0.00005 -0.00001 -0.00016 -0.00016 1.88902 A19 1.89075 -0.00004 0.00000 0.00002 0.00002 1.89077 A20 1.92746 -0.00002 0.00000 0.00001 0.00001 1.92747 A21 1.91202 0.00005 0.00008 -0.00020 -0.00012 1.91190 A22 1.85502 0.00002 0.00003 -0.00015 -0.00012 1.85490 A23 1.96286 0.00013 -0.00000 0.00016 0.00016 1.96302 A24 1.84398 -0.00003 0.00010 -0.00054 -0.00044 1.84354 A25 1.85347 0.00001 0.00012 -0.00058 -0.00046 1.85301 A26 1.97803 -0.00010 0.00011 -0.00082 -0.00071 1.97732 A27 1.94301 -0.00001 -0.00026 0.00168 0.00143 1.94443 A28 1.87454 0.00001 -0.00005 -0.00001 -0.00006 1.87448 A29 1.92308 -0.00001 -0.00008 0.00037 0.00030 1.92338 A30 1.91583 -0.00001 0.00005 -0.00033 -0.00028 1.91554 A31 1.93336 -0.00000 -0.00000 0.00004 0.00003 1.93339 A32 1.86313 0.00001 0.00002 0.00001 0.00002 1.86316 A33 1.91975 0.00001 -0.00010 0.00061 0.00051 1.92026 A34 1.90735 0.00001 0.00012 -0.00071 -0.00059 1.90676 A35 1.94327 0.00000 0.00007 -0.00019 -0.00012 1.94316 A36 1.95046 -0.00003 -0.00022 0.00139 0.00117 1.95163 A37 1.91940 -0.00003 -0.00000 -0.00036 -0.00036 1.91903 A38 1.88077 0.00002 0.00015 -0.00092 -0.00077 1.88000 A39 1.88763 -0.00001 0.00006 -0.00020 -0.00014 1.88750 A40 1.87993 0.00005 -0.00006 0.00024 0.00018 1.88011 A41 2.18563 -0.00004 -0.00004 0.00012 0.00008 2.18571 A42 2.05642 0.00002 0.00004 -0.00013 -0.00009 2.05633 A43 2.04104 0.00003 -0.00000 0.00000 -0.00000 2.04104 A44 2.02422 0.00006 0.00009 -0.00053 -0.00044 2.02378 A45 2.14702 -0.00009 -0.00012 0.00070 0.00058 2.14760 A46 2.11072 0.00003 0.00003 -0.00019 -0.00015 2.11057 A47 2.10071 -0.00009 -0.00013 0.00061 0.00048 2.10119 A48 1.92635 0.00008 -0.00004 0.00019 0.00015 1.92649 A49 2.25599 0.00002 0.00016 -0.00080 -0.00063 2.25535 A50 2.10898 0.00010 -0.00010 0.00106 0.00096 2.10994 A51 1.94853 0.00004 0.00008 -0.00029 -0.00021 1.94831 A52 2.22564 -0.00014 0.00002 -0.00075 -0.00074 2.22490 A53 2.13976 -0.00004 -0.00040 0.00217 0.00176 2.14152 A54 2.13357 0.00004 0.00040 -0.00213 -0.00173 2.13184 A55 2.00982 0.00000 0.00001 -0.00004 -0.00004 2.00978 A56 1.96484 -0.00005 0.00006 -0.00004 0.00002 1.96485 A57 2.17261 0.00006 -0.00002 -0.00011 -0.00012 2.17248 A58 2.14573 -0.00001 -0.00004 0.00014 0.00010 2.14583 A59 2.16989 -0.00001 -0.00005 0.00026 0.00021 2.17010 A60 2.01698 -0.00001 -0.00003 0.00025 0.00021 2.01720 A61 2.09616 0.00002 0.00009 -0.00052 -0.00043 2.09573 D1 -3.13008 0.00003 0.00029 -0.00061 -0.00032 -3.13040 D2 -0.00522 -0.00000 0.00009 -0.00049 -0.00039 -0.00562 D3 0.00430 -0.00001 -0.00011 0.00020 0.00009 0.00439 D4 -3.13232 -0.00001 -0.00022 0.00137 0.00115 -3.13117 D5 -3.13164 -0.00002 -0.00073 0.00549 0.00476 -3.12687 D6 1.06819 0.00000 -0.00068 0.00530 0.00462 1.07282 D7 -1.04759 -0.00005 -0.00082 0.00584 0.00503 -1.04256 D8 0.13845 0.00001 0.00007 -0.00005 0.00002 0.13847 D9 -3.05601 -0.00000 0.00012 -0.00024 -0.00011 -3.05612 D10 2.51022 -0.00002 0.00029 -0.00005 0.00024 2.51046 D11 -0.68424 -0.00004 0.00034 -0.00024 0.00010 -0.68413 D12 1.23678 0.00005 0.00191 -0.00973 -0.00782 1.22896 D13 -2.88008 -0.00002 0.00211 -0.01102 -0.00891 -2.88899 D14 -0.89250 -0.00002 0.00215 -0.01152 -0.00937 -0.90187 D15 -1.88464 0.00004 0.00271 -0.01361 -0.01090 -1.89553 D16 0.28169 -0.00003 0.00291 -0.01490 -0.01199 0.26970 D17 2.26928 -0.00003 0.00295 -0.01540 -0.01245 2.25682 D18 0.02653 -0.00004 0.00109 -0.00622 -0.00513 0.02140 D19 -3.12457 -0.00003 0.00072 -0.00413 -0.00342 -3.12798 D20 -3.13388 -0.00003 0.00035 -0.00261 -0.00226 -3.13614 D21 -0.00179 -0.00002 -0.00002 -0.00053 -0.00055 -0.00234 D22 3.12086 0.00004 -0.00063 0.00370 0.00306 3.12393 D23 -0.02561 0.00004 -0.00052 0.00254 0.00202 -0.02360 D24 -0.00231 0.00002 0.00009 0.00015 0.00024 -0.00207 D25 3.13439 0.00002 0.00021 -0.00101 -0.00080 3.13359 D26 0.01855 0.00000 0.00003 -0.00010 -0.00007 0.01849 D27 -3.13926 -0.00000 0.00010 -0.00066 -0.00055 -3.13981 D28 3.13336 -0.00002 -0.00007 0.00043 0.00036 3.13373 D29 0.04345 0.00000 -0.00011 0.00059 0.00047 0.04392 D30 -0.04380 -0.00002 -0.00010 0.00028 0.00018 -0.04363 D31 3.11387 -0.00001 -0.00017 0.00084 0.00066 3.11454 D32 0.00713 0.00003 0.00026 -0.00099 -0.00073 0.00640 D33 -3.11618 -0.00002 -0.00012 0.00002 -0.00010 -3.11628 D34 3.12736 0.00002 0.00016 -0.00057 -0.00042 3.12694 D35 -1.00716 -0.00001 0.00009 -0.00038 -0.00029 -1.00745 D36 0.99735 0.00002 0.00012 -0.00063 -0.00050 0.99685 D37 -1.04417 0.00000 0.00019 -0.00056 -0.00036 -1.04454 D38 1.10449 -0.00003 0.00012 -0.00036 -0.00024 1.10425 D39 3.10901 0.00000 0.00015 -0.00061 -0.00045 3.10855 D40 1.01253 0.00002 0.00013 -0.00048 -0.00034 1.01219 D41 -3.12199 -0.00001 0.00006 -0.00028 -0.00022 -3.12221 D42 -1.11748 0.00002 0.00010 -0.00053 -0.00043 -1.11791 D43 1.43825 0.00002 0.00063 0.00399 0.00462 1.44287 D44 -1.68308 0.00006 0.00088 0.00382 0.00470 -1.67838 D45 -0.68933 0.00001 0.00071 0.00387 0.00458 -0.68475 D46 2.47253 0.00005 0.00095 0.00370 0.00466 2.47719 D47 -2.72675 -0.00003 0.00063 0.00416 0.00479 -2.72196 D48 0.43511 0.00001 0.00087 0.00400 0.00487 0.43998 D49 -2.29802 -0.00001 -0.00455 0.02237 0.01782 -2.28020 D50 0.83363 -0.00000 -0.00447 0.02179 0.01733 0.85095 D51 1.89504 0.00001 -0.00476 0.02355 0.01879 1.91383 D52 -1.25650 0.00002 -0.00467 0.02297 0.01830 -1.23820 D53 -0.22036 0.00009 -0.00458 0.02290 0.01832 -0.20203 D54 2.91129 0.00010 -0.00450 0.02233 0.01783 2.92912 D55 2.22264 0.00001 -0.00194 0.01115 0.00921 2.23185 D56 -0.93381 0.00000 -0.00188 0.01064 0.00876 -0.92505 D57 -2.01356 0.00001 -0.00194 0.01119 0.00925 -2.00431 D58 1.11318 0.00000 -0.00187 0.01067 0.00880 1.12198 D59 0.09435 0.00001 -0.00177 0.01010 0.00834 0.10269 D60 -3.06210 0.00000 -0.00170 0.00959 0.00789 -3.05421 D61 -1.14045 -0.00004 0.00439 -0.03009 -0.02570 -1.16615 D62 2.01228 -0.00005 0.00482 -0.03253 -0.02771 1.98457 D63 0.96380 -0.00003 0.00448 -0.03043 -0.02596 0.93784 D64 -2.16666 -0.00004 0.00491 -0.03288 -0.02796 -2.19463 D65 3.05075 -0.00001 0.00426 -0.02947 -0.02521 3.02554 D66 -0.07970 -0.00002 0.00469 -0.03192 -0.02722 -0.10693 D67 -0.02732 0.00003 0.00027 -0.00152 -0.00125 -0.02858 D68 3.12356 0.00002 0.00019 -0.00097 -0.00078 3.12278 D69 3.05886 0.00001 0.00033 -0.00173 -0.00140 3.05746 D70 -0.07344 0.00001 0.00025 -0.00118 -0.00093 -0.07437 D71 0.00487 0.00002 -0.00006 0.00065 0.00059 0.00546 D72 3.13618 0.00002 -0.00046 0.00291 0.00245 3.13863 D73 3.12781 -0.00002 -0.00029 0.00081 0.00052 3.12833 D74 -0.02407 -0.00001 -0.00069 0.00307 0.00238 -0.02168 D75 -3.08422 -0.00003 -0.00041 0.00196 0.00154 -3.08267 D76 0.03831 0.00003 -0.00002 0.00092 0.00090 0.03921 D77 0.04812 -0.00002 -0.00034 0.00143 0.00110 0.04921 D78 -3.11254 0.00003 0.00006 0.00039 0.00045 -3.11209 Item Value Threshold Converged? Maximum Force 0.000336 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.061132 0.010000 NO RMS Displacement 0.015423 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.761172 0.000000 3 N 6.684295 8.667846 0.000000 4 N 2.520638 5.886426 4.191082 0.000000 5 N 6.972749 8.588235 2.304694 4.754675 0.000000 6 N 5.896022 7.844054 4.128433 4.273968 2.385337 7 C 3.569767 1.409771 7.585493 4.607635 7.442302 8 C 2.821777 2.346292 6.946130 3.758699 7.256943 9 C 3.960591 7.183761 2.983080 1.496218 3.790436 10 C 8.142432 9.238716 4.732250 6.381357 2.430411 11 C 4.044852 4.971327 3.826541 2.522258 4.522530 12 C 6.851852 8.415787 3.532091 4.941274 1.335940 13 C 6.074853 8.144163 1.376602 3.683147 1.341633 14 C 1.748892 3.714343 5.890188 2.294903 6.268055 15 C 2.571669 4.691551 4.521072 1.401817 5.057191 16 C 4.806708 7.427460 2.454324 2.497250 2.399040 17 C 1.692628 6.015702 5.389300 1.327748 5.787236 18 C 4.790453 7.326327 3.668767 3.019971 2.702210 19 H 5.415607 0.969623 9.207143 6.545905 8.909576 20 H 7.657366 9.358464 1.014646 5.182203 2.376813 21 H 6.654342 9.058240 1.011126 4.143641 3.158017 22 H 3.263136 2.092488 8.045526 4.729746 7.755973 23 H 3.978821 2.093749 6.954824 4.461498 6.602951 24 H 2.930498 2.550570 7.823953 4.383765 8.255657 25 H 3.707517 2.546548 6.721992 4.105841 7.207951 26 H 4.176241 7.958079 3.628688 2.078356 4.433218 27 H 4.518096 7.410446 2.567758 2.083572 4.012971 28 H 8.082594 8.735683 5.451388 6.584797 3.194142 29 H 8.645797 10.062720 5.360702 6.930709 3.115571 30 H 8.863511 9.736546 4.666000 6.954251 2.518480 31 H 4.607263 5.346505 3.358946 2.891215 3.613270 32 H 4.636340 5.890570 3.338010 2.814159 4.583703 33 H 4.399737 4.265853 4.733531 3.413461 5.360343 34 H 2.471451 7.020706 5.695058 2.120249 6.063729 35 H 4.115196 7.054239 4.594221 2.836038 3.793358 6 7 8 9 10 6 N 0.000000 7 C 6.560455 0.000000 8 C 6.657759 1.539276 0.000000 9 C 3.784268 5.915705 5.120698 0.000000 10 C 2.431256 8.134489 8.387069 5.710859 0.000000 11 C 4.845350 4.019465 3.231944 3.003413 6.224998 12 C 1.350412 7.224557 7.272959 4.211373 1.500422 13 C 2.754123 6.961173 6.527580 2.565596 3.665696 14 C 5.612482 2.545019 1.499927 3.721986 7.559992 15 C 4.749797 3.515702 2.595417 2.556917 6.606788 16 C 2.410060 6.139453 5.676366 1.507664 4.205350 17 C 4.862906 4.713427 3.919526 2.469212 7.171057 18 C 1.328896 5.980552 5.828785 2.542113 3.636695 19 H 8.045819 1.955212 3.212282 7.807761 9.314080 20 H 4.577542 8.331507 7.762892 3.988708 4.655304 21 H 4.728680 7.957615 7.157329 2.816952 5.569146 22 H 6.551624 1.102728 2.175486 6.093249 8.288121 23 H 5.772816 1.101852 2.174391 5.594247 7.164622 24 H 7.596950 2.150560 1.095567 5.808722 9.422624 25 H 6.955609 2.150735 1.094032 5.299470 8.474210 26 H 4.234196 6.658970 5.827781 1.094740 6.259519 27 H 4.559578 6.255482 5.294831 1.092043 6.196114 28 H 2.686683 7.696701 8.140824 6.148623 1.094905 29 H 2.756843 8.905557 9.164991 6.190882 1.096300 30 H 3.343790 8.705931 8.903790 6.185913 1.090696 31 H 4.020559 4.344939 3.907374 3.061601 5.187518 32 H 5.315664 5.012795 4.041374 2.911053 6.589697 33 H 5.672983 3.564055 2.814957 4.073774 6.894765 34 H 5.026232 5.706810 4.967478 2.729594 7.398668 35 H 2.052080 5.660055 5.546121 2.765863 4.482149 11 12 13 14 15 11 C 0.000000 12 C 4.987601 0.000000 13 C 3.679215 2.299857 0.000000 14 C 2.573939 6.307707 5.413836 0.000000 15 C 1.497204 5.274479 4.116608 1.372319 0.000000 16 C 3.301509 2.705155 1.415438 4.408246 3.216596 17 C 3.689151 5.772357 4.782775 2.456136 2.294167 18 C 4.035422 2.269868 2.373314 4.616471 3.705691 19 H 5.637031 8.623386 8.595036 4.466818 5.395305 20 H 4.582246 3.709351 2.001620 6.790301 5.427298 21 H 4.137616 4.304472 2.063621 6.010687 4.654647 22 H 4.691821 7.389110 7.290310 2.803335 3.898281 23 H 3.607421 6.344129 6.264509 2.788319 3.363442 24 H 4.151469 8.276845 7.455190 2.144197 3.386208 25 H 2.898192 7.381600 6.479330 2.131806 2.771784 26 H 4.038679 4.776856 3.248648 4.356776 3.384789 27 H 2.808446 4.723176 2.685820 4.016950 2.756740 28 H 6.303959 2.141187 4.331399 7.459705 6.654968 29 H 7.086759 2.136576 4.271642 8.252219 7.323731 30 H 6.501506 2.145188 3.857908 8.131573 7.094870 31 H 1.094345 4.026950 2.997202 3.251543 2.152071 32 H 1.095332 5.302898 3.576869 3.319293 2.158815 33 H 1.090706 5.782671 4.648608 2.707491 2.132079 34 H 4.626086 6.003194 5.062646 3.526145 3.315799 35 H 4.354061 3.247394 3.381029 4.289486 3.647826 16 17 18 19 20 16 C 0.000000 17 C 3.450301 0.000000 18 C 1.396176 3.603557 0.000000 19 H 7.905770 6.655461 7.666365 0.000000 20 H 3.309599 6.388157 4.372100 9.855711 0.000000 21 H 2.740410 5.259610 4.065678 9.668872 1.691034 22 H 6.317478 4.553202 5.968740 2.363262 8.836900 23 H 5.568050 4.786144 5.348826 2.354665 7.629876 24 H 6.532844 4.296538 6.697490 3.454721 8.674524 25 H 5.831260 4.547579 6.169091 3.445126 7.467148 26 H 2.185586 2.509632 2.972040 8.590962 4.597280 27 H 2.160444 3.181908 3.434927 8.102293 3.565274 28 H 4.685797 7.313623 3.939074 8.709341 5.444487 29 H 4.701208 7.594925 3.997806 10.122952 5.285686 30 H 4.705068 7.869291 4.411863 9.827854 4.362374 31 H 2.829246 4.097706 3.435705 5.864221 4.014300 32 H 3.411390 4.051245 4.447658 6.610629 4.085439 33 H 4.351545 4.424071 4.971560 4.953573 5.386139 34 H 3.695078 1.081768 3.762287 7.627515 6.687827 35 H 2.160907 3.012179 1.091886 7.386663 5.374889 21 22 23 24 25 21 H 0.000000 22 H 8.384151 0.000000 23 H 7.441057 1.777207 0.000000 24 H 7.939932 2.504451 3.065388 0.000000 25 H 6.959309 3.065934 2.509477 1.751882 0.000000 26 H 3.240629 6.705772 6.430749 6.390438 6.114196 27 H 2.216841 6.591127 5.955826 5.960641 5.268059 28 H 6.324840 7.821692 6.687071 9.183161 8.260328 29 H 6.093975 8.955327 7.973560 10.166949 9.335210 30 H 5.557478 8.972417 7.705563 9.964516 8.865742 31 H 3.909556 4.964331 3.675329 4.925321 3.651121 32 H 3.479968 5.691716 4.675456 4.827280 3.599238 33 H 5.085642 4.429471 3.206903 3.732348 2.177613 34 H 5.454978 5.434415 5.774065 5.268152 5.621470 35 H 4.859595 5.465637 5.166435 6.311453 6.067582 26 27 28 29 30 26 H 0.000000 27 H 1.762387 0.000000 28 H 6.766833 6.689941 0.000000 29 H 6.576565 6.759922 1.758579 0.000000 30 H 6.790525 6.503868 1.790590 1.783228 0.000000 31 H 4.151457 3.028006 5.250738 6.091788 5.441982 32 H 3.888078 2.325899 6.826032 7.429984 6.753117 33 H 5.084183 3.838849 6.850156 7.820906 7.122114 34 H 2.319380 3.530357 7.626175 7.678874 8.142450 35 H 2.979294 3.810056 4.637246 4.731016 5.355858 31 32 33 34 35 31 H 0.000000 32 H 1.768295 0.000000 33 H 1.769375 1.765428 0.000000 34 H 4.947203 4.872953 5.438176 0.000000 35 H 3.945948 4.870885 5.239457 3.066037 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.765126 -1.341273 -1.228440 2 8 0 4.658049 2.658356 0.528995 3 7 0 -3.044921 -1.009372 2.059872 4 7 0 0.529112 -1.493419 -0.074877 5 7 0 -3.684104 0.617418 0.557669 6 7 0 -2.682763 0.884092 -1.590827 7 6 0 3.614295 1.928853 -0.075867 8 6 0 3.571878 0.583453 0.670772 9 6 0 -0.878513 -1.908415 0.216732 10 6 0 -4.464188 2.391567 -0.908880 11 6 0 0.611525 0.103668 1.875586 12 6 0 -3.555899 1.232430 -0.621339 13 6 0 -2.876328 -0.419199 0.827676 14 6 0 2.498476 -0.343806 0.183148 15 6 0 1.235655 -0.547102 0.680353 16 6 0 -1.875508 -0.819739 -0.089597 17 6 0 1.207768 -1.992029 -1.101390 18 6 0 -1.867649 -0.124447 -1.300306 19 1 0 4.724476 3.528061 0.105477 20 1 0 -3.855607 -0.655955 2.557255 21 1 0 -2.934887 -2.011356 2.139217 22 1 0 3.795858 1.753787 -1.149364 23 1 0 2.640351 2.435879 0.015978 24 1 0 4.555934 0.110358 0.580868 25 1 0 3.424911 0.785479 1.735897 26 1 0 -1.042943 -2.821840 -0.363848 27 1 0 -0.901588 -2.184314 1.273096 28 1 0 -3.878751 3.261683 -1.223487 29 1 0 -5.131412 2.141637 -1.742078 30 1 0 -5.062326 2.641258 -0.031667 31 1 0 -0.222987 0.749966 1.586658 32 1 0 0.229660 -0.635116 2.588418 33 1 0 1.350607 0.714982 2.394906 34 1 0 0.798759 -2.736613 -1.771113 35 1 0 -1.146806 -0.386807 -2.077330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5915797 0.2016051 0.1841419 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1440.6917956264 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70571075 A.U. after 11 cycles Convg = 0.4011D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518672 RMS 0.000072008 Step number 39 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.14D+00 RLast= 8.73D-02 DXMaxT set to 5.00D-01 Eigenvalues --- -0.00610 -0.00010 0.00000 0.00017 0.00277 Eigenvalues --- 0.00642 0.01013 0.01184 0.01396 0.01498 Eigenvalues --- 0.01641 0.01710 0.01966 0.02055 0.02082 Eigenvalues --- 0.02232 0.02341 0.02513 0.02645 0.02978 Eigenvalues --- 0.03500 0.04028 0.04686 0.04902 0.05623 Eigenvalues --- 0.05888 0.06018 0.06153 0.06695 0.07311 Eigenvalues --- 0.07511 0.07751 0.07825 0.09684 0.10410 Eigenvalues --- 0.11479 0.13485 0.13666 0.14331 0.15747 Eigenvalues --- 0.15903 0.15983 0.16008 0.16022 0.16057 Eigenvalues --- 0.16139 0.16193 0.16397 0.16687 0.17083 Eigenvalues --- 0.21856 0.22508 0.22666 0.23172 0.24046 Eigenvalues --- 0.24276 0.25004 0.25070 0.25467 0.25908 Eigenvalues --- 0.26357 0.27054 0.27477 0.28732 0.32200 Eigenvalues --- 0.33164 0.34059 0.34236 0.34344 0.34415 Eigenvalues --- 0.34497 0.34548 0.34616 0.34642 0.34687 Eigenvalues --- 0.34708 0.34721 0.34773 0.34978 0.35556 Eigenvalues --- 0.36020 0.37940 0.38979 0.41024 0.42171 Eigenvalues --- 0.43964 0.44226 0.46008 0.48458 0.50588 Eigenvalues --- 0.51321 0.51879 0.52859 0.54988 0.59672 Eigenvalues --- 0.61196 0.64317 0.69406 0.954731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.006098 Eigenvector: 1 R1 -0.03122 R2 0.02168 R3 -0.01514 R4 -0.00380 R5 0.02729 R6 -0.01060 R7 -0.00119 R8 0.03638 R9 -0.02446 R10 -0.02456 R11 -0.01606 R12 -0.00269 R13 0.01791 R14 -0.02024 R15 -0.04754 R16 0.00729 R17 0.01956 R18 0.01724 R19 0.01612 R20 0.02027 R21 -0.01250 R22 0.00211 R23 0.00108 R24 -0.00658 R25 -0.00019 R26 0.00078 R27 0.00356 R28 -0.01283 R29 -0.01783 R30 0.01426 R31 0.01084 R32 -0.00862 R33 0.02861 R34 0.02427 R35 0.00352 R36 -0.00189 A1 -0.00455 A2 0.02682 A3 0.08094 A4 0.07643 A5 0.10849 A6 -0.00636 A7 0.01690 A8 -0.00962 A9 0.00434 A10 -0.00102 A11 0.00415 A12 -0.00713 A13 -0.02890 A14 0.01429 A15 0.05925 A16 -0.03714 A17 0.10701 A18 -0.05499 A19 0.01256 A20 -0.01185 A21 -0.03624 A22 -0.02464 A23 0.07284 A24 -0.02275 A25 -0.02453 A26 -0.06094 A27 0.05024 A28 -0.01975 A29 0.00228 A30 0.00489 A31 0.00298 A32 0.00662 A33 -0.00644 A34 -0.01033 A35 0.07104 A36 0.00346 A37 -0.04347 A38 -0.02002 A39 0.02312 A40 -0.03614 A41 -0.00614 A42 0.00024 A43 0.00632 A44 -0.01831 A45 0.00819 A46 0.01073 A47 0.22955 A48 -0.00743 A49 -0.21909 A50 0.12223 A51 0.01140 A52 -0.13474 A53 0.03699 A54 -0.01514 A55 -0.02129 A56 0.01016 A57 -0.03031 A58 0.01986 A59 0.00977 A60 0.00063 A61 -0.01340 D1 -0.17637 D2 -0.00599 D3 0.00342 D4 0.05734 D5 0.05351 D6 0.03753 D7 0.11211 D8 -0.02766 D9 -0.01446 D10 0.33828 D11 0.35148 D12 0.16971 D13 0.12309 D14 0.08013 D15 0.10040 D16 0.05378 D17 0.01082 D18 0.07244 D19 -0.06978 D20 0.13731 D21 -0.00490 D22 0.06338 D23 0.01021 D24 0.00017 D25 -0.05300 D26 0.01111 D27 0.04251 D28 0.01294 D29 0.00010 D30 0.06703 D31 0.03593 D32 -0.16249 D33 0.02204 D34 -0.06192 D35 -0.04507 D36 -0.09595 D37 -0.06033 D38 -0.04348 D39 -0.09436 D40 -0.06178 D41 -0.04493 D42 -0.09581 D43 0.06038 D44 -0.14938 D45 0.06473 D46 -0.14503 D47 0.12324 D48 -0.08652 D49 -0.10408 D50 -0.03527 D51 -0.08367 D52 -0.01486 D53 -0.05127 D54 0.01754 D55 -0.02652 D56 0.00214 D57 -0.01416 D58 0.01450 D59 -0.02193 D60 0.00673 D61 0.00099 D62 0.16659 D63 0.02718 D64 0.19278 D65 -0.04496 D66 0.12064 D67 -0.03084 D68 -0.09521 D69 -0.01786 D70 -0.08223 D71 0.00720 D72 -0.14510 D73 0.20279 D74 0.05049 D75 0.10612 D76 -0.08607 D77 0.17042 D78 -0.02177 Eigenvalue 2 out of range, new value = 0.000104 Eigenvector: 1 R1 -0.00327 R2 0.00613 R3 -0.00105 R4 0.00018 R5 0.01771 R6 0.00164 R7 0.00416 R8 0.00603 R9 -0.00644 R10 0.00005 R11 -0.00134 R12 -0.00040 R13 0.00163 R14 -0.00346 R15 -0.00585 R16 -0.00147 R17 0.00405 R18 0.00605 R19 -0.00104 R20 0.00811 R21 0.00165 R22 -0.00130 R23 -0.00390 R24 -0.00167 R25 0.00016 R26 -0.00021 R27 0.00012 R28 -0.00386 R29 -0.00098 R30 0.00475 R31 0.00323 R32 -0.00410 R33 -0.00669 R34 0.00295 R35 -0.00083 R36 -0.00133 A1 0.00077 A2 0.00177 A3 -0.02172 A4 -0.03128 A5 -0.02485 A6 -0.01431 A7 0.01433 A8 -0.00028 A9 0.00184 A10 -0.00080 A11 0.00307 A12 0.00155 A13 -0.00951 A14 0.00194 A15 0.00550 A16 -0.00208 A17 0.00702 A18 -0.00258 A19 0.00106 A20 -0.00083 A21 -0.00346 A22 -0.00172 A23 -0.01775 A24 0.00558 A25 -0.00910 A26 0.01397 A27 -0.00065 A28 0.00780 A29 -0.00156 A30 0.00310 A31 -0.00038 A32 -0.00078 A33 -0.00167 A34 0.00133 A35 0.00850 A36 -0.00945 A37 -0.00394 A38 0.00145 A39 0.00425 A40 -0.00057 A41 -0.00123 A42 -0.00014 A43 0.00132 A44 0.00176 A45 -0.00156 A46 -0.00078 A47 0.03651 A48 -0.00196 A49 -0.03443 A50 0.00920 A51 0.00561 A52 -0.01498 A53 0.01958 A54 -0.01952 A55 -0.00018 A56 -0.00413 A57 0.00091 A58 0.00320 A59 0.00096 A60 0.00233 A61 -0.00349 D1 -0.00603 D2 0.00044 D3 0.00168 D4 0.00640 D5 -0.14520 D6 -0.15030 D7 -0.14181 D8 0.00921 D9 -0.00323 D10 -0.09463 D11 -0.10707 D12 -0.01206 D13 -0.00178 D14 0.00553 D15 0.00744 D16 0.01772 D17 0.02503 D18 0.04342 D19 0.02176 D20 0.02538 D21 0.00373 D22 -0.02133 D23 -0.02598 D24 -0.00340 D25 -0.00805 D26 0.00163 D27 -0.00150 D28 -0.01090 D29 0.00128 D30 -0.00366 D31 -0.00054 D32 0.00300 D33 0.01558 D34 -0.05566 D35 -0.05386 D36 -0.05667 D37 -0.05099 D38 -0.04919 D39 -0.05200 D40 -0.04909 D41 -0.04729 D42 -0.05010 D43 0.19045 D44 0.18207 D45 0.18944 D46 0.18105 D47 0.19408 D48 0.18570 D49 0.23168 D50 0.21651 D51 0.22730 D52 0.21213 D53 0.20756 D54 0.19238 D55 -0.00890 D56 -0.01179 D57 -0.00892 D58 -0.01181 D59 -0.00547 D60 -0.00836 D61 0.24359 D62 0.26883 D63 0.24484 D64 0.27007 D65 0.23540 D66 0.26064 D67 -0.00313 D68 0.01118 D69 -0.01609 D70 -0.00178 D71 -0.00231 D72 -0.02558 D73 0.00582 D74 -0.01745 D75 0.01360 D76 0.00055 D77 -0.00039 D78 -0.01344 Cosine: -0.696 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.93058 -0.93058 Cosine: 0.979 > 0.500 Length: 1.770 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03591512 RMS(Int)= 0.00051343 Iteration 2 RMS(Cart)= 0.00075333 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30493 0.00014 -0.00088 0.00084 -0.00004 3.30489 R2 3.19860 -0.00002 -0.00007 -0.00116 -0.00123 3.19737 R3 2.66408 -0.00010 0.00022 0.00091 0.00113 2.66521 R4 1.83232 0.00002 -0.00002 0.00024 0.00022 1.83254 R5 2.60140 -0.00010 0.00005 -0.00214 -0.00208 2.59932 R6 1.91740 0.00007 -0.00003 0.00044 0.00041 1.91781 R7 1.91075 0.00008 -0.00006 -0.00006 -0.00012 1.91063 R8 2.82744 -0.00006 0.00109 -0.00127 -0.00018 2.82726 R9 2.64905 0.00013 -0.00024 0.00093 0.00070 2.64975 R10 2.50908 0.00015 0.00003 0.00181 0.00183 2.51091 R11 2.52456 0.00019 -0.00010 0.00099 0.00089 2.52545 R12 2.53532 -0.00003 0.00012 0.00032 0.00045 2.53577 R13 2.55191 -0.00015 0.00023 -0.00092 -0.00069 2.55122 R14 2.51125 0.00011 -0.00019 0.00102 0.00083 2.51207 R15 2.90881 -0.00000 -0.00016 0.00215 0.00199 2.91080 R16 2.08385 -0.00003 0.00002 -0.00058 -0.00055 2.08330 R17 2.08220 -0.00003 -0.00000 -0.00103 -0.00103 2.08116 R18 2.83445 -0.00001 0.00008 -0.00062 -0.00054 2.83391 R19 2.07032 -0.00006 0.00004 -0.00106 -0.00103 2.06929 R20 2.06742 0.00016 -0.00009 -0.00046 -0.00055 2.06688 R21 2.84907 -0.00006 -0.00044 0.00006 -0.00038 2.84869 R22 2.06876 -0.00000 -0.00016 -0.00025 -0.00040 2.06836 R23 2.06366 0.00001 -0.00016 -0.00017 -0.00033 2.06333 R24 2.83539 -0.00001 -0.00002 0.00027 0.00024 2.83563 R25 2.06907 -0.00002 -0.00010 -0.00014 -0.00024 2.06883 R26 2.07171 -0.00001 0.00011 0.00006 0.00017 2.07187 R27 2.06112 -0.00000 0.00002 -0.00018 -0.00016 2.06095 R28 2.82931 -0.00007 0.00009 0.00056 0.00065 2.82996 R29 2.06801 0.00008 0.00001 0.00131 0.00133 2.06934 R30 2.06988 -0.00010 -0.00028 -0.00131 -0.00159 2.06829 R31 2.06114 0.00011 0.00001 -0.00011 -0.00010 2.06104 R32 2.67479 -0.00009 -0.00009 0.00016 0.00007 2.67486 R33 2.59331 -0.00052 0.00057 -0.00229 -0.00171 2.59159 R34 2.63839 -0.00002 0.00019 -0.00110 -0.00091 2.63748 R35 2.04425 -0.00009 0.00004 -0.00039 -0.00035 2.04390 R36 2.06337 -0.00009 0.00020 0.00006 0.00026 2.06363 A1 1.58921 -0.00003 0.00007 0.00030 0.00037 1.58958 A2 1.90441 -0.00007 0.00004 -0.00188 -0.00183 1.90257 A3 1.96850 0.00003 -0.00026 -0.00266 -0.00294 1.96557 A4 2.07345 -0.00006 0.00024 -0.00234 -0.00212 2.07133 A5 1.97539 -0.00002 0.00014 -0.00362 -0.00350 1.97189 A6 2.16086 0.00021 0.00062 0.00140 0.00201 2.16287 A7 2.12632 -0.00015 -0.00055 -0.00182 -0.00238 2.12394 A8 1.99589 -0.00005 -0.00003 0.00043 0.00041 1.99630 A9 2.06636 0.00000 0.00009 -0.00004 0.00004 2.06641 A10 2.02129 0.00005 -0.00023 -0.00012 -0.00035 2.02094 A11 1.83856 0.00002 -0.00003 -0.00028 -0.00031 1.83825 A12 1.95835 -0.00002 0.00000 0.00002 0.00002 1.95837 A13 1.96119 0.00003 -0.00017 0.00150 0.00133 1.96251 A14 1.91556 -0.00004 0.00012 -0.00109 -0.00096 1.91460 A15 1.91496 -0.00006 0.00030 -0.00288 -0.00258 1.91238 A16 1.87521 0.00007 -0.00019 0.00247 0.00228 1.87749 A17 1.98490 -0.00010 0.00032 -0.00586 -0.00555 1.97935 A18 1.88902 0.00007 -0.00015 0.00324 0.00308 1.89211 A19 1.89077 -0.00004 0.00002 -0.00105 -0.00103 1.88974 A20 1.92747 -0.00002 0.00001 0.00027 0.00028 1.92776 A21 1.91190 0.00008 -0.00011 0.00229 0.00217 1.91407 A22 1.85490 0.00002 -0.00011 0.00157 0.00146 1.85636 A23 1.96302 0.00008 0.00015 -0.00376 -0.00361 1.95941 A24 1.84354 -0.00002 -0.00041 0.00068 0.00027 1.84380 A25 1.85301 0.00003 -0.00043 0.00142 0.00099 1.85400 A26 1.97732 -0.00008 -0.00066 0.00173 0.00106 1.97839 A27 1.94443 -0.00001 0.00133 -0.00017 0.00116 1.94559 A28 1.87448 -0.00001 -0.00006 0.00028 0.00022 1.87470 A29 1.92338 -0.00002 0.00028 0.00005 0.00033 1.92370 A30 1.91554 -0.00000 -0.00026 -0.00049 -0.00076 1.91478 A31 1.93339 -0.00000 0.00003 -0.00015 -0.00012 1.93328 A32 1.86316 0.00001 0.00002 -0.00028 -0.00026 1.86289 A33 1.92026 0.00001 0.00048 0.00083 0.00131 1.92157 A34 1.90676 0.00001 -0.00055 0.00004 -0.00051 1.90625 A35 1.94316 -0.00000 -0.00011 -0.00382 -0.00393 1.93923 A36 1.95163 -0.00002 0.00109 0.00098 0.00207 1.95370 A37 1.91903 -0.00004 -0.00034 0.00157 0.00123 1.92026 A38 1.88000 0.00001 -0.00071 0.00009 -0.00063 1.87938 A39 1.88750 -0.00000 -0.00013 -0.00163 -0.00176 1.88574 A40 1.88011 0.00007 0.00017 0.00290 0.00306 1.88318 A41 2.18571 -0.00006 0.00007 0.00026 0.00033 2.18603 A42 2.05633 0.00004 -0.00008 0.00002 -0.00006 2.05627 A43 2.04104 0.00002 -0.00000 -0.00030 -0.00031 2.04073 A44 2.02378 0.00009 -0.00041 0.00059 0.00018 2.02396 A45 2.14760 -0.00011 0.00054 0.00012 0.00066 2.14826 A46 2.11057 0.00003 -0.00014 -0.00073 -0.00088 2.10969 A47 2.10119 -0.00015 0.00045 -0.01108 -0.01065 2.09054 A48 1.92649 0.00009 0.00014 0.00069 0.00082 1.92732 A49 2.25535 0.00006 -0.00059 0.01023 0.00962 2.26497 A50 2.10994 0.00012 0.00090 -0.00459 -0.00372 2.10623 A51 1.94831 0.00006 -0.00020 -0.00053 -0.00073 1.94758 A52 2.22490 -0.00018 -0.00069 0.00518 0.00447 2.22937 A53 2.14152 -0.00006 0.00164 0.00030 0.00194 2.14346 A54 2.13184 0.00005 -0.00161 -0.00144 -0.00306 2.12878 A55 2.00978 0.00002 -0.00003 0.00113 0.00109 2.01087 A56 1.96485 -0.00006 0.00002 -0.00089 -0.00088 1.96397 A57 2.17248 0.00007 -0.00011 0.00191 0.00180 2.17428 A58 2.14583 -0.00001 0.00009 -0.00101 -0.00092 2.14491 A59 2.17010 -0.00003 0.00019 -0.00031 -0.00013 2.16997 A60 2.01720 -0.00000 0.00020 0.00021 0.00040 2.01759 A61 2.09573 0.00003 -0.00040 0.00026 -0.00016 2.09558 D1 -3.13040 0.00005 -0.00030 0.00886 0.00849 -3.12191 D2 -0.00562 0.00000 -0.00037 -0.00017 -0.00053 -0.00615 D3 0.00439 -0.00002 0.00008 -0.00053 -0.00046 0.00393 D4 -3.13117 -0.00002 0.00107 -0.00207 -0.00100 -3.13217 D5 -3.12687 -0.00004 0.00443 -0.00466 -0.00023 -3.12711 D6 1.07282 0.00001 0.00430 -0.00318 0.00112 1.07394 D7 -1.04256 -0.00009 0.00468 -0.00750 -0.00283 -1.04539 D8 0.13847 0.00003 0.00002 0.00421 0.00423 0.14269 D9 -3.05612 0.00002 -0.00011 0.00362 0.00351 -3.05262 D10 2.51046 -0.00004 0.00022 -0.00771 -0.00747 2.50299 D11 -0.68413 -0.00005 0.00010 -0.00830 -0.00819 -0.69232 D12 1.22896 0.00003 -0.00727 -0.01634 -0.02362 1.20534 D13 -2.88899 -0.00004 -0.00829 -0.01604 -0.02433 -2.91332 D14 -0.90187 -0.00004 -0.00872 -0.01481 -0.02353 -0.92540 D15 -1.89553 0.00002 -0.01014 -0.01710 -0.02724 -1.92278 D16 0.26970 -0.00004 -0.01116 -0.01681 -0.02796 0.24174 D17 2.25682 -0.00004 -0.01159 -0.01558 -0.02716 2.22966 D18 0.02140 -0.00005 -0.00477 -0.01062 -0.01538 0.00602 D19 -3.12798 -0.00002 -0.00318 -0.00191 -0.00511 -3.13309 D20 -3.13614 -0.00005 -0.00210 -0.00993 -0.01202 3.13503 D21 -0.00234 -0.00002 -0.00051 -0.00122 -0.00174 -0.00408 D22 3.12393 0.00003 0.00285 0.00180 0.00466 3.12859 D23 -0.02360 0.00004 0.00188 0.00333 0.00520 -0.01840 D24 -0.00207 0.00002 0.00023 0.00110 0.00134 -0.00073 D25 3.13359 0.00003 -0.00075 0.00262 0.00188 3.13547 D26 0.01849 0.00001 -0.00006 -0.00020 -0.00026 0.01823 D27 -3.13981 -0.00001 -0.00052 -0.00256 -0.00307 3.14030 D28 3.13373 -0.00002 0.00034 -0.00095 -0.00061 3.13311 D29 0.04392 -0.00000 0.00044 -0.00040 0.00004 0.04396 D30 -0.04363 -0.00003 0.00017 -0.00309 -0.00292 -0.04655 D31 3.11454 -0.00002 0.00062 -0.00075 -0.00014 3.11440 D32 0.00640 0.00006 -0.00068 0.00727 0.00659 0.01299 D33 -3.11628 -0.00004 -0.00010 -0.00217 -0.00227 -3.11855 D34 3.12694 0.00004 -0.00039 -0.00364 -0.00403 3.12292 D35 -1.00745 -0.00000 -0.00027 -0.00489 -0.00516 -1.01261 D36 0.99685 0.00004 -0.00047 -0.00191 -0.00238 0.99447 D37 -1.04454 0.00000 -0.00034 -0.00437 -0.00470 -1.04924 D38 1.10425 -0.00004 -0.00022 -0.00561 -0.00583 1.09842 D39 3.10855 0.00000 -0.00042 -0.00263 -0.00305 3.10550 D40 1.01219 0.00002 -0.00032 -0.00372 -0.00404 1.00815 D41 -3.12221 -0.00002 -0.00020 -0.00497 -0.00517 -3.12738 D42 -1.11791 0.00002 -0.00040 -0.00198 -0.00239 -1.12030 D43 1.44287 0.00002 0.00430 0.01128 0.01559 1.45846 D44 -1.67838 0.00007 0.00437 0.02237 0.02674 -1.65164 D45 -0.68475 0.00001 0.00426 0.01104 0.01530 -0.66945 D46 2.47719 0.00006 0.00433 0.02213 0.02645 2.50364 D47 -2.72196 -0.00005 0.00446 0.00760 0.01206 -2.70990 D48 0.43998 0.00000 0.00453 0.01869 0.02321 0.46319 D49 -2.28020 -0.00000 0.01658 0.02324 0.03982 -2.24037 D50 0.85095 0.00000 0.01612 0.02113 0.03725 0.88820 D51 1.91383 0.00002 0.01749 0.02386 0.04135 1.95518 D52 -1.23820 0.00003 0.01703 0.02174 0.03877 -1.19943 D53 -0.20203 0.00009 0.01705 0.02238 0.03943 -0.16260 D54 2.92912 0.00010 0.01659 0.02026 0.03685 2.96597 D55 2.23185 0.00002 0.00857 0.01068 0.01925 2.25110 D56 -0.92505 0.00000 0.00816 0.00852 0.01668 -0.90837 D57 -2.00431 0.00001 0.00860 0.01006 0.01867 -1.98564 D58 1.12198 -0.00000 0.00819 0.00791 0.01610 1.13807 D59 0.10269 0.00002 0.00776 0.00970 0.01746 0.12014 D60 -3.05421 0.00000 0.00735 0.00754 0.01489 -3.03932 D61 -1.16615 -0.00003 -0.02392 -0.02177 -0.04568 -1.21183 D62 1.98457 -0.00007 -0.02579 -0.03193 -0.05772 1.92685 D63 0.93784 -0.00004 -0.02415 -0.02363 -0.04778 0.89006 D64 -2.19463 -0.00007 -0.02602 -0.03380 -0.05983 -2.25445 D65 3.02554 0.00000 -0.02346 -0.01831 -0.04176 2.98377 D66 -0.10693 -0.00003 -0.02533 -0.02847 -0.05381 -0.16074 D67 -0.02858 0.00004 -0.00117 0.00256 0.00140 -0.02718 D68 3.12278 0.00003 -0.00073 0.00456 0.00384 3.12662 D69 3.05746 0.00003 -0.00130 0.00199 0.00068 3.05814 D70 -0.07437 0.00002 -0.00087 0.00398 0.00312 -0.07125 D71 0.00546 0.00001 0.00055 0.00078 0.00133 0.00679 D72 3.13863 0.00004 0.00228 0.01014 0.01245 -3.13210 D73 3.12833 -0.00004 0.00049 -0.00955 -0.00912 3.11921 D74 -0.02168 -0.00001 0.00222 -0.00019 0.00200 -0.01968 D75 -3.08267 -0.00005 0.00144 -0.00574 -0.00431 -3.08698 D76 0.03921 0.00004 0.00084 0.00410 0.00493 0.04414 D77 0.04921 -0.00005 0.00102 -0.00771 -0.00669 0.04252 D78 -3.11209 0.00005 0.00042 0.00213 0.00255 -3.10954 Item Value Threshold Converged? Maximum Force 0.000519 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.138368 0.010000 NO RMS Displacement 0.035852 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.753617 0.000000 3 N 6.654849 8.594382 0.000000 4 N 2.520104 5.878917 4.167089 0.000000 5 N 6.961595 8.520646 2.304082 4.740001 0.000000 6 N 5.918447 7.824824 4.128129 4.278323 2.385632 7 C 3.564077 1.410368 7.511556 4.594299 7.377111 8 C 2.812940 2.347336 6.889509 3.759933 7.214577 9 C 3.959282 7.177922 2.985598 1.496122 3.791011 10 C 8.147105 9.180600 4.732140 6.374903 2.430873 11 C 4.046064 4.972479 3.741948 2.520220 4.443359 12 C 6.855467 8.365159 3.531785 4.934586 1.336411 13 C 6.061479 8.087993 1.375500 3.667455 1.341869 14 C 1.748870 3.712374 5.837375 2.293895 6.232540 15 C 2.571671 4.687334 4.468213 1.402185 5.017596 16 C 4.810205 7.403869 2.453832 2.493981 2.398680 17 C 1.691975 6.006657 5.378264 1.328718 5.788557 18 C 4.814057 7.317928 3.668177 3.027469 2.702332 19 H 5.408302 0.969737 9.125431 6.531944 8.830609 20 H 7.625601 9.271950 1.014863 5.157508 2.373540 21 H 6.635220 9.002480 1.011061 4.128089 3.155064 22 H 3.257835 2.092791 7.972221 4.709110 7.689467 23 H 3.974668 2.094753 6.868832 4.440290 6.527059 24 H 2.912308 2.556392 7.772918 4.384814 8.216028 25 H 3.700321 2.545338 6.669982 4.117589 7.171787 26 H 4.171643 7.948220 3.658220 2.078323 4.443768 27 H 4.512792 7.421596 2.565684 2.084104 4.015083 28 H 8.083721 8.684840 5.458721 6.579422 3.200438 29 H 8.672055 10.027808 5.351645 6.932660 3.108933 30 H 8.851817 9.646883 4.666929 6.938979 2.519565 31 H 4.593703 5.294309 3.340213 2.903542 3.562017 32 H 4.646883 5.921480 3.183175 2.796100 4.440595 33 H 4.406334 4.295586 4.634252 3.410961 5.288469 34 H 2.471788 7.010209 5.701343 2.120449 6.080005 35 H 4.163369 7.078523 4.593499 2.858305 3.793645 6 7 8 9 10 6 N 0.000000 7 C 6.542640 0.000000 8 C 6.660988 1.540327 0.000000 9 C 3.782655 5.902661 5.125062 0.000000 10 C 2.430837 8.082883 8.359869 5.710356 0.000000 11 C 4.809244 4.009000 3.247533 3.001587 6.160755 12 C 1.350047 7.176886 7.248789 4.210628 1.500551 13 C 2.754927 6.903908 6.490232 2.566805 3.666374 14 C 5.619441 2.541051 1.499642 3.721644 7.541534 15 C 4.746373 3.504798 2.600223 2.558525 6.581639 16 C 2.409933 6.112137 5.668490 1.507462 4.205004 17 C 4.882563 4.701786 3.916226 2.468330 7.181320 18 C 1.329333 5.970903 5.839122 2.539373 3.636658 19 H 8.015085 1.954611 3.212835 7.793619 9.242142 20 H 4.574823 8.247292 7.697505 3.990850 4.652443 21 H 4.726826 7.899858 7.115456 2.822118 5.565892 22 H 6.526369 1.102434 2.175483 6.070486 8.233373 23 H 5.750261 1.101305 2.173010 5.572200 7.106999 24 H 7.597487 2.153376 1.095023 5.813406 9.394779 25 H 6.967866 2.150678 1.093743 5.317471 8.453389 26 H 4.220815 6.640952 5.830613 1.094526 6.257193 27 H 4.562482 6.256843 5.310085 1.091867 6.200328 28 H 2.680421 7.651370 8.121192 6.149773 1.094779 29 H 2.762385 8.877525 9.156806 6.187907 1.096388 30 H 3.342743 8.625863 8.850818 6.185733 1.090610 31 H 3.984752 4.283644 3.886480 3.098074 5.127101 32 H 5.223345 5.022648 4.085912 2.869859 6.466703 33 H 5.663884 3.585730 2.844409 4.068324 6.850290 34 H 5.050261 5.694277 4.963459 2.726724 7.420551 35 H 2.052830 5.683702 5.586679 2.761665 4.482497 11 12 13 14 15 11 C 0.000000 12 C 4.925515 0.000000 13 C 3.606826 2.300494 0.000000 14 C 2.576273 6.289982 5.379452 0.000000 15 C 1.497550 5.249902 4.078120 1.371412 0.000000 16 C 3.265343 2.704627 1.415473 4.400033 3.203343 17 C 3.689263 5.781840 4.781662 2.456108 2.295587 18 C 4.011369 2.269680 2.373762 4.628854 3.708923 19 H 5.627527 8.560396 8.529343 4.462957 5.385030 20 H 4.490247 3.706497 1.998923 6.732031 5.370534 21 H 4.072982 4.301877 2.061320 5.970583 4.614463 22 H 4.674112 7.337369 7.230771 2.799375 3.882453 23 H 3.576496 6.288649 6.196104 2.778912 3.341507 24 H 4.175605 8.252715 7.421237 2.143740 3.393635 25 H 2.931977 7.365114 6.449469 2.132912 2.786594 26 H 4.041827 4.775270 3.264454 4.356260 3.387921 27 H 2.830831 4.726258 2.685756 4.021310 2.767891 28 H 6.257091 2.141440 4.337212 7.446668 6.637909 29 H 7.027848 2.136205 4.266067 8.251276 7.309387 30 H 6.417387 2.145153 3.859015 8.091872 7.052581 31 H 1.095047 3.974381 2.969478 3.232951 2.150117 32 H 1.094491 5.181130 3.437254 3.337253 2.159935 33 H 1.090654 5.739483 4.579653 2.716215 2.133227 34 H 4.624755 6.023637 5.075355 3.526176 3.316658 35 H 4.357805 3.247514 3.381368 4.331717 3.676725 16 17 18 19 20 16 C 0.000000 17 C 3.458206 0.000000 18 C 1.395696 3.624155 0.000000 19 H 7.872823 6.642246 7.647602 0.000000 20 H 3.307779 6.377113 4.369788 9.760011 0.000000 21 H 2.740189 5.256620 4.064961 9.605209 1.689204 22 H 6.283164 4.535483 5.950294 2.362673 8.755081 23 H 5.531658 4.771862 5.333381 2.355589 7.533093 24 H 6.525488 4.288463 6.705100 3.459985 8.615200 25 H 5.834308 4.551671 6.189567 3.443990 7.404190 26 H 2.185979 2.504354 2.955034 8.571077 4.626772 27 H 2.160952 3.174116 3.435915 8.106413 3.563751 28 H 4.687048 7.318147 3.935320 8.643534 5.451038 29 H 4.698893 7.619946 4.001652 10.076011 5.271065 30 H 4.704567 7.870975 4.411141 9.723114 4.361545 31 H 2.827167 4.101322 3.419671 5.796373 3.984304 32 H 3.317811 4.044283 4.370365 6.626069 3.926943 33 H 4.326019 4.425802 4.970532 4.978372 5.274791 34 H 3.708759 1.081585 3.784059 7.612458 6.695952 35 H 2.160495 3.046659 1.092025 7.401201 5.372621 21 22 23 24 25 21 H 0.000000 22 H 8.326627 0.000000 23 H 7.370335 1.778013 0.000000 24 H 7.904324 2.504561 3.065549 0.000000 25 H 6.921752 3.065118 2.507852 1.752175 0.000000 26 H 3.279492 6.675546 6.403253 6.394144 6.132358 27 H 2.206433 6.581727 5.948255 5.976248 5.299117 28 H 6.328498 7.767671 6.640137 9.159928 8.251763 29 H 6.080413 8.927034 7.939464 10.158585 9.329869 30 H 5.556471 8.892198 7.617460 9.912552 8.817090 31 H 3.913066 4.894202 3.592179 4.912514 3.652793 32 H 3.350935 5.690204 4.653884 4.890279 3.667855 33 H 4.999791 4.446528 3.215135 3.765454 2.218994 34 H 5.468056 5.415228 5.759624 5.258441 5.625009 35 H 4.858813 5.478743 5.186777 6.346384 6.117066 26 27 28 29 30 26 H 0.000000 27 H 1.762217 0.000000 28 H 6.758135 6.703682 0.000000 29 H 6.570884 6.754398 1.758378 0.000000 30 H 6.796181 6.508184 1.791234 1.782906 0.000000 31 H 4.184217 3.104145 5.198202 6.037109 5.368091 32 H 3.864336 2.310445 6.727743 7.305158 6.612023 33 H 5.082338 3.843945 6.830763 7.783747 7.048297 34 H 2.309231 3.515751 7.636912 7.715510 8.160780 35 H 2.947165 3.810374 4.632119 4.737257 5.355299 31 32 33 34 35 31 H 0.000000 32 H 1.767778 0.000000 33 H 1.768773 1.766677 0.000000 34 H 4.954256 4.859490 5.437924 0.000000 35 H 3.946965 4.826956 5.270347 3.090320 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.783726 -1.355981 -1.191931 2 8 0 4.611429 2.695920 0.492845 3 7 0 -2.996015 -0.972466 2.084429 4 7 0 0.533383 -1.501449 -0.066887 5 7 0 -3.654186 0.628055 0.563264 6 7 0 -2.694549 0.844394 -1.610106 7 6 0 3.575078 1.941639 -0.095523 8 6 0 3.559570 0.604914 0.669677 9 6 0 -0.873939 -1.925216 0.212836 10 6 0 -4.453388 2.376074 -0.924972 11 6 0 0.570426 0.135367 1.849092 12 6 0 -3.545185 1.218386 -0.630730 13 6 0 -2.848703 -0.409371 0.838145 14 6 0 2.492291 -0.338090 0.200014 15 6 0 1.224398 -0.538750 0.682669 16 6 0 -1.869844 -0.835234 -0.091393 17 6 0 1.228679 -2.012812 -1.077116 18 6 0 -1.878387 -0.162277 -1.314104 19 1 0 4.659867 3.560492 0.056313 20 1 0 -3.796658 -0.603563 2.587248 21 1 0 -2.897953 -1.974318 2.178875 22 1 0 3.752894 1.754259 -1.167266 23 1 0 2.593215 2.431625 -0.002083 24 1 0 4.547424 0.141704 0.576641 25 1 0 3.418992 0.819941 1.732822 26 1 0 -1.031346 -2.833703 -0.376963 27 1 0 -0.902983 -2.210504 1.266374 28 1 0 -3.872286 3.230416 -1.286857 29 1 0 -5.149636 2.105171 -1.727417 30 1 0 -5.020804 2.657825 -0.037231 31 1 0 -0.227514 0.808715 1.518905 32 1 0 0.130011 -0.586255 2.544222 33 1 0 1.304478 0.725498 2.399037 34 1 0 0.831254 -2.769034 -1.740447 35 1 0 -1.176417 -0.447463 -2.100505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5892830 0.2034479 0.1852385 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.4731786009 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70570398 A.U. after 12 cycles Convg = 0.4391D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002155072 RMS 0.000384935 Step number 40 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.14D-01 RLast= 1.87D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -0.00011 0.00000 0.00016 0.00265 0.00632 Eigenvalues --- 0.00775 0.01184 0.01343 0.01491 0.01500 Eigenvalues --- 0.01694 0.01844 0.01972 0.02059 0.02081 Eigenvalues --- 0.02277 0.02355 0.02525 0.02759 0.03407 Eigenvalues --- 0.03522 0.04119 0.04749 0.05409 0.05631 Eigenvalues --- 0.05899 0.06053 0.06651 0.07244 0.07460 Eigenvalues --- 0.07552 0.07759 0.09610 0.10293 0.11149 Eigenvalues --- 0.13032 0.13464 0.14097 0.15169 0.15864 Eigenvalues --- 0.15906 0.15988 0.16019 0.16038 0.16103 Eigenvalues --- 0.16159 0.16274 0.16583 0.16855 0.17539 Eigenvalues --- 0.21860 0.22517 0.23160 0.23368 0.24051 Eigenvalues --- 0.24379 0.25006 0.25071 0.25630 0.25890 Eigenvalues --- 0.26317 0.27159 0.28680 0.30811 0.32270 Eigenvalues --- 0.33156 0.34102 0.34280 0.34370 0.34448 Eigenvalues --- 0.34503 0.34548 0.34641 0.34661 0.34688 Eigenvalues --- 0.34708 0.34764 0.34802 0.34998 0.35617 Eigenvalues --- 0.36263 0.38307 0.39876 0.41051 0.42268 Eigenvalues --- 0.43965 0.44226 0.46291 0.48622 0.50645 Eigenvalues --- 0.51321 0.51913 0.52853 0.55125 0.60605 Eigenvalues --- 0.61196 0.64525 0.71466 0.926971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000115 Eigenvector: 1 R1 -0.00279 R2 0.00608 R3 -0.00122 R4 0.00022 R5 0.01798 R6 0.00177 R7 0.00425 R8 0.00736 R9 -0.00598 R10 0.00011 R11 -0.00148 R12 0.00011 R13 0.00197 R14 -0.00376 R15 -0.00522 R16 -0.00154 R17 0.00390 R18 0.00568 R19 -0.00125 R20 0.00822 R21 0.00077 R22 -0.00156 R23 -0.00425 R24 -0.00175 R25 -0.00008 R26 -0.00002 R27 0.00012 R28 -0.00395 R29 -0.00048 R30 0.00410 R31 0.00332 R32 -0.00450 R33 -0.00704 R34 0.00326 R35 -0.00099 R36 -0.00132 A1 0.00060 A2 0.00161 A3 -0.02437 A4 -0.03438 A5 -0.02802 A6 -0.01411 A7 0.01427 A8 -0.00033 A9 0.00205 A10 -0.00102 A11 0.00321 A12 0.00177 A13 -0.00917 A14 0.00150 A15 0.00486 A16 -0.00174 A17 0.00607 A18 -0.00252 A19 0.00105 A20 -0.00052 A21 -0.00293 A22 -0.00157 A23 -0.01951 A24 0.00530 A25 -0.00981 A26 0.01498 A27 0.00054 A28 0.00818 A29 -0.00142 A30 0.00276 A31 -0.00033 A32 -0.00084 A33 -0.00061 A34 0.00047 A35 0.00774 A36 -0.00771 A37 -0.00436 A38 0.00033 A39 0.00435 A40 -0.00005 A41 -0.00120 A42 0.00005 A43 0.00107 A44 0.00147 A45 -0.00081 A46 -0.00126 A47 0.03490 A48 -0.00178 A49 -0.03302 A50 0.00988 A51 0.00550 A52 -0.01534 A53 0.02211 A54 -0.02248 A55 0.00019 A56 -0.00398 A57 0.00081 A58 0.00315 A59 0.00098 A60 0.00294 A61 -0.00400 D1 -0.00248 D2 0.00062 D3 0.00168 D4 0.00637 D5 -0.13830 D6 -0.14308 D7 -0.13541 D8 0.01097 D9 -0.00169 D10 -0.10272 D11 -0.11537 D12 -0.03162 D13 -0.02137 D14 -0.01405 D15 -0.01427 D16 -0.00402 D17 0.00330 D18 0.03558 D19 0.02016 D20 0.01949 D21 0.00406 D22 -0.01952 D23 -0.02412 D24 -0.00360 D25 -0.00820 D26 0.00238 D27 -0.00250 D28 -0.01044 D29 0.00190 D30 -0.00598 D31 -0.00114 D32 0.00564 D33 0.01483 D34 -0.05469 D35 -0.05309 D36 -0.05570 D37 -0.04991 D38 -0.04831 D39 -0.05092 D40 -0.04826 D41 -0.04666 D42 -0.04927 D43 0.20390 D44 0.19927 D45 0.20326 D46 0.19863 D47 0.20725 D48 0.20262 D49 0.26753 D50 0.24984 D51 0.26412 D52 0.24643 D53 0.24218 D54 0.22449 D55 0.00715 D56 0.00267 D57 0.00694 D58 0.00245 D59 0.00911 D60 0.00462 D61 0.20095 D62 0.21913 D63 0.20147 D64 0.21965 D65 0.19342 D66 0.21160 D67 -0.00568 D68 0.01108 D69 -0.01886 D70 -0.00210 D71 -0.00263 D72 -0.01945 D73 0.00226 D74 -0.01456 D75 0.01447 D76 0.00494 D77 -0.00180 D78 -0.01133 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.10779 0.89221 Cosine: 0.856 > 0.500 Length: 0.938 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01277712 RMS(Int)= 0.00004744 Iteration 2 RMS(Cart)= 0.00008538 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30489 0.00019 0.00004 -0.00114 -0.00110 3.30378 R2 3.19737 0.00033 0.00110 0.00012 0.00122 3.19859 R3 2.66521 -0.00045 -0.00101 0.00003 -0.00097 2.66424 R4 1.83254 -0.00003 -0.00019 0.00002 -0.00017 1.83237 R5 2.59932 0.00134 0.00186 0.00066 0.00251 2.60183 R6 1.91781 0.00005 -0.00037 0.00008 -0.00029 1.91753 R7 1.91063 0.00031 0.00011 0.00016 0.00027 1.91090 R8 2.82726 0.00064 0.00016 0.00158 0.00174 2.82900 R9 2.64975 0.00053 -0.00062 -0.00047 -0.00109 2.64865 R10 2.51091 -0.00044 -0.00164 0.00032 -0.00131 2.50960 R11 2.52545 -0.00006 -0.00079 0.00002 -0.00078 2.52468 R12 2.53577 -0.00021 -0.00040 0.00017 -0.00023 2.53554 R13 2.55122 0.00008 0.00062 0.00023 0.00084 2.55206 R14 2.51207 -0.00027 -0.00074 -0.00030 -0.00104 2.51103 R15 2.91080 -0.00027 -0.00177 -0.00028 -0.00206 2.90874 R16 2.08330 0.00007 0.00049 -0.00014 0.00036 2.08365 R17 2.08116 0.00026 0.00092 0.00009 0.00101 2.08218 R18 2.83391 0.00029 0.00048 0.00029 0.00077 2.83468 R19 2.06929 0.00017 0.00092 -0.00017 0.00075 2.07004 R20 2.06688 0.00053 0.00049 0.00064 0.00113 2.06800 R21 2.84869 0.00008 0.00034 -0.00097 -0.00063 2.84806 R22 2.06836 -0.00005 0.00036 -0.00027 0.00009 2.06844 R23 2.06333 0.00002 0.00030 -0.00029 0.00001 2.06333 R24 2.83563 -0.00008 -0.00022 -0.00015 -0.00037 2.83527 R25 2.06883 -0.00002 0.00021 -0.00023 -0.00002 2.06881 R26 2.07187 0.00000 -0.00015 0.00018 0.00004 2.07191 R27 2.06095 0.00006 0.00015 0.00003 0.00018 2.06113 R28 2.82996 -0.00024 -0.00058 -0.00027 -0.00085 2.82910 R29 2.06934 -0.00031 -0.00118 0.00039 -0.00079 2.06855 R30 2.06829 0.00008 0.00142 -0.00059 0.00083 2.06912 R31 2.06104 0.00039 0.00009 0.00045 0.00054 2.06158 R32 2.67486 -0.00004 -0.00006 -0.00053 -0.00059 2.67427 R33 2.59159 -0.00039 0.00153 -0.00038 0.00115 2.59274 R34 2.63748 0.00030 0.00081 0.00039 0.00120 2.63868 R35 2.04390 0.00000 0.00031 -0.00020 0.00011 2.04401 R36 2.06363 -0.00015 -0.00023 0.00002 -0.00022 2.06341 A1 1.58958 -0.00019 -0.00033 0.00002 -0.00031 1.58927 A2 1.90257 0.00025 0.00164 -0.00020 0.00144 1.90401 A3 1.96557 0.00019 0.00262 -0.00136 0.00127 1.96684 A4 2.07133 -0.00006 0.00189 -0.00179 0.00012 2.07145 A5 1.97189 -0.00001 0.00313 -0.00143 0.00171 1.97360 A6 2.16287 0.00074 -0.00180 0.00085 -0.00095 2.16193 A7 2.12394 -0.00039 0.00212 -0.00066 0.00146 2.12540 A8 1.99630 -0.00035 -0.00036 -0.00014 -0.00050 1.99580 A9 2.06641 0.00003 -0.00004 0.00018 0.00014 2.06655 A10 2.02094 0.00007 0.00031 -0.00020 0.00011 2.02105 A11 1.83825 0.00021 0.00028 0.00009 0.00036 1.83861 A12 1.95837 -0.00010 -0.00001 0.00005 0.00004 1.95840 A13 1.96251 -0.00020 -0.00118 -0.00038 -0.00156 1.96095 A14 1.91460 0.00000 0.00086 -0.00018 0.00068 1.91528 A15 1.91238 0.00017 0.00230 0.00018 0.00249 1.91486 A16 1.87749 -0.00007 -0.00203 0.00023 -0.00180 1.87569 A17 1.97935 0.00067 0.00495 0.00003 0.00497 1.98433 A18 1.89211 -0.00028 -0.00275 -0.00021 -0.00297 1.88914 A19 1.88974 -0.00016 0.00092 0.00003 0.00095 1.89069 A20 1.92776 -0.00015 -0.00025 -0.00002 -0.00027 1.92748 A21 1.91407 -0.00025 -0.00193 0.00006 -0.00187 1.91220 A22 1.85636 0.00013 -0.00130 0.00012 -0.00118 1.85518 A23 1.95941 0.00133 0.00323 -0.00044 0.00278 1.96219 A24 1.84380 -0.00040 -0.00024 -0.00064 -0.00088 1.84293 A25 1.85400 -0.00040 -0.00088 -0.00039 -0.00128 1.85272 A26 1.97839 -0.00069 -0.00095 -0.00069 -0.00163 1.97675 A27 1.94559 0.00001 -0.00103 0.00221 0.00118 1.94677 A28 1.87470 0.00011 -0.00020 -0.00017 -0.00037 1.87433 A29 1.92370 -0.00004 -0.00029 0.00017 -0.00012 1.92358 A30 1.91478 0.00001 0.00068 -0.00024 0.00044 1.91522 A31 1.93328 0.00005 0.00011 0.00005 0.00015 1.93343 A32 1.86289 0.00004 0.00023 -0.00002 0.00022 1.86311 A33 1.92157 -0.00002 -0.00117 0.00088 -0.00029 1.92128 A34 1.90625 -0.00005 0.00046 -0.00086 -0.00040 1.90585 A35 1.93923 0.00032 0.00351 -0.00011 0.00340 1.94263 A36 1.95370 0.00020 -0.00185 0.00176 -0.00009 1.95361 A37 1.92026 -0.00043 -0.00110 -0.00099 -0.00209 1.91817 A38 1.87938 -0.00017 0.00056 -0.00150 -0.00095 1.87843 A39 1.88574 0.00011 0.00157 -0.00010 0.00147 1.88721 A40 1.88318 -0.00002 -0.00273 0.00092 -0.00181 1.88137 A41 2.18603 -0.00008 -0.00029 -0.00005 -0.00034 2.18569 A42 2.05627 -0.00006 0.00006 0.00002 0.00008 2.05634 A43 2.04073 0.00013 0.00027 0.00000 0.00028 2.04100 A44 2.02396 -0.00009 -0.00016 -0.00022 -0.00038 2.02358 A45 2.14826 -0.00005 -0.00059 0.00042 -0.00018 2.14809 A46 2.10969 0.00014 0.00078 -0.00023 0.00055 2.11025 A47 2.09054 0.00189 0.00950 0.00179 0.01130 2.10185 A48 1.92732 0.00000 -0.00073 0.00030 -0.00044 1.92688 A49 2.26497 -0.00189 -0.00858 -0.00216 -0.01073 2.25424 A50 2.10623 0.00193 0.00332 0.00251 0.00584 2.11207 A51 1.94758 0.00023 0.00065 0.00005 0.00070 1.94829 A52 2.22937 -0.00216 -0.00399 -0.00257 -0.00654 2.22283 A53 2.14346 0.00026 -0.00173 0.00304 0.00131 2.14477 A54 2.12878 -0.00009 0.00273 -0.00320 -0.00047 2.12831 A55 2.01087 -0.00017 -0.00097 0.00015 -0.00082 2.01005 A56 1.96397 0.00031 0.00078 -0.00024 0.00054 1.96452 A57 2.17428 -0.00020 -0.00160 0.00009 -0.00151 2.17277 A58 2.14491 -0.00011 0.00082 0.00014 0.00096 2.14587 A59 2.16997 0.00001 0.00012 0.00009 0.00021 2.17019 A60 2.01759 -0.00001 -0.00035 0.00054 0.00019 2.01779 A61 2.09558 0.00000 0.00014 -0.00062 -0.00048 2.09510 D1 -3.12191 -0.00002 -0.00757 0.00211 -0.00545 -3.12736 D2 -0.00615 -0.00000 0.00048 -0.00069 -0.00021 -0.00637 D3 0.00393 0.00002 0.00041 -0.00000 0.00041 0.00434 D4 -3.13217 0.00007 0.00089 0.00083 0.00173 -3.13044 D5 -3.12711 -0.00010 0.00021 0.00052 0.00073 -3.12638 D6 1.07394 -0.00018 -0.00100 0.00066 -0.00034 1.07360 D7 -1.04539 0.00013 0.00252 0.00059 0.00312 -1.04227 D8 0.14269 -0.00008 -0.00377 0.00214 -0.00163 0.14107 D9 -3.05262 -0.00010 -0.00313 0.00147 -0.00165 -3.05427 D10 2.50299 0.00007 0.00667 -0.00385 0.00281 2.50579 D11 -0.69232 0.00005 0.00731 -0.00452 0.00278 -0.68954 D12 1.20534 0.00039 0.02107 -0.01672 0.00435 1.20969 D13 -2.91332 0.00008 0.02171 -0.01828 0.00343 -2.90990 D14 -0.92540 -0.00015 0.02100 -0.01893 0.00207 -0.92333 D15 -1.92278 0.00027 0.02431 -0.02109 0.00321 -1.91957 D16 0.24174 -0.00004 0.02495 -0.02265 0.00229 0.24403 D17 2.22966 -0.00027 0.02423 -0.02330 0.00094 2.23060 D18 0.00602 0.00003 0.01372 -0.00963 0.00409 0.01011 D19 -3.13309 -0.00007 0.00456 -0.00531 -0.00075 -3.13384 D20 3.13503 0.00014 0.01072 -0.00556 0.00516 3.14019 D21 -0.00408 0.00004 0.00156 -0.00123 0.00033 -0.00376 D22 3.12859 0.00008 -0.00416 0.00469 0.00053 3.12912 D23 -0.01840 0.00003 -0.00464 0.00387 -0.00077 -0.01917 D24 -0.00073 -0.00004 -0.00119 0.00070 -0.00050 -0.00123 D25 3.13547 -0.00009 -0.00168 -0.00012 -0.00180 3.13367 D26 0.01823 0.00002 0.00023 0.00087 0.00111 0.01933 D27 3.14030 0.00004 0.00274 -0.00083 0.00191 -3.14097 D28 3.13311 -0.00003 0.00055 -0.00061 -0.00006 3.13305 D29 0.04396 0.00000 -0.00003 0.00002 -0.00001 0.04394 D30 -0.04655 0.00008 0.00261 -0.00133 0.00128 -0.04527 D31 3.11440 0.00006 0.00012 0.00036 0.00048 3.11489 D32 0.01299 -0.00021 -0.00588 0.00095 -0.00492 0.00806 D33 -3.11855 0.00006 0.00203 -0.00080 0.00123 -3.11732 D34 3.12292 -0.00001 0.00359 -0.00168 0.00191 3.12483 D35 -1.01261 0.00005 0.00460 -0.00185 0.00275 -1.00986 D36 0.99447 -0.00002 0.00212 -0.00180 0.00032 0.99479 D37 -1.04924 -0.00000 0.00420 -0.00167 0.00253 -1.04671 D38 1.09842 0.00005 0.00521 -0.00183 0.00337 1.10179 D39 3.10550 -0.00002 0.00273 -0.00178 0.00094 3.10644 D40 1.00815 0.00002 0.00360 -0.00138 0.00222 1.01037 D41 -3.12738 0.00007 0.00461 -0.00155 0.00306 -3.12431 D42 -1.12030 0.00000 0.00213 -0.00150 0.00063 -1.11967 D43 1.45846 -0.00001 -0.01391 0.02099 0.00707 1.46553 D44 -1.65164 -0.00009 -0.02386 0.02433 0.00048 -1.65116 D45 -0.66945 -0.00001 -0.01365 0.02126 0.00761 -0.66184 D46 2.50364 -0.00008 -0.02360 0.02461 0.00101 2.50465 D47 -2.70990 0.00007 -0.01076 0.02109 0.01032 -2.69957 D48 0.46319 -0.00001 -0.02071 0.02443 0.00373 0.46692 D49 -2.24037 -0.00019 -0.03553 0.03474 -0.00079 -2.24116 D50 0.88820 -0.00014 -0.03323 0.03368 0.00045 0.88865 D51 1.95518 -0.00014 -0.03689 0.03639 -0.00050 1.95468 D52 -1.19943 -0.00009 -0.03459 0.03532 0.00073 -1.19870 D53 -0.16260 0.00021 -0.03518 0.03546 0.00028 -0.16232 D54 2.96597 0.00026 -0.03288 0.03440 0.00152 2.96749 D55 2.25110 -0.00002 -0.01717 0.01485 -0.00233 2.24877 D56 -0.90837 0.00000 -0.01488 0.01328 -0.00160 -0.90997 D57 -1.98564 0.00001 -0.01666 0.01479 -0.00187 -1.98751 D58 1.13807 0.00003 -0.01436 0.01322 -0.00114 1.13693 D59 0.12014 -0.00001 -0.01558 0.01359 -0.00199 0.11816 D60 -3.03932 0.00001 -0.01328 0.01203 -0.00126 -3.04058 D61 -1.21183 -0.00016 0.04075 -0.03486 0.00589 -1.20593 D62 1.92685 -0.00004 0.05150 -0.03993 0.01157 1.93841 D63 0.89006 -0.00003 0.04263 -0.03565 0.00699 0.89704 D64 -2.25445 0.00009 0.05338 -0.04073 0.01266 -2.24180 D65 2.98377 -0.00022 0.03726 -0.03401 0.00325 2.98702 D66 -0.16074 -0.00010 0.04801 -0.03909 0.00892 -0.15181 D67 -0.02718 -0.00003 -0.00125 -0.00067 -0.00191 -0.02909 D68 3.12662 -0.00008 -0.00342 0.00035 -0.00307 3.12355 D69 3.05814 -0.00006 -0.00061 -0.00136 -0.00196 3.05617 D70 -0.07125 -0.00011 -0.00278 -0.00034 -0.00312 -0.07437 D71 0.00679 -0.00002 -0.00119 0.00118 -0.00001 0.00678 D72 -3.13210 -0.00014 -0.01111 0.00587 -0.00525 -3.13735 D73 3.11921 0.00008 0.00814 -0.00190 0.00626 3.12547 D74 -0.01968 -0.00004 -0.00179 0.00280 0.00102 -0.01866 D75 -3.08698 0.00017 0.00384 0.00080 0.00465 -3.08233 D76 0.04414 -0.00011 -0.00440 0.00263 -0.00176 0.04238 D77 0.04252 0.00022 0.00597 -0.00016 0.00581 0.04833 D78 -3.10954 -0.00006 -0.00227 0.00167 -0.00060 -3.11015 Item Value Threshold Converged? Maximum Force 0.002155 0.002500 YES RMS Force 0.000385 0.001667 YES Maximum Displacement 0.058980 0.010000 NO RMS Displacement 0.012784 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.770763 0.000000 3 N 6.659825 8.584670 0.000000 4 N 2.520572 5.880704 4.171491 0.000000 5 N 6.965279 8.521783 2.304841 4.742893 0.000000 6 N 5.921633 7.842752 4.129007 4.280055 2.385454 7 C 3.582827 1.409853 7.508214 4.599926 7.380695 8 C 2.821867 2.346374 6.885234 3.758086 7.215055 9 C 3.961113 7.176309 2.987209 1.497042 3.791121 10 C 8.149550 9.190523 4.732382 6.376498 2.430417 11 C 4.043826 4.947184 3.756619 2.523499 4.461946 12 C 6.858994 8.375041 3.532423 4.937026 1.336001 13 C 6.065319 8.086167 1.376830 3.670674 1.341749 14 C 1.748286 3.714246 5.843289 2.294460 6.238857 15 C 2.571250 4.682229 4.473548 1.401606 5.023353 16 C 4.813966 7.408500 2.454605 2.496793 2.398680 17 C 1.692621 6.017727 5.381724 1.328023 5.789883 18 C 4.819398 7.336489 3.669259 3.030983 2.702015 19 H 5.429190 0.969648 9.116702 6.537301 8.833668 20 H 7.630221 9.259414 1.014711 5.161599 2.375449 21 H 6.638555 8.990076 1.011206 4.131028 3.156513 22 H 3.282596 2.092513 7.975744 4.721643 7.696126 23 H 3.994371 2.093652 6.866372 4.448813 6.532062 24 H 2.923406 2.551814 7.772286 4.386413 8.218676 25 H 3.703885 2.545710 6.656616 4.107520 7.168073 26 H 4.173552 7.950934 3.658377 2.078485 4.442878 27 H 4.513008 7.409968 2.568986 2.083940 4.016913 28 H 8.084803 8.696454 5.457793 6.579412 3.199209 29 H 8.675144 10.041403 5.353439 6.935366 3.109455 30 H 8.854757 9.651813 4.666888 6.941056 2.519322 31 H 4.598510 5.279035 3.344172 2.908124 3.578234 32 H 4.644287 5.888325 3.210627 2.803526 4.470558 33 H 4.397703 4.253877 4.654565 3.411988 5.310676 34 H 2.471516 7.024258 5.705256 2.120415 6.081166 35 H 4.168153 7.103216 4.594338 2.860355 3.793218 6 7 8 9 10 6 N 0.000000 7 C 6.559666 0.000000 8 C 6.668246 1.539239 0.000000 9 C 3.782061 5.905941 5.121230 0.000000 10 C 2.431246 8.091497 8.363356 5.709991 0.000000 11 C 4.826789 3.989590 3.227873 3.007547 6.178018 12 C 1.350493 7.186888 7.252877 4.210554 1.500358 13 C 2.754491 6.906066 6.488965 2.567152 3.665875 14 C 5.625984 2.544615 1.500048 3.722748 7.547083 15 C 4.751865 3.502750 2.594573 2.558194 6.586453 16 C 2.410153 6.120092 5.669499 1.507129 4.205137 17 C 4.882624 4.715807 3.919464 2.469552 7.181344 18 C 1.328782 5.990303 5.848062 2.539298 3.636468 19 H 8.038255 1.955041 3.212213 7.795747 9.255226 20 H 4.576539 8.241519 7.692017 3.992485 4.653712 21 H 4.727896 7.894981 7.108222 2.823354 5.567302 22 H 6.545052 1.102623 2.175170 6.082249 8.241559 23 H 5.770651 1.101840 2.174280 5.577685 7.117380 24 H 7.605752 2.150508 1.095419 5.813682 9.399118 25 H 6.972981 2.150868 1.094340 5.303414 8.456589 26 H 4.219459 6.648651 5.828524 1.094574 6.256601 27 H 4.563000 6.251853 5.300505 1.091870 6.201284 28 H 2.681256 7.659822 8.124588 6.147962 1.094768 29 H 2.762673 8.889586 9.161800 6.189338 1.096407 30 H 3.343358 8.630523 8.852846 6.185500 1.090704 31 H 4.007847 4.274002 3.875515 3.101394 5.146255 32 H 5.249504 4.999848 4.061019 2.884326 6.493873 33 H 5.681012 3.549973 2.813764 4.074133 6.870028 34 H 5.049350 5.711022 4.967386 2.729276 7.420336 35 H 2.052376 5.708655 5.597815 2.760978 4.482436 11 12 13 14 15 11 C 0.000000 12 C 4.944124 0.000000 13 C 3.623961 2.300133 0.000000 14 C 2.572261 6.296601 5.385166 0.000000 15 C 1.497098 5.255730 4.083330 1.372018 0.000000 16 C 3.280163 2.704984 1.415163 4.405284 3.207761 17 C 3.690007 5.782668 4.783502 2.455767 2.294145 18 C 4.029571 2.269673 2.373413 4.637423 3.716293 19 H 5.603611 8.573656 8.529631 4.466355 5.381914 20 H 4.504314 3.708053 2.000801 6.737520 5.375477 21 H 4.082667 4.303197 2.062709 5.973778 4.616940 22 H 4.660526 7.348776 7.238152 2.803445 3.884365 23 H 3.561287 6.300873 6.199772 2.786879 3.343269 24 H 4.158565 8.258167 7.422944 2.144200 3.390845 25 H 2.904221 7.366989 6.441446 2.132358 2.775656 26 H 4.046464 4.774505 3.263536 4.356898 3.386927 27 H 2.833114 4.727532 2.687913 4.020178 2.765541 28 H 6.271792 2.141178 4.335681 7.450789 6.641140 29 H 7.045980 2.136367 4.266923 8.257340 7.314896 30 H 6.435016 2.145164 3.858631 8.097890 7.057887 31 H 1.094629 3.995214 2.981871 3.235299 2.151815 32 H 1.094932 5.209682 3.466805 3.331430 2.159811 33 H 1.090940 5.759916 4.599620 2.706567 2.131542 34 H 4.627255 6.023994 5.077264 3.525660 3.315650 35 H 4.372256 3.247539 3.380824 4.339198 3.682393 16 17 18 19 20 16 C 0.000000 17 C 3.459868 0.000000 18 C 1.396332 3.625892 0.000000 19 H 7.881110 6.658110 7.671346 0.000000 20 H 3.308940 6.380366 4.371294 9.747780 0.000000 21 H 2.740566 5.259184 4.065543 9.594544 1.690156 22 H 6.297067 4.557802 5.973580 2.363295 8.755791 23 H 5.542019 4.787969 5.356234 2.354143 7.527898 24 H 6.529404 4.295167 6.715612 3.455778 8.613109 25 H 5.828085 4.546738 6.194040 3.444317 7.390169 26 H 2.184588 2.505829 2.953178 8.578791 4.627362 27 H 2.161493 3.174389 3.436768 8.097558 3.566836 28 H 4.686335 7.316786 3.935507 8.658417 5.450903 29 H 4.700367 7.620997 4.001417 10.093926 5.274055 30 H 4.704698 7.871480 4.411209 9.729768 4.362428 31 H 2.841420 4.106504 3.442835 5.782555 3.987402 32 H 3.342625 4.047813 4.396244 6.595020 3.952743 33 H 4.340588 4.422418 4.987357 4.937030 5.295786 34 H 3.710380 1.081643 3.784118 7.632529 6.699898 35 H 2.160679 3.047480 1.091909 7.432502 5.373876 21 22 23 24 25 21 H 0.000000 22 H 8.330483 0.000000 23 H 7.366779 1.777422 0.000000 24 H 7.901143 2.503206 3.065249 0.000000 25 H 6.903122 3.065871 2.510122 1.752196 0.000000 26 H 3.279518 6.693407 6.413186 6.396300 6.118812 27 H 2.209133 6.585942 5.945346 5.971167 5.277582 28 H 6.328491 7.773498 6.650409 9.163517 8.257054 29 H 6.083885 8.939536 7.953463 10.164576 9.333822 30 H 5.557669 8.896507 7.623184 9.915605 8.818695 31 H 3.912633 4.890057 3.585297 4.903341 3.634498 32 H 3.371741 5.676173 4.636738 4.866846 3.629335 33 H 5.014803 4.415684 3.184695 3.737058 2.182291 34 H 5.471706 5.441715 5.778352 5.265981 5.619968 35 H 4.859076 5.508671 5.215415 6.358916 6.123542 26 27 28 29 30 26 H 0.000000 27 H 1.762020 0.000000 28 H 6.756563 6.702727 0.000000 29 H 6.572199 6.757352 1.758526 0.000000 30 H 6.795533 6.509385 1.791122 1.782743 0.000000 31 H 4.188188 3.100032 5.216266 6.057595 5.385064 32 H 3.875968 2.321361 6.751221 7.333870 6.639726 33 H 5.086341 3.848756 6.847310 7.803512 7.070125 34 H 2.312530 3.517833 7.635420 7.716386 8.161103 35 H 2.945149 3.810152 4.632468 4.737272 5.355424 31 32 33 34 35 31 H 0.000000 32 H 1.767185 0.000000 33 H 1.769607 1.766101 0.000000 34 H 4.961259 4.865914 5.436197 0.000000 35 H 3.967934 4.847660 5.282045 3.089028 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.779449 -1.373835 -1.191466 2 8 0 4.612775 2.700840 0.480692 3 7 0 -2.990237 -0.938986 2.106248 4 7 0 0.533764 -1.501361 -0.053959 5 7 0 -3.654885 0.636836 0.561152 6 7 0 -2.705082 0.817600 -1.619579 7 6 0 3.577599 1.947022 -0.109100 8 6 0 3.559503 0.611493 0.655944 9 6 0 -0.873368 -1.919104 0.240328 10 6 0 -4.459378 2.361972 -0.950015 11 6 0 0.592151 0.160923 1.843789 12 6 0 -3.551288 1.207992 -0.642154 13 6 0 -2.847908 -0.395696 0.849172 14 6 0 2.496135 -0.337169 0.187505 15 6 0 1.229650 -0.530031 0.678680 16 6 0 -1.872770 -0.836495 -0.076834 17 6 0 1.223548 -2.027109 -1.059659 18 6 0 -1.889559 -0.185368 -1.311943 19 1 0 4.663125 3.565676 0.045100 20 1 0 -3.787682 -0.561810 2.607703 21 1 0 -2.889105 -1.938994 2.217128 22 1 0 3.756914 1.759835 -1.180820 23 1 0 2.596427 2.440230 -0.019113 24 1 0 4.549431 0.151230 0.565704 25 1 0 3.416449 0.826040 1.719469 26 1 0 -1.033869 -2.837170 -0.333679 27 1 0 -0.895517 -2.187684 1.298418 28 1 0 -3.878656 3.210440 -1.326023 29 1 0 -5.158984 2.080443 -1.745880 30 1 0 -5.023530 2.657320 -0.064500 31 1 0 -0.212508 0.828125 1.518860 32 1 0 0.164727 -0.550890 2.557587 33 1 0 1.335533 0.758460 2.373393 34 1 0 0.823630 -2.792922 -1.710464 35 1 0 -1.190571 -0.482890 -2.096266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5880616 0.2030985 0.1850629 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.7952156940 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70575940 A.U. after 12 cycles Convg = 0.2248D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000447242 RMS 0.000086693 Step number 41 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.97D-02 DXMaxT set to 2.50D-01 Eigenvalues --- -0.65123 -0.00019 0.00000 0.00025 0.00141 Eigenvalues --- 0.00379 0.00889 0.01184 0.01328 0.01451 Eigenvalues --- 0.01519 0.01714 0.01843 0.02030 0.02072 Eigenvalues --- 0.02198 0.02428 0.02463 0.02792 0.03082 Eigenvalues --- 0.03482 0.03861 0.04096 0.04768 0.05521 Eigenvalues --- 0.05767 0.06121 0.06290 0.06871 0.07318 Eigenvalues --- 0.07472 0.07608 0.07770 0.09696 0.10431 Eigenvalues --- 0.11503 0.13322 0.13668 0.14762 0.15592 Eigenvalues --- 0.15855 0.15905 0.15962 0.16028 0.16099 Eigenvalues --- 0.16125 0.16224 0.16542 0.16853 0.17288 Eigenvalues --- 0.20548 0.22210 0.22326 0.23029 0.23413 Eigenvalues --- 0.24268 0.24957 0.24994 0.25136 0.25768 Eigenvalues --- 0.26016 0.26608 0.27641 0.28734 0.30318 Eigenvalues --- 0.32294 0.34033 0.34193 0.34320 0.34443 Eigenvalues --- 0.34501 0.34524 0.34584 0.34656 0.34685 Eigenvalues --- 0.34706 0.34723 0.34761 0.34974 0.35677 Eigenvalues --- 0.36395 0.37381 0.39150 0.41052 0.42068 Eigenvalues --- 0.43808 0.44187 0.45155 0.46907 0.50665 Eigenvalues --- 0.51326 0.51659 0.52770 0.55146 0.58430 Eigenvalues --- 0.61182 0.62043 0.87046 1.577521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.651227 Eigenvector: 1 R1 -0.24959 R2 -0.01302 R3 0.11719 R4 -0.02266 R5 0.02719 R6 -0.04605 R7 -0.07899 R8 0.05218 R9 -0.15165 R10 -0.09749 R11 -0.13507 R12 0.01334 R13 0.11429 R14 -0.06555 R15 -0.00013 R16 0.02489 R17 0.01992 R18 -0.00791 R19 0.07346 R20 -0.21827 R21 0.04346 R22 0.00086 R23 0.01036 R24 0.01746 R25 0.01993 R26 0.00656 R27 0.00261 R28 0.09550 R29 -0.07943 R30 0.09535 R31 -0.13175 R32 0.10763 R33 0.58817 R34 -0.01048 R35 0.07806 R36 0.08885 A1 0.04325 A2 0.05732 A3 -0.05530 A4 0.08205 A5 -0.00229 A6 -0.10856 A7 0.06228 A8 0.04636 A9 -0.02465 A10 -0.04067 A11 -0.04322 A12 0.02607 A13 -0.02033 A14 0.04587 A15 0.07845 A16 -0.07971 A17 0.07785 A18 -0.06867 A19 0.07545 A20 0.04182 A21 -0.09501 A22 -0.03784 A23 -0.00079 A24 -0.01747 A25 -0.03951 A26 0.07873 A27 -0.06056 A28 0.03658 A29 0.02501 A30 0.00127 A31 0.00685 A32 -0.01620 A33 -0.00847 A34 -0.00958 A35 -0.06079 A36 0.06493 A37 0.08803 A38 -0.01708 A39 -0.00123 A40 -0.07870 A41 0.07405 A42 -0.03853 A43 -0.03503 A44 -0.07993 A45 0.10188 A46 -0.02134 A47 0.05789 A48 -0.05360 A49 -0.00385 A50 -0.15448 A51 -0.10093 A52 0.25541 A53 -0.06461 A54 0.05927 A55 0.00515 A56 0.06491 A57 -0.06801 A58 0.00307 A59 0.00719 A60 0.00855 A61 -0.01715 D1 -0.02330 D2 -0.00287 D3 0.01443 D4 0.02085 D5 0.04899 D6 0.00622 D7 0.10584 D8 -0.06280 D9 -0.05103 D10 -0.03858 D11 -0.02680 D12 -0.10099 D13 -0.01551 D14 0.00095 D15 -0.10924 D16 -0.02376 D17 -0.00731 D18 0.01036 D19 0.01100 D20 0.01827 D21 0.01891 D22 -0.01447 D23 -0.02110 D24 -0.02093 D25 -0.02757 D26 -0.01514 D27 0.01662 D28 0.02222 D29 0.00656 D30 0.03338 D31 0.00191 D32 -0.04954 D33 0.05155 D34 -0.03266 D35 0.02330 D36 -0.01767 D37 -0.00227 D38 0.05369 D39 0.01272 D40 -0.02534 D41 0.03062 D42 -0.01035 D43 -0.01899 D44 -0.04327 D45 -0.01620 D46 -0.04048 D47 0.06203 D48 0.03775 D49 0.02794 D50 0.00678 D51 -0.00528 D52 -0.02644 D53 -0.06503 D54 -0.08619 D55 -0.00683 D56 0.02348 D57 -0.01098 D58 0.01932 D59 -0.01770 D60 0.01260 D61 -0.00667 D62 -0.00678 D63 -0.02611 D64 -0.02621 D65 -0.02400 D66 -0.02410 D67 -0.04925 D68 -0.02979 D69 -0.03837 D70 -0.01892 D71 -0.00779 D72 -0.00784 D73 0.01577 D74 0.01573 D75 0.06082 D76 -0.04425 D77 0.04070 D78 -0.06436 Eigenvalue 2 out of range, new value = 0.000194 Eigenvector: 1 R1 -0.00009 R2 0.00090 R3 0.00666 R4 -0.00065 R5 -0.00189 R6 -0.00179 R7 -0.00305 R8 0.00391 R9 -0.00116 R10 -0.00403 R11 -0.00651 R12 0.00397 R13 0.00530 R14 -0.00328 R15 -0.00145 R16 0.00054 R17 0.00116 R18 0.00159 R19 0.00167 R20 -0.00916 R21 0.01176 R22 -0.00115 R23 -0.00477 R24 0.00130 R25 0.00224 R26 -0.00071 R27 -0.00050 R28 0.00668 R29 -0.00749 R30 0.00853 R31 -0.00700 R32 0.00500 R33 0.01494 R34 -0.00001 R35 0.00468 R36 0.00480 A1 0.00315 A2 0.00449 A3 0.00712 A4 0.02501 A5 0.02059 A6 -0.02156 A7 0.01761 A8 0.00368 A9 0.00284 A10 -0.00611 A11 0.00020 A12 -0.00136 A13 -0.00354 A14 0.00670 A15 0.00945 A16 -0.01041 A17 0.00761 A18 0.00488 A19 -0.00243 A20 -0.00004 A21 -0.00309 A22 -0.00797 A23 -0.02457 A24 0.01206 A25 -0.01985 A26 0.02253 A27 -0.00402 A28 0.01344 A29 0.00404 A30 -0.00049 A31 -0.00087 A32 -0.00049 A33 -0.00469 A34 0.00251 A35 0.00267 A36 -0.01509 A37 0.01056 A38 0.01468 A39 0.00158 A40 -0.01446 A41 0.00323 A42 -0.00232 A43 -0.00057 A44 -0.01019 A45 0.01490 A46 -0.00457 A47 -0.00388 A48 -0.00457 A49 0.01033 A50 -0.02966 A51 -0.00160 A52 0.03110 A53 0.01784 A54 -0.01503 A55 -0.00288 A56 -0.00053 A57 -0.00240 A58 0.00280 A59 0.00698 A60 -0.00232 A61 -0.00588 D1 -0.07565 D2 0.01173 D3 0.00367 D4 0.02572 D5 -0.05399 D6 -0.06148 D7 -0.04436 D8 -0.02017 D9 -0.01730 D10 0.05064 D11 0.05351 D12 0.09408 D13 0.11529 D14 0.12716 D15 0.12234 D16 0.14355 D17 0.15542 D18 0.12491 D19 0.05364 D20 0.09864 D21 0.02737 D22 -0.04418 D23 -0.06586 D24 -0.01824 D25 -0.03992 D26 -0.02517 D27 -0.00239 D28 0.02133 D29 0.01788 D30 0.03907 D31 0.01649 D32 -0.04815 D33 0.03888 D34 -0.10562 D35 -0.09689 D36 -0.10497 D37 -0.10353 D38 -0.09481 D39 -0.10289 D40 -0.10659 D41 -0.09787 D42 -0.10595 D43 -0.03848 D44 -0.14387 D45 -0.05023 D46 -0.15562 D47 -0.03866 D48 -0.14405 D49 0.11727 D50 0.10951 D51 0.10324 D52 0.09548 D53 0.07236 D54 0.06460 D55 -0.03794 D56 -0.01703 D57 -0.03644 D58 -0.01552 D59 -0.03418 D60 -0.01327 D61 0.26493 D62 0.34835 D63 0.27517 D64 0.35859 D65 0.25431 D66 0.33773 D67 -0.03548 D68 -0.02811 D69 -0.03260 D70 -0.02523 D71 -0.02347 D72 -0.10042 D73 0.07347 D74 -0.00348 D75 0.04937 D76 -0.04125 D77 0.04231 D78 -0.04831 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02788 -0.02788 Cosine: 1.000 > 0.500 Length: 0.997 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.05526698 RMS(Int)= 0.00149665 Iteration 2 RMS(Cart)= 0.00182181 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00002338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30378 0.00018 -0.00003 -0.00152 -0.00155 3.30224 R2 3.19859 -0.00002 0.00003 -0.00079 -0.00077 3.19782 R3 2.66424 -0.00010 -0.00003 -0.00097 -0.00100 2.66324 R4 1.83237 0.00000 -0.00000 0.00018 0.00018 1.83255 R5 2.60183 0.00011 0.00007 -0.00122 -0.00115 2.60068 R6 1.91753 0.00010 -0.00001 0.00033 0.00032 1.91785 R7 1.91090 0.00011 0.00001 0.00041 0.00042 1.91132 R8 2.82900 0.00010 0.00005 -0.00067 -0.00063 2.82837 R9 2.64865 0.00031 -0.00003 -0.00013 -0.00015 2.64850 R10 2.50960 0.00002 -0.00004 0.00188 0.00183 2.51143 R11 2.52468 0.00020 -0.00002 0.00217 0.00215 2.52682 R12 2.53554 -0.00010 -0.00001 -0.00103 -0.00104 2.53449 R13 2.55206 -0.00012 0.00002 -0.00166 -0.00164 2.55042 R14 2.51103 0.00007 -0.00003 0.00120 0.00117 2.51221 R15 2.90874 0.00003 -0.00006 -0.00022 -0.00027 2.90847 R16 2.08365 -0.00002 0.00001 -0.00030 -0.00030 2.08336 R17 2.08218 -0.00001 0.00003 -0.00052 -0.00049 2.08168 R18 2.83468 -0.00001 0.00002 -0.00013 -0.00011 2.83457 R19 2.07004 -0.00001 0.00002 -0.00040 -0.00038 2.06967 R20 2.06800 0.00004 0.00003 0.00200 0.00203 2.07004 R21 2.84806 0.00000 -0.00002 -0.00300 -0.00301 2.84505 R22 2.06844 -0.00002 0.00000 0.00011 0.00011 2.06855 R23 2.06333 0.00003 0.00000 0.00125 0.00125 2.06459 R24 2.83527 -0.00000 -0.00001 -0.00023 -0.00024 2.83503 R25 2.06881 0.00000 -0.00000 -0.00059 -0.00059 2.06822 R26 2.07191 -0.00001 0.00000 0.00023 0.00023 2.07214 R27 2.06113 -0.00000 0.00000 0.00009 0.00009 2.06123 R28 2.82910 0.00004 -0.00002 -0.00101 -0.00103 2.82807 R29 2.06855 -0.00004 -0.00002 0.00206 0.00204 2.07059 R30 2.06912 -0.00006 0.00002 -0.00270 -0.00267 2.06645 R31 2.06158 0.00003 0.00001 0.00184 0.00186 2.06343 R32 2.67427 -0.00001 -0.00002 -0.00103 -0.00105 2.67322 R33 2.59274 -0.00010 0.00003 -0.00371 -0.00366 2.58908 R34 2.63868 -0.00000 0.00003 -0.00027 -0.00024 2.63845 R35 2.04401 -0.00004 0.00000 -0.00128 -0.00128 2.04273 R36 2.06341 -0.00006 -0.00001 -0.00102 -0.00103 2.06238 A1 1.58927 -0.00006 -0.00001 -0.00058 -0.00058 1.58869 A2 1.90401 -0.00001 0.00004 -0.00204 -0.00201 1.90201 A3 1.96684 0.00007 0.00003 0.00156 0.00160 1.96843 A4 2.07145 -0.00003 0.00000 -0.00149 -0.00148 2.06997 A5 1.97360 -0.00003 0.00005 -0.00087 -0.00082 1.97278 A6 2.16193 0.00042 -0.00003 0.00796 0.00789 2.16982 A7 2.12540 -0.00031 0.00004 -0.00699 -0.00699 2.11841 A8 1.99580 -0.00011 -0.00001 -0.00083 -0.00085 1.99495 A9 2.06655 -0.00002 0.00000 -0.00077 -0.00078 2.06577 A10 2.02105 0.00005 0.00000 0.00130 0.00131 2.02236 A11 1.83861 0.00003 0.00001 -0.00050 -0.00049 1.83812 A12 1.95840 -0.00002 0.00000 -0.00086 -0.00086 1.95754 A13 1.96095 0.00003 -0.00004 0.00169 0.00165 1.96260 A14 1.91528 -0.00004 0.00002 -0.00184 -0.00183 1.91346 A15 1.91486 -0.00003 0.00007 -0.00184 -0.00178 1.91309 A16 1.87569 0.00003 -0.00005 0.00309 0.00304 1.87873 A17 1.98433 -0.00008 0.00013 -0.00246 -0.00233 1.98200 A18 1.88914 0.00006 -0.00008 0.00038 0.00029 1.88943 A19 1.89069 -0.00003 0.00003 -0.00039 -0.00036 1.89032 A20 1.92748 -0.00001 -0.00001 -0.00040 -0.00041 1.92708 A21 1.91220 0.00006 -0.00005 0.00092 0.00086 1.91306 A22 1.85518 0.00001 -0.00003 0.00227 0.00224 1.85742 A23 1.96219 0.00045 0.00008 0.00748 0.00753 1.96972 A24 1.84293 -0.00014 -0.00002 -0.00427 -0.00428 1.83865 A25 1.85272 -0.00009 -0.00003 0.00542 0.00533 1.85805 A26 1.97675 -0.00028 -0.00004 -0.00789 -0.00792 1.96883 A27 1.94677 0.00002 0.00003 0.00340 0.00337 1.95013 A28 1.87433 0.00003 -0.00001 -0.00414 -0.00414 1.87019 A29 1.92358 -0.00001 -0.00000 -0.00066 -0.00067 1.92292 A30 1.91522 -0.00002 0.00001 -0.00023 -0.00021 1.91501 A31 1.93343 0.00001 0.00000 0.00024 0.00025 1.93368 A32 1.86311 0.00002 0.00001 0.00006 0.00007 1.86318 A33 1.92128 -0.00000 -0.00001 0.00148 0.00147 1.92275 A34 1.90585 0.00001 -0.00001 -0.00091 -0.00093 1.90492 A35 1.94263 -0.00001 0.00009 -0.00211 -0.00202 1.94061 A36 1.95361 0.00008 -0.00000 0.00537 0.00537 1.95898 A37 1.91817 -0.00004 -0.00006 -0.00204 -0.00211 1.91607 A38 1.87843 -0.00005 -0.00003 -0.00453 -0.00456 1.87388 A39 1.88721 -0.00001 0.00004 -0.00169 -0.00166 1.88555 A40 1.88137 0.00002 -0.00005 0.00498 0.00492 1.88629 A41 2.18569 -0.00004 -0.00001 -0.00062 -0.00063 2.18506 A42 2.05634 0.00002 0.00000 0.00043 0.00043 2.05677 A43 2.04100 0.00002 0.00001 0.00013 0.00014 2.04114 A44 2.02358 0.00001 -0.00001 0.00197 0.00196 2.02554 A45 2.14809 -0.00007 -0.00000 -0.00302 -0.00302 2.14506 A46 2.11025 0.00005 0.00001 0.00105 0.00106 2.11131 A47 2.10185 -0.00020 0.00031 -0.00053 -0.00030 2.10155 A48 1.92688 0.00006 -0.00001 0.00172 0.00169 1.92857 A49 2.25424 0.00014 -0.00029 -0.00156 -0.00193 2.25231 A50 2.11207 0.00025 0.00016 0.00754 0.00763 2.11970 A51 1.94829 -0.00002 0.00002 -0.00010 -0.00008 1.94820 A52 2.22283 -0.00024 -0.00018 -0.00741 -0.00765 2.21517 A53 2.14477 -0.00001 0.00004 -0.00306 -0.00303 2.14174 A54 2.12831 0.00002 -0.00001 0.00241 0.00239 2.13070 A55 2.01005 -0.00001 -0.00002 0.00070 0.00068 2.01073 A56 1.96452 0.00012 0.00001 -0.00025 -0.00023 1.96429 A57 2.17277 -0.00003 -0.00004 0.00119 0.00114 2.17392 A58 2.14587 -0.00009 0.00003 -0.00092 -0.00089 2.14498 A59 2.17019 -0.00003 0.00001 -0.00155 -0.00157 2.16862 A60 2.01779 -0.00001 0.00001 0.00052 0.00048 2.01827 A61 2.09510 0.00003 -0.00001 0.00125 0.00120 2.09630 D1 -3.12736 0.00003 -0.00015 0.01481 0.01466 -3.11270 D2 -0.00637 0.00001 -0.00001 -0.00293 -0.00295 -0.00931 D3 0.00434 -0.00001 0.00001 -0.00088 -0.00086 0.00348 D4 -3.13044 0.00000 0.00005 -0.00465 -0.00464 -3.13508 D5 -3.12638 -0.00007 0.00002 0.00960 0.00962 -3.11675 D6 1.07360 -0.00002 -0.00001 0.01261 0.01260 1.08620 D7 -1.04227 -0.00007 0.00008 0.00798 0.00806 -1.03421 D8 0.14107 -0.00000 -0.00004 0.00482 0.00477 0.14584 D9 -3.05427 -0.00001 -0.00004 0.00479 0.00475 -3.04952 D10 2.50579 -0.00000 0.00008 0.00357 0.00365 2.50944 D11 -0.68954 -0.00001 0.00008 0.00355 0.00363 -0.68592 D12 1.20969 0.00015 0.00012 -0.02698 -0.02685 1.18284 D13 -2.90990 -0.00002 0.00009 -0.03513 -0.03504 -2.94493 D14 -0.92333 -0.00008 0.00006 -0.03933 -0.03929 -0.96262 D15 -1.91957 0.00010 0.00009 -0.04155 -0.04144 -1.96101 D16 0.24403 -0.00007 0.00006 -0.04969 -0.04963 0.19440 D17 2.23060 -0.00013 0.00003 -0.05389 -0.05389 2.17671 D18 0.01011 -0.00004 0.00011 -0.03775 -0.03776 -0.02765 D19 -3.13384 -0.00004 -0.00002 -0.02031 -0.02037 3.12898 D20 3.14019 0.00001 0.00014 -0.02420 -0.02414 3.11606 D21 -0.00376 0.00001 0.00001 -0.00677 -0.00675 -0.01050 D22 3.12912 0.00005 0.00001 0.01783 0.01775 -3.13632 D23 -0.01917 0.00004 -0.00002 0.02154 0.02146 0.00229 D24 -0.00123 0.00000 -0.00001 0.00449 0.00446 0.00323 D25 3.13367 -0.00001 -0.00005 0.00820 0.00817 -3.14134 D26 0.01933 0.00000 0.00003 0.00546 0.00549 0.02482 D27 -3.14097 0.00001 0.00005 0.00124 0.00128 -3.13969 D28 3.13305 -0.00001 -0.00000 -0.00459 -0.00459 3.12846 D29 0.04394 -0.00000 -0.00000 -0.00443 -0.00443 0.03951 D30 -0.04527 0.00001 0.00003 -0.00679 -0.00675 -0.05202 D31 3.11489 0.00000 0.00001 -0.00260 -0.00259 3.11230 D32 0.00806 -0.00002 -0.00013 0.00750 0.00737 0.01543 D33 -3.11732 -0.00002 0.00003 -0.00878 -0.00874 -3.12606 D34 3.12483 0.00004 0.00005 0.01290 0.01295 3.13778 D35 -1.00986 0.00002 0.00007 0.01099 0.01106 -0.99879 D36 0.99479 0.00004 0.00001 0.01365 0.01366 1.00845 D37 -1.04671 0.00001 0.00007 0.01060 0.01067 -1.03604 D38 1.10179 -0.00001 0.00009 0.00869 0.00878 1.11057 D39 3.10644 0.00002 0.00003 0.01135 0.01137 3.11781 D40 1.01037 0.00001 0.00006 0.01217 0.01223 1.02260 D41 -3.12431 -0.00002 0.00008 0.01026 0.01034 -3.11397 D42 -1.11967 0.00001 0.00002 0.01292 0.01294 -1.10673 D43 1.46553 0.00001 0.00019 -0.00731 -0.00710 1.45844 D44 -1.65116 0.00004 0.00001 0.01409 0.01409 -1.63707 D45 -0.66184 0.00000 0.00021 -0.00574 -0.00552 -0.66736 D46 2.50465 0.00003 0.00003 0.01566 0.01566 2.52032 D47 -2.69957 -0.00004 0.00028 -0.00882 -0.00853 -2.70810 D48 0.46692 -0.00002 0.00010 0.01258 0.01266 0.47958 D49 -2.24116 -0.00008 -0.00002 -0.01696 -0.01700 -2.25816 D50 0.88865 -0.00007 0.00001 -0.01246 -0.01247 0.87618 D51 1.95468 -0.00003 -0.00001 -0.01117 -0.01118 1.94349 D52 -1.19870 -0.00002 0.00002 -0.00667 -0.00665 -1.20535 D53 -0.16232 0.00011 0.00001 -0.00259 -0.00257 -0.16489 D54 2.96749 0.00013 0.00004 0.00191 0.00196 2.96945 D55 2.24877 0.00000 -0.00006 0.01488 0.01482 2.26359 D56 -0.90997 0.00001 -0.00004 0.01101 0.01096 -0.89901 D57 -1.98751 0.00000 -0.00005 0.01443 0.01438 -1.97313 D58 1.13693 0.00001 -0.00003 0.01055 0.01052 1.14745 D59 0.11816 0.00000 -0.00005 0.01330 0.01325 0.13141 D60 -3.04058 0.00001 -0.00003 0.00942 0.00939 -3.03119 D61 -1.20593 -0.00009 0.00016 -0.07358 -0.07342 -1.27935 D62 1.93841 -0.00009 0.00031 -0.09398 -0.09366 1.84476 D63 0.89704 -0.00010 0.00019 -0.07714 -0.07696 0.82008 D64 -2.24180 -0.00010 0.00034 -0.09754 -0.09720 -2.33900 D65 2.98702 -0.00004 0.00009 -0.06877 -0.06869 2.91833 D66 -0.15181 -0.00004 0.00024 -0.08918 -0.08893 -0.24074 D67 -0.02909 0.00002 -0.00005 0.00915 0.00909 -0.02000 D68 3.12355 0.00000 -0.00008 0.00491 0.00484 3.12838 D69 3.05617 0.00001 -0.00005 0.00914 0.00909 3.06526 D70 -0.07437 -0.00001 -0.00008 0.00491 0.00483 -0.06954 D71 0.00678 -0.00002 -0.00000 0.00582 0.00583 0.01261 D72 -3.13735 -0.00001 -0.00014 0.02465 0.02441 -3.11294 D73 3.12547 -0.00004 0.00017 -0.01388 -0.01369 3.11178 D74 -0.01866 -0.00004 0.00003 0.00494 0.00489 -0.01377 D75 -3.08233 0.00000 0.00013 -0.01090 -0.01077 -3.09310 D76 0.04238 -0.00000 -0.00005 0.00605 0.00600 0.04838 D77 0.04833 0.00002 0.00016 -0.00675 -0.00658 0.04175 D78 -3.11015 0.00001 -0.00002 0.01020 0.01019 -3.09995 Item Value Threshold Converged? Maximum Force 0.000447 0.002500 YES RMS Force 0.000087 0.001667 YES Maximum Displacement 0.336266 0.010000 NO RMS Displacement 0.055314 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.759274 0.000000 3 N 6.669141 8.644768 0.000000 4 N 2.520785 5.872225 4.172967 0.000000 5 N 7.012013 8.578062 2.305266 4.755213 0.000000 6 N 5.980882 7.840925 4.127385 4.290297 2.385298 7 C 3.575343 1.409326 7.558530 4.586758 7.434891 8 C 2.820848 2.345412 6.916916 3.755819 7.251270 9 C 3.958684 7.175940 2.978007 1.496709 3.788028 10 C 8.219042 9.234885 4.734124 6.390819 2.431572 11 C 4.040544 4.928459 3.805926 2.528366 4.449848 12 C 6.917530 8.407864 3.533140 4.949583 1.337138 13 C 6.093447 8.129393 1.376223 3.678637 1.341197 14 C 1.747468 3.712238 5.865858 2.292734 6.275834 15 C 2.570522 4.677189 4.496253 1.401527 5.040790 16 C 4.837124 7.415371 2.451572 2.501454 2.398439 17 C 1.692214 6.005465 5.378391 1.328993 5.819429 18 C 4.859666 7.316019 3.667423 3.035276 2.703044 19 H 5.417608 0.969741 9.179605 6.522951 8.892273 20 H 7.646719 9.340297 1.014880 5.165971 2.378675 21 H 6.621300 9.032160 1.011427 4.119606 3.157013 22 H 3.266404 2.091339 8.014876 4.696659 7.753108 23 H 3.992544 2.094117 6.929711 4.435748 6.592593 24 H 2.923764 2.545873 7.794022 4.388053 8.253176 25 H 3.705803 2.551250 6.687453 4.108911 7.187492 26 H 4.158223 7.936854 3.641881 2.074988 4.429411 27 H 4.503870 7.438089 2.560178 2.088143 4.015936 28 H 8.167224 8.742914 5.462773 6.596788 3.204053 29 H 8.741495 10.074876 5.349996 6.947386 3.105335 30 H 8.920367 9.712188 4.670627 6.954913 2.521339 31 H 4.575090 5.173833 3.536931 2.942077 3.655657 32 H 4.663016 5.909650 3.131766 2.789540 4.313587 33 H 4.392418 4.271120 4.701378 3.409923 5.333236 34 H 2.471276 7.008800 5.688635 2.120207 6.104685 35 H 4.210781 7.057675 4.591735 2.864422 3.793675 6 7 8 9 10 6 N 0.000000 7 C 6.563947 0.000000 8 C 6.675557 1.539096 0.000000 9 C 3.781839 5.899743 5.122407 0.000000 10 C 2.430514 8.140081 8.395539 5.708679 0.000000 11 C 4.759605 3.959498 3.214204 3.026719 6.125042 12 C 1.349624 7.222953 7.277983 4.209234 1.500233 13 C 2.753310 6.945196 6.515948 2.563139 3.665940 14 C 5.648272 2.542506 1.499988 3.723295 7.587162 15 C 4.744713 3.491641 2.591601 2.563182 6.593769 16 C 2.409590 6.125081 5.675832 1.505534 4.204969 17 C 4.930457 4.702460 3.917686 2.465289 7.229014 18 C 1.329404 5.972673 5.840632 2.539454 3.636942 19 H 8.030133 1.953319 3.210659 7.789465 9.301493 20 H 4.578064 8.310538 7.735392 3.983519 4.659730 21 H 4.724895 7.925002 7.124370 2.806845 5.569533 22 H 6.562008 1.102466 2.173586 6.062990 8.307153 23 H 5.765577 1.101578 2.172655 5.573547 7.163992 24 H 7.623923 2.150455 1.095220 5.815971 9.437135 25 H 6.957196 2.151262 1.095415 5.308363 8.460273 26 H 4.212368 6.627113 5.824031 1.094631 6.245379 27 H 4.564810 6.270983 5.318931 1.092533 6.202282 28 H 2.676027 7.713545 8.160789 6.148023 1.094455 29 H 2.766292 8.927301 9.188736 6.186487 1.096531 30 H 3.342330 8.692241 8.890514 6.183851 1.090754 31 H 3.953149 4.162648 3.802539 3.194327 5.121482 32 H 5.078603 4.998031 4.093519 2.847243 6.309777 33 H 5.659878 3.561055 2.808367 4.081834 6.869122 34 H 5.105585 5.694839 4.965278 2.720696 7.469668 35 H 2.052786 5.665904 5.578802 2.763754 4.482230 11 12 13 14 15 11 C 0.000000 12 C 4.897170 0.000000 13 C 3.631828 2.300101 0.000000 14 C 2.565177 6.329979 5.411464 0.000000 15 C 1.496552 5.261516 4.099889 1.370080 0.000000 16 C 3.262938 2.704926 1.414609 4.416984 3.208785 17 C 3.692949 5.824564 4.799618 2.454193 2.294258 18 C 3.968419 2.270392 2.373352 4.644396 3.700824 19 H 5.574166 8.605811 8.572870 4.463007 5.371401 20 H 4.557110 3.712351 2.001423 6.768816 5.403771 21 H 4.143356 4.303783 2.061461 5.978165 4.630518 22 H 4.622805 7.395781 7.273056 2.794453 3.863825 23 H 3.520812 6.335786 6.245990 2.787869 3.331151 24 H 4.151966 8.288037 7.446525 2.143703 3.390792 25 H 2.894790 7.368743 6.459382 2.133737 2.775920 26 H 4.070010 4.764082 3.250976 4.350540 3.389664 27 H 2.903720 4.728554 2.686443 4.030719 2.791668 28 H 6.205261 2.140353 4.337889 7.496942 6.648231 29 H 6.994095 2.136195 4.263357 8.292918 7.319090 30 H 6.392664 2.145269 3.859698 8.139825 7.069099 31 H 1.095711 3.990751 3.105513 3.197417 2.150725 32 H 1.093516 5.033589 3.336750 3.352127 2.162015 33 H 1.091923 5.758836 4.624826 2.702018 2.130283 34 H 4.630812 6.066907 5.085703 3.523610 3.314912 35 H 4.305299 3.247592 3.380382 4.338259 3.659356 16 17 18 19 20 16 C 0.000000 17 C 3.478736 0.000000 18 C 1.396207 3.664201 0.000000 19 H 7.883338 6.641618 7.642817 0.000000 20 H 3.307437 6.380680 4.372090 9.834582 0.000000 21 H 2.734526 5.232797 4.061440 9.638021 1.690020 22 H 6.298138 4.531937 5.960726 2.364915 8.814409 23 H 5.547414 4.777425 5.329884 2.350600 7.612322 24 H 6.538449 4.297197 6.718939 3.452938 8.644679 25 H 5.826484 4.549262 6.171181 3.445757 7.431292 26 H 2.177708 2.488708 2.949686 8.555561 4.608344 27 H 2.162972 3.159170 3.438947 8.122345 3.557156 28 H 4.685772 7.373543 3.931851 8.707123 5.462024 29 H 4.699639 7.666483 4.005316 10.127018 5.272459 30 H 4.704849 7.914473 4.411579 9.795798 4.371200 31 H 2.903246 4.120885 3.405936 5.659819 4.182227 32 H 3.221296 4.048695 4.247931 6.596929 3.872844 33 H 4.340730 4.419314 4.961315 4.953750 5.353446 34 H 3.728248 1.080966 3.832869 7.611843 6.684837 35 H 2.160848 3.094605 1.091365 7.374503 5.373406 21 22 23 24 25 21 H 0.000000 22 H 8.343557 0.000000 23 H 7.410763 1.779067 0.000000 24 H 7.905951 2.504983 3.063905 0.000000 25 H 6.926614 3.065558 2.503590 1.754367 0.000000 26 H 3.256586 6.653080 6.392223 6.395437 6.124496 27 H 2.189511 6.587623 5.972007 5.983203 5.305356 28 H 6.332228 7.851355 6.698543 9.208358 8.259241 29 H 6.081217 8.992832 7.987203 10.199069 9.334431 30 H 5.563546 8.973556 7.687370 9.955599 8.828400 31 H 4.109960 4.775100 3.457271 4.840519 3.566446 32 H 3.342130 5.660262 4.606541 4.918472 3.675795 33 H 5.058278 4.421509 3.202355 3.724538 2.169196 34 H 5.429900 5.412015 5.764375 5.268992 5.622706 35 H 4.852490 5.468533 5.158230 6.356283 6.092105 26 27 28 29 30 26 H 0.000000 27 H 1.759916 0.000000 28 H 6.746818 6.707066 0.000000 29 H 6.558264 6.754901 1.758420 0.000000 30 H 6.784580 6.509949 1.791827 1.782299 0.000000 31 H 4.271660 3.264614 5.149613 6.035092 5.387483 32 H 3.867711 2.346785 6.561307 7.155806 6.457575 33 H 5.095512 3.885787 6.840417 7.800934 7.077169 34 H 2.286916 3.490015 7.695399 7.765013 8.203128 35 H 2.945684 3.814405 4.628334 4.740258 5.355141 31 32 33 34 35 31 H 0.000000 32 H 1.763967 0.000000 33 H 1.770214 1.768914 0.000000 34 H 4.984447 4.861878 5.432426 0.000000 35 H 3.900691 4.721993 5.247111 3.156362 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.813849 -1.394445 -1.150744 2 8 0 4.629024 2.695316 0.470886 3 7 0 -3.015430 -1.012531 2.066567 4 7 0 0.540679 -1.485739 -0.065057 5 7 0 -3.688055 0.597361 0.559890 6 7 0 -2.707743 0.859942 -1.598741 7 6 0 3.594323 1.936455 -0.111972 8 6 0 3.562196 0.617053 0.679839 9 6 0 -0.869223 -1.908322 0.206492 10 6 0 -4.495463 2.356493 -0.911873 11 6 0 0.571779 0.229202 1.792534 12 6 0 -3.573594 1.208483 -0.623903 13 6 0 -2.867532 -0.428845 0.829059 14 6 0 2.507474 -0.339616 0.208342 15 6 0 1.228431 -0.509808 0.668995 16 6 0 -1.872164 -0.826482 -0.094112 17 6 0 1.248870 -2.030129 -1.049093 18 6 0 -1.877673 -0.136990 -1.308181 19 1 0 4.681134 3.553879 0.023056 20 1 0 -3.827998 -0.669240 2.568430 21 1 0 -2.894084 -2.013391 2.147440 22 1 0 3.783373 1.724644 -1.177255 23 1 0 2.614772 2.435146 -0.039434 24 1 0 4.553048 0.154753 0.616618 25 1 0 3.397811 0.853886 1.736638 26 1 0 -1.022985 -2.808874 -0.396483 27 1 0 -0.904599 -2.212748 1.255159 28 1 0 -3.923708 3.220291 -1.265120 29 1 0 -5.185986 2.083179 -1.718631 30 1 0 -5.070273 2.623564 -0.024173 31 1 0 -0.152607 0.960001 1.415999 32 1 0 0.036870 -0.440431 2.471682 33 1 0 1.325300 0.767419 2.371173 34 1 0 0.854574 -2.796041 -1.702084 35 1 0 -1.169113 -0.405634 -2.093580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5948210 0.2020015 0.1832179 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.1961625953 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70568626 A.U. after 12 cycles Convg = 0.3948D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001999139 RMS 0.000420366 Step number 42 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.01D+00 RLast= 2.50D-01 DXMaxT set to 1.25D-01 Eigenvalues --- -0.00600 0.00000 0.00017 0.00138 0.00391 Eigenvalues --- 0.00826 0.00965 0.01262 0.01377 0.01492 Eigenvalues --- 0.01570 0.01727 0.01845 0.02044 0.02089 Eigenvalues --- 0.02273 0.02454 0.02708 0.02933 0.03340 Eigenvalues --- 0.03574 0.04112 0.04756 0.05307 0.05761 Eigenvalues --- 0.05917 0.06321 0.06593 0.07273 0.07480 Eigenvalues --- 0.07493 0.07761 0.09552 0.10234 0.11070 Eigenvalues --- 0.12606 0.13658 0.13755 0.15107 0.15630 Eigenvalues --- 0.15899 0.15908 0.16015 0.16049 0.16109 Eigenvalues --- 0.16124 0.16245 0.16586 0.16894 0.20138 Eigenvalues --- 0.20249 0.22555 0.22710 0.23262 0.23696 Eigenvalues --- 0.24365 0.24982 0.25184 0.25637 0.25813 Eigenvalues --- 0.27034 0.28086 0.28604 0.29465 0.30786 Eigenvalues --- 0.32473 0.34046 0.34197 0.34354 0.34456 Eigenvalues --- 0.34509 0.34525 0.34597 0.34672 0.34702 Eigenvalues --- 0.34710 0.34760 0.34832 0.35007 0.35746 Eigenvalues --- 0.36866 0.38133 0.39631 0.41048 0.42232 Eigenvalues --- 0.43822 0.44234 0.45053 0.47351 0.50679 Eigenvalues --- 0.51328 0.51724 0.52804 0.55315 0.58777 Eigenvalues --- 0.61190 0.62444 0.85999 1.809541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.006004 Eigenvector: 1 R1 -0.04059 R2 -0.01073 R3 0.01620 R4 -0.00481 R5 0.00676 R6 -0.00441 R7 -0.00882 R8 0.02783 R9 0.00144 R10 -0.02721 R11 -0.02092 R12 0.00400 R13 0.02075 R14 -0.01162 R15 0.00576 R16 0.00875 R17 0.00242 R18 -0.01261 R19 0.01638 R20 -0.05056 R21 0.00451 R22 -0.00197 R23 0.00664 R24 0.00434 R25 0.00372 R26 0.00177 R27 0.00040 R28 0.02158 R29 -0.02314 R30 0.01451 R31 -0.03033 R32 0.01567 R33 0.11226 R34 -0.00048 R35 0.01624 R36 0.01692 A1 0.00145 A2 0.02513 A3 -0.03274 A4 0.01247 A5 -0.01345 A6 0.00918 A7 -0.01051 A8 0.00135 A9 -0.00911 A10 -0.01081 A11 -0.00668 A12 0.02094 A13 0.00019 A14 0.01732 A15 0.02387 A16 -0.05243 A17 0.02728 A18 -0.02039 A19 0.03641 A20 0.03022 A21 -0.03620 A22 -0.04147 A23 0.02782 A24 -0.02507 A25 -0.01594 A26 0.02581 A27 -0.04043 A28 0.02699 A29 0.01031 A30 -0.00329 A31 0.00467 A32 -0.00628 A33 0.00201 A34 -0.00804 A35 -0.01903 A36 0.03718 A37 0.02556 A38 -0.01094 A39 0.00307 A40 -0.03832 A41 0.01931 A42 -0.00625 A43 -0.01228 A44 -0.01291 A45 0.01868 A46 -0.00449 A47 -0.01796 A48 -0.00072 A49 0.01890 A50 -0.02382 A51 -0.02984 A52 0.05336 A53 -0.03455 A54 0.03019 A55 0.00390 A56 0.02814 A57 -0.03070 A58 0.00252 A59 0.00047 A60 0.00725 A61 -0.00773 D1 0.00054 D2 0.00647 D3 0.02060 D4 0.03648 D5 0.25175 D6 0.22364 D7 0.27658 D8 -0.15217 D9 -0.12529 D10 -0.19899 D11 -0.17211 D12 -0.12960 D13 -0.09781 D14 -0.08529 D15 -0.11957 D16 -0.08778 D17 -0.07527 D18 0.03731 D19 0.05698 D20 0.02793 D21 0.04760 D22 -0.05148 D23 -0.06712 D24 -0.04238 D25 -0.05802 D26 -0.04224 D27 -0.00088 D28 0.06929 D29 0.04219 D30 0.03533 D31 -0.00577 D32 -0.03102 D33 0.07450 D34 0.03068 D35 0.07295 D36 0.03256 D37 0.06090 D38 0.10317 D39 0.06277 D40 0.02156 D41 0.06383 D42 0.02343 D43 -0.04627 D44 -0.05271 D45 -0.06154 D46 -0.06798 D47 -0.00713 D48 -0.01357 D49 -0.12184 D50 -0.20196 D51 -0.12774 D52 -0.20786 D53 -0.15185 D54 -0.23197 D55 0.01338 D56 0.05172 D57 0.00987 D58 0.04820 D59 0.00069 D60 0.03903 D61 -0.18695 D62 -0.21074 D63 -0.18871 D64 -0.21250 D65 -0.19533 D66 -0.21912 D67 -0.14012 D68 -0.06521 D69 -0.11216 D70 -0.03725 D71 -0.03036 D72 -0.00849 D73 -0.02487 D74 -0.00300 D75 0.10674 D76 -0.00323 D77 0.03208 D78 -0.07789 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.13091 0.60291 0.04112 0.22507 Cosine: 0.501 > 0.500 Length: 1.030 GDIIS step was calculated using 4 of the last 5 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.03768500 RMS(Int)= 0.00038209 Iteration 2 RMS(Cart)= 0.00060420 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30224 0.00051 0.00118 -0.00111 0.00008 3.30232 R2 3.19782 0.00030 0.00045 -0.00006 0.00040 3.19822 R3 2.66324 0.00034 0.00063 0.00022 0.00084 2.66409 R4 1.83255 -0.00003 -0.00011 0.00001 -0.00010 1.83245 R5 2.60068 0.00095 0.00057 -0.00002 0.00055 2.60123 R6 1.91785 -0.00002 -0.00021 0.00002 -0.00019 1.91765 R7 1.91132 -0.00013 -0.00029 -0.00003 -0.00033 1.91099 R8 2.82837 -0.00021 0.00009 0.00104 0.00113 2.82950 R9 2.64850 -0.00042 0.00019 -0.00051 -0.00032 2.64818 R10 2.51143 -0.00042 -0.00119 0.00043 -0.00076 2.51068 R11 2.52682 -0.00057 -0.00134 0.00017 -0.00117 2.52565 R12 2.53449 0.00001 0.00062 0.00004 0.00067 2.53516 R13 2.55042 0.00026 0.00098 0.00001 0.00099 2.55141 R14 2.51221 -0.00027 -0.00067 -0.00005 -0.00072 2.51149 R15 2.90847 0.00038 0.00024 -0.00019 0.00005 2.90852 R16 2.08336 0.00009 0.00021 -0.00015 0.00006 2.08342 R17 2.08168 0.00010 0.00028 0.00002 0.00030 2.08198 R18 2.83457 0.00018 0.00001 0.00028 0.00029 2.83485 R19 2.06967 0.00009 0.00026 -0.00007 0.00019 2.06985 R20 2.07004 -0.00067 -0.00140 0.00016 -0.00123 2.06880 R21 2.84505 0.00059 0.00207 -0.00060 0.00147 2.84652 R22 2.06855 0.00007 -0.00002 -0.00019 -0.00021 2.06834 R23 2.06459 -0.00029 -0.00073 -0.00020 -0.00093 2.06366 R24 2.83503 0.00006 0.00018 -0.00004 0.00014 2.83517 R25 2.06822 0.00014 0.00041 -0.00012 0.00029 2.06851 R26 2.07214 -0.00004 -0.00018 0.00012 -0.00006 2.07208 R27 2.06123 -0.00003 -0.00007 0.00000 -0.00006 2.06116 R28 2.82807 0.00055 0.00070 0.00013 0.00084 2.82891 R29 2.07059 -0.00037 -0.00134 0.00026 -0.00108 2.06952 R30 2.06645 0.00068 0.00177 -0.00040 0.00137 2.06782 R31 2.06343 -0.00058 -0.00125 0.00020 -0.00105 2.06238 R32 2.67322 0.00083 0.00076 -0.00006 0.00069 2.67392 R33 2.58908 0.00200 0.00235 0.00015 0.00249 2.59157 R34 2.63845 -0.00017 0.00006 0.00008 0.00015 2.63859 R35 2.04273 0.00039 0.00084 -0.00012 0.00072 2.04345 R36 2.06238 0.00027 0.00064 0.00009 0.00073 2.06311 A1 1.58869 0.00014 0.00036 0.00010 0.00046 1.58915 A2 1.90201 0.00045 0.00128 -0.00027 0.00101 1.90301 A3 1.96843 -0.00011 -0.00077 0.00031 -0.00046 1.96797 A4 2.06997 0.00025 0.00125 0.00069 0.00194 2.07190 A5 1.97278 -0.00009 0.00075 0.00052 0.00128 1.97405 A6 2.16982 -0.00196 -0.00508 0.00094 -0.00411 2.16570 A7 2.11841 0.00167 0.00448 -0.00091 0.00359 2.12201 A8 1.99495 0.00029 0.00056 -0.00004 0.00052 1.99547 A9 2.06577 0.00008 0.00045 0.00005 0.00051 2.06628 A10 2.02236 -0.00011 -0.00079 -0.00015 -0.00093 2.02143 A11 1.83812 0.00023 0.00029 0.00002 0.00031 1.83843 A12 1.95754 -0.00003 0.00053 -0.00032 0.00021 1.95776 A13 1.96260 -0.00023 -0.00095 -0.00006 -0.00100 1.96160 A14 1.91346 0.00009 0.00117 -0.00019 0.00098 1.91444 A15 1.91309 0.00016 0.00105 0.00032 0.00137 1.91446 A16 1.87873 -0.00018 -0.00193 0.00022 -0.00170 1.87702 A17 1.98200 0.00018 0.00140 -0.00029 0.00112 1.98311 A18 1.88943 -0.00010 -0.00012 0.00035 0.00024 1.88967 A19 1.89032 0.00001 0.00021 -0.00022 -0.00001 1.89032 A20 1.92708 0.00004 0.00026 0.00003 0.00029 1.92737 A21 1.91306 -0.00008 -0.00053 0.00004 -0.00049 1.91257 A22 1.85742 -0.00006 -0.00141 0.00011 -0.00130 1.85612 A23 1.96972 -0.00099 -0.00465 0.00003 -0.00461 1.96510 A24 1.83865 0.00062 0.00280 -0.00049 0.00231 1.84096 A25 1.85805 -0.00040 -0.00325 -0.00046 -0.00368 1.85437 A26 1.96883 0.00042 0.00509 -0.00098 0.00411 1.97294 A27 1.95013 0.00032 -0.00252 0.00196 -0.00054 1.94959 A28 1.87019 0.00004 0.00262 -0.00019 0.00243 1.87262 A29 1.92292 0.00011 0.00039 0.00018 0.00057 1.92349 A30 1.91501 -0.00004 0.00017 -0.00023 -0.00006 1.91495 A31 1.93368 -0.00000 -0.00017 0.00005 -0.00012 1.93356 A32 1.86318 0.00000 -0.00004 -0.00004 -0.00008 1.86310 A33 1.92275 -0.00009 -0.00108 0.00061 -0.00047 1.92228 A34 1.90492 0.00002 0.00074 -0.00058 0.00016 1.90508 A35 1.94061 -0.00026 0.00125 -0.00080 0.00045 1.94106 A36 1.95898 -0.00011 -0.00368 0.00165 -0.00202 1.95696 A37 1.91607 0.00038 0.00152 -0.00025 0.00127 1.91734 A38 1.87388 0.00024 0.00313 -0.00117 0.00196 1.87584 A39 1.88555 0.00007 0.00104 -0.00037 0.00067 1.88622 A40 1.88629 -0.00032 -0.00323 0.00090 -0.00232 1.88397 A41 2.18506 0.00019 0.00041 0.00006 0.00047 2.18553 A42 2.05677 -0.00025 -0.00027 -0.00009 -0.00036 2.05641 A43 2.04114 0.00006 -0.00009 0.00003 -0.00006 2.04108 A44 2.02554 -0.00064 -0.00118 -0.00044 -0.00162 2.02392 A45 2.14506 0.00083 0.00182 0.00057 0.00239 2.14745 A46 2.11131 -0.00019 -0.00063 -0.00016 -0.00079 2.11052 A47 2.10155 -0.00011 -0.00025 0.00054 0.00030 2.10185 A48 1.92857 -0.00064 -0.00111 0.00024 -0.00086 1.92771 A49 2.25231 0.00076 0.00170 -0.00078 0.00095 2.25326 A50 2.11970 -0.00160 -0.00529 0.00123 -0.00403 2.11567 A51 1.94820 0.00001 0.00004 -0.00010 -0.00006 1.94814 A52 2.21517 0.00160 0.00531 -0.00116 0.00418 2.21936 A53 2.14174 0.00080 0.00133 0.00224 0.00357 2.14531 A54 2.13070 -0.00065 -0.00091 -0.00230 -0.00321 2.12749 A55 2.01073 -0.00015 -0.00044 0.00007 -0.00038 2.01035 A56 1.96429 0.00021 0.00018 -0.00021 -0.00003 1.96426 A57 2.17392 -0.00017 -0.00072 0.00024 -0.00047 2.17344 A58 2.14498 -0.00004 0.00052 -0.00004 0.00049 2.14546 A59 2.16862 0.00019 0.00096 0.00009 0.00105 2.16967 A60 2.01827 -0.00007 -0.00040 0.00030 -0.00010 2.01817 A61 2.09630 -0.00012 -0.00063 -0.00039 -0.00102 2.09528 D1 -3.11270 -0.00021 -0.00950 -0.00041 -0.00992 -3.12262 D2 -0.00931 0.00006 0.00197 -0.00027 0.00170 -0.00761 D3 0.00348 0.00006 0.00053 0.00001 0.00054 0.00402 D4 -3.13508 0.00016 0.00273 0.00144 0.00419 -3.13089 D5 -3.11675 -0.00005 -0.00612 -0.00310 -0.00922 -3.12597 D6 1.08620 -0.00028 -0.00800 -0.00271 -0.01071 1.07549 D7 -1.03421 0.00015 -0.00518 -0.00273 -0.00791 -1.04212 D8 0.14584 -0.00011 -0.00336 0.00071 -0.00265 0.14319 D9 -3.04952 -0.00015 -0.00322 0.00007 -0.00315 -3.05267 D10 2.50944 -0.00008 -0.00161 0.00271 0.00110 2.51055 D11 -0.68592 -0.00013 -0.00147 0.00207 0.00060 -0.68532 D12 1.18284 -0.00019 0.01978 -0.01048 0.00930 1.19214 D13 -2.94493 0.00015 0.02519 -0.01201 0.01318 -2.93175 D14 -0.96262 0.00031 0.02799 -0.01264 0.01536 -0.94727 D15 -1.96101 -0.00026 0.02971 -0.01647 0.01324 -1.94777 D16 0.19440 0.00008 0.03512 -0.01800 0.01712 0.21152 D17 2.17671 0.00023 0.03792 -0.01863 0.01929 2.19601 D18 -0.02765 0.00030 0.02532 -0.00818 0.01720 -0.01045 D19 3.12898 0.00013 0.01371 -0.00608 0.00765 3.13663 D20 3.11606 0.00037 0.01605 -0.00257 0.01351 3.12957 D21 -0.01050 0.00019 0.00444 -0.00046 0.00397 -0.00653 D22 -3.13632 -0.00008 -0.01195 0.00568 -0.00622 3.14064 D23 0.00229 -0.00018 -0.01412 0.00428 -0.00981 -0.00751 D24 0.00323 -0.00015 -0.00291 0.00025 -0.00265 0.00058 D25 -3.14134 -0.00025 -0.00507 -0.00115 -0.00623 3.13561 D26 0.02482 -0.00011 -0.00360 0.00029 -0.00331 0.02151 D27 -3.13969 0.00000 -0.00067 0.00024 -0.00043 -3.14012 D28 3.12846 0.00001 0.00298 -0.00062 0.00237 3.13083 D29 0.03951 0.00002 0.00277 -0.00001 0.00275 0.04227 D30 -0.05202 0.00027 0.00445 0.00051 0.00496 -0.04707 D31 3.11230 0.00016 0.00155 0.00056 0.00211 3.11441 D32 0.01543 -0.00036 -0.00473 -0.00165 -0.00638 0.00905 D33 -3.12606 0.00028 0.00560 0.00021 0.00580 -3.12025 D34 3.13778 -0.00011 -0.00781 -0.00311 -0.01092 3.12686 D35 -0.99879 -0.00001 -0.00661 -0.00300 -0.00961 -1.00841 D36 1.00845 -0.00013 -0.00822 -0.00280 -0.01102 0.99743 D37 -1.03604 0.00003 -0.00639 -0.00357 -0.00996 -1.04601 D38 1.11057 0.00012 -0.00519 -0.00347 -0.00866 1.10191 D39 3.11781 0.00001 -0.00680 -0.00327 -0.01007 3.10775 D40 1.02260 -0.00005 -0.00742 -0.00322 -0.01064 1.01196 D41 -3.11397 0.00005 -0.00622 -0.00312 -0.00933 -3.12331 D42 -1.10673 -0.00007 -0.00782 -0.00292 -0.01074 -1.11747 D43 1.45844 0.00016 0.00056 0.01277 0.01333 1.47176 D44 -1.63707 -0.00013 -0.01323 0.01257 -0.00065 -1.63773 D45 -0.66736 0.00013 -0.00048 0.01250 0.01201 -0.65535 D46 2.52032 -0.00016 -0.01427 0.01230 -0.00197 2.51835 D47 -2.70810 0.00023 0.00140 0.01232 0.01372 -2.69438 D48 0.47958 -0.00006 -0.01239 0.01212 -0.00026 0.47932 D49 -2.25816 0.00066 0.00433 0.02587 0.03021 -2.22795 D50 0.87618 0.00054 0.00168 0.02618 0.02787 0.90405 D51 1.94349 0.00027 0.00039 0.02719 0.02758 1.97108 D52 -1.20535 0.00015 -0.00226 0.02750 0.02524 -1.18011 D53 -0.16489 -0.00032 -0.00483 0.02671 0.02187 -0.14302 D54 2.96945 -0.00045 -0.00749 0.02702 0.01952 2.98897 D55 2.26359 -0.00007 -0.01194 0.00982 -0.00212 2.26147 D56 -0.89901 0.00003 -0.00925 0.00977 0.00052 -0.89849 D57 -1.97313 -0.00003 -0.01166 0.00974 -0.00192 -1.97505 D58 1.14745 0.00008 -0.00897 0.00969 0.00072 1.14818 D59 0.13141 -0.00004 -0.01073 0.00889 -0.00184 0.12957 D60 -3.03119 0.00007 -0.00804 0.00884 0.00080 -3.03039 D61 -1.27935 -0.00011 0.05218 -0.02423 0.02796 -1.25140 D62 1.84476 0.00007 0.06570 -0.02666 0.03903 1.88379 D63 0.82008 -0.00006 0.05453 -0.02514 0.02939 0.84947 D64 -2.33900 0.00012 0.06805 -0.02758 0.04047 -2.29853 D65 2.91833 -0.00027 0.04910 -0.02309 0.02601 2.94434 D66 -0.24074 -0.00009 0.06262 -0.02553 0.03708 -0.20366 D67 -0.02000 -0.00015 -0.00555 -0.00003 -0.00557 -0.02557 D68 3.12838 -0.00003 -0.00306 -0.00030 -0.00336 3.12503 D69 3.06526 -0.00021 -0.00542 -0.00070 -0.00612 3.05914 D70 -0.06954 -0.00009 -0.00293 -0.00098 -0.00391 -0.07345 D71 0.01261 -0.00015 -0.00386 0.00046 -0.00340 0.00921 D72 -3.11294 -0.00030 -0.01628 0.00268 -0.01355 -3.12649 D73 3.11178 0.00013 0.00884 0.00065 0.00948 3.12126 D74 -0.01377 -0.00002 -0.00358 0.00287 -0.00067 -0.01445 D75 -3.09310 0.00038 0.00654 0.00160 0.00814 -3.08497 D76 0.04838 -0.00028 -0.00422 -0.00034 -0.00456 0.04383 D77 0.04175 0.00027 0.00409 0.00189 0.00598 0.04772 D78 -3.09995 -0.00039 -0.00667 -0.00005 -0.00672 -3.10667 Item Value Threshold Converged? Maximum Force 0.001999 0.002500 YES RMS Force 0.000420 0.001667 YES Maximum Displacement 0.150652 0.010000 NO RMS Displacement 0.037789 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.770771 0.000000 3 N 6.651463 8.570732 0.000000 4 N 2.520631 5.875943 4.162438 0.000000 5 N 6.981715 8.520942 2.304648 4.742281 0.000000 6 N 5.960739 7.854726 4.128477 4.287841 2.385506 7 C 3.584751 1.409773 7.495786 4.593217 7.382936 8 C 2.821258 2.346055 6.868245 3.757112 7.213754 9 C 3.960357 7.175017 2.986258 1.497309 3.790471 10 C 8.183143 9.198577 4.732661 6.380134 2.430849 11 C 4.042392 4.931344 3.740436 2.525757 4.430310 12 C 6.888210 8.380780 3.532515 4.940448 1.336517 13 C 6.072684 8.081349 1.376514 3.667865 1.341551 14 C 1.747511 3.713491 5.829203 2.293630 6.241749 15 C 2.570825 4.677084 4.458888 1.401357 5.015489 16 C 4.827918 7.408604 2.453741 2.498765 2.398528 17 C 1.692424 6.014788 5.376770 1.328592 5.803196 18 C 4.852847 7.345228 3.668714 3.039384 2.702368 19 H 5.429730 0.969689 9.104390 6.529906 8.833697 20 H 7.623369 9.245880 1.014777 5.153159 2.376673 21 H 6.621111 8.970971 1.011254 4.118069 3.157466 22 H 3.284628 2.091900 7.965890 4.712302 7.704398 23 H 3.997928 2.093946 6.856254 4.439743 6.533801 24 H 2.920719 2.551214 7.753709 4.387518 8.218032 25 H 3.702843 2.546431 6.634991 4.108303 7.158648 26 H 4.165899 7.943837 3.667306 2.077180 4.442316 27 H 4.505967 7.421342 2.567790 2.085536 4.019256 28 H 8.121539 8.711408 5.461816 6.583801 3.203201 29 H 8.718476 10.058227 5.348838 6.943053 3.105285 30 H 8.878559 9.647500 4.668151 6.940243 2.520423 31 H 4.586176 5.212919 3.408204 2.927898 3.592393 32 H 4.654926 5.896425 3.118503 2.793735 4.359160 33 H 4.395399 4.257006 4.632446 3.410492 5.296848 34 H 2.471497 7.021115 5.703776 2.120444 6.098717 35 H 4.214326 7.120199 4.593491 2.874995 3.793422 6 7 8 9 10 6 N 0.000000 7 C 6.574754 0.000000 8 C 6.684237 1.539125 0.000000 9 C 3.780932 5.902696 5.122384 0.000000 10 C 2.430971 8.104087 8.372196 5.709133 0.000000 11 C 4.796624 3.968943 3.221964 3.016701 6.138797 12 C 1.350149 7.196227 7.260191 4.209724 1.500305 13 C 2.754242 6.902930 6.483686 2.566639 3.665929 14 C 5.645914 2.543587 1.500140 3.723507 7.560507 15 C 4.753479 3.494761 2.593500 2.560782 6.582085 16 C 2.409992 6.120734 5.672123 1.506311 4.204993 17 C 4.911989 4.712504 3.918732 2.467949 7.205710 18 C 1.329024 6.000728 5.862140 2.537954 3.636603 19 H 8.048376 1.954342 3.211597 7.792030 9.263962 20 H 4.577431 8.230486 7.674471 3.991599 4.655858 21 H 4.727961 7.876857 7.085657 2.819546 5.569213 22 H 6.567064 1.102496 2.174353 6.075986 8.263934 23 H 5.780813 1.101739 2.173806 5.572993 7.127231 24 H 7.625301 2.150728 1.095320 5.815666 9.410499 25 H 6.980629 2.150801 1.094762 5.306480 8.454366 26 H 4.208929 6.638266 5.826947 1.094519 6.250528 27 H 4.565576 6.260121 5.309282 1.092040 6.204677 28 H 2.676755 7.678568 8.139749 6.147345 1.094610 29 H 2.766880 8.910856 9.178437 6.188023 1.096499 30 H 3.342719 8.631872 8.849855 6.184691 1.090720 31 H 3.985752 4.206048 3.835587 3.154494 5.120500 32 H 5.156917 4.996587 4.082390 2.858226 6.381668 33 H 5.680412 3.551975 2.812817 4.077025 6.860690 34 H 5.082637 5.707709 4.966524 2.725489 7.450096 35 H 2.052704 5.726808 5.622686 2.759601 4.482528 11 12 13 14 15 11 C 0.000000 12 C 4.909068 0.000000 13 C 3.601301 2.300221 0.000000 14 C 2.569413 6.308282 5.383065 0.000000 15 C 1.496995 5.251744 4.074612 1.371397 0.000000 16 C 3.265150 2.704893 1.414975 4.410495 3.205479 17 C 3.691574 5.804836 4.790421 2.454927 2.294168 18 C 4.008186 2.269854 2.373444 4.655299 3.719432 19 H 5.582114 8.579240 8.525123 4.464888 5.374032 20 H 4.485115 3.709796 2.001303 6.723763 5.360667 21 H 4.073069 4.304479 2.062731 5.953321 4.599521 22 H 4.637956 7.365615 7.238454 2.801017 3.874060 23 H 3.531552 6.307550 6.196504 2.785832 3.331966 24 H 4.158681 8.267693 7.417900 2.144122 3.392408 25 H 2.903161 7.365171 6.430749 2.133022 2.777110 26 H 4.058766 4.768876 3.266094 4.354261 3.388794 27 H 2.870953 4.730561 2.689257 4.025030 2.779218 28 H 6.234859 2.140942 4.338147 7.468991 6.639964 29 H 7.010184 2.136193 4.263734 8.277774 7.315009 30 H 6.389893 2.145221 3.859243 8.101415 7.046542 31 H 1.095141 3.981977 3.021773 3.214248 2.151002 32 H 1.094243 5.101894 3.365925 3.345121 2.161546 33 H 1.091366 5.751647 4.585964 2.705457 2.131171 34 H 4.629098 6.050758 5.087542 3.524604 3.315263 35 H 4.359628 3.247617 3.380662 4.367618 3.693780 16 17 18 19 20 16 C 0.000000 17 C 3.472289 0.000000 18 C 1.396284 3.653065 0.000000 19 H 7.879582 6.653760 7.677258 0.000000 20 H 3.308797 6.376846 4.371896 9.736878 0.000000 21 H 2.738884 5.246995 4.064766 9.577026 1.690503 22 H 6.299224 4.552412 5.987684 2.362526 8.748643 23 H 5.540416 4.784460 5.361694 2.353736 7.520013 24 H 6.533533 4.294905 6.732967 3.455330 8.593305 25 H 5.827417 4.546963 6.202534 3.444490 7.366264 26 H 2.181172 2.497103 2.941504 8.567412 4.635840 27 H 2.162902 3.164251 3.438588 8.108035 3.565196 28 H 4.686097 7.341262 3.932647 8.673810 5.458160 29 H 4.700113 7.652495 4.004615 10.111799 5.269303 30 H 4.704542 7.889762 4.411059 9.726699 4.366185 31 H 2.871828 4.115836 3.437219 5.706657 4.046022 32 H 3.265831 4.046697 4.319528 6.592456 3.857157 33 H 4.336532 4.420720 4.989029 4.940516 5.271532 34 H 3.724605 1.081346 3.813772 7.627934 6.700217 35 H 2.160616 3.084534 1.091750 7.445043 5.374002 21 22 23 24 25 21 H 0.000000 22 H 8.313719 0.000000 23 H 7.351563 1.778112 0.000000 24 H 7.876404 2.502769 3.065057 0.000000 25 H 6.877518 3.065429 2.508670 1.753072 0.000000 26 H 3.290771 6.677231 6.400345 6.396744 6.122163 27 H 2.196371 6.588891 5.955375 5.977276 5.290873 28 H 6.332528 7.801204 6.666504 9.181187 8.262238 29 H 6.081444 8.972157 7.970806 10.184840 9.338065 30 H 5.561692 8.908200 7.622873 9.914341 8.803872 31 H 3.983146 4.821493 3.504642 4.870411 3.601506 32 H 3.301636 5.667722 4.613845 4.901967 3.660063 33 H 4.989996 4.416850 3.187856 3.734700 2.179762 34 H 5.462957 5.436433 5.774855 5.265638 5.619930 35 H 4.857239 5.529526 5.226419 6.388399 6.143386 26 27 28 29 30 26 H 0.000000 27 H 1.761004 0.000000 28 H 6.747028 6.710608 0.000000 29 H 6.565034 6.755965 1.758465 0.000000 30 H 6.793370 6.512956 1.791632 1.782345 0.000000 31 H 4.236156 3.194953 5.178156 6.036596 5.361094 32 H 3.867328 2.329327 6.647191 7.223565 6.519589 33 H 5.090555 3.866834 6.846702 7.796856 7.050236 34 H 2.298891 3.500267 7.663315 7.753971 8.186249 35 H 2.927718 3.811593 4.628636 4.741556 5.355084 31 32 33 34 35 31 H 0.000000 32 H 1.765364 0.000000 33 H 1.769733 1.767563 0.000000 34 H 4.976340 4.861071 5.433932 0.000000 35 H 3.957551 4.792313 5.292650 3.126882 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.799141 -1.396772 -1.157906 2 8 0 4.605807 2.714322 0.453033 3 7 0 -2.971918 -0.928550 2.115868 4 7 0 0.537936 -1.496088 -0.048553 5 7 0 -3.655905 0.631441 0.563453 6 7 0 -2.722714 0.798865 -1.625556 7 6 0 3.575512 1.948361 -0.129427 8 6 0 3.557237 0.625597 0.657254 9 6 0 -0.869465 -1.917838 0.240038 10 6 0 -4.476732 2.342805 -0.955265 11 6 0 0.575714 0.216138 1.807869 12 6 0 -3.562501 1.194366 -0.645128 13 6 0 -2.842568 -0.395271 0.853460 14 6 0 2.499864 -0.333475 0.196208 15 6 0 1.226381 -0.511550 0.672926 16 6 0 -1.872978 -0.839920 -0.076237 17 6 0 1.239847 -2.043153 -1.035061 18 6 0 -1.900824 -0.198703 -1.316267 19 1 0 4.655144 3.572007 0.003324 20 1 0 -3.767546 -0.552531 2.621199 21 1 0 -2.861675 -1.926663 2.235246 22 1 0 3.761900 1.743353 -1.196539 23 1 0 2.592415 2.439699 -0.052385 24 1 0 4.548972 0.166948 0.580908 25 1 0 3.405674 0.857464 1.716391 26 1 0 -1.025406 -2.832155 -0.341064 27 1 0 -0.894711 -2.195912 1.295778 28 1 0 -3.903182 3.185804 -1.353466 29 1 0 -5.188860 2.048540 -1.735388 30 1 0 -5.027538 2.650259 -0.065459 31 1 0 -0.185185 0.915643 1.445849 32 1 0 0.087037 -0.466937 2.509277 33 1 0 1.324423 0.786451 2.360371 34 1 0 0.846021 -2.819804 -1.676171 35 1 0 -1.208917 -0.502201 -2.104347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5897435 0.2029950 0.1845765 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.8320623387 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70578312 A.U. after 12 cycles Convg = 0.4647D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000652835 RMS 0.000129497 Step number 43 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -0.05967 0.00000 0.00034 0.00049 0.00353 Eigenvalues --- 0.00423 0.00974 0.01214 0.01326 0.01488 Eigenvalues --- 0.01521 0.01725 0.01835 0.02048 0.02065 Eigenvalues --- 0.02188 0.02350 0.02621 0.02909 0.03233 Eigenvalues --- 0.03583 0.04101 0.04744 0.04902 0.05745 Eigenvalues --- 0.05835 0.06295 0.06587 0.06720 0.07421 Eigenvalues --- 0.07481 0.07752 0.08021 0.09792 0.10384 Eigenvalues --- 0.11686 0.13199 0.13654 0.14711 0.15566 Eigenvalues --- 0.15871 0.15891 0.16008 0.16030 0.16090 Eigenvalues --- 0.16123 0.16221 0.16568 0.16812 0.18106 Eigenvalues --- 0.19557 0.22005 0.22555 0.23238 0.23636 Eigenvalues --- 0.24322 0.24836 0.25056 0.25430 0.25614 Eigenvalues --- 0.26464 0.27398 0.28271 0.28644 0.30790 Eigenvalues --- 0.32484 0.34066 0.34173 0.34346 0.34459 Eigenvalues --- 0.34503 0.34524 0.34587 0.34663 0.34701 Eigenvalues --- 0.34709 0.34758 0.34811 0.34997 0.35747 Eigenvalues --- 0.36404 0.37706 0.39462 0.41006 0.42177 Eigenvalues --- 0.43638 0.44174 0.44538 0.46892 0.50675 Eigenvalues --- 0.51326 0.51632 0.52795 0.55290 0.57264 Eigenvalues --- 0.61189 0.62377 0.76808 0.967191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.059668 Eigenvector: 1 R1 -0.27079 R2 -0.05482 R3 0.09795 R4 -0.01423 R5 -0.03005 R6 -0.01518 R7 -0.03300 R8 0.07684 R9 -0.05764 R10 -0.03028 R11 -0.03257 R12 -0.00202 R13 0.05064 R14 -0.01632 R15 -0.03290 R16 0.01112 R17 0.00276 R18 -0.00733 R19 0.04720 R20 -0.15246 R21 0.01279 R22 -0.01214 R23 0.02757 R24 0.01517 R25 0.01077 R26 0.00617 R27 -0.00012 R28 0.09534 R29 -0.06579 R30 0.02480 R31 -0.07701 R32 0.02829 R33 0.34601 R34 -0.01426 R35 0.04350 R36 0.06476 A1 0.02809 A2 0.01215 A3 -0.03069 A4 0.13568 A5 0.05063 A6 0.12963 A7 -0.14392 A8 0.01434 A9 -0.03520 A10 -0.03980 A11 -0.06211 A12 0.02025 A13 0.00400 A14 0.05161 A15 0.10029 A16 -0.10530 A17 0.04362 A18 -0.02710 A19 0.09436 A20 0.05532 A21 -0.09330 A22 -0.07966 A23 0.12199 A24 -0.07331 A25 -0.01303 A26 -0.01343 A27 -0.05276 A28 0.02675 A29 0.04430 A30 -0.01942 A31 0.01083 A32 -0.02135 A33 -0.00003 A34 -0.01622 A35 -0.06508 A36 0.13615 A37 0.08186 A38 -0.06625 A39 -0.04823 A40 -0.04721 A41 0.05865 A42 -0.02479 A43 -0.03240 A44 -0.01622 A45 0.01975 A46 -0.00291 A47 -0.03581 A48 0.02875 A49 0.00769 A50 -0.03754 A51 -0.11350 A52 0.15115 A53 -0.09749 A54 0.08008 A55 0.01697 A56 0.04213 A57 -0.04697 A58 0.00441 A59 0.00271 A60 0.01643 A61 -0.02148 D1 -0.04367 D2 -0.02062 D3 0.01617 D4 0.08731 D5 0.15343 D6 0.11863 D7 0.23820 D8 -0.20571 D9 -0.19286 D10 -0.00318 D11 0.00967 D12 -0.08481 D13 -0.07724 D14 -0.08495 D15 -0.12311 D16 -0.11553 D17 -0.12324 D18 -0.02459 D19 -0.04416 D20 0.01107 D21 -0.00851 D22 0.02815 D23 -0.04190 D24 -0.00678 D25 -0.07683 D26 -0.06334 D27 0.02576 D28 0.04313 D29 0.02980 D30 0.10148 D31 0.01302 D32 -0.11283 D33 0.10905 D34 -0.05229 D35 0.02845 D36 -0.03024 D37 -0.03677 D38 0.04397 D39 -0.01471 D40 -0.07463 D41 0.00611 D42 -0.05258 D43 -0.02747 D44 -0.05546 D45 -0.06448 D46 -0.09247 D47 0.05580 D48 0.02782 D49 -0.02704 D50 -0.08463 D51 -0.01013 D52 -0.06772 D53 0.00357 D54 -0.05402 D55 0.01412 D56 0.09683 D57 0.00272 D58 0.08543 D59 -0.02324 D60 0.05947 D61 -0.03752 D62 -0.01570 D63 -0.07410 D64 -0.05229 D65 0.01067 D66 0.03248 D67 -0.10599 D68 -0.05234 D69 -0.09287 D70 -0.03922 D71 0.02015 D72 -0.00005 D73 0.04496 D74 0.02476 D75 0.13745 D76 -0.09340 D77 0.08340 D78 -0.14745 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.25077 -0.25077 Cosine: 0.969 > 0.500 Length: 0.953 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03556263 RMS(Int)= 0.00042558 Iteration 2 RMS(Cart)= 0.00048580 RMS(Int)= 0.00007160 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30232 0.00039 0.00002 0.00457 0.00459 3.30690 R2 3.19822 0.00010 0.00010 0.00119 0.00129 3.19951 R3 2.66409 0.00003 0.00021 -0.00251 -0.00229 2.66179 R4 1.83245 -0.00001 -0.00002 -0.00009 -0.00012 1.83233 R5 2.60123 0.00044 0.00014 0.00554 0.00568 2.60692 R6 1.91765 0.00003 -0.00005 0.00063 0.00058 1.91823 R7 1.91099 0.00001 -0.00008 0.00109 0.00101 1.91201 R8 2.82950 0.00011 0.00028 0.00151 0.00180 2.83130 R9 2.64818 0.00019 -0.00008 0.00174 0.00166 2.64984 R10 2.51068 -0.00025 -0.00019 -0.00262 -0.00281 2.50786 R11 2.52565 -0.00014 -0.00029 -0.00107 -0.00137 2.52428 R12 2.53516 -0.00003 0.00017 -0.00000 0.00016 2.53533 R13 2.55141 0.00005 0.00025 0.00076 0.00101 2.55242 R14 2.51149 -0.00011 -0.00018 -0.00111 -0.00129 2.51020 R15 2.90852 0.00018 0.00001 0.00207 0.00209 2.91061 R16 2.08342 0.00004 0.00001 0.00072 0.00073 2.08415 R17 2.08198 0.00003 0.00008 0.00046 0.00054 2.08252 R18 2.83485 0.00003 0.00007 -0.00150 -0.00142 2.83343 R19 2.06985 0.00002 0.00005 0.00053 0.00057 2.07043 R20 2.06880 -0.00021 -0.00031 -0.00019 -0.00050 2.06830 R21 2.84652 0.00021 0.00037 -0.00131 -0.00095 2.84557 R22 2.06834 -0.00000 -0.00005 0.00021 0.00016 2.06850 R23 2.06366 -0.00009 -0.00023 -0.00019 -0.00042 2.06323 R24 2.83517 0.00001 0.00003 -0.00034 -0.00031 2.83485 R25 2.06851 0.00005 0.00007 -0.00010 -0.00003 2.06848 R26 2.07208 -0.00002 -0.00002 0.00007 0.00005 2.07214 R27 2.06116 -0.00001 -0.00002 0.00013 0.00012 2.06128 R28 2.82891 0.00014 0.00021 -0.00160 -0.00139 2.82752 R29 2.06952 -0.00018 -0.00027 -0.00020 -0.00047 2.06905 R30 2.06782 0.00020 0.00034 0.00092 0.00126 2.06908 R31 2.06238 -0.00020 -0.00026 -0.00068 -0.00094 2.06144 R32 2.67392 0.00032 0.00017 -0.00020 -0.00002 2.67389 R33 2.59157 0.00065 0.00062 0.00155 0.00217 2.59374 R34 2.63859 -0.00003 0.00004 0.00095 0.00099 2.63958 R35 2.04345 0.00013 0.00018 0.00006 0.00024 2.04369 R36 2.06311 0.00006 0.00018 -0.00064 -0.00045 2.06265 A1 1.58915 -0.00001 0.00012 -0.00117 -0.00105 1.58810 A2 1.90301 0.00019 0.00025 0.00282 0.00307 1.90609 A3 1.96797 -0.00001 -0.00012 -0.01096 -0.01151 1.95646 A4 2.07190 0.00001 0.00049 -0.01496 -0.01489 2.05702 A5 1.97405 -0.00005 0.00032 -0.01484 -0.01513 1.95892 A6 2.16570 -0.00036 -0.00103 -0.00404 -0.00508 2.16062 A7 2.12201 0.00036 0.00090 0.00467 0.00556 2.12757 A8 1.99547 -0.00001 0.00013 -0.00065 -0.00052 1.99495 A9 2.06628 0.00003 0.00013 -0.00018 -0.00006 2.06621 A10 2.02143 -0.00002 -0.00023 0.00092 0.00068 2.02211 A11 1.83843 0.00012 0.00008 0.00141 0.00149 1.83991 A12 1.95776 -0.00000 0.00005 0.00278 0.00283 1.96059 A13 1.96160 -0.00008 -0.00025 -0.00068 -0.00093 1.96066 A14 1.91444 0.00001 0.00025 -0.00019 0.00005 1.91449 A15 1.91446 0.00002 0.00034 -0.00172 -0.00138 1.91308 A16 1.87702 -0.00005 -0.00043 -0.00162 -0.00205 1.87498 A17 1.98311 0.00006 0.00028 0.00145 0.00173 1.98484 A18 1.88967 -0.00003 0.00006 -0.00398 -0.00392 1.88575 A19 1.89032 -0.00001 -0.00000 0.00233 0.00233 1.89265 A20 1.92737 0.00001 0.00007 0.00201 0.00208 1.92945 A21 1.91257 -0.00002 -0.00012 -0.00097 -0.00110 1.91147 A22 1.85612 -0.00001 -0.00033 -0.00101 -0.00134 1.85479 A23 1.96510 0.00002 -0.00116 -0.00078 -0.00195 1.96315 A24 1.84096 0.00007 0.00058 0.00028 0.00086 1.84182 A25 1.85437 -0.00021 -0.00092 -0.00177 -0.00271 1.85165 A26 1.97294 -0.00007 0.00103 0.00474 0.00578 1.97872 A27 1.94959 0.00012 -0.00014 -0.00543 -0.00559 1.94401 A28 1.87262 0.00005 0.00061 0.00307 0.00369 1.87631 A29 1.92349 0.00002 0.00014 -0.00111 -0.00097 1.92252 A30 1.91495 -0.00002 -0.00001 0.00070 0.00069 1.91564 A31 1.93356 0.00001 -0.00003 0.00026 0.00023 1.93378 A32 1.86310 0.00002 -0.00002 -0.00002 -0.00004 1.86306 A33 1.92228 -0.00003 -0.00012 0.00056 0.00044 1.92272 A34 1.90508 0.00001 0.00004 -0.00039 -0.00035 1.90473 A35 1.94106 -0.00005 0.00011 0.00113 0.00124 1.94230 A36 1.95696 -0.00001 -0.00051 -0.00060 -0.00111 1.95585 A37 1.91734 0.00008 0.00032 -0.00087 -0.00055 1.91678 A38 1.87584 0.00006 0.00049 0.00007 0.00056 1.87640 A39 1.88622 0.00003 0.00017 0.00378 0.00395 1.89017 A40 1.88397 -0.00011 -0.00058 -0.00345 -0.00404 1.87993 A41 2.18553 0.00005 0.00012 -0.00036 -0.00025 2.18528 A42 2.05641 -0.00008 -0.00009 0.00056 0.00048 2.05688 A43 2.04108 0.00002 -0.00001 -0.00025 -0.00026 2.04082 A44 2.02392 -0.00026 -0.00041 0.00077 0.00037 2.02429 A45 2.14745 0.00032 0.00060 -0.00096 -0.00037 2.14709 A46 2.11052 -0.00006 -0.00020 0.00014 -0.00006 2.11046 A47 2.10185 -0.00013 0.00008 0.00157 0.00163 2.10348 A48 1.92771 -0.00021 -0.00022 -0.00114 -0.00136 1.92634 A49 2.25326 0.00034 0.00024 -0.00065 -0.00042 2.25284 A50 2.11567 -0.00032 -0.00101 0.00054 -0.00049 2.11519 A51 1.94814 -0.00000 -0.00002 0.00071 0.00069 1.94883 A52 2.21936 0.00032 0.00105 -0.00129 -0.00026 2.21910 A53 2.14531 0.00039 0.00090 -0.00245 -0.00156 2.14374 A54 2.12749 -0.00032 -0.00080 0.00210 0.00128 2.12877 A55 2.01035 -0.00007 -0.00009 0.00029 0.00019 2.01055 A56 1.96426 0.00023 -0.00001 0.00228 0.00227 1.96653 A57 2.17344 -0.00013 -0.00012 -0.00243 -0.00255 2.17089 A58 2.14546 -0.00009 0.00012 0.00018 0.00030 2.14576 A59 2.16967 0.00007 0.00026 -0.00116 -0.00091 2.16876 A60 2.01817 -0.00003 -0.00002 0.00065 0.00062 2.01879 A61 2.09528 -0.00004 -0.00025 0.00062 0.00035 2.09563 D1 -3.12262 -0.00003 -0.00249 0.00964 0.00716 -3.11546 D2 -0.00761 0.00003 0.00043 0.00169 0.00212 -0.00549 D3 0.00402 0.00002 0.00014 0.00082 0.00095 0.00497 D4 -3.13089 0.00004 0.00105 -0.00537 -0.00433 -3.13522 D5 -3.12597 -0.00005 -0.00231 0.01922 0.01691 -3.10906 D6 1.07549 -0.00012 -0.00268 0.01706 0.01437 1.08986 D7 -1.04212 0.00000 -0.00198 0.01764 0.01566 -1.02646 D8 0.14319 -0.00002 -0.00066 -0.00429 -0.00515 0.13804 D9 -3.05267 0.00000 -0.00079 -0.00545 -0.00644 -3.05911 D10 2.51055 -0.00010 0.00028 -0.05907 -0.05859 2.45195 D11 -0.68532 -0.00008 0.00015 -0.06023 -0.05988 -0.74519 D12 1.19214 0.00005 0.00233 -0.01512 -0.01278 1.17936 D13 -2.93175 0.00002 0.00331 -0.00951 -0.00620 -2.93796 D14 -0.94727 0.00003 0.00385 -0.00668 -0.00284 -0.95011 D15 -1.94777 0.00002 0.00332 -0.00670 -0.00338 -1.95114 D16 0.21152 0.00000 0.00429 -0.00109 0.00320 0.21473 D17 2.19601 0.00000 0.00484 0.00173 0.00657 2.20258 D18 -0.01045 0.00011 0.00431 0.00361 0.00789 -0.00256 D19 3.13663 0.00007 0.00192 0.01229 0.01418 -3.13237 D20 3.12957 0.00013 0.00339 -0.00426 -0.00087 3.12870 D21 -0.00653 0.00009 0.00099 0.00443 0.00543 -0.00111 D22 3.14064 -0.00004 -0.00156 -0.01078 -0.01238 3.12827 D23 -0.00751 -0.00006 -0.00246 -0.00472 -0.00720 -0.01471 D24 0.00058 -0.00007 -0.00066 -0.00313 -0.00379 -0.00321 D25 3.13561 -0.00008 -0.00156 0.00293 0.00138 3.13699 D26 0.02151 -0.00004 -0.00083 0.00428 0.00345 0.02496 D27 -3.14012 -0.00002 -0.00011 0.00132 0.00121 -3.13891 D28 3.13083 0.00004 0.00059 0.00090 0.00150 3.13232 D29 0.04227 0.00001 0.00069 0.00207 0.00276 0.04503 D30 -0.04707 0.00008 0.00124 -0.01018 -0.00893 -0.05600 D31 3.11441 0.00006 0.00053 -0.00725 -0.00673 3.10768 D32 0.00905 -0.00010 -0.00160 0.01013 0.00853 0.01758 D33 -3.12025 0.00006 0.00146 -0.00059 0.00086 -3.11939 D34 3.12686 -0.00003 -0.00274 0.02689 0.02415 -3.13217 D35 -1.00841 -0.00001 -0.00241 0.02753 0.02511 -0.98329 D36 0.99743 -0.00003 -0.00276 0.02548 0.02272 1.02015 D37 -1.04601 0.00004 -0.00250 0.03092 0.02842 -1.01759 D38 1.10191 0.00006 -0.00217 0.03155 0.02938 1.13129 D39 3.10775 0.00003 -0.00252 0.02951 0.02698 3.13473 D40 1.01196 -0.00001 -0.00267 0.02781 0.02514 1.03710 D41 -3.12331 0.00001 -0.00234 0.02844 0.02610 -3.09721 D42 -1.11747 -0.00001 -0.00269 0.02640 0.02371 -1.09377 D43 1.47176 0.00004 0.00334 0.01321 0.01655 1.48831 D44 -1.63773 -0.00003 -0.00016 0.02281 0.02264 -1.61508 D45 -0.65535 0.00003 0.00301 0.01586 0.01887 -0.63648 D46 2.51835 -0.00003 -0.00049 0.02546 0.02496 2.54331 D47 -2.69438 0.00005 0.00344 0.01649 0.01993 -2.67445 D48 0.47932 -0.00001 -0.00007 0.02609 0.02603 0.50534 D49 -2.22795 0.00010 0.00758 0.00626 0.01383 -2.21413 D50 0.90405 0.00007 0.00699 -0.00119 0.00579 0.90983 D51 1.97108 0.00004 0.00692 0.00305 0.00997 1.98105 D52 -1.18011 0.00001 0.00633 -0.00439 0.00193 -1.17818 D53 -0.14302 -0.00007 0.00548 -0.00037 0.00512 -0.13790 D54 2.98897 -0.00010 0.00490 -0.00782 -0.00292 2.98606 D55 2.26147 -0.00002 -0.00053 0.00095 0.00042 2.26188 D56 -0.89849 0.00000 0.00013 -0.00176 -0.00163 -0.90012 D57 -1.97505 0.00000 -0.00048 0.00069 0.00021 -1.97484 D58 1.14818 0.00002 0.00018 -0.00202 -0.00184 1.14634 D59 0.12957 0.00000 -0.00046 0.00082 0.00036 0.12993 D60 -3.03039 0.00002 0.00020 -0.00189 -0.00168 -3.03207 D61 -1.25140 -0.00009 0.00701 -0.03231 -0.02530 -1.27670 D62 1.88379 -0.00004 0.00979 -0.04243 -0.03264 1.85115 D63 0.84947 -0.00006 0.00737 -0.03184 -0.02448 0.82499 D64 -2.29853 -0.00001 0.01015 -0.04197 -0.03182 -2.33034 D65 2.94434 -0.00015 0.00652 -0.03718 -0.03066 2.91368 D66 -0.20366 -0.00010 0.00930 -0.04730 -0.03800 -0.24166 D67 -0.02557 -0.00007 -0.00140 -0.00777 -0.00916 -0.03474 D68 3.12503 -0.00004 -0.00084 -0.00079 -0.00164 3.12339 D69 3.05914 -0.00006 -0.00153 -0.00897 -0.01050 3.04864 D70 -0.07345 -0.00002 -0.00098 -0.00199 -0.00297 -0.07642 D71 0.00921 -0.00007 -0.00085 -0.00364 -0.00450 0.00471 D72 -3.12649 -0.00011 -0.00340 0.00568 0.00226 -3.12423 D73 3.12126 -0.00001 0.00238 -0.01243 -0.01005 3.11121 D74 -0.01445 -0.00005 -0.00017 -0.00312 -0.00329 -0.01774 D75 -3.08497 0.00010 0.00204 0.00242 0.00447 -3.08050 D76 0.04383 -0.00007 -0.00114 0.01359 0.01245 0.05628 D77 0.04772 0.00007 0.00150 -0.00450 -0.00300 0.04472 D78 -3.10667 -0.00010 -0.00168 0.00666 0.00498 -3.10169 Item Value Threshold Converged? Maximum Force 0.000653 0.002500 YES RMS Force 0.000129 0.001667 YES Maximum Displacement 0.139033 0.010000 NO RMS Displacement 0.035669 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.771126 0.000000 3 N 6.642049 8.535025 0.000000 4 N 2.521930 5.876403 4.155551 0.000000 5 N 6.963556 8.451487 2.307548 4.733424 0.000000 6 N 5.950292 7.797668 4.130815 4.286601 2.385184 7 C 3.599601 1.408559 7.441922 4.588457 7.299256 8 C 2.824086 2.347339 6.838749 3.758251 7.161069 9 C 3.964066 7.170109 2.985276 1.498260 3.788973 10 C 8.158828 9.099944 4.735135 6.370982 2.430446 11 C 4.043593 4.935536 3.706554 2.525522 4.385135 12 C 6.869941 8.304662 3.534861 4.933519 1.335794 13 C 6.061231 8.036150 1.379521 3.661077 1.341637 14 C 1.749937 3.714281 5.808668 2.295845 6.206951 15 C 2.572619 4.679694 4.437678 1.402237 4.985394 16 C 4.823715 7.381188 2.456119 2.497508 2.398549 17 C 1.693108 6.013325 5.374002 1.327103 5.799694 18 C 4.848273 7.308506 3.672040 3.041253 2.702927 19 H 5.440228 0.969625 9.050974 6.527742 8.743941 20 H 7.608142 9.192167 1.015084 5.143045 2.368664 21 H 6.653767 8.993150 1.011790 4.146592 3.142189 22 H 3.294398 2.093089 7.887429 4.685643 7.588856 23 H 4.032502 2.092466 6.792847 4.445324 6.446677 24 H 2.919803 2.538107 7.737961 4.394715 8.173556 25 H 3.700946 2.560927 6.610021 4.111344 7.115018 26 H 4.174601 7.943200 3.671750 2.078712 4.450335 27 H 4.510390 7.419074 2.558666 2.084149 4.010262 28 H 8.087430 8.600045 5.463769 6.569761 3.202245 29 H 8.704272 9.966565 5.351584 6.940279 3.105248 30 H 8.850404 9.540302 4.671038 6.928615 2.520695 31 H 4.583257 5.186162 3.396191 2.938415 3.556163 32 H 4.658875 5.915516 3.063135 2.784453 4.298499 33 H 4.397753 4.282758 4.589878 3.407482 5.253090 34 H 2.470682 7.017905 5.710545 2.119375 6.108817 35 H 4.221229 7.103231 4.596383 2.885309 3.793738 6 7 8 9 10 6 N 0.000000 7 C 6.509749 0.000000 8 C 6.645308 1.540229 0.000000 9 C 3.780401 5.887476 5.121340 0.000000 10 C 2.431076 7.998205 8.302872 5.707518 0.000000 11 C 4.772039 3.951324 3.221417 3.010698 6.092254 12 C 1.350681 7.109458 7.205131 4.208504 1.500141 13 C 2.753540 6.841932 6.448316 2.565093 3.665533 14 C 5.623524 2.545327 1.499387 3.724733 7.517065 15 C 4.737477 3.487478 2.593580 2.558938 6.549132 16 C 2.409279 6.080825 5.652428 1.505811 4.204436 17 C 4.915099 4.715628 3.919294 2.471327 7.201928 18 C 1.328341 5.955789 5.837781 2.538867 3.636279 19 H 7.977086 1.955253 3.213703 7.779242 9.141569 20 H 4.570077 8.158345 7.631962 3.990050 4.646967 21 H 4.716824 7.878206 7.115227 2.841542 5.550207 22 H 6.461672 1.102883 2.175651 6.035597 8.120588 23 H 5.729339 1.102022 2.173974 5.561694 7.025208 24 H 7.587224 2.148995 1.095623 5.825047 9.342861 25 H 6.954548 2.153306 1.094499 5.309128 8.397383 26 H 4.214558 6.631053 5.831411 1.094602 6.259585 27 H 4.560105 6.243927 5.309449 1.091815 6.195835 28 H 2.676359 7.561816 8.060236 6.142024 1.094593 29 H 2.766691 8.814662 9.118347 6.190316 1.096527 30 H 3.343199 8.516465 8.773228 6.182852 1.090782 31 H 3.966268 4.157521 3.813156 3.165422 5.076007 32 H 5.116736 4.989470 4.097490 2.836127 6.323474 33 H 5.666605 3.554503 2.819887 4.067105 6.819748 34 H 5.095781 5.710773 4.967011 2.731427 7.461909 35 H 2.052302 5.706967 5.616842 2.761840 4.482124 11 12 13 14 15 11 C 0.000000 12 C 4.868579 0.000000 13 C 3.565752 2.299631 0.000000 14 C 2.569600 6.273439 5.359196 0.000000 15 C 1.496258 5.224027 4.051683 1.372547 0.000000 16 C 3.246766 2.704551 1.414963 4.398697 3.194038 17 C 3.689665 5.803191 4.788389 2.455899 2.293293 18 C 3.992560 2.270215 2.374021 4.642375 3.710314 19 H 5.573029 8.483660 8.463210 4.467394 5.371748 20 H 4.441196 3.701176 1.996749 6.694071 5.332098 21 H 4.094782 4.288996 2.057005 5.984691 4.627430 22 H 4.600121 7.242199 7.147827 2.791121 3.847368 23 H 3.503272 6.224598 6.132219 2.798029 3.329113 24 H 4.167534 8.216683 7.392914 2.145184 3.398863 25 H 2.911433 7.321705 6.402991 2.131367 2.780377 26 H 4.054181 4.777011 3.271810 4.360014 3.389504 27 H 2.860325 4.722516 2.680800 4.025781 2.774379 28 H 6.188094 2.140087 4.336662 7.417498 6.602752 29 H 6.968474 2.136570 4.264080 8.243278 7.288965 30 H 6.336950 2.145285 3.859535 8.052518 7.008790 31 H 1.094893 3.946155 3.002252 3.204307 2.151048 32 H 1.094911 5.047428 3.310965 3.353059 2.160626 33 H 1.090867 5.717622 4.550400 2.707920 2.129750 34 H 4.627719 6.062730 5.096124 3.525514 3.314853 35 H 4.359897 3.247967 3.380984 4.370810 3.699593 16 17 18 19 20 16 C 0.000000 17 C 3.474441 0.000000 18 C 1.396808 3.658481 0.000000 19 H 7.840511 6.656278 7.630215 0.000000 20 H 3.305970 6.371614 4.367802 9.661608 0.000000 21 H 2.744046 5.275536 4.063427 9.580010 1.682707 22 H 6.227553 4.539306 5.904995 2.371328 8.652082 23 H 5.505600 4.805209 5.331099 2.349044 7.434442 24 H 6.521649 4.298113 6.711192 3.448731 8.565642 25 H 5.816003 4.545760 6.189158 3.453016 7.328373 26 H 2.184801 2.504567 2.946682 8.561235 4.642667 27 H 2.158334 3.166521 3.435971 8.095363 3.558384 28 H 4.683316 7.329850 3.929707 8.538380 5.448888 29 H 4.701312 7.657814 4.006021 9.996916 5.261055 30 H 4.704462 7.883343 4.411223 9.592791 4.357906 31 H 2.869556 4.120752 3.430514 5.663156 4.018641 32 H 3.228799 4.039126 4.287352 6.595013 3.797358 33 H 4.321311 4.417027 4.982315 4.954765 5.216799 34 H 3.733820 1.081472 3.826700 7.629600 6.707138 35 H 2.161102 3.097785 1.091509 7.422599 5.370287 21 22 23 24 25 21 H 0.000000 22 H 8.288105 0.000000 23 H 7.339546 1.777317 0.000000 24 H 7.923558 2.512185 3.063300 0.000000 25 H 6.913757 3.067810 2.501385 1.752227 0.000000 26 H 3.305495 6.646808 6.399306 6.412217 6.127830 27 H 2.228278 6.552000 5.934572 5.992705 5.292542 28 H 6.319308 7.644673 6.557718 9.099191 8.197767 29 H 6.055682 8.837863 7.880946 10.126812 9.289215 30 H 5.542534 8.758318 7.505940 9.840943 8.738260 31 H 4.016953 4.747895 3.445825 4.855458 3.591508 32 H 3.309370 5.639583 4.588807 4.932724 3.685191 33 H 5.002652 4.405390 3.178110 3.746075 2.191965 34 H 5.490898 5.423129 5.797194 5.268627 5.618709 35 H 4.858777 5.471400 5.229173 6.381567 6.147482 26 27 28 29 30 26 H 0.000000 27 H 1.763278 0.000000 28 H 6.750827 6.698673 0.000000 29 H 6.579311 6.751158 1.758449 0.000000 30 H 6.802957 6.503222 1.791947 1.782196 0.000000 31 H 4.247058 3.202774 5.131729 5.996934 5.311106 32 H 3.847150 2.303709 6.591706 7.167779 6.456283 33 H 5.081306 3.845767 6.808273 7.760848 6.998915 34 H 2.309426 3.506017 7.666449 7.775736 8.196568 35 H 2.929538 3.812243 4.625930 4.742457 5.355102 31 32 33 34 35 31 H 0.000000 32 H 1.766067 0.000000 33 H 1.771660 1.765099 0.000000 34 H 4.984607 4.851777 5.429942 0.000000 35 H 3.964496 4.775066 5.303783 3.141842 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.807293 -1.398984 -1.148664 2 8 0 4.556669 2.744519 0.443412 3 7 0 -2.961663 -0.935518 2.110348 4 7 0 0.541047 -1.517505 -0.048568 5 7 0 -3.627730 0.639924 0.561439 6 7 0 -2.702632 0.794990 -1.631561 7 6 0 3.516667 1.974693 -0.113189 8 6 0 3.532638 0.643626 0.661607 9 6 0 -0.869879 -1.937126 0.230694 10 6 0 -4.427941 2.366461 -0.950447 11 6 0 0.554105 0.197901 1.804934 12 6 0 -3.530736 1.203436 -0.645786 13 6 0 -2.828140 -0.399024 0.846455 14 6 0 2.491924 -0.333642 0.203322 15 6 0 1.217972 -0.526315 0.676405 16 6 0 -1.866308 -0.853611 -0.086470 17 6 0 1.252958 -2.059489 -1.028689 18 6 0 -1.889590 -0.210027 -1.325958 19 1 0 4.576987 3.612692 0.012094 20 1 0 -3.750447 -0.539637 2.611840 21 1 0 -2.914232 -1.941823 2.204259 22 1 0 3.668004 1.780743 -1.188284 23 1 0 2.532111 2.456690 -0.000137 24 1 0 4.534490 0.209674 0.570130 25 1 0 3.388097 0.860089 1.724705 26 1 0 -1.023850 -2.852159 -0.349961 27 1 0 -0.901019 -2.209655 1.287491 28 1 0 -3.841978 3.200282 -1.349852 29 1 0 -5.148099 2.085321 -1.728074 30 1 0 -4.970240 2.681463 -0.057984 31 1 0 -0.191470 0.909983 1.436357 32 1 0 0.044603 -0.487369 2.490239 33 1 0 1.299319 0.749204 2.380009 34 1 0 0.869293 -2.839107 -1.672567 35 1 0 -1.206779 -0.523321 -2.117797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5834619 0.2057177 0.1860180 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1443.3167467604 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70571990 A.U. after 12 cycles Convg = 0.7756D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001224782 RMS 0.000271978 Step number 44 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.01D+00 RLast= 1.59D-01 DXMaxT set to 8.84D-02 Eigenvalues --- -0.31566 0.00000 0.00016 0.00208 0.00309 Eigenvalues --- 0.00715 0.01056 0.01306 0.01352 0.01496 Eigenvalues --- 0.01564 0.01737 0.01889 0.02052 0.02089 Eigenvalues --- 0.02226 0.02351 0.02595 0.02905 0.03217 Eigenvalues --- 0.03588 0.04097 0.04182 0.04766 0.05651 Eigenvalues --- 0.05798 0.06235 0.06316 0.06759 0.07396 Eigenvalues --- 0.07511 0.07616 0.07775 0.09740 0.10356 Eigenvalues --- 0.11504 0.13126 0.13657 0.14811 0.15588 Eigenvalues --- 0.15853 0.15897 0.16023 0.16040 0.16103 Eigenvalues --- 0.16127 0.16222 0.16527 0.16829 0.17657 Eigenvalues --- 0.19727 0.22017 0.22599 0.23243 0.23569 Eigenvalues --- 0.24333 0.24905 0.25049 0.25391 0.25776 Eigenvalues --- 0.26376 0.27439 0.28302 0.28783 0.30688 Eigenvalues --- 0.32539 0.34133 0.34283 0.34368 0.34454 Eigenvalues --- 0.34507 0.34527 0.34586 0.34663 0.34702 Eigenvalues --- 0.34714 0.34758 0.34836 0.35057 0.35756 Eigenvalues --- 0.36234 0.37703 0.39759 0.41120 0.42510 Eigenvalues --- 0.43370 0.44148 0.44207 0.47325 0.50681 Eigenvalues --- 0.51326 0.51597 0.52840 0.55401 0.57153 Eigenvalues --- 0.61191 0.62398 0.77199 0.811081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.315664 Eigenvector: 1 R1 -0.40367 R2 -0.06196 R3 0.13659 R4 -0.01899 R5 -0.06612 R6 -0.03339 R7 -0.06119 R8 0.06694 R9 -0.14364 R10 -0.02998 R11 -0.06472 R12 0.00436 R13 0.08386 R14 -0.02519 R15 -0.05493 R16 0.01327 R17 0.00393 R18 -0.00725 R19 0.06694 R20 -0.19224 R21 -0.00155 R22 -0.00888 R23 0.03850 R24 0.01809 R25 0.00998 R26 0.01148 R27 0.00256 R28 0.09528 R29 -0.06024 R30 0.03294 R31 -0.09565 R32 0.02791 R33 0.46400 R34 -0.01446 R35 0.05137 R36 0.08737 A1 0.05180 A2 -0.00254 A3 -0.06039 A4 0.10865 A5 0.02635 A6 0.10093 A7 -0.13603 A8 0.03512 A9 -0.04500 A10 -0.04591 A11 -0.09045 A12 0.02915 A13 0.00505 A14 0.05699 A15 0.09652 A16 -0.08921 A17 0.05131 A18 -0.04966 A19 0.10136 A20 0.05284 A21 -0.10243 A22 -0.05893 A23 0.07154 A24 -0.06515 A25 0.00874 A26 0.06038 A27 -0.10717 A28 0.03040 A29 0.03628 A30 -0.00527 A31 0.00737 A32 -0.02630 A33 0.00025 A34 -0.01402 A35 -0.05858 A36 0.11323 A37 0.08502 A38 -0.05939 A39 -0.03438 A40 -0.05309 A41 0.07283 A42 -0.02630 A43 -0.04566 A44 -0.00389 A45 0.00748 A46 -0.00335 A47 0.01504 A48 0.02615 A49 -0.04109 A50 -0.06448 A51 -0.13706 A52 0.20145 A53 -0.17419 A54 0.14380 A55 0.02996 A56 0.02385 A57 -0.04039 A58 0.01651 A59 -0.00848 A60 0.01946 A61 -0.01137 D1 -0.02255 D2 -0.02041 D3 0.01195 D4 0.03373 D5 0.09990 D6 0.07156 D7 0.16297 D8 -0.10559 D9 -0.10084 D10 -0.01838 D11 -0.01362 D12 -0.11649 D13 -0.04207 D14 -0.03262 D15 -0.11944 D16 -0.04502 D17 -0.03557 D18 -0.02376 D19 -0.01760 D20 -0.02205 D21 -0.01589 D22 0.00353 D23 -0.01794 D24 0.00032 D25 -0.02116 D26 -0.02317 D27 0.02437 D28 0.02040 D29 0.01538 D30 0.03312 D31 -0.01423 D32 -0.03933 D33 0.05861 D34 -0.04138 D35 0.02454 D36 -0.01827 D37 -0.02888 D38 0.03704 D39 -0.00577 D40 -0.04654 D41 0.01938 D42 -0.02343 D43 -0.02925 D44 -0.03349 D45 -0.04060 D46 -0.04483 D47 0.06154 D48 0.05731 D49 0.00243 D50 -0.02814 D51 -0.00842 D52 -0.03899 D53 -0.01192 D54 -0.04249 D55 0.00621 D56 0.05130 D57 -0.00749 D58 0.03759 D59 -0.02370 D60 0.02139 D61 0.02917 D62 0.01913 D63 -0.00972 D64 -0.01975 D65 0.05377 D66 0.04374 D67 -0.05269 D68 -0.02528 D69 -0.04769 D70 -0.02028 D71 0.02394 D72 0.03298 D73 0.02779 D74 0.03684 D75 0.06173 D76 -0.04020 D77 0.03127 D78 -0.07066 Cosine: 0.494 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.17215 0.82785 Cosine: 0.518 > 0.500 Length: 1.875 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.01842814 RMS(Int)= 0.00012820 Iteration 2 RMS(Cart)= 0.00014806 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30690 -0.00052 -0.00258 -0.00090 -0.00348 3.30342 R2 3.19951 -0.00044 -0.00073 -0.00009 -0.00082 3.19869 R3 2.66179 0.00042 0.00129 0.00043 0.00173 2.66352 R4 1.83233 -0.00004 0.00007 -0.00000 0.00006 1.83239 R5 2.60692 0.00022 -0.00320 0.00009 -0.00311 2.60380 R6 1.91823 0.00034 -0.00033 0.00002 -0.00031 1.91792 R7 1.91201 0.00047 -0.00057 -0.00007 -0.00064 1.91137 R8 2.83130 -0.00002 -0.00101 0.00057 -0.00045 2.83085 R9 2.64984 0.00019 -0.00094 -0.00047 -0.00141 2.64843 R10 2.50786 0.00070 0.00159 0.00028 0.00187 2.50973 R11 2.52428 0.00071 0.00077 -0.00001 0.00076 2.52505 R12 2.53533 -0.00025 -0.00009 0.00001 -0.00008 2.53524 R13 2.55242 -0.00026 -0.00057 0.00001 -0.00056 2.55186 R14 2.51020 0.00040 0.00073 0.00002 0.00075 2.51095 R15 2.91061 -0.00037 -0.00118 -0.00001 -0.00118 2.90943 R16 2.08415 -0.00014 -0.00041 -0.00007 -0.00049 2.08366 R17 2.08252 -0.00007 -0.00030 0.00001 -0.00029 2.08223 R18 2.83343 0.00013 0.00080 0.00027 0.00107 2.83450 R19 2.07043 -0.00013 -0.00032 -0.00008 -0.00041 2.07002 R20 2.06830 0.00006 0.00028 -0.00015 0.00013 2.06843 R21 2.84557 0.00036 0.00053 -0.00001 0.00052 2.84609 R22 2.06850 -0.00013 -0.00009 -0.00011 -0.00020 2.06830 R23 2.06323 0.00009 0.00024 -0.00023 0.00001 2.06324 R24 2.83485 0.00011 0.00017 0.00007 0.00025 2.83510 R25 2.06848 0.00007 0.00002 0.00001 0.00002 2.06850 R26 2.07214 -0.00005 -0.00003 0.00004 0.00001 2.07215 R27 2.06128 -0.00005 -0.00007 -0.00002 -0.00009 2.06119 R28 2.82752 0.00064 0.00078 0.00021 0.00099 2.82851 R29 2.06905 -0.00011 0.00026 0.00006 0.00032 2.06937 R30 2.06908 -0.00029 -0.00071 -0.00009 -0.00080 2.06828 R31 2.06144 0.00028 0.00053 -0.00005 0.00049 2.06192 R32 2.67389 -0.00061 0.00001 0.00023 0.00025 2.67414 R33 2.59374 -0.00057 -0.00122 0.00052 -0.00070 2.59303 R34 2.63958 -0.00012 -0.00056 -0.00010 -0.00066 2.63892 R35 2.04369 0.00011 -0.00013 0.00012 -0.00001 2.04367 R36 2.06265 0.00021 0.00026 0.00025 0.00051 2.06316 A1 1.58810 0.00014 0.00059 0.00028 0.00087 1.58897 A2 1.90609 -0.00031 -0.00173 0.00009 -0.00164 1.90445 A3 1.95646 0.00010 0.00649 -0.00004 0.00654 1.96300 A4 2.05702 0.00032 0.00839 0.00080 0.00928 2.06630 A5 1.95892 0.00019 0.00853 0.00038 0.00904 1.96796 A6 2.16062 0.00122 0.00287 -0.00002 0.00284 2.16346 A7 2.12757 -0.00119 -0.00313 -0.00006 -0.00319 2.12437 A8 1.99495 -0.00003 0.00029 0.00010 0.00040 1.99535 A9 2.06621 -0.00001 0.00004 0.00012 0.00016 2.06637 A10 2.02211 -0.00015 -0.00038 -0.00022 -0.00060 2.02151 A11 1.83991 -0.00026 -0.00084 0.00009 -0.00075 1.83917 A12 1.96059 -0.00005 -0.00160 0.00004 -0.00155 1.95904 A13 1.96066 0.00011 0.00053 -0.00046 0.00006 1.96073 A14 1.91449 0.00003 -0.00003 0.00011 0.00008 1.91457 A15 1.91308 0.00017 0.00078 0.00036 0.00114 1.91422 A16 1.87498 -0.00000 0.00115 -0.00011 0.00104 1.87602 A17 1.98484 -0.00028 -0.00097 -0.00009 -0.00107 1.98378 A18 1.88575 0.00023 0.00221 0.00015 0.00236 1.88811 A19 1.89265 -0.00006 -0.00131 -0.00013 -0.00144 1.89120 A20 1.92945 -0.00007 -0.00117 -0.00003 -0.00121 1.92824 A21 1.91147 0.00019 0.00062 0.00004 0.00066 1.91213 A22 1.85479 -0.00000 0.00075 0.00007 0.00083 1.85561 A23 1.96315 0.00059 0.00110 -0.00042 0.00069 1.96384 A24 1.84182 -0.00014 -0.00048 0.00015 -0.00033 1.84148 A25 1.85165 -0.00004 0.00153 -0.00066 0.00088 1.85253 A26 1.97872 -0.00060 -0.00326 -0.00030 -0.00356 1.97516 A27 1.94401 0.00022 0.00315 0.00089 0.00404 1.94805 A28 1.87631 -0.00004 -0.00208 0.00030 -0.00178 1.87453 A29 1.92252 0.00018 0.00055 0.00022 0.00077 1.92329 A30 1.91564 -0.00012 -0.00039 -0.00014 -0.00052 1.91511 A31 1.93378 -0.00002 -0.00013 -0.00005 -0.00017 1.93361 A32 1.86306 -0.00001 0.00002 0.00004 0.00006 1.86312 A33 1.92272 -0.00010 -0.00025 0.00015 -0.00010 1.92263 A34 1.90473 0.00006 0.00020 -0.00023 -0.00003 1.90469 A35 1.94230 -0.00003 -0.00070 -0.00057 -0.00127 1.94104 A36 1.95585 0.00025 0.00063 0.00057 0.00119 1.95704 A37 1.91678 0.00002 0.00031 0.00007 0.00038 1.91716 A38 1.87640 -0.00009 -0.00032 -0.00011 -0.00042 1.87598 A39 1.89017 -0.00025 -0.00223 -0.00016 -0.00238 1.88779 A40 1.87993 0.00008 0.00228 0.00019 0.00247 1.88240 A41 2.18528 -0.00015 0.00014 0.00010 0.00024 2.18553 A42 2.05688 0.00006 -0.00027 -0.00023 -0.00050 2.05638 A43 2.04082 0.00009 0.00015 0.00013 0.00028 2.04109 A44 2.02429 0.00050 -0.00021 -0.00044 -0.00065 2.02364 A45 2.14709 -0.00067 0.00021 0.00062 0.00083 2.14792 A46 2.11046 0.00017 0.00004 -0.00019 -0.00015 2.11030 A47 2.10348 -0.00041 -0.00092 0.00014 -0.00078 2.10270 A48 1.92634 0.00037 0.00077 -0.00003 0.00074 1.92708 A49 2.25284 0.00004 0.00024 -0.00006 0.00018 2.25301 A50 2.11519 0.00057 0.00027 -0.00004 0.00023 2.11542 A51 1.94883 -0.00022 -0.00039 -0.00007 -0.00046 1.94838 A52 2.21910 -0.00035 0.00015 0.00011 0.00026 2.21936 A53 2.14374 -0.00005 0.00088 0.00140 0.00228 2.14602 A54 2.12877 0.00002 -0.00072 -0.00133 -0.00205 2.12673 A55 2.01055 0.00003 -0.00011 -0.00007 -0.00018 2.01037 A56 1.96653 -0.00026 -0.00128 -0.00028 -0.00156 1.96497 A57 2.17089 0.00021 0.00144 0.00025 0.00168 2.17258 A58 2.14576 0.00005 -0.00017 0.00003 -0.00014 2.14562 A59 2.16876 0.00011 0.00051 0.00025 0.00076 2.16952 A60 2.01879 -0.00002 -0.00035 0.00005 -0.00030 2.01848 A61 2.09563 -0.00009 -0.00020 -0.00031 -0.00051 2.09512 D1 -3.11546 -0.00017 -0.00403 -0.00138 -0.00541 -3.12087 D2 -0.00549 -0.00002 -0.00119 0.00004 -0.00115 -0.00665 D3 0.00497 -0.00004 -0.00053 0.00008 -0.00046 0.00451 D4 -3.13522 0.00019 0.00244 0.00128 0.00372 -3.13150 D5 -3.10906 -0.00016 -0.00953 -0.00173 -0.01126 -3.12032 D6 1.08986 -0.00000 -0.00810 -0.00194 -0.01004 1.07982 D7 -1.02646 -0.00005 -0.00882 -0.00149 -0.01032 -1.03678 D8 0.13804 -0.00020 0.00290 0.00001 0.00295 0.14099 D9 -3.05911 -0.00026 0.00363 -0.00013 0.00354 -3.05557 D10 2.45195 0.00054 0.03302 0.00138 0.03436 2.48631 D11 -0.74519 0.00048 0.03374 0.00124 0.03495 -0.71025 D12 1.17936 0.00053 0.00720 -0.00449 0.00271 1.18207 D13 -2.93796 0.00004 0.00350 -0.00502 -0.00153 -2.93948 D14 -0.95011 -0.00008 0.00160 -0.00490 -0.00330 -0.95340 D15 -1.95114 0.00035 0.00190 -0.00794 -0.00604 -1.95718 D16 0.21473 -0.00013 -0.00181 -0.00847 -0.01028 0.20445 D17 2.20258 -0.00025 -0.00370 -0.00835 -0.01205 2.19053 D18 -0.00256 -0.00002 -0.00444 -0.00320 -0.00765 -0.01021 D19 -3.13237 -0.00025 -0.00799 -0.00301 -0.01100 3.13982 D20 3.12870 0.00013 0.00049 0.00001 0.00050 3.12920 D21 -0.00111 -0.00010 -0.00306 0.00021 -0.00285 -0.00396 D22 3.12827 0.00025 0.00697 0.00297 0.00995 3.13821 D23 -0.01471 0.00002 0.00406 0.00178 0.00584 -0.00887 D24 -0.00321 0.00008 0.00214 -0.00017 0.00196 -0.00125 D25 3.13699 -0.00014 -0.00078 -0.00136 -0.00214 3.13485 D26 0.02496 -0.00008 -0.00194 -0.00054 -0.00248 0.02248 D27 -3.13891 0.00000 -0.00068 -0.00067 -0.00135 -3.14026 D28 3.13232 -0.00011 -0.00084 0.00010 -0.00074 3.13158 D29 0.04503 -0.00002 -0.00156 0.00020 -0.00135 0.04368 D30 -0.05600 0.00026 0.00504 0.00144 0.00648 -0.04952 D31 3.10768 0.00019 0.00379 0.00158 0.00537 3.11305 D32 0.01758 -0.00034 -0.00481 -0.00210 -0.00691 0.01067 D33 -3.11939 0.00010 -0.00049 0.00092 0.00043 -3.11895 D34 -3.13217 0.00008 -0.01361 -0.00380 -0.01742 3.13360 D35 -0.98329 -0.00002 -0.01415 -0.00380 -0.01795 -1.00124 D36 1.02015 0.00007 -0.01280 -0.00370 -0.01650 1.00365 D37 -1.01759 -0.00011 -0.01602 -0.00364 -0.01966 -1.03724 D38 1.13129 -0.00022 -0.01656 -0.00363 -0.02019 1.11110 D39 3.13473 -0.00013 -0.01521 -0.00354 -0.01874 3.11599 D40 1.03710 0.00001 -0.01417 -0.00350 -0.01767 1.01943 D41 -3.09721 -0.00010 -0.01471 -0.00349 -0.01820 -3.11541 D42 -1.09377 -0.00001 -0.01336 -0.00339 -0.01675 -1.11052 D43 1.48831 0.00012 -0.00933 0.01255 0.00322 1.49154 D44 -1.61508 -0.00006 -0.01276 0.01083 -0.00193 -1.61701 D45 -0.63648 0.00007 -0.01064 0.01244 0.00181 -0.63467 D46 2.54331 -0.00012 -0.01407 0.01072 -0.00334 2.53996 D47 -2.67445 -0.00000 -0.01123 0.01235 0.00111 -2.67333 D48 0.50534 -0.00019 -0.01467 0.01063 -0.00404 0.50131 D49 -2.21413 -0.00029 -0.00779 0.01094 0.00315 -2.21098 D50 0.90983 -0.00020 -0.00326 0.01096 0.00770 0.91753 D51 1.98105 -0.00011 -0.00562 0.01126 0.00565 1.98669 D52 -1.17818 -0.00001 -0.00109 0.01129 0.01020 -1.16798 D53 -0.13790 0.00021 -0.00289 0.01043 0.00754 -0.13036 D54 2.98606 0.00031 0.00164 0.01045 0.01209 2.99815 D55 2.26188 -0.00004 -0.00023 0.00526 0.00503 2.26691 D56 -0.90012 0.00002 0.00092 0.00514 0.00606 -0.89406 D57 -1.97484 -0.00002 -0.00012 0.00536 0.00524 -1.96960 D58 1.14634 0.00005 0.00104 0.00524 0.00628 1.15261 D59 0.12993 -0.00003 -0.00020 0.00495 0.00475 0.13468 D60 -3.03207 0.00004 0.00095 0.00483 0.00578 -3.02629 D61 -1.27670 -0.00031 0.01426 -0.01898 -0.00472 -1.28142 D62 1.85115 -0.00004 0.01839 -0.01921 -0.00082 1.85033 D63 0.82499 -0.00028 0.01379 -0.01912 -0.00533 0.81967 D64 -2.33034 -0.00000 0.01793 -0.01935 -0.00142 -2.33177 D65 2.91368 0.00000 0.01728 -0.01847 -0.00119 2.91249 D66 -0.24166 0.00028 0.02141 -0.01870 0.00271 -0.23894 D67 -0.03474 0.00009 0.00516 -0.00061 0.00455 -0.03018 D68 3.12339 0.00000 0.00092 -0.00063 0.00030 3.12368 D69 3.04864 0.00004 0.00592 -0.00077 0.00515 3.05380 D70 -0.07642 -0.00006 0.00167 -0.00078 0.00090 -0.07552 D71 0.00471 0.00007 0.00253 -0.00014 0.00239 0.00710 D72 -3.12423 -0.00019 -0.00128 0.00007 -0.00120 -3.12543 D73 3.11121 0.00023 0.00566 0.00144 0.00710 3.11831 D74 -0.01774 -0.00003 0.00185 0.00165 0.00351 -0.01423 D75 -3.08050 0.00016 -0.00252 0.00178 -0.00074 -3.08124 D76 0.05628 -0.00030 -0.00702 -0.00137 -0.00839 0.04789 D77 0.04472 0.00025 0.00169 0.00181 0.00351 0.04823 D78 -3.10169 -0.00021 -0.00281 -0.00133 -0.00414 -3.10583 Item Value Threshold Converged? Maximum Force 0.001225 0.002500 YES RMS Force 0.000272 0.001667 YES Maximum Displacement 0.064345 0.010000 NO RMS Displacement 0.018431 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.777473 0.000000 3 N 6.641301 8.529232 0.000000 4 N 2.521045 5.874826 4.155196 0.000000 5 N 6.972192 8.471289 2.305638 4.735083 0.000000 6 N 5.964199 7.832203 4.129762 4.288358 2.385429 7 C 3.598419 1.409473 7.449448 4.589549 7.329151 8 C 2.822298 2.346871 6.839485 3.757694 7.180897 9 C 3.962156 7.170527 2.988438 1.498024 3.790441 10 C 8.175548 9.144050 4.733288 6.374535 2.430534 11 C 4.042794 4.924024 3.705680 2.525506 4.393458 12 C 6.883011 8.337532 3.533416 4.935904 1.336198 13 C 6.065594 8.044376 1.377873 3.661735 1.341593 14 C 1.748093 3.714210 5.808080 2.294563 6.218902 15 C 2.571382 4.674601 4.437083 1.401491 4.992850 16 C 4.828866 7.392015 2.455344 2.498114 2.398522 17 C 1.692676 6.017277 5.374653 1.328092 5.802845 18 C 4.860583 7.335876 3.670444 3.043174 2.702440 19 H 5.442652 0.969660 9.052943 6.527164 8.772488 20 H 7.609744 9.191095 1.014920 5.144105 2.372790 21 H 6.630893 8.957642 1.011453 4.127684 3.151363 22 H 3.300892 2.092620 7.912752 4.701230 7.637765 23 H 4.020108 2.093188 6.800906 4.437967 6.474951 24 H 2.916286 2.547590 7.734314 4.391368 8.189899 25 H 3.699403 2.551101 6.608014 4.110286 7.132815 26 H 4.169433 7.942367 3.678532 2.078179 4.448720 27 H 4.505193 7.417087 2.566933 2.084613 4.017545 28 H 8.109107 8.655727 5.464469 6.576359 3.204347 29 H 8.721640 10.015054 5.347083 6.942824 3.103138 30 H 8.864192 9.576947 4.668914 6.931005 2.520574 31 H 4.581832 5.173759 3.405792 2.939476 3.573366 32 H 4.658753 5.903261 3.052745 2.783927 4.293755 33 H 4.397026 4.266435 4.588127 3.407610 5.264441 34 H 2.471303 7.024239 5.710892 2.120185 6.108878 35 H 4.233017 7.130229 4.595152 2.885182 3.793528 6 7 8 9 10 6 N 0.000000 7 C 6.548772 0.000000 8 C 6.672648 1.539603 0.000000 9 C 3.780062 5.893758 5.122372 0.000000 10 C 2.431146 8.047829 8.338504 5.708415 0.000000 11 C 4.780651 3.951235 3.222208 3.013982 6.106019 12 C 1.350384 7.149381 7.233146 4.209127 1.500271 13 C 2.754189 6.860774 6.458927 2.567040 3.665733 14 C 5.640374 2.544385 1.499953 3.724362 7.538856 15 C 4.746691 3.487144 2.593872 2.560012 6.562159 16 C 2.409798 6.099147 5.663228 1.506087 4.204791 17 C 4.919218 4.717133 3.919125 2.469781 7.207438 18 C 1.328737 5.987724 5.860107 2.537367 3.636495 19 H 8.018463 1.955004 3.212792 7.783277 9.196260 20 H 4.574230 8.171855 7.636974 3.993482 4.651105 21 H 4.724362 7.857742 7.084106 2.832187 5.561410 22 H 6.522040 1.102626 2.174968 6.058190 8.189612 23 H 5.760276 1.101869 2.174145 5.562643 7.071368 24 H 7.612239 2.150052 1.095408 5.821262 9.376637 25 H 6.979092 2.151736 1.094566 5.309031 8.431211 26 H 4.207313 6.633676 5.829422 1.094498 6.253700 27 H 4.564217 6.250050 5.309488 1.091821 6.202917 28 H 2.675092 7.620748 8.105048 6.145323 1.094606 29 H 2.768989 8.867072 9.154452 6.188719 1.096532 30 H 3.342789 8.560671 8.804525 6.183915 1.090737 31 H 3.978726 4.157663 3.813990 3.174998 5.094709 32 H 5.113286 4.989028 4.098182 2.835009 6.323017 33 H 5.679704 3.552016 2.820216 4.069785 6.839962 34 H 5.096015 5.713776 4.966955 2.728399 7.462402 35 H 2.052674 5.735256 5.636341 2.758667 4.482630 11 12 13 14 15 11 C 0.000000 12 C 4.879478 0.000000 13 C 3.569793 2.300048 0.000000 14 C 2.569911 6.290649 5.365253 0.000000 15 C 1.496784 5.234351 4.055426 1.372174 0.000000 16 C 3.250600 2.704736 1.415093 4.405199 3.198023 17 C 3.690837 5.807391 4.790407 2.455306 2.293775 18 C 4.000264 2.269868 2.373703 4.656985 3.718917 19 H 5.566143 8.525203 8.478834 4.466301 5.368282 20 H 4.443627 3.705666 1.999409 6.696740 5.334244 21 H 4.064797 4.298545 2.060795 5.956371 4.600655 22 H 4.612175 7.302016 7.185540 2.798342 3.859344 23 H 3.502751 6.260423 6.148958 2.789932 3.322745 24 H 4.167127 8.241932 7.399471 2.144652 3.397510 25 H 2.911993 7.347610 6.411178 2.132391 2.780775 26 H 4.057511 4.771773 3.273086 4.357117 3.389500 27 H 2.870648 4.728848 2.687470 4.025133 2.778286 28 H 6.207254 2.140764 4.339013 7.445819 6.620740 29 H 6.980867 2.136308 4.262206 8.265012 7.301161 30 H 6.348416 2.145241 3.859342 8.070993 7.019467 31 H 1.095062 3.963359 3.016285 3.203535 2.150740 32 H 1.094488 5.044844 3.303238 3.353995 2.161605 33 H 1.091123 5.733231 4.555476 2.708687 2.130677 34 H 4.628591 6.062761 5.096351 3.525015 3.315098 35 H 4.364114 3.247805 3.380869 4.382988 3.705123 16 17 18 19 20 16 C 0.000000 17 C 3.476553 0.000000 18 C 1.396457 3.662552 0.000000 19 H 7.856681 6.658884 7.662610 0.000000 20 H 3.308026 6.373523 4.370162 9.669837 0.000000 21 H 2.742181 5.260125 4.065130 9.553737 1.687377 22 H 6.265107 4.553445 5.957847 2.365985 8.683491 23 H 5.518182 4.795799 5.353961 2.352094 7.450437 24 H 6.528500 4.294854 6.730415 3.453813 8.565852 25 H 5.824371 4.545500 6.208588 3.447393 7.330405 26 H 2.182497 2.499988 2.938047 8.562813 4.648421 27 H 2.161444 3.162531 3.437711 8.098384 3.565452 28 H 4.685480 7.338173 3.930903 8.604561 5.455849 29 H 4.700385 7.662670 4.006254 10.056825 5.261591 30 H 4.704342 7.887678 4.410872 9.640595 4.361900 31 H 2.880828 4.122226 3.442565 5.655700 4.032894 32 H 3.222575 4.040280 4.284031 6.587395 3.788808 33 H 4.326294 4.418343 4.993260 4.943986 5.218612 34 H 3.733929 1.081466 3.826844 7.634661 6.707973 35 H 2.160697 3.100466 1.091777 7.452740 5.372614 21 22 23 24 25 21 H 0.000000 22 H 8.288065 0.000000 23 H 7.321720 1.777666 0.000000 24 H 7.886229 2.505632 3.064585 0.000000 25 H 6.876825 3.066351 2.506940 1.752652 0.000000 26 H 3.309370 6.664868 6.395324 6.404941 6.125669 27 H 2.210136 6.572118 5.939932 5.986078 5.292351 28 H 6.328980 7.721328 6.612534 9.143250 8.241650 29 H 6.068288 8.911450 7.928599 10.160837 9.322571 30 H 5.554095 8.821078 7.548689 9.870403 8.768040 31 H 4.004099 4.762345 3.444509 4.855379 3.592274 32 H 3.267371 5.650931 4.588335 4.932096 3.685682 33 H 4.968651 4.411800 3.179391 3.746340 2.192480 34 H 5.481009 5.439481 5.788725 5.264949 5.618080 35 H 4.859066 5.521140 5.244659 6.398759 6.163841 26 27 28 29 30 26 H 0.000000 27 H 1.762049 0.000000 28 H 6.745973 6.709692 0.000000 29 H 6.570131 6.753628 1.758501 0.000000 30 H 6.798882 6.511027 1.791859 1.782142 0.000000 31 H 4.255303 3.221996 5.153029 6.015180 5.327899 32 H 3.848975 2.311318 6.597067 7.164879 6.454092 33 H 5.083947 3.853948 6.835649 7.779662 7.016313 34 H 2.302458 3.498832 7.668800 7.775209 8.196642 35 H 2.918717 3.811015 4.626377 4.744285 5.354960 31 32 33 34 35 31 H 0.000000 32 H 1.765589 0.000000 33 H 1.770479 1.766555 0.000000 34 H 4.986704 4.851899 5.430923 0.000000 35 H 3.970564 4.770822 5.311185 3.141307 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.806487 -1.409102 -1.142584 2 8 0 4.571047 2.740884 0.434817 3 7 0 -2.950930 -0.905522 2.129333 4 7 0 0.540701 -1.506819 -0.041523 5 7 0 -3.635126 0.642084 0.563205 6 7 0 -2.721750 0.774093 -1.636474 7 6 0 3.539706 1.966150 -0.133282 8 6 0 3.545237 0.641150 0.650760 9 6 0 -0.867535 -1.928479 0.246837 10 6 0 -4.455872 2.341548 -0.968361 11 6 0 0.561644 0.226753 1.794906 12 6 0 -3.548344 1.189352 -0.652686 13 6 0 -2.827798 -0.387969 0.858305 14 6 0 2.496341 -0.330727 0.197844 15 6 0 1.221482 -0.511184 0.672218 16 6 0 -1.869554 -0.850948 -0.074383 17 6 0 1.249761 -2.061914 -1.017705 18 6 0 -1.904283 -0.225203 -1.322313 19 1 0 4.603012 3.602045 -0.009728 20 1 0 -3.739067 -0.512340 2.633624 21 1 0 -2.868350 -1.906203 2.251214 22 1 0 3.710031 1.765128 -1.203965 23 1 0 2.553441 2.448484 -0.039740 24 1 0 4.542655 0.196721 0.563810 25 1 0 3.400977 0.867843 1.711832 26 1 0 -1.022164 -2.845969 -0.329554 27 1 0 -0.892911 -2.198986 1.304313 28 1 0 -3.879711 3.172660 -1.387232 29 1 0 -5.181310 2.042282 -1.734234 30 1 0 -4.991974 2.667762 -0.076237 31 1 0 -0.178585 0.940741 1.418817 32 1 0 0.046296 -0.448217 2.485367 33 1 0 1.309670 0.780588 2.364357 34 1 0 0.862861 -2.848020 -1.651671 35 1 0 -1.222005 -0.543998 -2.112783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5858946 0.2045464 0.1854170 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7058643603 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70579241 A.U. after 12 cycles Convg = 0.2815D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000524427 RMS 0.000117462 Step number 45 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.84D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.58335 0.00000 0.00032 0.00160 0.00304 Eigenvalues --- 0.00691 0.01061 0.01309 0.01375 0.01494 Eigenvalues --- 0.01575 0.01742 0.01894 0.02050 0.02085 Eigenvalues --- 0.02221 0.02348 0.02581 0.02895 0.03212 Eigenvalues --- 0.03574 0.03879 0.04116 0.04760 0.05580 Eigenvalues --- 0.05780 0.06141 0.06315 0.06656 0.07361 Eigenvalues --- 0.07461 0.07602 0.07773 0.09716 0.10347 Eigenvalues --- 0.11450 0.12981 0.13652 0.14763 0.15637 Eigenvalues --- 0.15842 0.15893 0.16018 0.16052 0.16077 Eigenvalues --- 0.16133 0.16234 0.16481 0.16820 0.17487 Eigenvalues --- 0.19364 0.21806 0.22549 0.23207 0.23466 Eigenvalues --- 0.24324 0.24894 0.25030 0.25341 0.25671 Eigenvalues --- 0.26371 0.27443 0.27609 0.28673 0.30114 Eigenvalues --- 0.32410 0.34116 0.34190 0.34341 0.34443 Eigenvalues --- 0.34493 0.34523 0.34581 0.34656 0.34700 Eigenvalues --- 0.34710 0.34757 0.34818 0.34986 0.35733 Eigenvalues --- 0.36127 0.37652 0.39325 0.41057 0.42066 Eigenvalues --- 0.43055 0.43980 0.44196 0.47241 0.50679 Eigenvalues --- 0.51324 0.51587 0.52815 0.55246 0.55922 Eigenvalues --- 0.61183 0.62112 0.73516 0.777341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.583346 Eigenvector: 1 R1 -0.42998 R2 -0.05237 R3 0.13896 R4 -0.01752 R5 -0.09854 R6 -0.04687 R7 -0.08078 R8 0.04807 R9 -0.19624 R10 -0.02226 R11 -0.08263 R12 0.01137 R13 0.09137 R14 -0.02660 R15 -0.05422 R16 0.01509 R17 0.00389 R18 -0.00401 R19 0.07004 R20 -0.18796 R21 -0.02266 R22 -0.00203 R23 0.03572 R24 0.01612 R25 0.00664 R26 0.01414 R27 0.00432 R28 0.06478 R29 -0.04002 R30 0.03549 R31 -0.09762 R32 0.03767 R33 0.46794 R34 -0.01427 R35 0.04496 R36 0.08635 A1 0.05865 A2 -0.00408 A3 -0.06393 A4 0.10047 A5 0.01299 A6 0.05611 A7 -0.09933 A8 0.04322 A9 -0.04288 A10 -0.04025 A11 -0.08356 A12 0.02924 A13 0.00156 A14 0.05266 A15 0.08199 A16 -0.07508 A17 0.05212 A18 -0.05370 A19 0.09331 A20 0.04927 A21 -0.09736 A22 -0.04873 A23 0.02640 A24 -0.05090 A25 0.02492 A26 0.09370 A27 -0.12109 A28 0.02768 A29 0.02558 A30 0.00407 A31 0.00471 A32 -0.02641 A33 0.00452 A34 -0.01392 A35 -0.05507 A36 0.08405 A37 0.07820 A38 -0.04666 A39 -0.02252 A40 -0.04371 A41 0.07254 A42 -0.02605 A43 -0.04589 A44 -0.00667 A45 0.01356 A46 -0.00679 A47 0.04184 A48 0.01621 A49 -0.05819 A50 -0.09340 A51 -0.12334 A52 0.21659 A53 -0.19594 A54 0.16362 A55 0.03208 A56 0.00506 A57 -0.02817 A58 0.02307 A59 -0.01518 A60 0.01763 A61 -0.00307 D1 -0.01572 D2 -0.02129 D3 0.01109 D4 0.01837 D5 0.09075 D6 0.06319 D7 0.13860 D8 -0.07850 D9 -0.07676 D10 -0.02083 D11 -0.01908 D12 -0.13311 D13 -0.03531 D14 -0.01571 D15 -0.13195 D16 -0.03414 D17 -0.01455 D18 -0.03459 D19 -0.01774 D20 -0.03586 D21 -0.01901 D22 0.00208 D23 -0.00525 D24 0.00311 D25 -0.00423 D26 -0.01163 D27 0.02247 D28 0.01513 D29 0.01274 D30 0.01173 D31 -0.02231 D32 -0.01634 D33 0.04511 D34 -0.04500 D35 0.01404 D36 -0.02281 D37 -0.03070 D38 0.02834 D39 -0.00851 D40 -0.04212 D41 0.01692 D42 -0.01993 D43 -0.02932 D44 -0.02436 D45 -0.03325 D46 -0.02828 D47 0.05541 D48 0.06037 D49 0.02457 D50 0.00103 D51 0.00445 D52 -0.01909 D53 -0.00973 D54 -0.03327 D55 0.00876 D56 0.04145 D57 -0.00585 D58 0.02685 D59 -0.01753 D60 0.01517 D61 0.04466 D62 0.02291 D63 0.00429 D64 -0.01746 D65 0.05678 D66 0.03503 D67 -0.03930 D68 -0.01827 D69 -0.03743 D70 -0.01640 D71 0.02637 D72 0.04645 D73 0.02236 D74 0.04245 D75 0.04009 D76 -0.02378 D77 0.01654 D78 -0.04733 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22268 -0.26686 0.38570 -0.08497 -1.11568 DIIS coeff's: -0.01300 0.87212 Cosine: 0.598 > 0.500 Length: 1.276 GDIIS step was calculated using 7 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02481622 RMS(Int)= 0.00017221 Iteration 2 RMS(Cart)= 0.00024091 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30342 0.00008 -0.00036 0.00062 0.00026 3.30368 R2 3.19869 -0.00013 -0.00027 -0.00009 -0.00036 3.19833 R3 2.66352 0.00007 0.00037 -0.00008 0.00029 2.66381 R4 1.83239 -0.00003 -0.00001 0.00001 -0.00000 1.83239 R5 2.60380 0.00025 -0.00140 0.00029 -0.00110 2.60270 R6 1.91792 0.00015 -0.00019 0.00013 -0.00006 1.91786 R7 1.91137 0.00022 -0.00032 0.00023 -0.00009 1.91128 R8 2.83085 0.00009 -0.00129 -0.00000 -0.00129 2.82957 R9 2.64843 0.00037 -0.00020 0.00047 0.00026 2.64870 R10 2.50973 0.00009 0.00028 0.00010 0.00038 2.51011 R11 2.52505 0.00026 0.00027 0.00017 0.00044 2.52549 R12 2.53524 -0.00012 -0.00026 -0.00002 -0.00027 2.53497 R13 2.55186 -0.00008 -0.00037 -0.00011 -0.00048 2.55137 R14 2.51095 0.00009 0.00045 0.00005 0.00050 2.51145 R15 2.90943 -0.00010 -0.00037 -0.00010 -0.00047 2.90895 R16 2.08366 -0.00005 -0.00002 -0.00006 -0.00008 2.08358 R17 2.08223 -0.00001 -0.00008 -0.00004 -0.00012 2.08211 R18 2.83450 0.00000 0.00018 -0.00006 0.00012 2.83462 R19 2.07002 -0.00004 0.00010 -0.00020 -0.00009 2.06993 R20 2.06843 0.00001 -0.00034 0.00033 -0.00002 2.06841 R21 2.84609 0.00021 0.00076 0.00032 0.00108 2.84717 R22 2.06830 -0.00006 0.00018 -0.00009 0.00009 2.06840 R23 2.06324 0.00005 0.00031 -0.00001 0.00030 2.06354 R24 2.83510 0.00003 0.00015 0.00002 0.00018 2.83528 R25 2.06850 0.00004 0.00018 0.00001 0.00019 2.06870 R26 2.07215 -0.00003 -0.00014 -0.00004 -0.00018 2.07197 R27 2.06119 -0.00002 -0.00003 -0.00002 -0.00005 2.06114 R28 2.82851 0.00032 0.00047 0.00023 0.00070 2.82921 R29 2.06937 -0.00014 -0.00023 -0.00000 -0.00023 2.06914 R30 2.06828 -0.00009 0.00022 -0.00018 0.00004 2.06833 R31 2.06192 0.00010 -0.00011 0.00030 0.00019 2.06211 R32 2.67414 -0.00023 0.00047 -0.00037 0.00010 2.67424 R33 2.59303 -0.00011 0.00017 -0.00093 -0.00076 2.59227 R34 2.63892 -0.00001 -0.00044 0.00001 -0.00043 2.63849 R35 2.04367 0.00007 0.00011 0.00001 0.00012 2.04379 R36 2.06316 0.00005 0.00008 -0.00006 0.00001 2.06317 A1 1.58897 -0.00001 0.00019 -0.00010 0.00010 1.58907 A2 1.90445 -0.00007 -0.00031 -0.00022 -0.00053 1.90392 A3 1.96300 0.00006 0.00369 -0.00045 0.00321 1.96622 A4 2.06630 0.00003 0.00475 -0.00072 0.00401 2.07032 A5 1.96796 0.00007 0.00449 -0.00019 0.00427 1.97223 A6 2.16346 0.00052 0.00053 0.00008 0.00063 2.16409 A7 2.12437 -0.00046 -0.00070 -0.00011 -0.00080 2.12358 A8 1.99535 -0.00006 0.00015 0.00002 0.00017 1.99552 A9 2.06637 -0.00001 -0.00015 0.00009 -0.00006 2.06631 A10 2.02151 -0.00005 0.00006 -0.00011 -0.00005 2.02146 A11 1.83917 -0.00009 -0.00030 -0.00016 -0.00046 1.83871 A12 1.95904 -0.00001 -0.00066 -0.00002 -0.00068 1.95835 A13 1.96073 0.00005 0.00032 0.00012 0.00044 1.96117 A14 1.91457 0.00000 0.00014 -0.00002 0.00011 1.91468 A15 1.91422 0.00007 0.00044 0.00011 0.00055 1.91476 A16 1.87602 -0.00002 0.00008 -0.00002 0.00006 1.87608 A17 1.98378 -0.00008 0.00003 -0.00009 -0.00006 1.98372 A18 1.88811 0.00008 0.00071 0.00026 0.00097 1.88908 A19 1.89120 -0.00003 -0.00044 -0.00014 -0.00058 1.89063 A20 1.92824 -0.00003 -0.00038 -0.00013 -0.00051 1.92773 A21 1.91213 0.00006 -0.00003 0.00007 0.00003 1.91216 A22 1.85561 0.00000 0.00011 0.00005 0.00016 1.85578 A23 1.96384 0.00039 0.00136 -0.00039 0.00097 1.96481 A24 1.84148 -0.00011 0.00010 -0.00011 -0.00001 1.84147 A25 1.85253 -0.00010 0.00066 0.00004 0.00070 1.85324 A26 1.97516 -0.00033 -0.00120 0.00003 -0.00117 1.97398 A27 1.94805 0.00012 -0.00019 0.00024 0.00004 1.94809 A28 1.87453 0.00001 -0.00067 0.00019 -0.00048 1.87405 A29 1.92329 0.00007 0.00005 0.00015 0.00021 1.92349 A30 1.91511 -0.00006 0.00006 -0.00009 -0.00003 1.91509 A31 1.93361 0.00001 -0.00006 -0.00005 -0.00010 1.93351 A32 1.86312 0.00001 0.00005 0.00007 0.00011 1.86323 A33 1.92263 -0.00005 -0.00071 -0.00008 -0.00079 1.92183 A34 1.90469 0.00002 0.00061 0.00000 0.00062 1.90531 A35 1.94104 -0.00000 -0.00019 -0.00013 -0.00032 1.94071 A36 1.95704 0.00015 -0.00073 0.00021 -0.00052 1.95652 A37 1.91716 -0.00001 0.00072 -0.00001 0.00072 1.91788 A38 1.87598 -0.00005 0.00074 0.00025 0.00099 1.87697 A39 1.88779 -0.00009 -0.00063 -0.00029 -0.00092 1.88687 A40 1.88240 -0.00002 0.00008 -0.00004 0.00004 1.88244 A41 2.18553 -0.00005 0.00007 -0.00007 -0.00000 2.18553 A42 2.05638 0.00002 -0.00016 0.00003 -0.00013 2.05626 A43 2.04109 0.00003 0.00012 0.00004 0.00016 2.04126 A44 2.02364 0.00015 -0.00004 0.00029 0.00025 2.02389 A45 2.14792 -0.00023 -0.00019 -0.00029 -0.00048 2.14744 A46 2.11030 0.00008 0.00026 0.00000 0.00026 2.11057 A47 2.10270 -0.00019 -0.00065 -0.00022 -0.00086 2.10184 A48 1.92708 0.00012 0.00002 0.00015 0.00017 1.92725 A49 2.25301 0.00007 0.00072 0.00008 0.00081 2.25382 A50 2.11542 0.00038 -0.00112 0.00044 -0.00067 2.11475 A51 1.94838 -0.00011 -0.00014 -0.00001 -0.00015 1.94823 A52 2.21936 -0.00026 0.00126 -0.00042 0.00085 2.22021 A53 2.14602 0.00009 -0.00180 0.00053 -0.00127 2.14475 A54 2.12673 -0.00008 0.00207 -0.00053 0.00154 2.12826 A55 2.01037 -0.00001 -0.00024 -0.00001 -0.00025 2.01012 A56 1.96497 0.00007 -0.00022 -0.00006 -0.00028 1.96469 A57 2.17258 -0.00002 0.00035 0.00002 0.00037 2.17295 A58 2.14562 -0.00005 -0.00013 0.00003 -0.00010 2.14553 A59 2.16952 0.00005 0.00009 0.00014 0.00023 2.16975 A60 2.01848 -0.00000 -0.00052 0.00008 -0.00044 2.01804 A61 2.09512 -0.00005 0.00038 -0.00022 0.00015 2.09527 D1 -3.12087 -0.00005 -0.00387 -0.00033 -0.00420 -3.12507 D2 -0.00665 0.00001 0.00012 0.00023 0.00035 -0.00629 D3 0.00451 -0.00001 -0.00013 -0.00019 -0.00033 0.00418 D4 -3.13150 0.00007 0.00065 0.00034 0.00099 -3.13050 D5 -3.12032 -0.00011 -0.00436 -0.00103 -0.00539 -3.12571 D6 1.07982 -0.00005 -0.00398 -0.00089 -0.00487 1.07495 D7 -1.03678 -0.00006 -0.00383 -0.00094 -0.00478 -1.04156 D8 0.14099 -0.00006 -0.00108 -0.00004 -0.00113 0.13986 D9 -3.05557 -0.00007 -0.00043 -0.00002 -0.00046 -3.05603 D10 2.48631 0.00015 0.01566 -0.00167 0.01400 2.50031 D11 -0.71025 0.00015 0.01631 -0.00165 0.01468 -0.69557 D12 1.18207 0.00025 0.01432 -0.00349 0.01083 1.19290 D13 -2.93948 0.00001 0.01373 -0.00377 0.00996 -2.92952 D14 -0.95340 -0.00007 0.01330 -0.00359 0.00971 -0.94369 D15 -1.95718 0.00019 0.01370 -0.00226 0.01143 -1.94575 D16 0.20445 -0.00005 0.01310 -0.00254 0.01056 0.21501 D17 2.19053 -0.00013 0.01267 -0.00235 0.01032 2.20085 D18 -0.01021 0.00005 0.00403 0.00162 0.00567 -0.00454 D19 3.13982 -0.00005 -0.00059 0.00123 0.00063 3.14045 D20 3.12920 0.00010 0.00462 0.00047 0.00511 3.13430 D21 -0.00396 0.00000 -0.00001 0.00008 0.00007 -0.00389 D22 3.13821 0.00006 0.00067 -0.00102 -0.00034 3.13788 D23 -0.00887 -0.00002 -0.00010 -0.00154 -0.00163 -0.01050 D24 -0.00125 0.00001 0.00011 0.00010 0.00021 -0.00104 D25 3.13485 -0.00007 -0.00066 -0.00042 -0.00108 3.13377 D26 0.02248 -0.00004 -0.00115 -0.00095 -0.00210 0.02038 D27 -3.14026 -0.00000 0.00087 -0.00082 0.00005 -3.14021 D28 3.13158 -0.00002 -0.00002 0.00026 0.00025 3.13183 D29 0.04368 -0.00001 -0.00064 0.00026 -0.00038 0.04329 D30 -0.04952 0.00011 0.00325 0.00077 0.00402 -0.04551 D31 3.11305 0.00008 0.00125 0.00064 0.00189 3.11494 D32 0.01067 -0.00013 -0.00372 0.00011 -0.00360 0.00706 D33 -3.11895 0.00003 0.00072 0.00054 0.00127 -3.11769 D34 3.13360 0.00004 -0.00348 -0.00246 -0.00594 3.12765 D35 -1.00124 0.00001 -0.00342 -0.00251 -0.00593 -1.00717 D36 1.00365 0.00004 -0.00314 -0.00239 -0.00553 0.99812 D37 -1.03724 -0.00002 -0.00437 -0.00260 -0.00696 -1.04421 D38 1.11110 -0.00006 -0.00431 -0.00264 -0.00695 1.10415 D39 3.11599 -0.00003 -0.00403 -0.00252 -0.00655 3.10944 D40 1.01943 -0.00000 -0.00392 -0.00257 -0.00650 1.01294 D41 -3.11541 -0.00004 -0.00386 -0.00262 -0.00648 -3.12189 D42 -1.11052 -0.00001 -0.00359 -0.00250 -0.00608 -1.11660 D43 1.49154 0.00004 -0.01696 0.00096 -0.01599 1.47554 D44 -1.61701 -0.00004 -0.02177 0.00029 -0.02148 -1.63849 D45 -0.63467 0.00001 -0.01763 0.00080 -0.01683 -0.65151 D46 2.53996 -0.00006 -0.02244 0.00012 -0.02232 2.51765 D47 -2.67333 -0.00001 -0.01752 0.00077 -0.01675 -2.69009 D48 0.50131 -0.00008 -0.02234 0.00010 -0.02223 0.47907 D49 -2.21098 -0.00014 -0.02801 0.00190 -0.02611 -2.23709 D50 0.91753 -0.00012 -0.02509 0.00079 -0.02431 0.89323 D51 1.98669 -0.00005 -0.02826 0.00230 -0.02596 1.96074 D52 -1.16798 -0.00003 -0.02534 0.00119 -0.02415 -1.19213 D53 -0.13036 0.00008 -0.02637 0.00186 -0.02451 -0.15487 D54 2.99815 0.00011 -0.02345 0.00074 -0.02271 2.97545 D55 2.26691 -0.00002 -0.01061 0.00147 -0.00914 2.25777 D56 -0.89406 0.00001 -0.00876 0.00158 -0.00718 -0.90124 D57 -1.96960 -0.00000 -0.01048 0.00158 -0.00890 -1.97850 D58 1.15261 0.00003 -0.00863 0.00170 -0.00693 1.14568 D59 0.13468 -0.00001 -0.00971 0.00149 -0.00821 0.12647 D60 -3.02629 0.00002 -0.00786 0.00161 -0.00625 -3.03254 D61 -1.28142 -0.00016 0.02555 -0.00504 0.02051 -1.26091 D62 1.85033 -0.00005 0.03097 -0.00458 0.02639 1.87672 D63 0.81967 -0.00012 0.02586 -0.00466 0.02120 0.84087 D64 -2.33177 -0.00001 0.03127 -0.00420 0.02708 -2.30469 D65 2.91249 -0.00005 0.02598 -0.00458 0.02140 2.93389 D66 -0.23894 0.00006 0.03140 -0.00412 0.02727 -0.21167 D67 -0.03018 0.00001 0.00227 -0.00057 0.00170 -0.02848 D68 3.12368 -0.00001 -0.00048 0.00048 -0.00000 3.12368 D69 3.05380 0.00001 0.00295 -0.00055 0.00241 3.05620 D70 -0.07552 -0.00002 0.00020 0.00050 0.00070 -0.07482 D71 0.00710 -0.00001 -0.00009 -0.00021 -0.00030 0.00680 D72 -3.12543 -0.00012 -0.00509 -0.00064 -0.00571 -3.13114 D73 3.11831 0.00005 0.00433 0.00040 0.00472 3.12303 D74 -0.01423 -0.00005 -0.00067 -0.00003 -0.00068 -0.01491 D75 -3.08124 0.00007 -0.00058 0.00033 -0.00025 -3.08149 D76 0.04789 -0.00010 -0.00522 -0.00011 -0.00533 0.04256 D77 0.04823 0.00009 0.00211 -0.00070 0.00142 0.04964 D78 -3.10583 -0.00008 -0.00252 -0.00114 -0.00366 -3.10950 Item Value Threshold Converged? Maximum Force 0.000524 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.085846 0.010000 NO RMS Displacement 0.024840 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.772813 0.000000 3 N 6.659479 8.587150 0.000000 4 N 2.520801 5.877890 4.169133 0.000000 5 N 6.981954 8.522536 2.305195 4.744045 0.000000 6 N 5.951932 7.838743 4.129121 4.284230 2.385408 7 C 3.588144 1.409626 7.509674 4.595502 7.382866 8 C 2.821788 2.346375 6.883245 3.757728 7.215017 9 C 3.961013 7.175590 2.986362 1.497342 3.790511 10 C 8.178021 9.187683 4.733052 6.379140 2.430718 11 C 4.043345 4.935398 3.755592 2.525474 4.435289 12 C 6.883973 8.372941 3.533082 4.939660 1.336431 13 C 6.075173 8.087167 1.377289 3.671044 1.341448 14 C 1.748230 3.713879 5.841449 2.294230 6.242240 15 C 2.571338 4.678685 4.470905 1.401630 5.017480 16 C 4.826567 7.407396 2.454562 2.498833 2.398622 17 C 1.692483 6.016915 5.381056 1.328293 5.804091 18 C 4.845129 7.333297 3.669394 3.035571 2.702290 19 H 5.433186 0.969658 9.120362 6.532836 8.835028 20 H 7.630772 9.261724 1.014890 5.159227 2.375450 21 H 6.635473 8.996192 1.011408 4.130849 3.155390 22 H 3.288747 2.092249 7.975968 4.713778 7.700723 23 H 4.003111 2.093577 6.870237 4.443760 6.534306 24 H 2.920220 2.550560 7.768994 4.387886 8.219418 25 H 3.702251 2.547373 6.652661 4.108371 7.162140 26 H 4.168365 7.946224 3.660445 2.077619 4.441569 27 H 4.506779 7.418570 2.567835 2.084669 4.017388 28 H 8.116046 8.695032 5.461226 6.582113 3.202085 29 H 8.709356 10.042072 5.350564 6.940628 3.106456 30 H 8.876973 9.644386 4.668069 6.941108 2.520019 31 H 4.587240 5.210736 3.426352 2.930833 3.600749 32 H 4.654608 5.903541 3.131647 2.790052 4.361957 33 H 4.397417 4.266741 4.647689 3.409874 5.304133 34 H 2.471404 7.023696 5.704728 2.120365 6.100158 35 H 4.199647 7.098684 4.594285 2.866786 3.793371 6 7 8 9 10 6 N 0.000000 7 C 6.558355 0.000000 8 C 6.669959 1.539352 0.000000 9 C 3.781535 5.903258 5.122262 0.000000 10 C 2.431135 8.092485 8.363252 5.709474 0.000000 11 C 4.790646 3.972484 3.224027 3.013852 6.137739 12 C 1.350128 7.187435 7.253276 4.210048 1.500365 13 C 2.754114 6.907163 6.488827 2.566707 3.665765 14 C 5.633454 2.544179 1.500018 3.723568 7.552899 15 C 4.744768 3.496364 2.594068 2.559951 6.577910 16 C 2.409975 6.118824 5.670425 1.506659 4.205114 17 C 4.909065 4.715638 3.919053 2.468799 7.204740 18 C 1.329003 5.988318 5.850493 2.538757 3.636733 19 H 8.032297 1.954790 3.212201 7.793246 9.252338 20 H 4.576553 8.243219 7.688981 3.991838 4.654179 21 H 4.727149 7.898879 7.110214 2.824430 5.566385 22 H 6.547610 1.102581 2.174797 6.075623 8.248687 23 H 5.765442 1.101807 2.174281 5.574573 7.116136 24 H 7.611114 2.150520 1.095360 5.815992 9.401467 25 H 6.968066 2.151083 1.094557 5.305902 8.447597 26 H 4.214876 6.641142 5.828075 1.094548 6.253671 27 H 4.563863 6.257430 5.306993 1.091981 6.202277 28 H 2.678012 7.662538 8.126273 6.147254 1.094707 29 H 2.766143 8.894141 9.165817 6.189214 1.096439 30 H 3.342882 8.627247 8.847183 6.184687 1.090708 31 H 3.982397 4.203710 3.832666 3.156259 5.121250 32 H 5.150003 5.001989 4.087429 2.850514 6.379782 33 H 5.676809 3.561551 2.817858 4.073314 6.862860 34 H 5.084831 5.711481 4.966947 2.727180 7.452401 35 H 2.052631 5.705137 5.601900 2.760652 4.482593 11 12 13 14 15 11 C 0.000000 12 C 4.908472 0.000000 13 C 3.608559 2.300081 0.000000 14 C 2.570430 6.302084 5.387030 0.000000 15 C 1.497155 5.248311 4.079451 1.371771 0.000000 16 C 3.265200 2.704961 1.415147 4.408628 3.204522 17 C 3.691307 5.803987 4.792195 2.455385 2.294185 18 C 4.002436 2.269843 2.373368 4.644539 3.711288 19 H 5.586785 8.571118 8.530798 4.465820 5.376253 20 H 4.499542 3.708538 2.000944 6.735197 5.371718 21 H 4.096857 4.302535 2.062614 5.974396 4.620099 22 H 4.640361 7.353443 7.239370 2.801237 3.874793 23 H 3.536164 6.299465 6.201389 2.787325 3.334734 24 H 4.160435 8.260834 7.423187 2.144304 3.392999 25 H 2.905080 7.360215 6.437823 2.132465 2.777270 26 H 4.055734 4.771582 3.263381 4.355719 3.388644 27 H 2.861590 4.728484 2.688290 4.023704 2.775582 28 H 6.229388 2.141073 4.337310 7.458309 6.632875 29 H 7.008574 2.136301 4.264559 8.267061 7.309100 30 H 6.393049 2.145229 3.858814 8.098707 7.046252 31 H 1.094940 3.984043 3.033220 3.212463 2.150743 32 H 1.094512 5.099793 3.370093 3.347445 2.161586 33 H 1.091224 5.753825 4.594143 2.707949 2.131595 34 H 4.628864 6.052735 5.088622 3.525207 3.315503 35 H 4.347882 3.247557 3.380709 4.348488 3.678788 16 17 18 19 20 16 C 0.000000 17 C 3.472150 0.000000 18 C 1.396227 3.650204 0.000000 19 H 7.878731 6.657379 7.665809 0.000000 20 H 3.308927 6.380722 4.371466 9.751936 0.000000 21 H 2.740947 5.255700 4.065336 9.601109 1.689705 22 H 6.294989 4.555577 5.972784 2.363434 8.757171 23 H 5.539662 4.789768 5.350788 2.353787 7.532375 24 H 6.532032 4.294504 6.721493 3.454953 8.608445 25 H 5.826676 4.546212 6.192186 3.445455 7.384038 26 H 2.182228 2.499594 2.947856 8.570919 4.629891 27 H 2.162101 3.165484 3.437553 8.105389 3.565816 28 H 4.686124 7.341122 3.933665 8.656829 5.454838 29 H 4.700537 7.649015 4.004039 10.094191 5.269883 30 H 4.704541 7.890302 4.411166 9.723056 4.363770 31 H 2.876293 4.118600 3.435077 5.705089 4.062353 32 H 3.262293 4.042928 4.311967 6.599683 3.870766 33 H 4.337403 4.420467 4.985154 4.951568 5.286987 34 H 3.725858 1.081529 3.815850 7.632341 6.701074 35 H 2.160589 3.078045 1.091785 7.424289 5.373906 21 22 23 24 25 21 H 0.000000 22 H 8.331188 0.000000 23 H 7.372859 1.777621 0.000000 24 H 7.901754 2.503605 3.065153 0.000000 25 H 6.905575 3.065804 2.508996 1.752713 0.000000 26 H 3.283908 6.679939 6.404508 6.398148 6.121989 27 H 2.208570 6.586161 5.952467 5.976575 5.287344 28 H 6.330163 7.782870 6.650626 9.167723 8.249747 29 H 6.078779 8.950682 7.954887 10.171897 9.328574 30 H 5.557895 8.899656 7.618700 9.911584 8.803673 31 H 4.007457 4.818500 3.503078 4.867722 3.598134 32 H 3.325268 5.671176 4.619518 4.907121 3.666488 33 H 5.013429 4.425407 3.199621 3.737913 2.183594 34 H 5.465675 5.440440 5.781151 5.265041 5.619153 35 H 4.858941 5.505546 5.206901 6.367787 6.124062 26 27 28 29 30 26 H 0.000000 27 H 1.761906 0.000000 28 H 6.751625 6.705642 0.000000 29 H 6.569396 6.756614 1.758583 0.000000 30 H 6.794275 6.510039 1.791423 1.782434 0.000000 31 H 4.238603 3.189567 5.173580 6.037019 5.366059 32 H 3.857930 2.315078 6.640959 7.222176 6.521405 33 H 5.086295 3.855016 6.844346 7.798021 7.057238 34 H 2.302470 3.503094 7.668019 7.754101 8.188544 35 H 2.938302 3.810966 4.629472 4.741064 5.355133 31 32 33 34 35 31 H 0.000000 32 H 1.766153 0.000000 33 H 1.769873 1.766679 0.000000 34 H 4.980468 4.856165 5.433388 0.000000 35 H 3.949484 4.780066 5.282068 3.129423 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.798290 -1.393580 -1.162962 2 8 0 4.604771 2.712820 0.466102 3 7 0 -2.988345 -0.948445 2.102828 4 7 0 0.537434 -1.498694 -0.053044 5 7 0 -3.658391 0.628392 0.560574 6 7 0 -2.709377 0.816020 -1.619870 7 6 0 3.573255 1.950668 -0.118828 8 6 0 3.555941 0.622864 0.659786 9 6 0 -0.870645 -1.919152 0.234290 10 6 0 -4.466567 2.355446 -0.946916 11 6 0 0.574891 0.202224 1.813369 12 6 0 -3.555996 1.202679 -0.641822 13 6 0 -2.848683 -0.402274 0.846199 14 6 0 2.498375 -0.333877 0.194753 15 6 0 1.225466 -0.516395 0.672399 16 6 0 -1.872560 -0.838895 -0.080724 17 6 0 1.239721 -2.042020 -1.040947 18 6 0 -1.891514 -0.186123 -1.314814 19 1 0 4.653906 3.573480 0.022158 20 1 0 -3.785936 -0.573105 2.605788 21 1 0 -2.888948 -1.949248 2.209880 22 1 0 3.756516 1.752376 -1.187837 23 1 0 2.590609 2.442273 -0.036907 24 1 0 4.547956 0.165412 0.579422 25 1 0 3.405807 0.847796 1.720408 26 1 0 -1.027561 -2.833177 -0.347064 27 1 0 -0.896135 -2.195938 1.290302 28 1 0 -3.888695 3.202796 -1.329599 29 1 0 -5.171616 2.071092 -1.736997 30 1 0 -5.025145 2.653013 -0.058609 31 1 0 -0.182127 0.908238 1.456490 32 1 0 0.082602 -0.486692 2.506911 33 1 0 1.324160 0.763157 2.374369 34 1 0 0.846885 -2.817764 -1.684069 35 1 0 -1.192432 -0.480777 -2.099962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5889854 0.2032128 0.1845794 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.7550467728 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70578898 A.U. after 12 cycles Convg = 0.3501D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000189075 RMS 0.000040524 Step number 46 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.39D-01 RLast= 1.08D-01 DXMaxT set to 6.25D-02 Eigenvalues --- 0.00000 0.00027 0.00140 0.00261 0.00648 Eigenvalues --- 0.00705 0.01038 0.01239 0.01363 0.01473 Eigenvalues --- 0.01611 0.01833 0.01856 0.01958 0.02104 Eigenvalues --- 0.02155 0.02318 0.02448 0.02889 0.03541 Eigenvalues --- 0.03633 0.04134 0.04729 0.05407 0.05750 Eigenvalues --- 0.06003 0.06164 0.06578 0.07213 0.07384 Eigenvalues --- 0.07504 0.07740 0.09476 0.10311 0.10467 Eigenvalues --- 0.12539 0.13529 0.13856 0.15022 0.15657 Eigenvalues --- 0.15886 0.15935 0.16018 0.16058 0.16114 Eigenvalues --- 0.16251 0.16387 0.16550 0.17470 0.18770 Eigenvalues --- 0.19488 0.21793 0.22617 0.23156 0.23795 Eigenvalues --- 0.24337 0.24796 0.25026 0.25176 0.25733 Eigenvalues --- 0.26472 0.27297 0.28403 0.28994 0.30940 Eigenvalues --- 0.32575 0.33704 0.34245 0.34309 0.34465 Eigenvalues --- 0.34497 0.34524 0.34564 0.34693 0.34706 Eigenvalues --- 0.34715 0.34756 0.34828 0.35075 0.35296 Eigenvalues --- 0.35636 0.36035 0.39635 0.40995 0.41312 Eigenvalues --- 0.43441 0.44040 0.44389 0.47896 0.50593 Eigenvalues --- 0.51021 0.51337 0.52373 0.52928 0.55586 Eigenvalues --- 0.58372 0.61243 0.62455 0.680161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06125 0.69972 -0.14553 0.42136 -0.26209 DIIS coeff's: -1.11210 0.00323 0.33415 Cosine: 0.803 > 0.500 Length: 1.188 GDIIS step was calculated using 8 of the last 9 vectors. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.00969468 RMS(Int)= 0.00006063 Iteration 2 RMS(Cart)= 0.00006734 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30368 0.00014 -0.00029 0.00059 0.00030 3.30398 R2 3.19833 0.00004 -0.00002 0.00000 -0.00002 3.19831 R3 2.66381 0.00005 -0.00001 -0.00010 -0.00011 2.66369 R4 1.83239 -0.00001 -0.00000 0.00000 0.00000 1.83239 R5 2.60270 0.00005 0.00031 0.00002 0.00033 2.60303 R6 1.91786 -0.00000 0.00006 0.00004 0.00010 1.91797 R7 1.91128 0.00001 0.00004 0.00007 0.00011 1.91139 R8 2.82957 -0.00003 0.00045 -0.00000 0.00045 2.83001 R9 2.64870 0.00011 -0.00018 0.00027 0.00008 2.64878 R10 2.51011 -0.00010 0.00009 -0.00001 0.00009 2.51020 R11 2.52549 0.00001 0.00009 0.00003 0.00013 2.52561 R12 2.53497 -0.00002 -0.00009 0.00004 -0.00005 2.53492 R13 2.55137 0.00004 -0.00007 -0.00002 -0.00010 2.55128 R14 2.51145 -0.00003 0.00002 -0.00002 0.00001 2.51146 R15 2.90895 0.00002 0.00012 0.00000 0.00013 2.90908 R16 2.08358 0.00000 -0.00002 -0.00002 -0.00004 2.08354 R17 2.08211 0.00001 0.00002 -0.00000 0.00002 2.08213 R18 2.83462 0.00001 0.00004 -0.00005 -0.00001 2.83462 R19 2.06993 -0.00000 0.00002 -0.00010 -0.00008 2.06985 R20 2.06841 -0.00005 -0.00006 0.00018 0.00012 2.06853 R21 2.84717 -0.00000 -0.00031 0.00011 -0.00021 2.84697 R22 2.06840 -0.00001 -0.00004 -0.00003 -0.00007 2.06833 R23 2.06354 -0.00001 -0.00006 -0.00003 -0.00009 2.06346 R24 2.83528 -0.00001 0.00000 -0.00001 -0.00000 2.83528 R25 2.06870 0.00000 -0.00003 0.00001 -0.00003 2.06867 R26 2.07197 -0.00000 0.00004 -0.00003 0.00002 2.07199 R27 2.06114 -0.00000 0.00000 -0.00001 -0.00001 2.06113 R28 2.82921 0.00008 0.00004 0.00006 0.00010 2.82932 R29 2.06914 -0.00004 0.00012 0.00005 0.00017 2.06931 R30 2.06833 0.00000 -0.00012 -0.00009 -0.00021 2.06812 R31 2.06211 -0.00006 -0.00000 0.00013 0.00013 2.06225 R32 2.67424 -0.00003 0.00014 -0.00015 -0.00001 2.67423 R33 2.59227 0.00019 0.00036 -0.00045 -0.00009 2.59218 R34 2.63849 0.00001 -0.00003 0.00003 -0.00000 2.63848 R35 2.04379 0.00002 -0.00001 -0.00000 -0.00002 2.04378 R36 2.06317 0.00002 0.00003 -0.00005 -0.00003 2.06315 A1 1.58907 -0.00002 0.00002 -0.00011 -0.00009 1.58897 A2 1.90392 0.00003 0.00012 -0.00003 0.00009 1.90401 A3 1.96622 0.00002 -0.00032 -0.00010 -0.00042 1.96579 A4 2.07032 -0.00002 -0.00017 -0.00035 -0.00053 2.06978 A5 1.97223 0.00000 -0.00047 -0.00006 -0.00055 1.97168 A6 2.16409 -0.00008 0.00030 -0.00006 0.00023 2.16431 A7 2.12358 0.00010 -0.00023 0.00011 -0.00013 2.12345 A8 1.99552 -0.00002 -0.00005 -0.00005 -0.00010 1.99542 A9 2.06631 -0.00001 -0.00003 0.00007 0.00004 2.06635 A10 2.02146 -0.00001 0.00005 -0.00005 -0.00000 2.02146 A11 1.83871 0.00003 0.00012 -0.00002 0.00011 1.83882 A12 1.95835 -0.00001 0.00003 0.00004 0.00007 1.95842 A13 1.96117 0.00000 -0.00010 0.00004 -0.00006 1.96111 A14 1.91468 -0.00001 -0.00011 -0.00010 -0.00021 1.91447 A15 1.91476 -0.00002 0.00006 -0.00006 0.00000 1.91477 A16 1.87608 0.00001 -0.00001 0.00009 0.00007 1.87615 A17 1.98372 -0.00001 -0.00012 -0.00005 -0.00017 1.98355 A18 1.88908 0.00003 -0.00006 0.00010 0.00004 1.88912 A19 1.89063 -0.00004 0.00002 -0.00021 -0.00019 1.89044 A20 1.92773 -0.00002 0.00017 -0.00016 0.00000 1.92773 A21 1.91216 0.00003 -0.00006 0.00016 0.00010 1.91226 A22 1.85578 0.00001 0.00006 0.00019 0.00025 1.85602 A23 1.96481 -0.00008 0.00037 -0.00020 0.00016 1.96497 A24 1.84147 0.00008 -0.00023 -0.00008 -0.00031 1.84116 A25 1.85324 -0.00002 -0.00029 0.00006 -0.00023 1.85301 A26 1.97398 -0.00003 -0.00048 -0.00015 -0.00063 1.97336 A27 1.94809 0.00008 0.00048 0.00031 0.00078 1.94888 A28 1.87405 -0.00003 0.00013 0.00006 0.00019 1.87424 A29 1.92349 0.00002 0.00000 0.00000 0.00000 1.92350 A30 1.91509 -0.00002 -0.00005 -0.00003 -0.00008 1.91500 A31 1.93351 0.00000 0.00003 -0.00003 0.00000 1.93351 A32 1.86323 0.00001 0.00001 0.00007 0.00008 1.86332 A33 1.92183 -0.00001 0.00025 -0.00005 0.00020 1.92203 A34 1.90531 0.00001 -0.00024 0.00004 -0.00020 1.90511 A35 1.94071 0.00009 -0.00061 0.00003 -0.00058 1.94013 A36 1.95652 0.00000 0.00084 -0.00003 0.00081 1.95733 A37 1.91788 -0.00005 -0.00002 -0.00009 -0.00011 1.91777 A38 1.87697 -0.00004 -0.00047 0.00019 -0.00027 1.87670 A39 1.88687 -0.00002 0.00003 -0.00004 -0.00001 1.88686 A40 1.88244 0.00001 0.00021 -0.00006 0.00014 1.88258 A41 2.18553 0.00001 0.00002 -0.00005 -0.00003 2.18550 A42 2.05626 -0.00001 -0.00008 0.00002 -0.00005 2.05620 A43 2.04126 0.00001 0.00006 0.00002 0.00008 2.04134 A44 2.02389 0.00002 -0.00018 0.00004 -0.00015 2.02374 A45 2.14744 -0.00002 0.00019 0.00001 0.00020 2.14764 A46 2.11057 0.00000 -0.00002 -0.00004 -0.00006 2.11051 A47 2.10184 -0.00010 0.00010 -0.00013 -0.00004 2.10180 A48 1.92725 -0.00006 0.00001 -0.00000 0.00001 1.92726 A49 2.25382 0.00015 -0.00009 0.00015 0.00005 2.25387 A50 2.11475 -0.00005 0.00044 0.00019 0.00063 2.11538 A51 1.94823 -0.00001 -0.00003 0.00009 0.00006 1.94829 A52 2.22021 0.00006 -0.00042 -0.00028 -0.00070 2.21951 A53 2.14475 0.00008 0.00050 0.00042 0.00093 2.14568 A54 2.12826 -0.00010 -0.00051 -0.00042 -0.00093 2.12733 A55 2.01012 0.00002 0.00001 -0.00000 0.00001 2.01013 A56 1.96469 0.00009 0.00005 0.00008 0.00013 1.96481 A57 2.17295 -0.00004 0.00002 -0.00001 0.00001 2.17297 A58 2.14553 -0.00005 -0.00007 -0.00007 -0.00014 2.14538 A59 2.16975 -0.00001 -0.00007 0.00008 0.00001 2.16976 A60 2.01804 0.00000 0.00010 0.00002 0.00012 2.01816 A61 2.09527 0.00000 -0.00004 -0.00009 -0.00014 2.09514 D1 -3.12507 0.00001 0.00006 -0.00027 -0.00021 -3.12528 D2 -0.00629 0.00000 0.00009 0.00025 0.00034 -0.00595 D3 0.00418 0.00000 0.00007 -0.00027 -0.00020 0.00398 D4 -3.13050 0.00001 0.00039 -0.00030 0.00009 -3.13042 D5 -3.12571 -0.00005 -0.00040 -0.00259 -0.00299 -3.12870 D6 1.07495 -0.00006 -0.00036 -0.00248 -0.00285 1.07211 D7 -1.04156 -0.00006 -0.00030 -0.00265 -0.00295 -1.04450 D8 0.13986 0.00001 -0.00048 0.00105 0.00056 0.14042 D9 -3.05603 -0.00000 -0.00079 0.00122 0.00042 -3.05561 D10 2.50031 0.00001 -0.00187 0.00042 -0.00144 2.49887 D11 -0.69557 -0.00000 -0.00218 0.00060 -0.00158 -0.69715 D12 1.19290 0.00003 -0.00521 -0.00092 -0.00613 1.18677 D13 -2.92952 0.00000 -0.00574 -0.00129 -0.00703 -2.93655 D14 -0.94369 -0.00000 -0.00582 -0.00123 -0.00705 -0.95074 D15 -1.94575 0.00003 -0.00862 -0.00018 -0.00880 -1.95454 D16 0.21501 0.00000 -0.00915 -0.00054 -0.00969 0.20532 D17 2.20085 0.00000 -0.00923 -0.00049 -0.00972 2.19113 D18 -0.00454 0.00003 -0.00437 0.00115 -0.00323 -0.00776 D19 3.14045 0.00001 -0.00290 0.00067 -0.00223 3.13822 D20 3.13430 0.00003 -0.00119 0.00046 -0.00074 3.13357 D21 -0.00389 0.00001 0.00028 -0.00003 0.00026 -0.00363 D22 3.13788 -0.00001 0.00290 -0.00046 0.00244 3.14031 D23 -0.01050 -0.00002 0.00259 -0.00043 0.00216 -0.00835 D24 -0.00104 -0.00001 -0.00021 0.00022 0.00001 -0.00103 D25 3.13377 -0.00002 -0.00052 0.00025 -0.00027 3.13350 D26 0.02038 -0.00002 0.00034 -0.00013 0.00021 0.02060 D27 -3.14021 -0.00002 0.00034 -0.00035 -0.00001 -3.14022 D28 3.13183 -0.00001 -0.00027 0.00022 -0.00005 3.13178 D29 0.04329 -0.00000 0.00003 0.00005 0.00008 0.04338 D30 -0.04551 0.00002 0.00007 -0.00001 0.00006 -0.04545 D31 3.11494 0.00002 0.00007 0.00021 0.00028 3.11522 D32 0.00706 0.00000 -0.00089 0.00024 -0.00064 0.00642 D33 -3.11769 -0.00002 0.00028 -0.00028 -0.00000 -3.11769 D34 3.12765 0.00001 0.00035 -0.00116 -0.00081 3.12684 D35 -1.00717 0.00000 0.00044 -0.00133 -0.00090 -1.00807 D36 0.99812 0.00001 0.00049 -0.00118 -0.00069 0.99743 D37 -1.04421 0.00001 0.00040 -0.00118 -0.00078 -1.04498 D38 1.10415 0.00000 0.00049 -0.00135 -0.00086 1.10329 D39 3.10944 0.00001 0.00054 -0.00119 -0.00065 3.10879 D40 1.01294 0.00000 0.00036 -0.00117 -0.00081 1.01213 D41 -3.12189 -0.00000 0.00045 -0.00134 -0.00089 -3.12278 D42 -1.11660 -0.00000 0.00050 -0.00118 -0.00068 -1.11729 D43 1.47554 0.00002 0.00654 0.00059 0.00712 1.48266 D44 -1.63849 0.00002 0.00649 -0.00003 0.00646 -1.63203 D45 -0.65151 -0.00000 0.00657 0.00062 0.00719 -0.64432 D46 2.51765 0.00001 0.00653 0.00000 0.00653 2.52418 D47 -2.69009 -0.00002 0.00644 0.00039 0.00683 -2.68326 D48 0.47907 -0.00001 0.00639 -0.00022 0.00617 0.48524 D49 -2.23709 0.00007 0.00761 0.00148 0.00909 -2.22800 D50 0.89323 0.00005 0.00769 0.00153 0.00922 0.90245 D51 1.96074 0.00004 0.00799 0.00184 0.00983 1.97057 D52 -1.19213 0.00002 0.00807 0.00189 0.00996 -1.18217 D53 -0.15487 0.00004 0.00781 0.00164 0.00946 -0.14541 D54 2.97545 0.00002 0.00789 0.00169 0.00958 2.98503 D55 2.25777 0.00001 0.00378 0.00052 0.00430 2.26207 D56 -0.90124 0.00000 0.00378 0.00031 0.00409 -0.89715 D57 -1.97850 0.00001 0.00376 0.00059 0.00435 -1.97415 D58 1.14568 0.00001 0.00376 0.00038 0.00415 1.14982 D59 0.12647 0.00001 0.00345 0.00060 0.00404 0.13051 D60 -3.03254 0.00000 0.00345 0.00039 0.00384 -3.02870 D61 -1.26091 -0.00006 -0.01717 -0.00278 -0.01995 -1.28086 D62 1.87672 -0.00004 -0.01890 -0.00221 -0.02111 1.85561 D63 0.84087 -0.00005 -0.01761 -0.00253 -0.02014 0.82073 D64 -2.30469 -0.00003 -0.01934 -0.00196 -0.02130 -2.32599 D65 2.93389 -0.00007 -0.01682 -0.00269 -0.01950 2.91438 D66 -0.21167 -0.00005 -0.01854 -0.00212 -0.02066 -0.23233 D67 -0.02848 0.00001 -0.00033 0.00001 -0.00032 -0.02881 D68 3.12368 0.00003 -0.00040 -0.00003 -0.00044 3.12324 D69 3.05620 0.00000 -0.00067 0.00019 -0.00048 3.05573 D70 -0.07482 0.00002 -0.00074 0.00015 -0.00059 -0.07541 D71 0.00680 -0.00001 -0.00022 -0.00017 -0.00039 0.00641 D72 -3.13114 -0.00003 0.00137 -0.00070 0.00067 -3.13047 D73 3.12303 -0.00001 -0.00018 0.00039 0.00022 3.12325 D74 -0.01491 -0.00003 0.00142 -0.00013 0.00128 -0.01363 D75 -3.08149 -0.00001 0.00113 -0.00035 0.00078 -3.08071 D76 0.04256 0.00001 -0.00009 0.00020 0.00011 0.04267 D77 0.04964 -0.00002 0.00120 -0.00030 0.00090 0.05055 D78 -3.10950 -0.00000 -0.00001 0.00025 0.00023 -3.10926 Item Value Threshold Converged? Maximum Force 0.000189 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.052017 0.010000 NO RMS Displacement 0.009696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.775847 0.000000 3 N 6.654448 8.569722 0.000000 4 N 2.520934 5.876931 4.165078 0.000000 5 N 6.982446 8.508905 2.305218 4.741647 0.000000 6 N 5.961602 7.839824 4.129326 4.286022 2.385404 7 C 3.592299 1.409567 7.493992 4.594215 7.370818 8 C 2.821891 2.346481 6.869983 3.757781 7.206104 9 C 3.961310 7.174460 2.987765 1.497579 3.790760 10 C 8.183134 9.178088 4.733076 6.378315 2.430734 11 C 4.043362 4.929561 3.740229 2.526011 4.419259 12 C 6.888784 8.365170 3.533235 4.939036 1.336497 13 C 6.074495 8.075330 1.377464 3.668522 1.341423 14 C 1.748390 3.713849 5.831121 2.294276 6.235940 15 C 2.571447 4.676607 4.460441 1.401675 5.009231 16 C 4.830047 7.404174 2.454841 2.499075 2.398557 17 C 1.692475 6.017932 5.379763 1.328340 5.806533 18 C 4.855344 7.337313 3.669632 3.038723 2.702239 19 H 5.436782 0.969659 9.103380 6.531691 8.821459 20 H 7.625238 9.240788 1.014945 5.154957 2.375087 21 H 6.632050 8.982312 1.011464 4.128624 3.154960 22 H 3.294766 2.092227 7.962314 4.712396 7.689897 23 H 4.007977 2.093494 6.852707 4.441384 6.520445 24 H 2.917961 2.551144 7.757241 4.388399 8.211400 25 H 3.701224 2.547056 6.638058 4.109032 7.152902 26 H 4.167537 7.944746 3.667652 2.077559 4.443568 27 H 4.504605 7.419369 2.569179 2.084668 4.018806 28 H 8.120490 8.687825 5.462803 6.581090 3.203361 29 H 8.720001 10.038661 5.348684 6.942229 3.104858 30 H 8.877671 9.625885 4.668223 6.938100 2.520240 31 H 4.583986 5.185063 3.436919 2.938975 3.600569 32 H 4.657584 5.906266 3.092273 2.784984 4.321156 33 H 4.397720 4.269915 4.627411 3.408722 5.292942 34 H 2.471397 7.025235 5.707377 2.120319 6.106551 35 H 4.215861 7.111092 4.594457 2.872910 3.793310 6 7 8 9 10 6 N 0.000000 7 C 6.559964 0.000000 8 C 6.673237 1.539419 0.000000 9 C 3.780959 5.901800 5.122647 0.000000 10 C 2.431151 8.084588 8.358451 5.709300 0.000000 11 C 4.783177 3.965309 3.223235 3.015156 6.123430 12 C 1.350077 7.180837 7.249474 4.209885 1.500364 13 C 2.754155 6.896409 6.480637 2.567253 3.665780 14 C 5.637208 2.544089 1.500014 3.723903 7.550314 15 C 4.744369 3.493473 2.594051 2.560357 6.572236 16 C 2.409983 6.115865 5.669479 1.506550 4.205095 17 C 4.916845 4.716996 3.919036 2.468963 7.209942 18 C 1.329008 5.992578 5.856183 2.538002 3.636739 19 H 8.033388 1.954797 3.212348 7.791943 9.242549 20 H 4.576319 8.224776 7.673449 3.993182 4.653704 21 H 4.727006 7.886586 7.099886 2.826628 5.565897 22 H 6.549034 1.102561 2.174688 6.073948 8.241285 23 H 5.766308 1.101817 2.174350 5.571758 7.107097 24 H 7.614208 2.150577 1.095318 5.817013 9.396843 25 H 6.971972 2.151044 1.094621 5.307093 8.443036 26 H 4.210859 6.639006 5.828364 1.094511 6.252614 27 H 4.564737 6.257702 5.308626 1.091934 6.203811 28 H 2.676577 7.656314 8.123412 6.146928 1.094694 29 H 2.767810 8.892463 9.165875 6.189075 1.096448 30 H 3.342715 8.611458 8.835566 6.184560 1.090705 31 H 3.981331 4.178009 3.818255 3.174364 5.113353 32 H 5.120391 5.000822 4.096415 2.838178 6.342312 33 H 5.680458 3.564809 2.820715 4.071618 6.858941 34 H 5.094602 5.713459 4.966944 2.727080 7.461345 35 H 2.052699 5.717686 5.614817 2.759344 4.482678 11 12 13 14 15 11 C 0.000000 12 C 4.895490 0.000000 13 C 3.594804 2.300144 0.000000 14 C 2.569995 6.300060 5.380861 0.000000 15 C 1.497211 5.243245 4.071665 1.371723 0.000000 16 C 3.258990 2.704943 1.415141 4.408409 3.202199 17 C 3.691648 5.809002 4.793650 2.455383 2.294189 18 C 3.998978 2.269800 2.373368 4.650405 3.713401 19 H 5.580019 8.563292 8.519185 4.465799 5.373862 20 H 4.482177 3.708246 2.000869 6.723515 5.360233 21 H 4.086188 4.302245 2.062500 5.966625 4.612459 22 H 4.632718 7.347306 7.229832 2.801264 3.871584 23 H 3.525032 6.291531 6.188832 2.786857 3.330076 24 H 4.162247 8.257370 7.416094 2.144270 3.394158 25 H 2.907022 7.356709 6.429277 2.132583 2.778537 26 H 4.057983 4.770611 3.266748 4.355837 3.389257 27 H 2.869392 4.729830 2.689389 4.024546 2.778326 28 H 6.218136 2.141066 4.338285 7.456750 6.628587 29 H 6.995854 2.136245 4.263368 8.268839 7.306237 30 H 6.374160 2.145226 3.858928 8.090850 7.036494 31 H 1.095029 3.980584 3.040874 3.204709 2.150450 32 H 1.094401 5.063173 3.331134 3.352721 2.162121 33 H 1.091294 5.750011 4.582108 2.709032 2.131618 34 H 4.629277 6.061087 5.093536 3.525211 3.315470 35 H 4.349799 3.247546 3.380643 4.360853 3.686170 16 17 18 19 20 16 C 0.000000 17 C 3.476051 0.000000 18 C 1.396226 3.658536 0.000000 19 H 7.875537 6.658644 7.669749 0.000000 20 H 3.308977 6.379480 4.371348 9.731360 0.000000 21 H 2.741265 5.255713 4.065365 9.587642 1.689490 22 H 6.292290 4.557683 5.976736 2.362503 8.741141 23 H 5.535277 4.791192 5.354180 2.354772 7.511963 24 H 6.531651 4.293657 6.726989 3.454784 8.594464 25 H 5.826132 4.545885 6.198476 3.445926 7.366714 26 H 2.181667 2.498413 2.942657 8.568735 4.637223 27 H 2.162524 3.162510 3.437963 8.106369 3.567289 28 H 4.686150 7.344873 3.932815 8.649234 5.456386 29 H 4.700514 7.658297 4.005084 10.091029 5.266756 30 H 4.704416 7.893031 4.410993 9.704057 4.363684 31 H 2.887797 4.123291 3.440834 5.677244 4.069354 32 H 3.234263 4.040532 4.287604 6.599542 3.830596 33 H 4.334466 4.419542 4.990306 4.956239 5.264278 34 H 3.731499 1.081520 3.824977 7.634280 6.704299 35 H 2.160491 3.089998 1.091770 7.436518 5.373766 21 22 23 24 25 21 H 0.000000 22 H 8.321062 0.000000 23 H 7.358596 1.777660 0.000000 24 H 7.893104 2.503159 3.065203 0.000000 25 H 6.893555 3.065675 2.509196 1.752893 0.000000 26 H 3.293594 6.677196 6.400763 6.399306 6.123429 27 H 2.208150 6.585935 5.951745 5.978636 5.290103 28 H 6.331031 7.775493 6.644142 9.164334 8.248609 29 H 6.076169 8.950446 7.951906 10.172364 9.327843 30 H 5.557886 8.885014 7.601367 9.900441 8.791801 31 H 4.022783 4.792762 3.472280 4.855996 3.587429 32 H 3.294262 5.668235 4.610486 4.921745 3.679981 33 H 4.994527 4.428477 3.202777 3.740648 2.186848 34 H 5.469189 5.443460 5.783399 5.263945 5.618632 35 H 4.858973 5.517659 5.218822 6.380032 6.137298 26 27 28 29 30 26 H 0.000000 27 H 1.761959 0.000000 28 H 6.748525 6.708756 0.000000 29 H 6.568281 6.756378 1.758632 0.000000 30 H 6.795112 6.511715 1.791531 1.782311 0.000000 31 H 4.255108 3.217848 5.164333 6.031452 5.355109 32 H 3.850485 2.311730 6.608701 7.184561 6.479968 33 H 5.084961 3.854439 6.846546 7.795574 7.046268 34 H 2.300277 3.498358 7.674338 7.767330 8.196084 35 H 2.929476 3.810737 4.628180 4.742847 5.354953 31 32 33 34 35 31 H 0.000000 32 H 1.765961 0.000000 33 H 1.769997 1.766740 0.000000 34 H 4.987728 4.851983 5.432029 0.000000 35 H 3.956279 4.763859 5.293413 3.139995 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.803593 -1.402610 -1.151654 2 8 0 4.594887 2.722897 0.454637 3 7 0 -2.976241 -0.933525 2.112569 4 7 0 0.538705 -1.499910 -0.048965 5 7 0 -3.652427 0.631993 0.561455 6 7 0 -2.715470 0.801001 -1.625712 7 6 0 3.565902 1.955054 -0.127160 8 6 0 3.553050 0.630101 0.656514 9 6 0 -0.869267 -1.921374 0.238654 10 6 0 -4.466564 2.348367 -0.955025 11 6 0 0.568738 0.218139 1.802558 12 6 0 -3.555904 1.196712 -0.646022 13 6 0 -2.842639 -0.397568 0.850703 14 6 0 2.497805 -0.331267 0.195783 15 6 0 1.223459 -0.510911 0.670539 16 6 0 -1.872251 -0.842783 -0.078142 17 6 0 1.245046 -2.051087 -1.029665 18 6 0 -1.897567 -0.200122 -1.317413 19 1 0 4.642911 3.580986 0.005620 20 1 0 -3.770949 -0.553064 2.616359 21 1 0 -2.878912 -1.933844 2.226365 22 1 0 3.749680 1.753098 -1.195373 23 1 0 2.581641 2.443730 -0.046988 24 1 0 4.546240 0.175155 0.577025 25 1 0 3.402972 0.858819 1.716400 26 1 0 -1.025114 -2.835846 -0.342212 27 1 0 -0.894310 -2.197455 1.294813 28 1 0 -3.890231 3.190328 -1.351630 29 1 0 -5.179255 2.057353 -1.735781 30 1 0 -5.016732 2.656302 -0.065009 31 1 0 -0.172569 0.935282 1.434781 32 1 0 0.056482 -0.462074 2.490030 33 1 0 1.318989 0.768270 2.372997 34 1 0 0.855116 -2.832750 -1.667352 35 1 0 -1.203357 -0.502181 -2.104048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5883147 0.2035096 0.1846897 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1441.9235133098 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70579866 A.U. after 11 cycles Convg = 0.3050D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000219906 RMS 0.000039243 Step number 47 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 6.25D-02 DXMaxT set to 8.84D-02 Eigenvalues --- 0.00000 0.00046 0.00167 0.00250 0.00338 Eigenvalues --- 0.00650 0.01078 0.01149 0.01378 0.01429 Eigenvalues --- 0.01586 0.01788 0.01845 0.01999 0.02100 Eigenvalues --- 0.02168 0.02325 0.02411 0.02876 0.03545 Eigenvalues --- 0.03829 0.04193 0.04713 0.05405 0.05703 Eigenvalues --- 0.06016 0.06131 0.06544 0.07269 0.07323 Eigenvalues --- 0.07517 0.07731 0.09169 0.10061 0.10321 Eigenvalues --- 0.12335 0.13375 0.13843 0.14611 0.15660 Eigenvalues --- 0.15871 0.15933 0.16012 0.16031 0.16113 Eigenvalues --- 0.16253 0.16298 0.16474 0.17597 0.18522 Eigenvalues --- 0.19140 0.21997 0.22562 0.23067 0.24032 Eigenvalues --- 0.24222 0.24761 0.25069 0.25161 0.25774 Eigenvalues --- 0.26121 0.27346 0.28616 0.28879 0.30678 Eigenvalues --- 0.32487 0.33466 0.34130 0.34297 0.34433 Eigenvalues --- 0.34501 0.34525 0.34559 0.34615 0.34698 Eigenvalues --- 0.34711 0.34747 0.34775 0.35095 0.35198 Eigenvalues --- 0.35616 0.36031 0.39263 0.41006 0.41767 Eigenvalues --- 0.43175 0.44059 0.44670 0.47870 0.50549 Eigenvalues --- 0.50956 0.51336 0.52478 0.53080 0.55766 Eigenvalues --- 0.58347 0.61238 0.62687 0.679461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.111 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.22644 -0.02076 0.72720 -0.24716 -0.00515 DIIS coeff's: -0.10552 -0.56708 -0.00796 Cosine: 0.700 > 0.500 Length: 1.954 GDIIS step was calculated using 8 of the last 10 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.01364051 RMS(Int)= 0.00012868 Iteration 2 RMS(Cart)= 0.00014333 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30398 0.00004 -0.00045 -0.00031 -0.00076 3.30322 R2 3.19831 0.00002 -0.00006 -0.00010 -0.00017 3.19815 R3 2.66369 0.00008 0.00004 0.00021 0.00025 2.66394 R4 1.83239 -0.00001 0.00001 -0.00002 -0.00002 1.83237 R5 2.60303 0.00003 0.00031 -0.00000 0.00031 2.60334 R6 1.91797 -0.00002 0.00009 -0.00002 0.00007 1.91804 R7 1.91139 -0.00001 0.00007 -0.00001 0.00006 1.91145 R8 2.83001 -0.00001 0.00059 0.00016 0.00074 2.83076 R9 2.64878 0.00008 -0.00023 0.00001 -0.00022 2.64856 R10 2.51020 -0.00012 0.00024 -0.00007 0.00017 2.51037 R11 2.52561 -0.00000 0.00018 -0.00004 0.00014 2.52575 R12 2.53492 -0.00003 -0.00010 -0.00000 -0.00010 2.53482 R13 2.55128 0.00008 -0.00012 0.00011 -0.00000 2.55127 R14 2.51146 -0.00005 0.00005 -0.00006 -0.00001 2.51145 R15 2.90908 0.00000 0.00007 -0.00016 -0.00009 2.90899 R16 2.08354 0.00000 -0.00006 0.00001 -0.00005 2.08349 R17 2.08213 0.00001 0.00000 -0.00001 -0.00001 2.08212 R18 2.83462 0.00001 0.00010 -0.00001 0.00009 2.83471 R19 2.06985 0.00001 -0.00006 0.00003 -0.00002 2.06983 R20 2.06853 -0.00006 0.00008 -0.00015 -0.00007 2.06846 R21 2.84697 -0.00003 -0.00040 0.00009 -0.00031 2.84666 R22 2.06833 -0.00002 -0.00008 -0.00007 -0.00016 2.06817 R23 2.06346 0.00000 -0.00008 0.00003 -0.00006 2.06340 R24 2.83528 -0.00001 0.00000 0.00001 0.00002 2.83530 R25 2.06867 -0.00001 -0.00006 -0.00000 -0.00006 2.06861 R26 2.07199 0.00001 0.00006 0.00002 0.00007 2.07206 R27 2.06113 0.00000 0.00000 0.00001 0.00001 2.06114 R28 2.82932 0.00009 0.00006 0.00025 0.00031 2.82963 R29 2.06931 -0.00006 0.00022 -0.00014 0.00008 2.06939 R30 2.06812 -0.00001 -0.00028 -0.00006 -0.00034 2.06778 R31 2.06225 -0.00005 0.00013 -0.00002 0.00010 2.06235 R32 2.67423 -0.00008 0.00005 -0.00016 -0.00011 2.67412 R33 2.59218 0.00022 0.00014 0.00032 0.00046 2.59264 R34 2.63848 0.00003 -0.00003 0.00004 0.00001 2.63849 R35 2.04378 0.00002 -0.00004 0.00007 0.00004 2.04381 R36 2.06315 0.00004 0.00003 0.00012 0.00015 2.06330 A1 1.58897 -0.00001 0.00004 0.00001 0.00005 1.58902 A2 1.90401 0.00001 0.00002 -0.00008 -0.00006 1.90395 A3 1.96579 0.00002 -0.00033 -0.00006 -0.00042 1.96537 A4 2.06978 -0.00003 -0.00021 0.00005 -0.00019 2.06959 A5 1.97168 0.00002 -0.00043 0.00026 -0.00021 1.97146 A6 2.16431 -0.00003 0.00059 0.00019 0.00077 2.16508 A7 2.12345 0.00004 -0.00050 -0.00022 -0.00074 2.12271 A8 1.99542 -0.00001 -0.00006 0.00003 -0.00003 1.99539 A9 2.06635 -0.00002 -0.00000 -0.00002 -0.00003 2.06632 A10 2.02146 -0.00002 0.00001 -0.00013 -0.00012 2.02133 A11 1.83882 0.00001 0.00010 -0.00018 -0.00008 1.83873 A12 1.95842 -0.00000 0.00001 0.00001 0.00002 1.95844 A13 1.96111 0.00001 -0.00014 0.00005 -0.00009 1.96102 A14 1.91447 0.00001 -0.00016 0.00016 -0.00000 1.91447 A15 1.91477 -0.00001 0.00009 0.00016 0.00024 1.91501 A16 1.87615 -0.00000 0.00010 -0.00017 -0.00007 1.87608 A17 1.98355 0.00000 -0.00022 0.00019 -0.00003 1.98352 A18 1.88912 0.00002 0.00002 0.00005 0.00007 1.88919 A19 1.89044 -0.00003 -0.00006 -0.00002 -0.00008 1.89036 A20 1.92773 -0.00001 0.00009 -0.00000 0.00009 1.92781 A21 1.91226 0.00002 0.00002 -0.00015 -0.00014 1.91213 A22 1.85602 0.00000 0.00019 -0.00009 0.00010 1.85612 A23 1.96497 -0.00009 0.00041 -0.00011 0.00030 1.96526 A24 1.84116 0.00008 -0.00038 -0.00001 -0.00039 1.84077 A25 1.85301 0.00000 -0.00022 0.00003 -0.00019 1.85282 A26 1.97336 -0.00003 -0.00083 -0.00012 -0.00095 1.97241 A27 1.94888 0.00008 0.00093 0.00026 0.00118 1.95006 A28 1.87424 -0.00004 0.00005 -0.00005 -0.00000 1.87424 A29 1.92350 0.00002 0.00005 0.00017 0.00023 1.92372 A30 1.91500 -0.00002 -0.00011 -0.00011 -0.00022 1.91478 A31 1.93351 0.00001 0.00002 0.00000 0.00002 1.93353 A32 1.86332 0.00000 0.00003 0.00000 0.00003 1.86335 A33 1.92203 -0.00001 0.00034 0.00001 0.00035 1.92238 A34 1.90511 0.00000 -0.00034 -0.00008 -0.00042 1.90469 A35 1.94013 0.00014 -0.00074 0.00022 -0.00052 1.93962 A36 1.95733 0.00001 0.00117 0.00022 0.00139 1.95872 A37 1.91777 -0.00007 -0.00015 -0.00007 -0.00022 1.91755 A38 1.87670 -0.00007 -0.00063 -0.00008 -0.00071 1.87600 A39 1.88686 -0.00003 -0.00010 -0.00022 -0.00032 1.88654 A40 1.88258 0.00002 0.00044 -0.00010 0.00034 1.88292 A41 2.18550 0.00001 0.00000 0.00008 0.00008 2.18558 A42 2.05620 -0.00001 -0.00010 -0.00004 -0.00014 2.05606 A43 2.04134 -0.00000 0.00009 -0.00003 0.00006 2.04140 A44 2.02374 0.00005 -0.00017 0.00008 -0.00009 2.02365 A45 2.14764 -0.00007 0.00019 -0.00010 0.00009 2.14773 A46 2.11051 0.00002 -0.00004 0.00002 -0.00002 2.11049 A47 2.10180 -0.00005 0.00018 -0.00006 0.00012 2.10191 A48 1.92726 -0.00004 0.00009 0.00008 0.00018 1.92744 A49 2.25387 0.00009 -0.00027 -0.00003 -0.00031 2.25356 A50 2.11538 0.00001 0.00086 0.00014 0.00099 2.11637 A51 1.94829 -0.00003 -0.00003 -0.00019 -0.00022 1.94807 A52 2.21951 0.00002 -0.00083 0.00005 -0.00079 2.21872 A53 2.14568 0.00005 0.00093 0.00020 0.00113 2.14681 A54 2.12733 -0.00008 -0.00095 -0.00024 -0.00119 2.12614 A55 2.01013 0.00003 0.00003 0.00003 0.00005 2.01018 A56 1.96481 0.00009 -0.00004 0.00006 0.00002 1.96483 A57 2.17297 -0.00005 0.00012 -0.00010 0.00002 2.17299 A58 2.14538 -0.00004 -0.00008 0.00004 -0.00005 2.14534 A59 2.16976 -0.00002 -0.00003 0.00007 0.00004 2.16980 A60 2.01816 0.00001 0.00016 0.00005 0.00020 2.01836 A61 2.09514 0.00000 -0.00013 -0.00011 -0.00025 2.09489 D1 -3.12528 0.00002 0.00032 -0.00003 0.00029 -3.12499 D2 -0.00595 -0.00001 -0.00001 -0.00018 -0.00019 -0.00613 D3 0.00398 0.00001 -0.00001 0.00003 0.00002 0.00401 D4 -3.13042 0.00001 0.00051 0.00024 0.00074 -3.12967 D5 -3.12870 -0.00004 -0.00078 0.00018 -0.00060 -3.12930 D6 1.07211 -0.00006 -0.00066 0.00010 -0.00055 1.07155 D7 -1.04450 -0.00006 -0.00069 0.00028 -0.00040 -1.04491 D8 0.14042 -0.00000 0.00002 -0.00014 -0.00013 0.14029 D9 -3.05561 -0.00001 -0.00030 -0.00019 -0.00050 -3.05611 D10 2.49887 0.00002 -0.00147 0.00027 -0.00119 2.49768 D11 -0.69715 0.00001 -0.00179 0.00021 -0.00156 -0.69872 D12 1.18677 0.00003 -0.00790 -0.00161 -0.00951 1.17726 D13 -2.93655 -0.00001 -0.00894 -0.00183 -0.01077 -2.94732 D14 -0.95074 -0.00002 -0.00915 -0.00188 -0.01103 -0.96177 D15 -1.95454 0.00005 -0.01222 -0.00066 -0.01288 -1.96743 D16 0.20532 0.00001 -0.01326 -0.00089 -0.01415 0.19117 D17 2.19113 0.00000 -0.01347 -0.00094 -0.01441 2.17672 D18 -0.00776 0.00003 -0.00615 0.00077 -0.00539 -0.01316 D19 3.13822 0.00002 -0.00405 0.00062 -0.00344 3.13477 D20 3.13357 0.00001 -0.00212 -0.00011 -0.00224 3.13133 D21 -0.00363 0.00000 -0.00002 -0.00027 -0.00029 -0.00392 D22 3.14031 -0.00002 0.00396 -0.00073 0.00322 -3.13966 D23 -0.00835 -0.00003 0.00346 -0.00094 0.00251 -0.00583 D24 -0.00103 -0.00001 0.00002 0.00013 0.00014 -0.00088 D25 3.13350 -0.00001 -0.00048 -0.00008 -0.00056 3.13294 D26 0.02060 -0.00002 0.00032 -0.00053 -0.00021 0.02038 D27 -3.14022 -0.00003 0.00002 -0.00047 -0.00045 -3.14068 D28 3.13178 -0.00002 -0.00036 0.00001 -0.00035 3.13144 D29 0.04338 -0.00000 -0.00006 0.00007 0.00001 0.04339 D30 -0.04545 0.00001 0.00014 0.00038 0.00052 -0.04493 D31 3.11522 0.00002 0.00044 0.00033 0.00076 3.11598 D32 0.00642 0.00002 -0.00089 0.00024 -0.00065 0.00577 D33 -3.11769 -0.00003 0.00011 -0.00011 -0.00001 -3.11769 D34 3.12684 0.00000 -0.00058 0.00118 0.00061 3.12745 D35 -1.00807 0.00001 -0.00060 0.00135 0.00075 -1.00732 D36 0.99743 0.00001 -0.00041 0.00127 0.00086 0.99829 D37 -1.04498 0.00001 -0.00059 0.00117 0.00058 -1.04440 D38 1.10329 0.00001 -0.00062 0.00134 0.00072 1.10401 D39 3.10879 0.00001 -0.00042 0.00125 0.00083 3.10962 D40 1.01213 0.00000 -0.00052 0.00115 0.00063 1.01276 D41 -3.12278 0.00000 -0.00054 0.00132 0.00077 -3.12201 D42 -1.11729 0.00000 -0.00035 0.00123 0.00088 -1.11640 D43 1.48266 -0.00000 0.00968 -0.00276 0.00692 1.48958 D44 -1.63203 0.00003 0.01007 -0.00258 0.00749 -1.62454 D45 -0.64432 -0.00002 0.00975 -0.00296 0.00679 -0.63752 D46 2.52418 0.00001 0.01014 -0.00278 0.00736 2.53153 D47 -2.68326 -0.00003 0.00946 -0.00276 0.00670 -2.67655 D48 0.48524 -0.00000 0.00985 -0.00258 0.00727 0.49251 D49 -2.22800 0.00005 0.01086 0.00184 0.01269 -2.21531 D50 0.90245 0.00003 0.01094 0.00104 0.01198 0.91443 D51 1.97057 0.00003 0.01165 0.00202 0.01367 1.98424 D52 -1.18217 0.00001 0.01173 0.00122 0.01296 -1.16922 D53 -0.14541 0.00004 0.01150 0.00198 0.01348 -0.13193 D54 2.98503 0.00002 0.01158 0.00119 0.01277 2.99780 D55 2.26207 0.00001 0.00608 0.00121 0.00729 2.26935 D56 -0.89715 0.00000 0.00580 0.00126 0.00707 -0.89008 D57 -1.97415 0.00001 0.00608 0.00125 0.00733 -1.96682 D58 1.14982 0.00000 0.00581 0.00130 0.00711 1.15693 D59 0.13051 0.00000 0.00560 0.00108 0.00668 0.13719 D60 -3.02870 -0.00000 0.00533 0.00113 0.00646 -3.02224 D61 -1.28086 -0.00005 -0.02468 -0.00381 -0.02849 -1.30935 D62 1.85561 -0.00004 -0.02714 -0.00363 -0.03076 1.82485 D63 0.82073 -0.00003 -0.02520 -0.00360 -0.02880 0.79192 D64 -2.32599 -0.00002 -0.02766 -0.00341 -0.03107 -2.35706 D65 2.91438 -0.00005 -0.02399 -0.00363 -0.02762 2.88677 D66 -0.23233 -0.00004 -0.02644 -0.00345 -0.02989 -0.26222 D67 -0.02881 0.00002 -0.00019 -0.00023 -0.00042 -0.02922 D68 3.12324 0.00004 -0.00026 0.00052 0.00026 3.12350 D69 3.05573 0.00001 -0.00052 -0.00028 -0.00081 3.05492 D70 -0.07541 0.00003 -0.00060 0.00047 -0.00013 -0.07554 D71 0.00641 0.00000 0.00002 0.00028 0.00029 0.00670 D72 -3.13047 -0.00000 0.00228 0.00011 0.00238 -3.12809 D73 3.12325 -0.00002 -0.00034 0.00011 -0.00023 3.12302 D74 -0.01363 -0.00003 0.00193 -0.00006 0.00186 -0.01177 D75 -3.08071 -0.00002 0.00103 0.00010 0.00113 -3.07958 D76 0.04267 0.00003 -0.00001 0.00047 0.00046 0.04313 D77 0.05055 -0.00004 0.00111 -0.00064 0.00047 0.05102 D78 -3.10926 0.00001 0.00008 -0.00027 -0.00019 -3.10945 Item Value Threshold Converged? Maximum Force 0.000220 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.081029 0.010000 NO RMS Displacement 0.013643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778133 0.000000 3 N 6.646800 8.549033 0.000000 4 N 2.520941 5.875888 4.158907 0.000000 5 N 6.983227 8.493228 2.305249 4.738296 0.000000 6 N 5.975069 7.841655 4.129588 4.288509 2.385515 7 C 3.596162 1.409696 7.474865 4.592493 7.356626 8 C 2.821667 2.346468 6.852004 3.757690 7.194038 9 C 3.961444 7.174097 2.989206 1.497973 3.790984 10 C 8.190801 9.167667 4.733062 6.377342 2.430700 11 C 4.043277 4.923510 3.719549 2.526762 4.395788 12 C 6.895694 8.356612 3.533363 4.938194 1.336571 13 C 6.073428 8.061897 1.377629 3.664931 1.341370 14 C 1.747988 3.713914 5.817043 2.294212 6.227784 15 C 2.571441 4.674758 4.445884 1.401559 4.997629 16 C 4.834834 7.401454 2.454999 2.499513 2.398447 17 C 1.692386 6.018553 5.377140 1.328430 5.810023 18 C 4.869326 7.342774 3.669820 3.043021 2.702206 19 H 5.440268 0.969650 9.082670 6.530115 8.805237 20 H 7.616700 9.215099 1.014985 5.148332 2.374710 21 H 6.626168 8.965655 1.011494 4.124764 3.154696 22 H 3.300364 2.092333 7.945310 4.709837 7.677445 23 H 4.013565 2.093542 6.832904 4.439411 6.504995 24 H 2.915800 2.550783 7.740529 4.389125 8.200558 25 H 3.699582 2.547306 6.617284 4.109270 7.138518 26 H 4.165891 7.943007 3.677068 2.077541 4.446173 27 H 4.501442 7.422963 2.570610 2.084842 4.020687 28 H 8.127998 8.681498 5.465550 6.580439 3.205580 29 H 8.735372 10.036502 5.345372 6.944535 3.102069 30 H 8.878923 9.603458 4.668535 6.933910 2.520576 31 H 4.578818 5.150517 3.455166 2.950869 3.601610 32 H 4.662279 5.912041 3.036515 2.778212 4.260611 33 H 4.398182 4.277899 4.598940 3.406726 5.275692 34 H 2.471345 7.026368 5.709989 2.120390 6.115698 35 H 4.237735 7.126312 4.594578 2.881146 3.793368 6 7 8 9 10 6 N 0.000000 7 C 6.562188 0.000000 8 C 6.676801 1.539371 0.000000 9 C 3.780206 5.900568 5.123381 0.000000 10 C 2.431202 8.075895 8.351938 5.708985 0.000000 11 C 4.770014 3.956744 3.222302 3.017595 6.101367 12 C 1.350075 7.173359 7.244033 4.209557 1.500374 13 C 2.754258 6.883799 6.469675 2.567842 3.665712 14 C 5.642215 2.544065 1.500062 3.724550 7.547437 15 C 4.742863 3.490242 2.594123 2.561128 6.564063 16 C 2.410011 6.113034 5.668305 1.506386 4.205009 17 C 4.928156 4.718008 3.918834 2.468885 7.217769 18 C 1.329005 5.998046 5.863010 2.537024 3.636725 19 H 8.034642 1.954865 3.212307 7.790888 9.231292 20 H 4.576219 8.201653 7.651812 3.994590 4.653183 21 H 4.727265 7.871363 7.085486 2.829151 5.565525 22 H 6.551507 1.102534 2.174624 6.071551 8.234048 23 H 5.767808 1.101813 2.174483 5.570114 7.097261 24 H 7.618525 2.150575 1.095306 5.818527 9.391221 25 H 6.974312 2.150915 1.094582 5.308425 8.434394 26 H 4.205514 6.635973 5.828701 1.094428 6.251019 27 H 4.565987 6.260025 5.311868 1.091903 6.205868 28 H 2.674294 7.650739 8.120382 6.146872 1.094660 29 H 2.770621 8.892114 9.166058 6.188534 1.096487 30 H 3.342489 8.592045 8.819444 6.184287 1.090708 31 H 3.978170 4.142794 3.797306 3.201340 5.101726 32 H 5.074675 5.000384 4.109404 2.821624 6.285475 33 H 5.682427 3.572060 2.825684 4.069170 6.850994 34 H 5.109481 5.715197 4.966752 2.726520 7.474822 35 H 2.052890 5.732854 5.630742 2.757640 4.482923 11 12 13 14 15 11 C 0.000000 12 C 4.875289 0.000000 13 C 3.575378 2.300144 0.000000 14 C 2.569854 6.297630 5.372821 0.000000 15 C 1.497374 5.235727 4.060879 1.371966 0.000000 16 C 3.249818 2.704839 1.415084 4.408475 3.198926 17 C 3.692197 5.816343 4.795498 2.455089 2.294142 18 C 3.991788 2.269707 2.373364 4.658109 3.715309 19 H 5.571529 8.554057 8.505435 4.465838 5.371069 20 H 4.457885 3.707965 2.000772 6.707190 5.343816 21 H 4.072230 4.302161 2.062562 5.955561 4.601557 22 H 4.622928 7.340913 7.218543 2.800953 3.867363 23 H 3.512106 6.282923 6.175246 2.787305 3.325601 24 H 4.164392 8.252929 7.406409 2.144364 3.395717 25 H 2.908942 7.349497 6.416436 2.132497 2.779638 26 H 4.061725 4.769180 3.271174 4.355859 3.390196 27 H 2.882449 4.731607 2.690847 4.026429 2.783077 28 H 6.200768 2.141211 4.340089 7.456103 6.623008 29 H 6.975927 2.136126 4.261101 8.271935 7.301865 30 H 6.345755 2.145253 3.859085 8.080472 7.022518 31 H 1.095073 3.975338 3.053935 3.193914 2.150260 32 H 1.094220 5.007702 3.274357 3.360783 2.163101 33 H 1.091348 5.742199 4.564415 2.711330 2.131641 34 H 4.629996 6.073517 5.100185 3.524920 3.315417 35 H 4.349657 3.247636 3.380616 4.376760 3.694818 16 17 18 19 20 16 C 0.000000 17 C 3.481517 0.000000 18 C 1.396231 3.670455 0.000000 19 H 7.872304 6.659672 7.674574 0.000000 20 H 3.308938 6.376893 4.371254 9.705530 0.000000 21 H 2.741718 5.254534 4.065706 9.570991 1.689428 22 H 6.289410 4.558854 5.981865 2.362379 8.720878 23 H 5.531742 4.793329 5.359035 2.354900 7.487993 24 H 6.531423 4.293011 6.734449 3.454350 8.574084 25 H 5.824270 4.545091 6.204472 3.446203 7.341402 26 H 2.180799 2.496281 2.935774 8.565644 4.647044 27 H 2.163192 3.157952 3.438576 8.109692 3.568786 28 H 4.686543 7.351339 3.931593 8.641810 5.459156 29 H 4.700120 7.671761 4.006708 10.088733 5.261988 30 H 4.704214 7.897162 4.410715 9.680331 4.363825 31 H 2.905195 4.129981 3.447624 5.638468 4.081871 32 H 3.193231 4.037808 4.250059 6.600008 3.772733 33 H 4.329332 4.418115 4.994765 4.964948 5.231532 34 H 3.739523 1.081539 3.838816 7.636124 6.707837 35 H 2.160410 3.106924 1.091851 7.451046 5.373686 21 22 23 24 25 21 H 0.000000 22 H 8.307953 0.000000 23 H 7.342646 1.777587 0.000000 24 H 7.880065 2.503427 3.065308 0.000000 25 H 6.876243 3.065548 2.508928 1.752918 0.000000 26 H 3.306578 6.672214 6.396899 6.400936 6.125189 27 H 2.206758 6.586485 5.954448 5.981756 5.294729 28 H 6.332989 7.769360 6.638297 9.161426 8.245332 29 H 6.072274 8.952863 7.950086 10.173935 9.324505 30 H 5.558328 8.867900 7.580470 9.885315 8.772868 31 H 4.047458 4.757210 3.431163 4.838487 3.570245 32 H 3.251505 5.664568 4.600033 4.941963 3.698788 33 H 4.967960 4.434898 3.210774 3.744529 2.191428 34 H 5.472605 5.445669 5.786587 5.262992 5.617624 35 H 4.859327 5.532225 5.233382 6.396372 6.152241 26 27 28 29 30 26 H 0.000000 27 H 1.761866 0.000000 28 H 6.744390 6.713607 0.000000 29 H 6.566356 6.755525 1.758658 0.000000 30 H 6.796165 6.513976 1.791724 1.782079 0.000000 31 H 4.279455 3.260457 5.150845 6.023061 5.339465 32 H 3.841199 2.310143 6.559552 7.127484 6.417577 33 H 5.083154 3.854771 6.847747 7.789550 7.028443 34 H 2.296504 3.490851 7.684780 7.786764 8.207296 35 H 2.917772 3.810464 4.626312 4.745868 5.354779 31 32 33 34 35 31 H 0.000000 32 H 1.765392 0.000000 33 H 1.769868 1.766855 0.000000 34 H 4.998237 4.846828 5.429962 0.000000 35 H 3.963606 4.737883 5.306046 3.156369 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.811090 -1.413653 -1.135671 2 8 0 4.584042 2.734314 0.439628 3 7 0 -2.960498 -0.916800 2.123446 4 7 0 0.540276 -1.501219 -0.044398 5 7 0 -3.644922 0.635775 0.562917 6 7 0 -2.723048 0.783645 -1.632297 7 6 0 3.557566 1.959735 -0.137968 8 6 0 3.548541 0.639607 0.653767 9 6 0 -0.867771 -1.924690 0.241956 10 6 0 -4.467068 2.339728 -0.963163 11 6 0 0.558519 0.239957 1.786585 12 6 0 -3.555898 1.189510 -0.650291 13 6 0 -2.835057 -0.392685 0.855601 14 6 0 2.496973 -0.328183 0.197950 15 6 0 1.219959 -0.503625 0.667786 16 6 0 -1.872165 -0.848001 -0.076058 17 6 0 1.252629 -2.062380 -1.015159 18 6 0 -1.905146 -0.216511 -1.320884 19 1 0 4.629939 3.589575 -0.014951 20 1 0 -3.750804 -0.529749 2.629215 21 1 0 -2.865323 -1.916394 2.245406 22 1 0 3.742410 1.751827 -1.204827 23 1 0 2.571854 2.446030 -0.061281 24 1 0 4.543366 0.187617 0.578110 25 1 0 3.396463 0.874349 1.712010 26 1 0 -1.021737 -2.838738 -0.339923 27 1 0 -0.892952 -2.201929 1.297776 28 1 0 -3.893581 3.174694 -1.378165 29 1 0 -5.190323 2.040291 -1.730967 30 1 0 -5.005568 2.660757 -0.070637 31 1 0 -0.159054 0.973099 1.403469 32 1 0 0.016912 -0.427340 2.463855 33 1 0 1.309083 0.774149 2.371678 34 1 0 0.867189 -2.851848 -1.645954 35 1 0 -1.216810 -0.527038 -2.109494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5877446 0.2038863 0.1847996 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.1882803799 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70580740 A.U. after 11 cycles Convg = 0.3088D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137727 RMS 0.000037828 Step number 48 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 8.84D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00000 0.00034 0.00147 0.00261 0.00354 Eigenvalues --- 0.00674 0.01047 0.01158 0.01387 0.01468 Eigenvalues --- 0.01610 0.01803 0.01888 0.02053 0.02113 Eigenvalues --- 0.02226 0.02341 0.02488 0.02850 0.03545 Eigenvalues --- 0.03938 0.04166 0.04585 0.05383 0.05632 Eigenvalues --- 0.06006 0.06101 0.06490 0.07230 0.07391 Eigenvalues --- 0.07508 0.07732 0.09330 0.10241 0.10395 Eigenvalues --- 0.12341 0.13425 0.13870 0.14909 0.15677 Eigenvalues --- 0.15890 0.15930 0.16017 0.16045 0.16117 Eigenvalues --- 0.16247 0.16311 0.16430 0.17412 0.18646 Eigenvalues --- 0.19628 0.21888 0.22589 0.23088 0.24087 Eigenvalues --- 0.24337 0.24780 0.25094 0.25179 0.25721 Eigenvalues --- 0.26089 0.27342 0.28642 0.29262 0.30477 Eigenvalues --- 0.32464 0.33554 0.34110 0.34295 0.34448 Eigenvalues --- 0.34498 0.34525 0.34564 0.34666 0.34697 Eigenvalues --- 0.34717 0.34743 0.34772 0.35104 0.35167 Eigenvalues --- 0.35650 0.35966 0.39129 0.41026 0.41614 Eigenvalues --- 0.43262 0.44061 0.44529 0.47965 0.50523 Eigenvalues --- 0.50885 0.51339 0.52303 0.52933 0.55708 Eigenvalues --- 0.56938 0.61236 0.62535 0.680531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.97498 0.61287 -2.00706 -0.77731 0.29832 DIIS coeff's: 0.46548 0.00499 0.44028 -0.01255 Cosine: 0.586 > 0.500 Length: 2.351 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01364534 RMS(Int)= 0.00008364 Iteration 2 RMS(Cart)= 0.00011070 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30322 0.00013 0.00029 0.00003 0.00032 3.30354 R2 3.19815 0.00005 -0.00005 0.00004 -0.00000 3.19814 R3 2.66394 0.00001 -0.00002 0.00007 0.00005 2.66399 R4 1.83237 -0.00000 -0.00002 0.00003 0.00001 1.83238 R5 2.60334 0.00003 0.00020 0.00012 0.00032 2.60366 R6 1.91804 -0.00003 0.00006 -0.00003 0.00003 1.91807 R7 1.91145 -0.00001 0.00008 -0.00004 0.00004 1.91148 R8 2.83076 -0.00003 0.00070 0.00010 0.00079 2.83155 R9 2.64856 0.00011 0.00019 -0.00005 0.00015 2.64871 R10 2.51037 -0.00014 -0.00004 -0.00005 -0.00008 2.51028 R11 2.52575 -0.00002 0.00004 0.00000 0.00005 2.52580 R12 2.53482 -0.00001 0.00005 -0.00009 -0.00004 2.53478 R13 2.55127 0.00009 0.00010 -0.00000 0.00010 2.55137 R14 2.51145 -0.00005 -0.00014 0.00000 -0.00014 2.51132 R15 2.90899 0.00001 -0.00008 0.00013 0.00005 2.90904 R16 2.08349 0.00000 -0.00004 0.00001 -0.00003 2.08346 R17 2.08212 0.00001 0.00003 -0.00001 0.00002 2.08214 R18 2.83471 -0.00002 -0.00004 -0.00004 -0.00008 2.83462 R19 2.06983 0.00000 -0.00005 0.00003 -0.00002 2.06981 R20 2.06846 0.00001 0.00010 -0.00003 0.00008 2.06854 R21 2.84666 -0.00004 -0.00021 0.00002 -0.00019 2.84646 R22 2.06817 -0.00001 -0.00016 -0.00002 -0.00019 2.06798 R23 2.06340 0.00002 -0.00009 0.00004 -0.00005 2.06335 R24 2.83530 -0.00002 -0.00004 -0.00003 -0.00007 2.83522 R25 2.06861 -0.00002 -0.00006 -0.00003 -0.00009 2.06852 R26 2.07206 0.00001 0.00004 0.00002 0.00006 2.07212 R27 2.06114 0.00001 0.00000 0.00002 0.00002 2.06116 R28 2.82963 0.00003 0.00030 0.00001 0.00031 2.82994 R29 2.06939 -0.00004 0.00006 -0.00013 -0.00007 2.06932 R30 2.06778 -0.00001 -0.00030 0.00007 -0.00023 2.06754 R31 2.06235 0.00000 0.00016 0.00009 0.00025 2.06260 R32 2.67412 -0.00009 -0.00030 0.00010 -0.00019 2.67393 R33 2.59264 0.00005 0.00002 -0.00005 -0.00003 2.59261 R34 2.63849 0.00005 0.00014 0.00005 0.00019 2.63868 R35 2.04381 -0.00000 -0.00000 -0.00002 -0.00002 2.04379 R36 2.06330 -0.00000 0.00003 -0.00002 0.00001 2.06331 A1 1.58902 -0.00003 -0.00019 0.00002 -0.00017 1.58886 A2 1.90395 0.00002 -0.00006 0.00009 0.00004 1.90399 A3 1.96537 0.00004 -0.00039 0.00037 0.00005 1.96542 A4 2.06959 -0.00006 -0.00066 0.00020 -0.00038 2.06921 A5 1.97146 0.00001 -0.00027 0.00014 -0.00003 1.97144 A6 2.16508 -0.00008 0.00041 -0.00004 0.00039 2.16547 A7 2.12271 0.00009 -0.00031 -0.00000 -0.00029 2.12242 A8 1.99539 -0.00001 -0.00014 0.00004 -0.00009 1.99529 A9 2.06632 -0.00002 0.00005 -0.00004 0.00001 2.06633 A10 2.02133 0.00000 -0.00016 0.00011 -0.00004 2.02129 A11 1.83873 0.00002 -0.00007 0.00015 0.00008 1.83881 A12 1.95844 -0.00001 0.00000 0.00009 0.00009 1.95853 A13 1.96102 0.00000 0.00011 -0.00025 -0.00014 1.96088 A14 1.91447 0.00000 -0.00016 0.00020 0.00004 1.91451 A15 1.91501 -0.00003 0.00009 -0.00024 -0.00014 1.91487 A16 1.87608 0.00001 0.00002 0.00005 0.00007 1.87615 A17 1.98352 0.00001 0.00002 -0.00002 0.00000 1.98352 A18 1.88919 0.00000 0.00015 -0.00004 0.00011 1.88930 A19 1.89036 -0.00003 -0.00034 0.00001 -0.00033 1.89002 A20 1.92781 -0.00001 -0.00008 0.00015 0.00007 1.92788 A21 1.91213 0.00001 0.00004 -0.00017 -0.00013 1.91199 A22 1.85612 0.00001 0.00022 0.00008 0.00030 1.85643 A23 1.96526 -0.00012 -0.00011 -0.00002 -0.00013 1.96514 A24 1.84077 0.00008 -0.00042 0.00009 -0.00033 1.84043 A25 1.85282 0.00001 -0.00016 -0.00014 -0.00030 1.85252 A26 1.97241 -0.00001 -0.00077 -0.00050 -0.00126 1.97115 A27 1.95006 0.00009 0.00137 0.00074 0.00212 1.95218 A28 1.87424 -0.00005 0.00003 -0.00020 -0.00018 1.87406 A29 1.92372 0.00001 0.00013 -0.00003 0.00010 1.92383 A30 1.91478 -0.00001 -0.00020 0.00001 -0.00019 1.91459 A31 1.93353 0.00001 0.00002 0.00004 0.00006 1.93359 A32 1.86335 0.00001 0.00009 0.00003 0.00012 1.86347 A33 1.92238 -0.00000 0.00027 0.00003 0.00030 1.92267 A34 1.90469 -0.00000 -0.00031 -0.00008 -0.00039 1.90430 A35 1.93962 0.00012 -0.00017 -0.00008 -0.00025 1.93937 A36 1.95872 0.00000 0.00101 0.00000 0.00101 1.95974 A37 1.91755 -0.00008 -0.00032 -0.00002 -0.00034 1.91721 A38 1.87600 -0.00006 -0.00045 0.00000 -0.00045 1.87555 A39 1.88654 -0.00002 -0.00020 -0.00018 -0.00038 1.88616 A40 1.88292 0.00003 0.00010 0.00027 0.00037 1.88329 A41 2.18558 -0.00000 0.00002 -0.00005 -0.00003 2.18555 A42 2.05606 0.00001 -0.00002 -0.00001 -0.00004 2.05602 A43 2.04140 -0.00000 -0.00001 0.00006 0.00005 2.04145 A44 2.02365 0.00004 -0.00012 -0.00020 -0.00032 2.02332 A45 2.14773 -0.00007 0.00020 0.00004 0.00024 2.14797 A46 2.11049 0.00003 -0.00009 0.00016 0.00007 2.11056 A47 2.10191 0.00001 0.00001 -0.00009 -0.00007 2.10184 A48 1.92744 -0.00004 0.00010 -0.00005 0.00005 1.92750 A49 2.25356 0.00002 -0.00011 0.00011 -0.00000 2.25356 A50 2.11637 0.00007 0.00097 -0.00000 0.00097 2.11734 A51 1.94807 0.00000 -0.00005 0.00004 -0.00002 1.94806 A52 2.21872 -0.00007 -0.00093 -0.00004 -0.00096 2.21776 A53 2.14681 0.00004 0.00155 0.00025 0.00180 2.14861 A54 2.12614 -0.00007 -0.00163 -0.00015 -0.00178 2.12436 A55 2.01018 0.00003 0.00007 -0.00010 -0.00003 2.01015 A56 1.96483 0.00007 0.00028 -0.00006 0.00022 1.96505 A57 2.17299 -0.00005 -0.00014 -0.00006 -0.00020 2.17279 A58 2.14534 -0.00002 -0.00015 0.00012 -0.00002 2.14531 A59 2.16980 -0.00003 0.00008 -0.00003 0.00006 2.16985 A60 2.01836 0.00002 0.00022 -0.00001 0.00022 2.01858 A61 2.09489 0.00001 -0.00031 0.00004 -0.00027 2.09461 D1 -3.12499 0.00003 -0.00029 0.00114 0.00085 -3.12414 D2 -0.00613 0.00000 0.00021 -0.00011 0.00011 -0.00603 D3 0.00401 0.00000 -0.00032 0.00014 -0.00018 0.00382 D4 -3.12967 0.00000 0.00007 -0.00013 -0.00006 -3.12973 D5 -3.12930 -0.00004 -0.00490 -0.00196 -0.00686 -3.13616 D6 1.07155 -0.00005 -0.00467 -0.00234 -0.00701 1.06454 D7 -1.04491 -0.00006 -0.00478 -0.00229 -0.00707 -1.05198 D8 0.14029 0.00001 0.00142 -0.00074 0.00072 0.14101 D9 -3.05611 0.00001 0.00123 -0.00067 0.00060 -3.05551 D10 2.49768 0.00002 0.00020 0.00015 0.00031 2.49799 D11 -0.69872 0.00001 0.00001 0.00021 0.00019 -0.69853 D12 1.17726 0.00002 -0.00780 -0.00026 -0.00806 1.16920 D13 -2.94732 -0.00001 -0.00911 -0.00083 -0.00994 -2.95726 D14 -0.96177 -0.00002 -0.00934 -0.00108 -0.01041 -0.97218 D15 -1.96743 0.00005 -0.00903 0.00068 -0.00835 -1.97578 D16 0.19117 0.00003 -0.01034 0.00012 -0.01023 0.18094 D17 2.17672 0.00001 -0.01057 -0.00014 -0.01071 2.16602 D18 -0.01316 0.00004 -0.00193 0.00053 -0.00139 -0.01455 D19 3.13477 0.00004 -0.00136 0.00094 -0.00041 3.13437 D20 3.13133 0.00001 -0.00076 -0.00036 -0.00112 3.13021 D21 -0.00392 0.00000 -0.00019 0.00006 -0.00013 -0.00405 D22 -3.13966 -0.00003 0.00147 -0.00100 0.00048 -3.13918 D23 -0.00583 -0.00003 0.00108 -0.00074 0.00035 -0.00548 D24 -0.00088 -0.00000 0.00036 -0.00014 0.00021 -0.00067 D25 3.13294 -0.00000 -0.00003 0.00012 0.00009 3.13303 D26 0.02038 -0.00001 -0.00003 0.00034 0.00031 0.02069 D27 -3.14068 -0.00002 -0.00028 0.00009 -0.00019 -3.14087 D28 3.13144 -0.00002 -0.00003 -0.00085 -0.00088 3.13056 D29 0.04339 -0.00001 0.00015 -0.00091 -0.00076 0.04263 D30 -0.04493 -0.00000 -0.00005 0.00023 0.00018 -0.04476 D31 3.11598 0.00001 0.00021 0.00047 0.00068 3.11665 D32 0.00577 0.00003 0.00001 -0.00022 -0.00021 0.00556 D33 -3.11769 -0.00004 -0.00059 0.00007 -0.00052 -3.11822 D34 3.12745 0.00000 0.00015 -0.00138 -0.00123 3.12622 D35 -1.00732 -0.00000 0.00017 -0.00123 -0.00106 -1.00838 D36 0.99829 0.00000 0.00033 -0.00115 -0.00082 0.99747 D37 -1.04440 0.00001 0.00003 -0.00108 -0.00106 -1.04546 D38 1.10401 0.00001 0.00005 -0.00094 -0.00089 1.10312 D39 3.10962 0.00001 0.00021 -0.00085 -0.00064 3.10897 D40 1.01276 0.00000 0.00002 -0.00104 -0.00103 1.01173 D41 -3.12201 -0.00000 0.00004 -0.00090 -0.00086 -3.12287 D42 -1.11640 0.00000 0.00020 -0.00081 -0.00062 -1.11702 D43 1.48958 -0.00002 0.00340 -0.00397 -0.00057 1.48902 D44 -1.62454 0.00001 0.00279 -0.00246 0.00033 -1.62422 D45 -0.63752 -0.00002 0.00325 -0.00401 -0.00076 -0.63829 D46 2.53153 0.00001 0.00264 -0.00251 0.00013 2.53167 D47 -2.67655 -0.00004 0.00301 -0.00410 -0.00109 -2.67765 D48 0.49251 -0.00001 0.00240 -0.00259 -0.00020 0.49231 D49 -2.21531 0.00004 0.01576 0.00176 0.01752 -2.19778 D50 0.91443 0.00002 0.01537 0.00099 0.01636 0.93079 D51 1.98424 0.00002 0.01694 0.00201 0.01895 2.00319 D52 -1.16922 0.00000 0.01656 0.00123 0.01779 -1.15143 D53 -0.13193 0.00003 0.01645 0.00209 0.01854 -0.11339 D54 2.99780 0.00001 0.01607 0.00131 0.01738 3.01518 D55 2.26935 0.00001 0.00592 0.00081 0.00673 2.27608 D56 -0.89008 -0.00000 0.00568 0.00059 0.00626 -0.88382 D57 -1.96682 0.00002 0.00598 0.00084 0.00682 -1.96000 D58 1.15693 0.00000 0.00574 0.00062 0.00636 1.16329 D59 0.13719 0.00001 0.00547 0.00077 0.00624 0.14343 D60 -3.02224 -0.00001 0.00523 0.00055 0.00578 -3.01646 D61 -1.30935 -0.00003 -0.02030 -0.00199 -0.02230 -1.33164 D62 1.82485 -0.00003 -0.02096 -0.00248 -0.02344 1.80141 D63 0.79192 -0.00002 -0.02031 -0.00204 -0.02234 0.76958 D64 -2.35706 -0.00001 -0.02096 -0.00253 -0.02349 -2.38055 D65 2.88677 -0.00003 -0.01973 -0.00171 -0.02145 2.86532 D66 -0.26222 -0.00003 -0.02039 -0.00220 -0.02259 -0.28481 D67 -0.02922 0.00002 -0.00035 0.00010 -0.00025 -0.02947 D68 3.12350 0.00004 0.00002 0.00083 0.00086 3.12436 D69 3.05492 0.00002 -0.00055 0.00016 -0.00039 3.05453 D70 -0.07554 0.00004 -0.00018 0.00089 0.00071 -0.07482 D71 0.00670 -0.00000 -0.00006 0.00005 -0.00001 0.00669 D72 -3.12809 -0.00001 0.00054 0.00049 0.00104 -3.12706 D73 3.12302 -0.00003 0.00051 -0.00134 -0.00084 3.12219 D74 -0.01177 -0.00004 0.00110 -0.00089 0.00021 -0.01156 D75 -3.07958 -0.00004 0.00045 0.00040 0.00085 -3.07874 D76 0.04313 0.00004 0.00109 0.00009 0.00118 0.04431 D77 0.05102 -0.00005 0.00010 -0.00032 -0.00022 0.05080 D78 -3.10945 0.00002 0.00074 -0.00062 0.00012 -3.10934 Item Value Threshold Converged? Maximum Force 0.000138 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.048476 0.010000 NO RMS Displacement 0.013642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778512 0.000000 3 N 6.635366 8.518611 0.000000 4 N 2.521086 5.875499 4.150268 0.000000 5 N 6.978454 8.470955 2.305142 4.733461 0.000000 6 N 5.983869 7.844938 4.129768 4.291422 2.385568 7 C 3.595871 1.409725 7.449101 4.592108 7.338490 8 C 2.821722 2.346579 6.824982 3.757685 7.175767 9 C 3.961862 7.174179 2.991639 1.498393 3.791620 10 C 8.191597 9.153056 4.732896 6.375621 2.430661 11 C 4.043402 4.921137 3.689209 2.527662 4.373201 12 C 6.896819 8.344756 3.533371 4.936729 1.336596 13 C 6.068139 8.042349 1.377799 3.659598 1.341348 14 C 1.748157 3.713956 5.795879 2.294250 6.214522 15 C 2.571623 4.674306 4.424780 1.401636 4.983589 16 C 4.837220 7.397783 2.455218 2.499671 2.398388 17 C 1.692384 6.018290 5.373191 1.328385 5.809967 18 C 4.880368 7.350829 3.670077 3.048304 2.702156 19 H 5.438798 0.969655 9.056388 6.530263 8.786637 20 H 7.603882 9.178233 1.015001 5.139279 2.374608 21 H 6.617615 8.939185 1.011513 4.117775 3.154547 22 H 3.300309 2.092408 7.925139 4.710102 7.664938 23 H 4.012424 2.093477 6.806845 4.438109 6.485090 24 H 2.916091 2.551494 7.714240 4.389315 8.183584 25 H 3.699839 2.546769 6.584945 4.109273 7.115394 26 H 4.165227 7.941746 3.690579 2.077577 4.449881 27 H 4.499753 7.427737 2.574050 2.084961 4.024375 28 H 8.127271 8.671633 5.467702 6.578881 3.207517 29 H 8.745058 10.031742 5.342302 6.946592 3.099456 30 H 8.872860 9.574073 4.668708 6.928543 2.520990 31 H 4.575389 5.125936 3.450914 2.960597 3.595687 32 H 4.665793 5.918496 2.982834 2.773430 4.214019 33 H 4.398518 4.287405 4.561130 3.405255 5.256638 34 H 2.471210 7.026057 5.713832 2.120326 6.121619 35 H 4.258850 7.149098 4.594733 2.892105 3.793331 6 7 8 9 10 6 N 0.000000 7 C 6.567136 0.000000 8 C 6.680712 1.539396 0.000000 9 C 3.779235 5.900842 5.123975 0.000000 10 C 2.431251 8.065286 8.341363 5.708797 0.000000 11 C 4.766408 3.955256 3.221212 3.019719 6.086114 12 C 1.350127 7.164652 7.235121 4.209402 1.500335 13 C 2.754288 6.867485 6.452673 2.568913 3.665660 14 C 5.647048 2.544051 1.500017 3.725124 7.541005 15 C 4.744447 3.490069 2.594066 2.561832 6.556211 16 C 2.410072 6.110798 5.665541 1.506283 4.205001 17 C 4.935170 4.717343 3.918693 2.469018 7.220676 18 C 1.328931 6.007210 5.871335 2.535767 3.636671 19 H 8.040371 1.954919 3.212445 7.792161 9.220008 20 H 4.576333 8.170989 7.620175 3.996936 4.652919 21 H 4.727489 7.849348 7.061743 2.831716 5.565420 22 H 6.560412 1.102518 2.174665 6.072485 8.229052 23 H 5.770502 1.101823 2.174406 5.569558 7.084349 24 H 7.623664 2.150670 1.095294 5.819210 9.382046 25 H 6.974989 2.150719 1.094622 5.309013 8.419113 26 H 4.198049 6.633968 5.829319 1.094328 6.248838 27 H 4.568127 6.264800 5.315441 1.091877 6.209579 28 H 2.672169 7.643555 8.113728 6.146740 1.094612 29 H 2.773134 8.891254 9.163456 6.187970 1.096520 30 H 3.342315 8.568568 8.797228 6.184401 1.090719 31 H 3.984551 4.121227 3.780421 3.221655 5.094919 32 H 5.046886 5.004561 4.118785 2.810246 6.246736 33 H 5.690260 3.584031 2.829359 4.067395 6.845873 34 H 5.117488 5.714387 4.966581 2.726373 7.482026 35 H 2.052968 5.756121 5.652618 2.755341 4.483061 11 12 13 14 15 11 C 0.000000 12 C 4.861128 0.000000 13 C 3.553640 2.300154 0.000000 14 C 2.569372 6.292104 5.359757 0.000000 15 C 1.497537 5.228486 4.046618 1.371949 0.000000 16 C 3.243296 2.704859 1.414981 4.407058 3.195743 17 C 3.692724 5.819404 4.794844 2.455009 2.294102 18 C 3.993219 2.269659 2.373337 4.666786 3.720847 19 H 5.572003 8.545367 8.489381 4.465927 5.371903 20 H 4.424147 3.707921 2.000970 6.683256 5.320810 21 H 4.045212 4.302220 2.062505 5.937196 4.582763 22 H 4.622282 7.337223 7.207034 2.801445 3.867866 23 H 3.510237 6.272003 6.157676 2.786731 3.324820 24 H 4.163462 8.245387 7.390525 2.144364 3.395720 25 H 2.907426 7.336453 6.395339 2.132391 2.779424 26 H 4.064772 4.767318 3.277514 4.356268 3.391123 27 H 2.892994 4.734917 2.693888 4.028636 2.787335 28 H 6.192665 2.141213 4.341592 7.451967 6.618497 29 H 6.962648 2.135979 4.259051 8.272608 7.298430 30 H 6.322053 2.145268 3.859344 8.065118 7.007500 31 H 1.095038 3.972977 3.054454 3.185300 2.150200 32 H 1.094098 4.969457 3.227934 3.366388 2.163861 33 H 1.091482 5.736799 4.543170 2.712689 2.131641 34 H 4.630714 6.080567 5.105350 3.524818 3.315381 35 H 4.360804 3.247706 3.380485 4.397541 3.710402 16 17 18 19 20 16 C 0.000000 17 C 3.484940 0.000000 18 C 1.396332 3.679034 0.000000 19 H 7.870918 6.658617 7.684389 0.000000 20 H 3.309094 6.372766 4.371420 9.673149 0.000000 21 H 2.741690 5.253018 4.065913 9.548348 1.689444 22 H 6.290056 4.558676 5.993943 2.360068 8.696844 23 H 5.528103 4.791601 5.366139 2.357273 7.457033 24 H 6.529427 4.293192 6.743630 3.453391 8.543103 25 H 5.819259 4.545101 6.210285 3.447359 7.303174 26 H 2.179751 2.495068 2.926412 8.564006 4.660795 27 H 2.164576 3.154554 3.439703 8.116656 3.572164 28 H 4.686912 7.351658 3.930343 8.634956 5.461782 29 H 4.699738 7.681112 4.008104 10.087712 5.257831 30 H 4.704182 7.896463 4.410481 9.654259 4.364237 31 H 2.918769 4.135637 3.461849 5.616378 4.072223 32 H 3.164144 4.035789 4.228231 6.607193 3.717518 33 H 4.325377 4.416833 5.004798 4.980500 5.188842 34 H 3.745143 1.081526 3.846709 7.634649 6.712415 35 H 2.160338 3.121115 1.091855 7.474587 5.373773 21 22 23 24 25 21 H 0.000000 22 H 8.291436 0.000000 23 H 7.320368 1.777631 0.000000 24 H 7.856936 2.503224 3.065315 0.000000 25 H 6.847120 3.065425 2.508808 1.753139 0.000000 26 H 3.324206 6.669734 6.393085 6.402458 6.127049 27 H 2.204375 6.590715 5.960188 5.983706 5.299525 28 H 6.334656 7.765497 6.629636 9.155477 8.236165 29 H 6.069228 8.959226 7.946203 10.173428 9.315584 30 H 5.559072 8.850919 7.554764 9.864416 8.745081 31 H 4.047737 4.738985 3.407709 4.823031 3.551861 32 H 3.203419 5.667414 4.599860 4.953891 3.711314 33 H 4.929668 4.447047 3.227696 3.744332 2.191893 34 H 5.479176 5.445277 5.784628 5.263185 5.617664 35 H 4.859364 5.558007 5.254025 6.418991 6.171553 26 27 28 29 30 26 H 0.000000 27 H 1.761648 0.000000 28 H 6.738833 6.720325 0.000000 29 H 6.563722 6.755551 1.758724 0.000000 30 H 6.797458 6.518380 1.791880 1.781868 0.000000 31 H 4.297673 3.292382 5.147228 6.019461 5.324618 32 H 3.835089 2.310856 6.530191 7.087480 6.372394 33 H 5.081944 3.855699 6.853858 7.786333 7.011501 34 H 2.294179 3.485044 7.687082 7.800523 8.213021 35 H 2.901604 3.810104 4.624552 4.748377 5.354594 31 32 33 34 35 31 H 0.000000 32 H 1.764976 0.000000 33 H 1.769705 1.767102 0.000000 34 H 5.006866 4.843150 5.428201 0.000000 35 H 3.983242 4.727106 5.327291 3.164988 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.815398 -1.420042 -1.123858 2 8 0 4.571170 2.745827 0.424360 3 7 0 -2.938621 -0.891873 2.138101 4 7 0 0.541087 -1.504460 -0.039303 5 7 0 -3.633507 0.643326 0.565212 6 7 0 -2.732489 0.761871 -1.640473 7 6 0 3.549734 1.962962 -0.151065 8 6 0 3.541738 0.649379 0.651542 9 6 0 -0.867105 -1.929862 0.245668 10 6 0 -4.465075 2.331527 -0.973158 11 6 0 0.550021 0.252593 1.777773 12 6 0 -3.554391 1.182336 -0.655320 13 6 0 -2.824128 -0.384204 0.862368 14 6 0 2.494268 -0.324971 0.200434 15 6 0 1.216140 -0.499759 0.667426 16 6 0 -1.872320 -0.854326 -0.073163 17 6 0 1.257956 -2.071217 -1.003405 18 6 0 -1.915255 -0.237501 -1.325132 19 1 0 4.620272 3.595008 -0.041162 20 1 0 -3.722860 -0.496163 2.646640 21 1 0 -2.845334 -1.890213 2.271415 22 1 0 3.739608 1.746896 -1.215400 23 1 0 2.562097 2.446550 -0.082298 24 1 0 4.538013 0.199485 0.582987 25 1 0 3.385213 0.892774 1.707220 26 1 0 -1.019639 -2.842803 -0.338137 27 1 0 -0.892078 -2.209576 1.300813 28 1 0 -3.894280 3.157184 -1.409803 29 1 0 -5.200832 2.022963 -1.725360 30 1 0 -4.989394 2.668905 -0.078209 31 1 0 -0.150479 0.997087 1.385174 32 1 0 -0.011815 -0.406181 2.446658 33 1 0 1.300452 0.775044 2.373785 34 1 0 0.876468 -2.866350 -1.629446 35 1 0 -1.235922 -0.560349 -2.116600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5866747 0.2043598 0.1851275 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.5498784065 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70581588 A.U. after 11 cycles Convg = 0.3848D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000106333 RMS 0.000029685 Step number 49 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.96D+00 RLast= 7.72D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00000 0.00030 0.00155 0.00265 0.00335 Eigenvalues --- 0.00678 0.00960 0.01076 0.01335 0.01446 Eigenvalues --- 0.01535 0.01801 0.01828 0.02048 0.02115 Eigenvalues --- 0.02223 0.02350 0.02484 0.02902 0.03541 Eigenvalues --- 0.03965 0.04207 0.04582 0.05375 0.05602 Eigenvalues --- 0.06010 0.06089 0.06491 0.07179 0.07407 Eigenvalues --- 0.07527 0.07732 0.09323 0.10229 0.10372 Eigenvalues --- 0.12186 0.13380 0.13900 0.14949 0.15668 Eigenvalues --- 0.15891 0.15930 0.16020 0.16050 0.16112 Eigenvalues --- 0.16263 0.16299 0.16525 0.17410 0.18428 Eigenvalues --- 0.19672 0.21867 0.22621 0.23086 0.23941 Eigenvalues --- 0.24339 0.24784 0.25034 0.25162 0.25416 Eigenvalues --- 0.26074 0.27245 0.28381 0.28783 0.30932 Eigenvalues --- 0.32473 0.33821 0.34062 0.34298 0.34453 Eigenvalues --- 0.34468 0.34524 0.34562 0.34668 0.34697 Eigenvalues --- 0.34717 0.34745 0.34806 0.35072 0.35267 Eigenvalues --- 0.35639 0.35972 0.39060 0.41047 0.41500 Eigenvalues --- 0.42826 0.44046 0.44498 0.48270 0.50563 Eigenvalues --- 0.51065 0.51340 0.52401 0.52950 0.55190 Eigenvalues --- 0.55743 0.61230 0.62488 0.682481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49970 0.39428 0.05124 -1.19320 -0.35905 DIIS coeff's: 0.09760 -0.30413 0.23308 0.60079 -0.02032 Cosine: 0.744 > 0.500 Length: 1.934 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01093200 RMS(Int)= 0.00009493 Iteration 2 RMS(Cart)= 0.00010539 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30354 0.00005 0.00029 -0.00003 0.00026 3.30379 R2 3.19814 0.00003 -0.00009 0.00010 0.00001 3.19816 R3 2.66399 -0.00001 0.00006 -0.00008 -0.00002 2.66397 R4 1.83238 -0.00001 -0.00001 0.00001 -0.00000 1.83238 R5 2.60366 -0.00000 0.00029 0.00011 0.00040 2.60407 R6 1.91807 -0.00004 0.00005 -0.00003 0.00003 1.91810 R7 1.91148 -0.00001 0.00009 -0.00002 0.00006 1.91155 R8 2.83155 0.00003 0.00064 0.00002 0.00066 2.83221 R9 2.64871 0.00009 0.00023 -0.00007 0.00015 2.64886 R10 2.51028 -0.00009 -0.00008 -0.00004 -0.00012 2.51017 R11 2.52580 -0.00002 0.00008 -0.00002 0.00007 2.52587 R12 2.53478 0.00002 -0.00006 0.00000 -0.00006 2.53472 R13 2.55137 0.00007 0.00007 0.00002 0.00009 2.55146 R14 2.51132 -0.00005 -0.00011 -0.00001 -0.00012 2.51120 R15 2.90904 0.00000 -0.00009 0.00013 0.00004 2.90908 R16 2.08346 -0.00000 -0.00002 -0.00001 -0.00003 2.08343 R17 2.08214 0.00001 0.00001 0.00002 0.00004 2.08218 R18 2.83462 -0.00002 -0.00008 -0.00003 -0.00011 2.83451 R19 2.06981 0.00000 -0.00005 0.00005 0.00000 2.06981 R20 2.06854 0.00000 0.00011 -0.00007 0.00004 2.06858 R21 2.84646 -0.00007 -0.00013 -0.00018 -0.00031 2.84615 R22 2.06798 -0.00000 -0.00017 0.00007 -0.00011 2.06787 R23 2.06335 -0.00000 0.00001 -0.00002 -0.00002 2.06333 R24 2.83522 -0.00001 -0.00004 -0.00002 -0.00005 2.83517 R25 2.06852 -0.00001 -0.00007 -0.00003 -0.00010 2.06842 R26 2.07212 0.00001 0.00004 0.00004 0.00007 2.07220 R27 2.06116 0.00000 0.00002 0.00001 0.00002 2.06118 R28 2.82994 -0.00002 0.00036 -0.00007 0.00029 2.83022 R29 2.06932 0.00001 -0.00002 0.00006 0.00004 2.06936 R30 2.06754 -0.00005 -0.00034 -0.00001 -0.00035 2.06720 R31 2.06260 -0.00002 0.00027 -0.00008 0.00019 2.06279 R32 2.67393 -0.00006 -0.00033 0.00011 -0.00022 2.67370 R33 2.59261 0.00008 -0.00006 0.00023 0.00017 2.59277 R34 2.63868 0.00003 0.00015 0.00001 0.00016 2.63884 R35 2.04379 0.00001 0.00002 -0.00001 0.00001 2.04379 R36 2.06331 0.00001 0.00004 -0.00000 0.00003 2.06334 A1 1.58886 -0.00002 -0.00019 0.00001 -0.00018 1.58868 A2 1.90399 0.00000 -0.00002 0.00001 -0.00001 1.90398 A3 1.96542 0.00000 -0.00018 -0.00015 -0.00031 1.96511 A4 2.06921 -0.00005 -0.00062 -0.00026 -0.00086 2.06835 A5 1.97144 0.00002 -0.00008 -0.00028 -0.00033 1.97110 A6 2.16547 0.00004 0.00055 -0.00011 0.00046 2.16593 A7 2.12242 -0.00002 -0.00046 0.00009 -0.00035 2.12207 A8 1.99529 -0.00003 -0.00013 0.00002 -0.00011 1.99518 A9 2.06633 -0.00001 0.00001 -0.00005 -0.00004 2.06630 A10 2.02129 -0.00000 -0.00011 0.00012 0.00001 2.02130 A11 1.83881 0.00000 -0.00008 0.00007 -0.00001 1.83880 A12 1.95853 -0.00000 0.00012 -0.00008 0.00004 1.95857 A13 1.96088 0.00001 -0.00005 -0.00003 -0.00008 1.96080 A14 1.91451 0.00000 -0.00000 0.00008 0.00008 1.91459 A15 1.91487 -0.00002 -0.00001 -0.00012 -0.00012 1.91474 A16 1.87615 0.00001 0.00002 0.00008 0.00009 1.87625 A17 1.98352 -0.00001 0.00014 -0.00013 0.00001 1.98353 A18 1.88930 0.00001 0.00005 0.00006 0.00011 1.88941 A19 1.89002 -0.00002 -0.00035 -0.00010 -0.00045 1.88958 A20 1.92788 0.00000 -0.00009 0.00029 0.00019 1.92807 A21 1.91199 0.00001 -0.00008 -0.00005 -0.00013 1.91186 A22 1.85643 0.00000 0.00034 -0.00008 0.00027 1.85669 A23 1.96514 0.00001 0.00013 0.00013 0.00027 1.96541 A24 1.84043 0.00001 -0.00046 0.00026 -0.00020 1.84024 A25 1.85252 0.00001 0.00001 -0.00016 -0.00013 1.85238 A26 1.97115 -0.00002 -0.00134 0.00012 -0.00122 1.96992 A27 1.95218 0.00002 0.00175 -0.00003 0.00172 1.95390 A28 1.87406 -0.00003 -0.00018 -0.00034 -0.00052 1.87354 A29 1.92383 0.00000 0.00015 -0.00004 0.00011 1.92394 A30 1.91459 -0.00000 -0.00021 0.00005 -0.00017 1.91443 A31 1.93359 0.00000 0.00002 0.00002 0.00004 1.93363 A32 1.86347 0.00000 0.00015 -0.00002 0.00013 1.86360 A33 1.92267 0.00000 0.00020 0.00009 0.00028 1.92296 A34 1.90430 -0.00001 -0.00031 -0.00009 -0.00041 1.90389 A35 1.93937 0.00011 -0.00004 -0.00002 -0.00006 1.93931 A36 1.95974 0.00002 0.00101 0.00017 0.00118 1.96092 A37 1.91721 -0.00008 -0.00045 -0.00004 -0.00048 1.91673 A38 1.87555 -0.00007 -0.00036 -0.00035 -0.00071 1.87484 A39 1.88616 -0.00001 -0.00038 -0.00001 -0.00038 1.88578 A40 1.88329 0.00003 0.00017 0.00024 0.00041 1.88371 A41 2.18555 0.00001 -0.00001 -0.00001 -0.00002 2.18553 A42 2.05602 0.00001 -0.00005 0.00005 -0.00000 2.05602 A43 2.04145 -0.00002 0.00006 -0.00004 0.00001 2.04146 A44 2.02332 0.00006 -0.00006 0.00005 -0.00001 2.02332 A45 2.14797 -0.00006 0.00000 -0.00012 -0.00012 2.14786 A46 2.11056 0.00000 0.00006 0.00005 0.00011 2.11067 A47 2.10184 0.00003 0.00004 0.00006 0.00012 2.10196 A48 1.92750 -0.00002 0.00011 -0.00006 0.00006 1.92755 A49 2.25356 -0.00002 -0.00019 -0.00002 -0.00020 2.25336 A50 2.11734 0.00011 0.00121 -0.00004 0.00119 2.11853 A51 1.94806 -0.00001 -0.00007 0.00002 -0.00005 1.94801 A52 2.21776 -0.00010 -0.00118 0.00002 -0.00114 2.21662 A53 2.14861 0.00001 0.00140 -0.00023 0.00117 2.14978 A54 2.12436 -0.00004 -0.00141 0.00021 -0.00120 2.12316 A55 2.01015 0.00003 0.00000 0.00002 0.00003 2.01017 A56 1.96505 0.00007 0.00027 0.00001 0.00028 1.96533 A57 2.17279 -0.00005 -0.00019 -0.00009 -0.00027 2.17252 A58 2.14531 -0.00002 -0.00009 0.00007 -0.00002 2.14530 A59 2.16985 -0.00002 0.00008 -0.00011 -0.00002 2.16983 A60 2.01858 0.00001 0.00018 0.00001 0.00020 2.01878 A61 2.09461 0.00000 -0.00028 0.00010 -0.00016 2.09445 D1 -3.12414 0.00002 0.00061 0.00025 0.00087 -3.12328 D2 -0.00603 -0.00001 0.00007 -0.00012 -0.00005 -0.00608 D3 0.00382 0.00000 -0.00032 0.00006 -0.00025 0.00357 D4 -3.12973 0.00001 -0.00027 0.00098 0.00072 -3.12900 D5 -3.13616 -0.00003 -0.00530 -0.00145 -0.00676 3.14027 D6 1.06454 -0.00003 -0.00532 -0.00155 -0.00687 1.05768 D7 -1.05198 -0.00005 -0.00539 -0.00157 -0.00696 -1.05893 D8 0.14101 0.00003 0.00124 0.00052 0.00177 0.14278 D9 -3.05551 0.00003 0.00127 0.00017 0.00144 -3.05407 D10 2.49799 0.00000 0.00029 -0.00039 -0.00011 2.49788 D11 -0.69853 0.00001 0.00032 -0.00074 -0.00044 -0.69897 D12 1.16920 0.00002 -0.00804 0.00061 -0.00743 1.16177 D13 -2.95726 0.00001 -0.00994 0.00102 -0.00892 -2.96618 D14 -0.97218 -0.00002 -0.01033 0.00068 -0.00965 -0.98183 D15 -1.97578 0.00004 -0.00811 0.00041 -0.00770 -1.98348 D16 0.18094 0.00003 -0.01001 0.00082 -0.00919 0.17175 D17 2.16602 -0.00000 -0.01040 0.00048 -0.00992 2.15610 D18 -0.01455 0.00001 -0.00134 -0.00047 -0.00179 -0.01634 D19 3.13437 0.00001 -0.00052 -0.00028 -0.00079 3.13358 D20 3.13021 -0.00000 -0.00126 -0.00029 -0.00153 3.12868 D21 -0.00405 -0.00001 -0.00043 -0.00010 -0.00054 -0.00459 D22 -3.13918 -0.00002 0.00054 0.00019 0.00074 -3.13844 D23 -0.00548 -0.00002 0.00049 -0.00072 -0.00022 -0.00570 D24 -0.00067 -0.00000 0.00049 0.00001 0.00050 -0.00017 D25 3.13303 -0.00001 0.00044 -0.00090 -0.00046 3.13256 D26 0.02069 -0.00001 -0.00004 0.00015 0.00011 0.02080 D27 -3.14087 -0.00002 -0.00067 0.00029 -0.00038 -3.14125 D28 3.13056 -0.00000 -0.00043 -0.00076 -0.00119 3.12937 D29 0.04263 -0.00000 -0.00045 -0.00042 -0.00087 0.04176 D30 -0.04476 -0.00001 0.00014 0.00025 0.00039 -0.04437 D31 3.11665 0.00001 0.00077 0.00010 0.00088 3.11753 D32 0.00556 0.00003 0.00027 -0.00038 -0.00012 0.00544 D33 -3.11822 -0.00004 -0.00091 -0.00044 -0.00135 -3.11957 D34 3.12622 0.00000 0.00031 -0.00136 -0.00106 3.12517 D35 -1.00838 0.00000 0.00032 -0.00103 -0.00072 -1.00910 D36 0.99747 0.00000 0.00057 -0.00114 -0.00058 0.99689 D37 -1.04546 0.00000 0.00040 -0.00138 -0.00097 -1.04643 D38 1.10312 0.00001 0.00041 -0.00105 -0.00063 1.10249 D39 3.10897 0.00000 0.00066 -0.00116 -0.00049 3.10848 D40 1.01173 -0.00000 0.00042 -0.00130 -0.00089 1.01085 D41 -3.12287 0.00000 0.00043 -0.00098 -0.00055 -3.12341 D42 -1.11702 -0.00000 0.00068 -0.00108 -0.00041 -1.11743 D43 1.48902 -0.00001 -0.00036 -0.00166 -0.00202 1.48699 D44 -1.62422 0.00001 0.00029 -0.00121 -0.00092 -1.62514 D45 -0.63829 -0.00002 -0.00046 -0.00186 -0.00233 -0.64061 D46 2.53167 0.00001 0.00019 -0.00142 -0.00122 2.53044 D47 -2.67765 -0.00003 -0.00078 -0.00191 -0.00268 -2.68033 D48 0.49231 -0.00000 -0.00013 -0.00146 -0.00158 0.49073 D49 -2.19778 -0.00002 0.01149 -0.00021 0.01128 -2.18650 D50 0.93079 -0.00002 0.01058 0.00002 0.01060 0.94139 D51 2.00319 -0.00002 0.01295 -0.00073 0.01221 2.01540 D52 -1.15143 -0.00002 0.01204 -0.00050 0.01153 -1.13989 D53 -0.11339 0.00002 0.01286 -0.00035 0.01251 -0.10088 D54 3.01518 0.00002 0.01194 -0.00011 0.01183 3.02701 D55 2.27608 0.00001 0.00602 0.00023 0.00624 2.28232 D56 -0.88382 -0.00000 0.00543 0.00036 0.00579 -0.87802 D57 -1.96000 0.00001 0.00616 0.00021 0.00637 -1.95363 D58 1.16329 -0.00000 0.00558 0.00034 0.00592 1.16921 D59 0.14343 0.00001 0.00565 0.00014 0.00578 0.14922 D60 -3.01646 -0.00001 0.00506 0.00027 0.00533 -3.01113 D61 -1.33164 -0.00002 -0.02481 -0.00121 -0.02601 -1.35766 D62 1.80141 -0.00002 -0.02574 -0.00143 -0.02717 1.77424 D63 0.76958 -0.00002 -0.02460 -0.00155 -0.02615 0.74342 D64 -2.38055 -0.00002 -0.02554 -0.00178 -0.02731 -2.40786 D65 2.86532 -0.00003 -0.02403 -0.00116 -0.02519 2.84013 D66 -0.28481 -0.00002 -0.02496 -0.00138 -0.02634 -0.31115 D67 -0.02947 0.00002 -0.00010 0.00087 0.00077 -0.02871 D68 3.12436 0.00002 0.00077 0.00065 0.00142 3.12578 D69 3.05453 0.00002 -0.00008 0.00050 0.00042 3.05495 D70 -0.07482 0.00002 0.00079 0.00028 0.00107 -0.07375 D71 0.00669 0.00001 0.00018 0.00014 0.00033 0.00702 D72 -3.12706 0.00001 0.00102 0.00034 0.00138 -3.12567 D73 3.12219 -0.00002 -0.00041 -0.00027 -0.00069 3.12150 D74 -0.01156 -0.00002 0.00042 -0.00007 0.00037 -0.01119 D75 -3.07874 -0.00004 0.00013 -0.00008 0.00004 -3.07869 D76 0.04431 0.00003 0.00136 -0.00002 0.00133 0.04565 D77 0.05080 -0.00004 -0.00071 0.00013 -0.00058 0.05023 D78 -3.10934 0.00003 0.00053 0.00019 0.00072 -3.10862 Item Value Threshold Converged? Maximum Force 0.000106 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.057340 0.010000 NO RMS Displacement 0.010933 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.778365 0.000000 3 N 6.627597 8.500195 0.000000 4 N 2.521277 5.875241 4.144164 0.000000 5 N 6.977261 8.458475 2.305292 4.730830 0.000000 6 N 5.992292 7.846865 4.129966 4.293847 2.385629 7 C 3.594867 1.409714 7.434613 4.592033 7.329841 8 C 2.821888 2.346578 6.807131 3.757676 7.164539 9 C 3.962225 7.174605 2.992828 1.498740 3.791933 10 C 8.195391 9.145690 4.733044 6.375352 2.430663 11 C 4.043520 4.919021 3.670030 2.528706 4.357067 12 C 6.900189 8.338348 3.533556 4.936427 1.336631 13 C 6.065713 8.031038 1.378013 3.656336 1.341316 14 C 1.748293 3.713897 5.781897 2.294348 6.206903 15 C 2.571859 4.674087 4.410715 1.401716 4.974455 16 C 4.839910 7.395765 2.455222 2.500048 2.398330 17 C 1.692391 6.017772 5.370084 1.328324 5.811347 18 C 4.889570 7.355324 3.670249 3.052093 2.702177 19 H 5.436560 0.969652 9.042932 6.530652 8.778894 20 H 7.595659 9.156878 1.015016 5.133159 2.374616 21 H 6.610586 8.922833 1.011547 4.112071 3.154338 22 H 3.299207 2.092413 7.915285 4.710851 7.662064 23 H 4.010353 2.093428 6.793496 4.437282 6.475696 24 H 2.917200 2.551929 7.695905 4.389559 8.173125 25 H 3.700442 2.546116 6.562427 4.109025 7.098695 26 H 4.164648 7.940796 3.698957 2.077685 4.451669 27 H 4.498224 7.432654 2.576235 2.085153 4.027102 28 H 8.130990 8.668321 5.469926 6.579255 3.209344 29 H 8.754873 10.030868 5.339766 6.948681 3.097055 30 H 8.871557 9.556838 4.669276 6.925647 2.521426 31 H 4.571503 5.098249 3.463042 2.972172 3.601428 32 H 4.669827 5.926059 2.936806 2.768030 4.168092 33 H 4.398875 4.299745 4.534502 3.403208 5.245616 34 H 2.471052 7.025541 5.715770 2.120264 6.127437 35 H 4.275098 7.162690 4.594782 2.899779 3.793380 6 7 8 9 10 6 N 0.000000 7 C 6.571157 0.000000 8 C 6.683000 1.539417 0.000000 9 C 3.778475 5.901708 5.124521 0.000000 10 C 2.431276 8.061772 8.335489 5.708595 0.000000 11 C 4.760494 3.954435 3.219771 3.022168 6.073438 12 C 1.350175 7.161475 7.229782 4.209202 1.500306 13 C 2.754271 6.859233 6.441865 2.569478 3.665611 14 C 5.650727 2.544033 1.499960 3.725727 7.538341 15 C 4.744537 3.490391 2.593972 2.562525 6.551027 16 C 2.410076 6.110439 5.663671 1.506119 4.204976 17 C 4.942167 4.716420 3.918561 2.469033 7.225041 18 C 1.328868 6.013169 5.876157 2.534845 3.636640 19 H 8.045148 1.954902 3.212450 7.794029 9.217194 20 H 4.576388 8.154554 7.600129 3.997985 4.652959 21 H 4.727336 7.836517 7.045650 2.832435 5.565255 22 H 6.569821 1.102502 2.174730 6.074273 8.232299 23 H 5.771761 1.101842 2.174348 5.569952 7.078801 24 H 7.627833 2.150773 1.095295 5.819733 9.377737 25 H 6.972601 2.150422 1.094646 5.309184 8.407096 26 H 4.192584 6.632542 5.829889 1.094270 6.246612 27 H 4.569640 6.270014 5.318803 1.091868 6.212318 28 H 2.670199 7.643199 8.111369 6.146913 1.094561 29 H 2.775468 8.894045 9.162893 6.187169 1.096560 30 H 3.342126 8.556557 8.783256 6.184436 1.090732 31 H 3.990990 4.097424 3.760639 3.245552 5.093653 32 H 5.013090 5.009769 4.129121 2.797312 6.205199 33 H 5.696956 3.599321 2.833877 4.064779 6.845760 34 H 5.126602 5.713390 4.966433 2.726113 7.490218 35 H 2.053057 5.770437 5.666359 2.753779 4.483204 11 12 13 14 15 11 C 0.000000 12 C 4.849187 0.000000 13 C 3.538895 2.300132 0.000000 14 C 2.568860 6.289541 5.351777 0.000000 15 C 1.497690 5.223426 4.037234 1.372037 0.000000 16 C 3.237913 2.704850 1.414862 4.406450 3.193258 17 C 3.693304 5.823520 4.795140 2.454898 2.294036 18 C 3.991116 2.269656 2.373326 4.672547 3.723341 19 H 5.573053 8.543044 8.482306 4.465911 5.373113 20 H 4.403332 3.707974 2.000970 6.668112 5.306049 21 H 4.029070 4.302082 2.062214 5.924446 4.569982 22 H 4.622561 7.340017 7.203432 2.801934 3.869036 23 H 3.509711 6.266952 6.149183 2.786241 3.324834 24 H 4.161808 8.241478 7.380150 2.144452 3.395577 25 H 2.904860 7.325721 6.380170 2.132265 2.778815 26 H 4.068032 4.765422 3.281182 4.356714 3.392043 27 H 2.903624 4.737339 2.696163 4.030837 2.791497 28 H 6.184967 2.141230 4.343017 7.451665 6.616133 29 H 6.951203 2.135864 4.257083 8.274627 7.296041 30 H 6.303827 2.145281 3.859626 8.056174 6.997392 31 H 1.095057 3.976467 3.067529 3.175460 2.150303 32 H 1.093914 4.928230 3.183412 3.372760 2.164685 33 H 1.091582 5.735388 4.529245 2.714439 2.131501 34 H 4.631551 6.088281 5.109766 3.524688 3.315339 35 H 4.365232 3.247821 3.380406 4.411298 3.719530 16 17 18 19 20 16 C 0.000000 17 C 3.488242 0.000000 18 C 1.396415 3.686720 0.000000 19 H 7.871594 6.657228 7.690887 0.000000 20 H 3.308922 6.369742 4.371416 9.657378 0.000000 21 H 2.741083 5.250371 4.065643 9.536420 1.689298 22 H 6.293028 4.558217 6.003974 2.357698 8.685764 23 H 5.526692 4.789510 5.369590 2.359598 7.441958 24 H 6.528259 4.293777 6.749991 3.452186 8.522369 25 H 5.814481 4.545123 6.211512 3.448312 7.277521 26 H 2.178708 2.494000 2.919881 8.562944 4.668938 27 H 2.165639 3.151395 3.440505 8.123994 3.574279 28 H 4.687346 7.354964 3.929263 8.635963 5.464507 29 H 4.699229 7.689785 4.009354 10.091479 5.254166 30 H 4.704181 7.898008 4.410306 9.641990 4.365064 31 H 2.937572 4.142374 3.475138 5.591565 4.080766 32 H 3.132476 4.033565 4.200098 6.615440 3.671383 33 H 4.322486 4.415070 5.011840 4.999574 5.160262 34 H 3.750486 1.081529 3.855393 7.632912 6.714847 35 H 2.160330 3.133092 1.091873 7.488834 5.373659 21 22 23 24 25 21 H 0.000000 22 H 8.282668 0.000000 23 H 7.308729 1.777693 0.000000 24 H 7.840125 2.503157 3.065348 0.000000 25 H 6.827019 3.065244 2.508520 1.753333 0.000000 26 H 3.334801 6.668128 6.390187 6.403847 6.128506 27 H 2.201977 6.595564 5.966851 5.985158 5.303825 28 H 6.336116 7.770662 6.627450 9.154470 8.228912 29 H 6.066248 8.969909 7.946211 10.175071 9.307839 30 H 5.559856 8.846134 7.541267 9.851619 8.724371 31 H 4.063222 4.719544 3.382504 4.804660 3.529239 32 H 3.165208 5.671167 4.600772 4.966678 3.724843 33 H 4.901682 4.462424 3.249467 3.743719 2.192293 34 H 5.481435 5.444693 5.782399 5.263782 5.617718 35 H 4.858819 5.575960 5.264816 6.434670 6.181946 26 27 28 29 30 26 H 0.000000 27 H 1.761258 0.000000 28 H 6.734522 6.725600 0.000000 29 H 6.560813 6.755190 1.758800 0.000000 30 H 6.797700 6.521703 1.792026 1.781653 0.000000 31 H 4.319420 3.327435 5.145649 6.020859 5.318632 32 H 3.827426 2.310789 6.495751 7.044857 6.326684 33 H 5.079656 3.854662 6.862937 7.786994 7.003069 34 H 2.292047 3.479452 7.692642 7.813205 8.219710 35 H 2.890560 3.809842 4.623129 4.750491 5.354480 31 32 33 34 35 31 H 0.000000 32 H 1.764383 0.000000 33 H 1.769558 1.767301 0.000000 34 H 5.017217 4.839016 5.425815 0.000000 35 H 3.997970 4.708456 5.341882 3.175221 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.819810 -1.424894 -1.114116 2 8 0 4.563273 2.753179 0.414547 3 7 0 -2.924462 -0.878417 2.146212 4 7 0 0.541811 -1.506249 -0.036647 5 7 0 -3.627290 0.646694 0.566832 6 7 0 -2.738701 0.749724 -1.644734 7 6 0 3.546391 1.964185 -0.160548 8 6 0 3.536743 0.656390 0.651477 9 6 0 -0.866764 -1.933106 0.246073 10 6 0 -4.465693 2.325746 -0.977833 11 6 0 0.542956 0.263593 1.769458 12 6 0 -3.554395 1.177743 -0.657609 13 6 0 -2.817593 -0.379971 0.865958 14 6 0 2.492642 -0.322651 0.202907 15 6 0 1.213030 -0.496359 0.666485 16 6 0 -1.872497 -0.858100 -0.072137 17 6 0 1.262729 -2.077220 -0.995143 18 6 0 -1.921458 -0.249047 -1.327778 19 1 0 4.617284 3.596628 -0.060746 20 1 0 -3.705768 -0.478853 2.656279 21 1 0 -2.831837 -1.876083 2.285173 22 1 0 3.742167 1.740912 -1.222307 23 1 0 2.557460 2.446294 -0.100211 24 1 0 4.533991 0.207515 0.590841 25 1 0 3.374784 0.907601 1.704526 26 1 0 -1.018307 -2.844321 -0.340569 27 1 0 -0.892108 -2.216611 1.300188 28 1 0 -3.897697 3.145564 -1.428768 29 1 0 -5.209898 2.011022 -1.719150 30 1 0 -4.980367 2.673243 -0.081143 31 1 0 -0.136560 1.023180 1.368916 32 1 0 -0.042771 -0.386199 2.426226 33 1 0 1.293610 0.769338 2.379615 34 1 0 0.884748 -2.876836 -1.617598 35 1 0 -1.247933 -0.579013 -2.121297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862600 0.2046240 0.1852623 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7545226336 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1159.70582084 A.U. after 11 cycles Convg = 0.3232D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000095110 RMS 0.000021236 Step number 50 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 7.67D-02 DXMaxT set to 2.30D-01 Eigenvalues --- 0.00000 0.00048 0.00148 0.00271 0.00339 Eigenvalues --- 0.00676 0.00736 0.01058 0.01323 0.01447 Eigenvalues --- 0.01514 0.01784 0.01805 0.02048 0.02097 Eigenvalues --- 0.02229 0.02342 0.02479 0.02868 0.03479 Eigenvalues --- 0.03609 0.04090 0.04584 0.05380 0.05596 Eigenvalues --- 0.06005 0.06091 0.06422 0.07176 0.07411 Eigenvalues --- 0.07528 0.07733 0.09303 0.10249 0.10380 Eigenvalues --- 0.12206 0.13368 0.13922 0.15110 0.15690 Eigenvalues --- 0.15903 0.15937 0.16021 0.16045 0.16112 Eigenvalues --- 0.16267 0.16294 0.16519 0.17020 0.18235 Eigenvalues --- 0.20510 0.21830 0.22617 0.23149 0.23845 Eigenvalues --- 0.24333 0.24793 0.24964 0.25192 0.25401 Eigenvalues --- 0.26043 0.27116 0.27876 0.28756 0.30890 Eigenvalues --- 0.32454 0.33848 0.34056 0.34305 0.34434 Eigenvalues --- 0.34494 0.34524 0.34556 0.34689 0.34697 Eigenvalues --- 0.34712 0.34743 0.34836 0.35029 0.35206 Eigenvalues --- 0.35641 0.35972 0.39079 0.41009 0.41330 Eigenvalues --- 0.42421 0.44023 0.44457 0.48427 0.50542 Eigenvalues --- 0.51027 0.51343 0.52208 0.52916 0.54519 Eigenvalues --- 0.55722 0.61215 0.62460 0.681271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.465 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56171 -0.88930 0.33230 -0.07453 0.17573 DIIS coeff's: -0.03514 -0.00575 -0.06502 Cosine: 0.978 > 0.500 Length: 1.258 GDIIS step was calculated using 8 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00310743 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30379 -0.00002 0.00009 0.00003 0.00013 3.30392 R2 3.19816 0.00000 -0.00000 0.00000 -0.00000 3.19816 R3 2.66397 -0.00000 -0.00002 0.00001 -0.00000 2.66397 R4 1.83238 -0.00000 -0.00001 0.00001 -0.00000 1.83237 R5 2.60407 -0.00000 0.00013 -0.00010 0.00003 2.60409 R6 1.91810 -0.00002 0.00001 -0.00006 -0.00005 1.91805 R7 1.91155 -0.00001 0.00003 -0.00007 -0.00004 1.91150 R8 2.83221 0.00002 0.00003 -0.00011 -0.00008 2.83212 R9 2.64886 0.00004 0.00007 0.00002 0.00008 2.64894 R10 2.51017 -0.00003 -0.00005 -0.00005 -0.00010 2.51007 R11 2.52587 -0.00003 0.00003 -0.00004 -0.00001 2.52586 R12 2.53472 0.00002 -0.00004 -0.00002 -0.00006 2.53466 R13 2.55146 0.00004 0.00000 0.00002 0.00002 2.55148 R14 2.51120 -0.00004 0.00000 -0.00003 -0.00002 2.51117 R15 2.90908 0.00001 -0.00000 0.00013 0.00013 2.90920 R16 2.08343 -0.00000 -0.00000 -0.00002 -0.00002 2.08340 R17 2.08218 0.00001 0.00001 0.00003 0.00004 2.08222 R18 2.83451 -0.00002 -0.00004 -0.00012 -0.00016 2.83436 R19 2.06981 -0.00000 0.00001 -0.00004 -0.00002 2.06978 R20 2.06858 0.00000 -0.00003 0.00001 -0.00003 2.06855 R21 2.84615 -0.00005 -0.00001 -0.00014 -0.00015 2.84600 R22 2.06787 0.00001 0.00001 0.00005 0.00006 2.06793 R23 2.06333 -0.00001 0.00002 -0.00001 0.00001 2.06334 R24 2.83517 -0.00001 0.00001 -0.00004 -0.00003 2.83514 R25 2.06842 -0.00001 -0.00000 -0.00002 -0.00002 2.06840 R26 2.07220 0.00001 0.00001 0.00001 0.00001 2.07221 R27 2.06118 0.00000 0.00000 0.00000 0.00001 2.06119 R28 2.83022 -0.00005 0.00011 -0.00009 0.00002 2.83025 R29 2.06936 0.00004 -0.00000 0.00013 0.00013 2.06948 R30 2.06720 -0.00004 -0.00008 -0.00006 -0.00014 2.06706 R31 2.06279 -0.00002 0.00001 -0.00002 -0.00001 2.06278 R32 2.67370 -0.00000 -0.00004 0.00004 0.00000 2.67370 R33 2.59277 0.00002 0.00012 -0.00006 0.00006 2.59284 R34 2.63884 0.00002 -0.00000 -0.00000 -0.00001 2.63884 R35 2.04379 0.00000 0.00004 -0.00003 0.00001 2.04380 R36 2.06334 0.00001 0.00003 -0.00004 -0.00001 2.06333 A1 1.58868 -0.00001 -0.00004 -0.00002 -0.00006 1.58862 A2 1.90398 0.00000 0.00000 0.00006 0.00007 1.90405 A3 1.96511 -0.00000 -0.00011 0.00020 0.00009 1.96520 A4 2.06835 -0.00001 -0.00021 0.00023 0.00002 2.06837 A5 1.97110 -0.00000 -0.00003 0.00015 0.00011 1.97121 A6 2.16593 0.00008 0.00006 0.00000 0.00006 2.16599 A7 2.12207 -0.00006 -0.00004 -0.00001 -0.00006 2.12201 A8 1.99518 -0.00002 -0.00001 0.00001 -0.00000 1.99518 A9 2.06630 -0.00000 -0.00003 -0.00002 -0.00005 2.06625 A10 2.02130 -0.00001 0.00002 0.00003 0.00004 2.02135 A11 1.83880 0.00000 -0.00005 0.00009 0.00004 1.83884 A12 1.95857 0.00000 -0.00001 0.00019 0.00018 1.95875 A13 1.96080 0.00001 -0.00000 -0.00003 -0.00003 1.96077 A14 1.91459 0.00000 0.00007 -0.00006 0.00001 1.91460 A15 1.91474 -0.00002 0.00003 -0.00020 -0.00018 1.91457 A16 1.87625 0.00000 -0.00003 -0.00000 -0.00003 1.87622 A17 1.98353 -0.00001 0.00005 -0.00016 -0.00011 1.98343 A18 1.88941 0.00001 0.00004 0.00016 0.00020 1.88961 A19 1.88958 -0.00001 -0.00014 -0.00011 -0.00025 1.88933 A20 1.92807 0.00000 0.00008 0.00010 0.00018 1.92825 A21 1.91186 0.00001 -0.00006 0.00001 -0.00005 1.91181 A22 1.85669 -0.00000 0.00002 0.00001 0.00003 1.85672 A23 1.96541 0.00005 0.00021 -0.00013 0.00008 1.96548 A24 1.84024 -0.00004 0.00005 -0.00009 -0.00004 1.84020 A25 1.85238 0.00002 -0.00000 0.00015 0.00015 1.85254 A26 1.96992 0.00000 -0.00024 0.00025 0.00001 1.96994 A27 1.95390 -0.00002 0.00015 -0.00010 0.00006 1.95396 A28 1.87354 -0.00001 -0.00018 -0.00009 -0.00027 1.87327 A29 1.92394 -0.00000 0.00004 -0.00002 0.00003 1.92396 A30 1.91443 0.00000 -0.00002 -0.00001 -0.00003 1.91440 A31 1.93363 0.00000 -0.00000 0.00002 0.00002 1.93364 A32 1.86360 -0.00000 0.00004 -0.00001 0.00003 1.86363 A33 1.92296 0.00001 -0.00001 0.00004 0.00002 1.92298 A34 1.90389 -0.00001 -0.00005 -0.00002 -0.00007 1.90382 A35 1.93931 0.00006 0.00004 0.00019 0.00023 1.93954 A36 1.96092 0.00001 0.00024 0.00003 0.00027 1.96119 A37 1.91673 -0.00004 -0.00009 -0.00007 -0.00016 1.91657 A38 1.87484 -0.00005 -0.00013 -0.00015 -0.00028 1.87456 A39 1.88578 -0.00001 -0.00010 -0.00012 -0.00022 1.88556 A40 1.88371 0.00002 0.00002 0.00011 0.00013 1.88384 A41 2.18553 0.00001 0.00000 0.00002 0.00002 2.18555 A42 2.05602 0.00001 -0.00000 0.00002 0.00001 2.05603 A43 2.04146 -0.00002 0.00000 -0.00004 -0.00004 2.04143 A44 2.02332 0.00001 0.00012 -0.00006 0.00006 2.02337 A45 2.14786 0.00000 -0.00017 0.00007 -0.00011 2.14775 A46 2.11067 -0.00001 0.00005 0.00001 0.00006 2.11073 A47 2.10196 0.00004 0.00005 -0.00004 0.00001 2.10197 A48 1.92755 0.00001 -0.00000 0.00002 0.00001 1.92757 A49 2.25336 -0.00005 -0.00004 0.00000 -0.00004 2.25332 A50 2.11853 0.00010 0.00022 0.00016 0.00038 2.11891 A51 1.94801 -0.00001 -0.00003 -0.00001 -0.00005 1.94796 A52 2.21662 -0.00008 -0.00019 -0.00015 -0.00033 2.21628 A53 2.14978 0.00001 -0.00007 -0.00010 -0.00017 2.14960 A54 2.12316 -0.00002 0.00007 0.00008 0.00014 2.12330 A55 2.01017 0.00001 -0.00000 0.00003 0.00003 2.01020 A56 1.96533 0.00003 0.00008 0.00001 0.00009 1.96543 A57 2.17252 -0.00002 -0.00010 -0.00003 -0.00013 2.17239 A58 2.14530 -0.00001 0.00001 0.00003 0.00004 2.14533 A59 2.16983 -0.00000 -0.00001 -0.00005 -0.00006 2.16977 A60 2.01878 0.00001 0.00001 0.00001 0.00002 2.01880 A61 2.09445 -0.00000 0.00001 0.00004 0.00005 2.09450 D1 -3.12328 0.00001 -0.00014 0.00078 0.00064 -3.12264 D2 -0.00608 -0.00001 0.00001 -0.00013 -0.00012 -0.00620 D3 0.00357 0.00001 -0.00007 0.00008 0.00001 0.00358 D4 -3.12900 0.00000 0.00051 -0.00021 0.00030 -3.12870 D5 3.14027 -0.00001 -0.00161 -0.00218 -0.00379 3.13648 D6 1.05768 -0.00002 -0.00166 -0.00227 -0.00392 1.05375 D7 -1.05893 -0.00003 -0.00161 -0.00238 -0.00399 -1.06292 D8 0.14278 0.00001 0.00047 -0.00058 -0.00011 0.14266 D9 -3.05407 0.00002 0.00037 -0.00032 0.00004 -3.05403 D10 2.49788 -0.00001 0.00003 0.00015 0.00019 2.49807 D11 -0.69897 0.00000 -0.00007 0.00041 0.00034 -0.69863 D12 1.16177 0.00003 -0.00064 0.00207 0.00143 1.16320 D13 -2.96618 0.00003 -0.00077 0.00224 0.00146 -2.96471 D14 -0.98183 0.00001 -0.00096 0.00217 0.00121 -0.98062 D15 -1.98348 0.00003 -0.00047 0.00268 0.00221 -1.98128 D16 0.17175 0.00003 -0.00060 0.00284 0.00224 0.17399 D17 2.15610 0.00001 -0.00079 0.00277 0.00199 2.15808 D18 -0.01634 0.00000 0.00022 0.00034 0.00056 -0.01578 D19 3.13358 0.00000 0.00004 0.00048 0.00052 3.13410 D20 3.12868 0.00000 0.00006 -0.00023 -0.00016 3.12852 D21 -0.00459 0.00000 -0.00012 -0.00008 -0.00020 -0.00479 D22 -3.13844 -0.00001 -0.00003 -0.00057 -0.00060 -3.13903 D23 -0.00570 -0.00000 -0.00061 -0.00028 -0.00089 -0.00659 D24 -0.00017 -0.00001 0.00012 -0.00002 0.00011 -0.00007 D25 3.13256 -0.00000 -0.00045 0.00027 -0.00018 3.13238 D26 0.02080 -0.00000 -0.00023 0.00007 -0.00016 0.02064 D27 -3.14125 -0.00001 -0.00017 -0.00023 -0.00040 3.14154 D28 3.12937 0.00001 -0.00031 0.00015 -0.00016 3.12921 D29 0.04176 0.00000 -0.00020 -0.00011 -0.00031 0.04145 D30 -0.04437 -0.00001 0.00046 -0.00021 0.00026 -0.04411 D31 3.11753 0.00001 0.00040 0.00009 0.00049 3.11802 D32 0.00544 0.00001 -0.00027 0.00039 0.00012 0.00556 D33 -3.11957 -0.00001 -0.00037 0.00017 -0.00020 -3.11977 D34 3.12517 -0.00000 -0.00042 -0.00092 -0.00134 3.12382 D35 -1.00910 -0.00000 -0.00025 -0.00078 -0.00103 -1.01013 D36 0.99689 -0.00000 -0.00028 -0.00075 -0.00103 0.99586 D37 -1.04643 0.00000 -0.00042 -0.00067 -0.00110 -1.04753 D38 1.10249 0.00001 -0.00026 -0.00053 -0.00079 1.10170 D39 3.10848 0.00000 -0.00028 -0.00050 -0.00078 3.10770 D40 1.01085 -0.00000 -0.00041 -0.00083 -0.00123 1.00961 D41 -3.12341 0.00000 -0.00024 -0.00069 -0.00093 -3.12434 D42 -1.11743 -0.00000 -0.00026 -0.00065 -0.00092 -1.11835 D43 1.48699 -0.00000 -0.00180 0.00230 0.00049 1.48748 D44 -1.62514 0.00001 -0.00198 0.00339 0.00141 -1.62373 D45 -0.64061 -0.00001 -0.00195 0.00212 0.00017 -0.64044 D46 2.53044 0.00000 -0.00213 0.00321 0.00109 2.53153 D47 -2.68033 -0.00002 -0.00199 0.00205 0.00006 -2.68027 D48 0.49073 -0.00000 -0.00217 0.00315 0.00098 0.49170 D49 -2.18650 -0.00004 -0.00162 -0.00142 -0.00304 -2.18954 D50 0.94139 -0.00003 -0.00165 -0.00126 -0.00290 0.93848 D51 2.01540 -0.00002 -0.00167 -0.00138 -0.00305 2.01235 D52 -1.13989 -0.00001 -0.00169 -0.00122 -0.00291 -1.14281 D53 -0.10088 0.00000 -0.00137 -0.00138 -0.00275 -0.10364 D54 3.02701 0.00001 -0.00140 -0.00122 -0.00261 3.02439 D55 2.28232 0.00001 0.00045 0.00018 0.00064 2.28296 D56 -0.87802 0.00000 0.00051 -0.00009 0.00042 -0.87760 D57 -1.95363 0.00001 0.00052 0.00016 0.00067 -1.95296 D58 1.16921 -0.00000 0.00058 -0.00012 0.00046 1.16966 D59 0.14922 0.00000 0.00044 0.00014 0.00058 0.14979 D60 -3.01113 -0.00001 0.00050 -0.00014 0.00036 -3.01077 D61 -1.35766 -0.00001 -0.00586 -0.00157 -0.00742 -1.36508 D62 1.77424 -0.00001 -0.00564 -0.00173 -0.00737 1.76687 D63 0.74342 -0.00001 -0.00582 -0.00160 -0.00743 0.73600 D64 -2.40786 -0.00002 -0.00561 -0.00177 -0.00738 -2.41524 D65 2.84013 -0.00001 -0.00570 -0.00149 -0.00719 2.83294 D66 -0.31115 -0.00001 -0.00548 -0.00166 -0.00714 -0.31829 D67 -0.02871 0.00000 0.00044 0.00015 0.00059 -0.02812 D68 3.12578 -0.00001 0.00046 -0.00001 0.00045 3.12623 D69 3.05495 0.00002 0.00033 0.00042 0.00075 3.05570 D70 -0.07375 0.00001 0.00035 0.00027 0.00062 -0.07313 D71 0.00702 0.00001 0.00006 0.00014 0.00020 0.00722 D72 -3.12567 0.00001 -0.00014 0.00029 0.00015 -3.12552 D73 3.12150 -0.00001 0.00022 -0.00087 -0.00065 3.12085 D74 -0.01119 -0.00001 0.00002 -0.00071 -0.00069 -0.01188 D75 -3.07869 -0.00002 -0.00009 -0.00057 -0.00066 -3.07936 D76 0.04565 0.00001 0.00001 -0.00034 -0.00033 0.04531 D77 0.05023 -0.00001 -0.00011 -0.00043 -0.00054 0.04969 D78 -3.10862 0.00002 -0.00001 -0.00019 -0.00020 -3.10883 Item Value Threshold Converged? Maximum Force 0.000095 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.018886 0.010000 NO RMS Displacement 0.003107 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.779080 0.000000 3 N 6.629593 8.502974 0.000000 4 N 2.521311 5.874572 4.145607 0.000000 5 N 6.977987 8.459953 2.305318 4.731886 0.000000 6 N 5.989872 7.843521 4.129931 4.293271 2.385643 7 C 3.595088 1.409712 7.437290 4.591356 7.331441 8 C 2.821885 2.346668 6.811741 3.757613 7.167995 9 C 3.962183 7.173431 2.992442 1.498696 3.791801 10 C 8.195082 9.146222 4.733070 6.376012 2.430656 11 C 4.043552 4.916860 3.676060 2.529026 4.362838 12 C 6.899589 8.337883 3.533547 4.936845 1.336625 13 C 6.066485 8.032026 1.378028 3.657320 1.341282 14 C 1.748360 3.713826 5.785575 2.294375 6.209685 15 C 2.571955 4.673185 4.414351 1.401761 4.977541 16 C 4.839170 7.394343 2.455163 2.500008 2.398342 17 C 1.692391 6.017669 5.370658 1.328270 5.811035 18 C 4.886682 7.351325 3.670240 3.050961 2.702243 19 H 5.436385 0.969651 9.046568 6.530160 8.781294 20 H 7.597959 9.160739 1.014991 5.134728 2.374746 21 H 6.611734 8.924783 1.011525 4.112747 3.154379 22 H 3.299932 2.092525 7.917565 4.710768 7.662968 23 H 4.009698 2.093421 6.794752 4.435413 6.476425 24 H 2.917300 2.552691 7.700997 4.389847 8.176575 25 H 3.700398 2.545515 6.568349 4.109072 7.103642 26 H 4.164630 7.940080 3.696913 2.077637 4.450746 27 H 4.498864 7.431279 2.576018 2.085232 4.026944 28 H 8.131275 8.668897 5.470204 6.580381 3.209525 29 H 8.753092 10.030354 5.339427 6.948475 3.096785 30 H 8.872324 9.559091 4.669417 6.926844 2.521482 31 H 4.570776 5.088499 3.475403 2.975733 3.613507 32 H 4.670805 5.926584 2.937862 2.766500 4.166908 33 H 4.398909 4.301711 4.540251 3.402555 5.254188 34 H 2.470976 7.025549 5.715049 2.120240 6.125907 35 H 4.270039 7.156284 4.594769 2.897483 3.793441 6 7 8 9 10 6 N 0.000000 7 C 6.568161 0.000000 8 C 6.681746 1.539484 0.000000 9 C 3.778449 5.900627 5.124459 0.000000 10 C 2.431243 8.062551 8.338000 5.708531 0.000000 11 C 4.762470 3.952963 3.219317 3.022751 6.078417 12 C 1.350183 7.161292 7.231389 4.209124 1.500291 13 C 2.754215 6.860322 6.444781 2.569289 3.665547 14 C 5.649779 2.543932 1.499878 3.725741 7.540331 15 C 4.744529 3.489662 2.593899 2.562567 6.553473 16 C 2.410023 6.109179 5.663910 1.506039 4.204941 17 C 4.940070 4.716012 3.918454 2.468907 7.224063 18 C 1.328856 6.009386 5.873900 2.534873 3.636628 19 H 8.042211 1.954945 3.212556 7.793202 9.218641 20 H 4.576489 8.158180 7.605732 3.997582 4.653131 21 H 4.727326 7.838260 7.049182 2.831666 5.565262 22 H 6.566320 1.102490 2.174788 6.073723 8.232044 23 H 5.768190 1.101864 2.174295 5.567509 7.079314 24 H 7.626283 2.150973 1.095281 5.820139 9.379881 25 H 6.972550 2.150284 1.094631 5.309371 8.411247 26 H 4.193299 6.631888 5.829743 1.094300 6.246321 27 H 4.569477 6.268786 5.318847 1.091872 6.212132 28 H 2.670025 7.644211 8.114032 6.147249 1.094549 29 H 2.775592 8.893678 9.164197 6.186662 1.096567 30 H 3.342098 8.558919 8.787386 6.184436 1.090736 31 H 3.997673 4.089333 3.755083 3.252022 5.102710 32 H 5.008873 5.009949 4.131897 2.793918 6.203263 33 H 5.702342 3.602528 2.835224 4.063899 6.855658 34 H 5.124198 5.713029 4.966316 2.726002 7.488102 35 H 2.053055 5.764152 5.661381 2.753933 4.483180 11 12 13 14 15 11 C 0.000000 12 C 4.853476 0.000000 13 C 3.544036 2.300065 0.000000 14 C 2.568686 6.290878 5.354200 0.000000 15 C 1.497702 5.225327 4.039989 1.372070 0.000000 16 C 3.240264 2.704821 1.414863 4.406699 3.193998 17 C 3.693458 5.822427 4.794967 2.454874 2.294028 18 C 3.991876 2.269684 2.373347 4.670658 3.722359 19 H 5.572219 8.543342 8.484057 4.465868 5.372768 20 H 4.410119 3.708100 2.001019 6.672422 5.310162 21 H 4.033751 4.302093 2.062220 5.927079 4.572589 22 H 4.621710 7.339123 7.204156 2.802317 3.868884 23 H 3.507377 6.266172 6.149094 2.785453 3.323093 24 H 4.161698 8.242859 7.383261 2.144498 3.395825 25 H 2.904515 7.328742 6.384300 2.132145 2.778838 26 H 4.068409 4.765244 3.280042 4.356647 3.391982 27 H 2.903216 4.737153 2.696074 4.030948 2.791247 28 H 6.189673 2.141227 4.343177 7.453985 6.618789 29 H 6.955637 2.135832 4.256707 8.275451 7.297615 30 H 6.309868 2.145282 3.859650 8.059386 7.000776 31 H 1.095124 3.986024 3.079802 3.172961 2.150529 32 H 1.093840 4.925606 3.182007 3.374373 2.164830 33 H 1.091575 5.743445 4.535360 2.714870 2.131390 34 H 4.631803 6.086276 5.108537 3.524657 3.315354 35 H 4.363964 3.247846 3.380436 4.406986 3.716567 16 17 18 19 20 16 C 0.000000 17 C 3.487214 0.000000 18 C 1.396412 3.684300 0.000000 19 H 7.870674 6.656702 7.687205 0.000000 20 H 3.308905 6.370351 4.371508 9.662270 0.000000 21 H 2.740910 5.250251 4.065618 9.539093 1.689320 22 H 6.291792 4.558386 6.000054 2.356536 8.688741 23 H 5.524269 4.787939 5.364981 2.361013 7.444252 24 H 6.528673 4.293983 6.747639 3.451970 8.528443 25 H 5.815536 4.545068 6.210220 3.448686 7.284720 26 H 2.178671 2.494010 2.921048 8.562445 4.666733 27 H 2.165611 3.152010 3.440431 8.123073 3.574022 28 H 4.687537 7.354676 3.929267 8.637439 5.464905 29 H 4.698893 7.687575 4.009287 10.091740 5.253990 30 H 4.704227 7.897672 4.410337 9.645398 4.365350 31 H 2.946624 4.144622 3.481228 5.583100 4.093426 32 H 3.128855 4.032828 4.195295 6.616566 3.673287 33 H 4.325421 4.414461 5.014685 5.004021 5.167623 34 H 3.749051 1.081534 3.853082 7.632341 6.713948 35 H 2.160352 3.129381 1.091868 7.482453 5.373735 21 22 23 24 25 21 H 0.000000 22 H 8.284141 0.000000 23 H 7.308995 1.777681 0.000000 24 H 7.844253 2.503083 3.065430 0.000000 25 H 6.831739 3.065133 2.508577 1.753329 0.000000 26 H 3.331962 6.668175 6.388304 6.404039 6.128401 27 H 2.201925 6.595025 5.963982 5.986061 5.303921 28 H 6.336331 7.770697 6.628365 9.156702 8.233034 29 H 6.065874 8.968358 7.945735 10.175858 9.310936 30 H 5.560006 8.847354 7.543284 9.855511 8.730285 31 H 4.074280 4.712954 3.373092 4.799718 3.523377 32 H 3.166226 5.671282 4.598730 4.970695 3.728829 33 H 4.904760 4.465922 3.253766 3.744065 2.192969 34 H 5.480092 5.444920 5.780850 5.263951 5.617649 35 H 4.858778 5.569595 5.257937 6.429498 6.177906 26 27 28 29 30 26 H 0.000000 27 H 1.761112 0.000000 28 H 6.734994 6.725555 0.000000 29 H 6.559986 6.754838 1.758819 0.000000 30 H 6.797130 6.521559 1.792033 1.781619 0.000000 31 H 4.325961 3.332782 5.152910 6.029943 5.328568 32 H 3.824098 2.307405 6.493715 7.042481 6.325821 33 H 5.078145 3.851384 6.873415 7.795984 7.014196 34 H 2.292157 3.480267 7.691414 7.809747 8.218016 35 H 2.892832 3.809844 4.623083 4.750463 5.354491 31 32 33 34 35 31 H 0.000000 32 H 1.764198 0.000000 33 H 1.769465 1.767321 0.000000 34 H 5.020523 4.837780 5.425034 0.000000 35 H 4.001076 4.702885 5.342372 3.172503 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.818888 -1.423768 -1.116848 2 8 0 4.562581 2.752939 0.417513 3 7 0 -2.927756 -0.882175 2.144173 4 7 0 0.541953 -1.505988 -0.037117 5 7 0 -3.629251 0.645203 0.566355 6 7 0 -2.736434 0.753350 -1.643277 7 6 0 3.546087 1.964030 -0.158380 8 6 0 3.538236 0.654614 0.651174 9 6 0 -0.866726 -1.932275 0.245713 10 6 0 -4.466632 2.326031 -0.976921 11 6 0 0.546076 0.261235 1.771993 12 6 0 -3.554524 1.178623 -0.656938 13 6 0 -2.819160 -0.381242 0.865020 14 6 0 2.493583 -0.323671 0.202517 15 6 0 1.214300 -0.497508 0.667050 16 6 0 -1.872085 -0.856973 -0.072299 17 6 0 1.261617 -2.075541 -0.997323 18 6 0 -1.918925 -0.245324 -1.326755 19 1 0 4.617796 3.595976 -0.058368 20 1 0 -3.710202 -0.484267 2.653736 21 1 0 -2.834281 -1.879969 2.281473 22 1 0 3.741117 1.742974 -1.220726 23 1 0 2.556684 2.444994 -0.096256 24 1 0 4.535496 0.206110 0.588261 25 1 0 3.377783 0.903992 1.704874 26 1 0 -1.018645 -2.843444 -0.340959 27 1 0 -0.892187 -2.216072 1.299750 28 1 0 -3.898904 3.147171 -1.425753 29 1 0 -5.209314 2.011488 -1.719852 30 1 0 -4.983179 2.671593 -0.080556 31 1 0 -0.127828 1.027034 1.373619 32 1 0 -0.045361 -0.387813 2.424238 33 1 0 1.298367 0.759522 2.386246 34 1 0 0.882779 -2.874072 -1.620658 35 1 0 -1.243639 -0.573174 -2.119647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863016 0.2045815 0.1852448 308 basis functions, 596 primitive gaussians, 308 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7006737235 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1159.70582122 A.U. after 8 cycles Convg = 0.8543D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000059928 RMS 0.000014172 Step number 51 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D-01 RLast= 2.15D-02 DXMaxT set to 2.30D-01 Eigenvalues --- 0.00000 0.00044 0.00141 0.00236 0.00343 Eigenvalues --- 0.00550 0.00715 0.01057 0.01330 0.01442 Eigenvalues --- 0.01512 0.01785 0.01809 0.02051 0.02090 Eigenvalues --- 0.02230 0.02319 0.02459 0.02863 0.03471 Eigenvalues --- 0.03599 0.04092 0.04561 0.05398 0.05684 Eigenvalues --- 0.06002 0.06205 0.06492 0.07183 0.07415 Eigenvalues --- 0.07542 0.07734 0.09315 0.10269 0.10357 Eigenvalues --- 0.12276 0.13414 0.13950 0.14812 0.15699 Eigenvalues --- 0.15910 0.15944 0.16014 0.16040 0.16120 Eigenvalues --- 0.16270 0.16376 0.16465 0.16854 0.18341 Eigenvalues --- 0.21372 0.21969 0.22571 0.23070 0.23599 Eigenvalues --- 0.24320 0.24815 0.24980 0.25277 0.25695 Eigenvalues --- 0.26120 0.26958 0.27605 0.28783 0.31603 Eigenvalues --- 0.32754 0.33865 0.34066 0.34304 0.34428 Eigenvalues --- 0.34497 0.34526 0.34560 0.34663 0.34697 Eigenvalues --- 0.34718 0.34726 0.34785 0.34939 0.35191 Eigenvalues --- 0.35758 0.35995 0.39796 0.41041 0.41693 Eigenvalues --- 0.42381 0.44033 0.44485 0.48556 0.50544 Eigenvalues --- 0.50906 0.51345 0.52090 0.52986 0.55366 Eigenvalues --- 0.56864 0.61211 0.62507 0.682521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.07216 0.16845 -0.38320 0.25218 0.10592 DIIS coeff's: -0.34018 -0.09370 0.03639 -0.01085 0.03014 DIIS coeff's: 0.17466 -0.01197 Cosine: 0.643 > 0.500 Length: 1.433 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00197113 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.30392 -0.00004 0.00012 -0.00021 -0.00009 3.30383 R2 3.19816 0.00001 0.00003 -0.00001 0.00003 3.19818 R3 2.66397 -0.00002 -0.00002 -0.00002 -0.00004 2.66393 R4 1.83237 -0.00000 -0.00001 0.00000 -0.00001 1.83237 R5 2.60409 -0.00002 0.00005 0.00002 0.00007 2.60417 R6 1.91805 -0.00000 -0.00002 0.00001 -0.00001 1.91805 R7 1.91150 0.00000 -0.00000 0.00000 0.00000 1.91151 R8 2.83212 -0.00003 0.00005 -0.00004 0.00001 2.83214 R9 2.64894 -0.00004 0.00006 -0.00010 -0.00004 2.64891 R10 2.51007 0.00000 -0.00010 0.00005 -0.00005 2.51002 R11 2.52586 -0.00003 -0.00005 -0.00002 -0.00007 2.52578 R12 2.53466 0.00004 0.00003 0.00004 0.00006 2.53472 R13 2.55148 0.00003 0.00007 0.00001 0.00008 2.55156 R14 2.51117 -0.00002 -0.00007 -0.00001 -0.00008 2.51110 R15 2.90920 -0.00002 -0.00002 -0.00002 -0.00005 2.90916 R16 2.08340 -0.00001 0.00001 -0.00001 -0.00000 2.08340 R17 2.08222 0.00000 0.00003 -0.00001 0.00001 2.08224 R18 2.83436 0.00001 -0.00003 -0.00001 -0.00004 2.83431 R19 2.06978 0.00000 0.00001 0.00001 0.00003 2.06981 R20 2.06855 0.00002 0.00000 0.00002 0.00002 2.06857 R21 2.84600 -0.00001 -0.00001 -0.00001 -0.00003 2.84598 R22 2.06793 0.00000 -0.00000 0.00000 0.00000 2.06793 R23 2.06334 -0.00001 -0.00001 -0.00003 -0.00004 2.06330 R24 2.83514 0.00000 -0.00002 0.00001 -0.00000 2.83514 R25 2.06840 -0.00000 -0.00001 -0.00001 -0.00002 2.06838 R26 2.07221 0.00001 0.00001 0.00002 0.00003 2.07224 R27 2.06119 0.00000 0.00001 0.00000 0.00001 2.06120 R28 2.83025 -0.00004 0.00003 -0.00011 -0.00008 2.83017 R29 2.06948 0.00002 -0.00002 0.00006 0.00004 2.06953 R30 2.06706 -0.00001 -0.00002 -0.00004 -0.00007 2.06699 R31 2.06278 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 R32 2.67370 -0.00001 -0.00007 0.00003 -0.00004 2.67366 R33 2.59284 -0.00001 0.00006 -0.00003 0.00003 2.59286 R34 2.63884 0.00002 0.00005 0.00002 0.00008 2.63892 R35 2.04380 -0.00000 0.00002 -0.00002 -0.00000 2.04380 R36 2.06333 0.00001 0.00001 0.00001 0.00002 2.06335 A1 1.58862 0.00001 -0.00005 0.00005 0.00000 1.58862 A2 1.90405 -0.00001 0.00002 -0.00007 -0.00005 1.90400 A3 1.96520 -0.00001 -0.00010 -0.00005 -0.00014 1.96506 A4 2.06837 0.00000 -0.00024 0.00005 -0.00018 2.06819 A5 1.97121 -0.00001 -0.00005 -0.00019 -0.00023 1.97098 A6 2.16599 -0.00003 -0.00008 0.00004 -0.00004 2.16595 A7 2.12201 0.00003 0.00009 -0.00009 0.00001 2.12202 A8 1.99518 0.00000 -0.00002 0.00005 0.00003 1.99521 A9 2.06625 0.00001 0.00001 0.00004 0.00005 2.06629 A10 2.02135 -0.00001 -0.00002 -0.00002 -0.00004 2.02131 A11 1.83884 -0.00001 -0.00002 -0.00003 -0.00006 1.83878 A12 1.95875 -0.00000 0.00003 -0.00010 -0.00007 1.95868 A13 1.96077 0.00000 -0.00002 0.00006 0.00005 1.96081 A14 1.91460 0.00001 0.00004 0.00004 0.00009 1.91469 A15 1.91457 -0.00000 -0.00001 -0.00004 -0.00004 1.91452 A16 1.87622 0.00000 -0.00003 0.00007 0.00003 1.87625 A17 1.98343 0.00000 0.00010 -0.00004 0.00006 1.98349 A18 1.88961 0.00000 -0.00001 0.00009 0.00008 1.88969 A19 1.88933 -0.00001 -0.00009 -0.00007 -0.00017 1.88916 A20 1.92825 -0.00000 0.00002 0.00001 0.00002 1.92827 A21 1.91181 0.00001 -0.00002 0.00001 -0.00002 1.91180 A22 1.85672 -0.00000 0.00000 0.00001 0.00001 1.85674 A23 1.96548 -0.00004 -0.00006 -0.00003 -0.00009 1.96539 A24 1.84020 -0.00000 0.00005 -0.00010 -0.00006 1.84014 A25 1.85254 0.00002 -0.00001 -0.00001 -0.00002 1.85252 A26 1.96994 0.00005 -0.00000 0.00035 0.00035 1.97028 A27 1.95396 -0.00002 0.00011 -0.00022 -0.00011 1.95385 A28 1.87327 -0.00001 -0.00010 0.00001 -0.00009 1.87318 A29 1.92396 0.00000 0.00002 0.00001 0.00003 1.92399 A30 1.91440 0.00000 -0.00001 -0.00001 -0.00002 1.91438 A31 1.93364 0.00000 -0.00000 0.00002 0.00002 1.93366 A32 1.86363 -0.00000 0.00002 -0.00005 -0.00003 1.86361 A33 1.92298 0.00000 -0.00001 0.00009 0.00008 1.92306 A34 1.90382 -0.00000 -0.00003 -0.00006 -0.00009 1.90373 A35 1.93954 0.00003 0.00023 -0.00000 0.00022 1.93976 A36 1.96119 -0.00001 0.00001 0.00001 0.00002 1.96121 A37 1.91657 -0.00001 -0.00013 0.00008 -0.00004 1.91652 A38 1.87456 -0.00002 -0.00005 -0.00017 -0.00022 1.87434 A39 1.88556 0.00000 -0.00002 -0.00000 -0.00002 1.88554 A40 1.88384 0.00001 -0.00006 0.00009 0.00003 1.88387 A41 2.18555 0.00000 0.00000 -0.00001 -0.00000 2.18554 A42 2.05603 0.00001 0.00002 0.00005 0.00006 2.05610 A43 2.04143 -0.00001 -0.00002 -0.00004 -0.00006 2.04137 A44 2.02337 0.00000 0.00004 -0.00007 -0.00003 2.02335 A45 2.14775 0.00001 -0.00004 0.00012 0.00007 2.14782 A46 2.11073 -0.00002 0.00000 -0.00004 -0.00004 2.11069 A47 2.10197 0.00006 0.00015 0.00004 0.00019 2.10216 A48 1.92757 -0.00000 -0.00002 0.00003 0.00001 1.92758 A49 2.25332 -0.00006 -0.00013 -0.00008 -0.00021 2.25311 A50 2.11891 0.00000 0.00015 -0.00001 0.00014 2.11905 A51 1.94796 0.00001 0.00000 -0.00002 -0.00002 1.94794 A52 2.21628 -0.00002 -0.00015 0.00003 -0.00012 2.21616 A53 2.14960 -0.00001 0.00010 -0.00002 0.00009 2.14969 A54 2.12330 0.00000 -0.00011 0.00004 -0.00007 2.12324 A55 2.01020 0.00000 0.00001 -0.00002 -0.00002 2.01019 A56 1.96543 -0.00002 0.00008 -0.00010 -0.00002 1.96541 A57 2.17239 0.00001 -0.00010 0.00006 -0.00005 2.17234 A58 2.14533 0.00001 0.00002 0.00005 0.00007 2.14540 A59 2.16977 0.00001 0.00001 0.00004 0.00006 2.16982 A60 2.01880 -0.00001 0.00002 -0.00004 -0.00002 2.01879 A61 2.09450 -0.00001 -0.00003 -0.00001 -0.00003 2.09447 D1 -3.12264 0.00000 -0.00001 0.00010 0.00009 -3.12255 D2 -0.00620 -0.00000 -0.00001 0.00001 -0.00001 -0.00621 D3 0.00358 0.00001 -0.00007 0.00024 0.00017 0.00376 D4 -3.12870 0.00000 0.00012 -0.00008 0.00005 -3.12866 D5 3.13648 -0.00001 -0.00136 -0.00038 -0.00173 3.13475 D6 1.05375 -0.00001 -0.00141 -0.00035 -0.00177 1.05199 D7 -1.06292 -0.00001 -0.00138 -0.00041 -0.00180 -1.06472 D8 0.14266 0.00001 0.00057 -0.00026 0.00032 0.14298 D9 -3.05403 0.00001 0.00057 -0.00008 0.00050 -3.05353 D10 2.49807 -0.00001 0.00014 -0.00056 -0.00042 2.49765 D11 -0.69863 -0.00001 0.00014 -0.00038 -0.00024 -0.69887 D12 1.16320 -0.00002 0.00011 0.00041 0.00052 1.16372 D13 -2.96471 0.00002 0.00010 0.00076 0.00086 -2.96386 D14 -0.98062 0.00002 0.00000 0.00072 0.00072 -0.97990 D15 -1.98128 -0.00002 0.00092 0.00009 0.00101 -1.98026 D16 0.17399 0.00002 0.00091 0.00044 0.00135 0.17534 D17 2.15808 0.00002 0.00082 0.00040 0.00122 2.15930 D18 -0.01578 -0.00000 0.00093 -0.00054 0.00039 -0.01538 D19 3.13410 0.00000 0.00062 0.00014 0.00076 3.13486 D20 3.12852 -0.00000 0.00017 -0.00024 -0.00007 3.12845 D21 -0.00479 0.00000 -0.00014 0.00044 0.00030 -0.00449 D22 -3.13903 -0.00001 -0.00061 -0.00014 -0.00075 -3.13979 D23 -0.00659 -0.00000 -0.00080 0.00017 -0.00063 -0.00721 D24 -0.00007 -0.00001 0.00013 -0.00043 -0.00030 -0.00037 D25 3.13238 -0.00000 -0.00006 -0.00012 -0.00018 3.13221 D26 0.02064 -0.00000 -0.00007 -0.00001 -0.00009 0.02055 D27 3.14154 -0.00001 -0.00018 -0.00008 -0.00026 3.14128 D28 3.12921 0.00001 -0.00007 0.00035 0.00027 3.12948 D29 0.04145 0.00000 -0.00007 0.00017 0.00010 0.04155 D30 -0.04411 -0.00000 0.00003 -0.00007 -0.00005 -0.04416 D31 3.11802 -0.00000 0.00013 -0.00001 0.00012 3.11814 D32 0.00556 0.00001 0.00018 0.00000 0.00018 0.00575 D33 -3.11977 -0.00001 -0.00036 0.00021 -0.00015 -3.11992 D34 3.12382 0.00000 -0.00011 -0.00077 -0.00088 3.12294 D35 -1.01013 0.00000 -0.00003 -0.00072 -0.00075 -1.01088 D36 0.99586 0.00000 -0.00008 -0.00070 -0.00078 0.99508 D37 -1.04753 -0.00000 -0.00006 -0.00089 -0.00095 -1.04848 D38 1.10170 -0.00000 0.00002 -0.00084 -0.00082 1.10088 D39 3.10770 -0.00001 -0.00003 -0.00081 -0.00085 3.10685 D40 1.00961 0.00000 -0.00008 -0.00080 -0.00088 1.00873 D41 -3.12434 0.00000 0.00000 -0.00075 -0.00075 -3.12509 D42 -1.11835 -0.00000 -0.00005 -0.00073 -0.00078 -1.11913 D43 1.48748 -0.00000 -0.00113 -0.00295 -0.00408 1.48340 D44 -1.62373 0.00000 -0.00114 -0.00284 -0.00397 -1.62770 D45 -0.64044 -0.00001 -0.00120 -0.00304 -0.00424 -0.64469 D46 2.53153 -0.00000 -0.00121 -0.00293 -0.00414 2.52739 D47 -2.68027 -0.00001 -0.00120 -0.00307 -0.00426 -2.68453 D48 0.49170 -0.00000 -0.00120 -0.00295 -0.00416 0.48755 D49 -2.18954 0.00001 0.00033 0.00034 0.00067 -2.18888 D50 0.93848 0.00001 0.00026 0.00053 0.00080 0.93928 D51 2.01235 0.00000 0.00032 0.00024 0.00056 2.01291 D52 -1.14281 0.00000 0.00025 0.00044 0.00069 -1.14212 D53 -0.10364 -0.00001 0.00036 0.00014 0.00050 -0.10314 D54 3.02439 -0.00001 0.00030 0.00033 0.00063 3.02502 D55 2.28296 0.00001 0.00025 0.00076 0.00101 2.28397 D56 -0.87760 0.00000 0.00015 0.00070 0.00085 -0.87675 D57 -1.95296 0.00000 0.00028 0.00070 0.00098 -1.95198 D58 1.16966 0.00000 0.00019 0.00064 0.00083 1.17049 D59 0.14979 0.00000 0.00024 0.00063 0.00087 0.15066 D60 -3.01077 -0.00000 0.00015 0.00057 0.00071 -3.01005 D61 -1.36508 0.00001 -0.00134 -0.00083 -0.00216 -1.36724 D62 1.76687 0.00000 -0.00097 -0.00162 -0.00259 1.76428 D63 0.73600 -0.00000 -0.00123 -0.00105 -0.00227 0.73372 D64 -2.41524 -0.00001 -0.00086 -0.00184 -0.00270 -2.41794 D65 2.83294 -0.00000 -0.00138 -0.00087 -0.00225 2.83069 D66 -0.31829 -0.00001 -0.00101 -0.00167 -0.00268 -0.32097 D67 -0.02812 -0.00000 0.00018 -0.00022 -0.00004 -0.02816 D68 3.12623 -0.00000 0.00024 -0.00041 -0.00016 3.12607 D69 3.05570 0.00000 0.00018 -0.00004 0.00015 3.05585 D70 -0.07313 0.00000 0.00025 -0.00022 0.00003 -0.07311 D71 0.00722 0.00000 0.00008 -0.00024 -0.00016 0.00706 D72 -3.12552 0.00001 -0.00026 0.00049 0.00024 -3.12529 D73 3.12085 -0.00000 0.00009 -0.00034 -0.00025 3.12060 D74 -0.01188 0.00001 -0.00025 0.00038 0.00014 -0.01175 D75 -3.07936 -0.00001 -0.00025 -0.00004 -0.00029 -3.07965 D76 0.04531 0.00001 0.00031 -0.00026 0.00006 0.04537 D77 0.04969 -0.00001 -0.00031 0.00014 -0.00017 0.04952 D78 -3.10883 0.00001 0.00025 -0.00007 0.00018 -3.10865 Item Value Threshold Converged? Maximum Force 0.000060 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.009299 0.010000 YES RMS Displacement 0.001971 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.7484 -DE/DX = 0.0 ! ! R2 R(1,17) 1.6924 -DE/DX = 0.0 ! ! R3 R(2,7) 1.4097 -DE/DX = 0.0 ! ! R4 R(2,19) 0.9697 -DE/DX = 0.0 ! ! R5 R(3,13) 1.378 -DE/DX = 0.0 ! ! R6 R(3,20) 1.015 -DE/DX = 0.0 ! ! R7 R(3,21) 1.0115 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4987 -DE/DX = 0.0 ! ! R9 R(4,15) 1.4018 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3283 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3366 -DE/DX = 0.0 ! ! R12 R(5,13) 1.3413 -DE/DX = 0.0 ! ! R13 R(6,12) 1.3502 -DE/DX = 0.0 ! ! R14 R(6,18) 1.3289 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5395 -DE/DX = 0.0 ! ! R16 R(7,22) 1.1025 -DE/DX = 0.0 ! ! R17 R(7,23) 1.1019 -DE/DX = 0.0 ! ! R18 R(8,14) 1.4999 -DE/DX = 0.0 ! ! R19 R(8,24) 1.0953 -DE/DX = 0.0 ! ! R20 R(8,25) 1.0946 -DE/DX = 0.0 ! ! R21 R(9,16) 1.506 -DE/DX = 0.0 ! ! R22 R(9,26) 1.0943 -DE/DX = 0.0 ! ! R23 R(9,27) 1.0919 -DE/DX = 0.0 ! ! R24 R(10,12) 1.5003 -DE/DX = 0.0 ! ! R25 R(10,28) 1.0945 -DE/DX = 0.0 ! ! R26 R(10,29) 1.0966 -DE/DX = 0.0 ! ! R27 R(10,30) 1.0907 -DE/DX = 0.0 ! ! R28 R(11,15) 1.4977 -DE/DX = 0.0 ! ! R29 R(11,31) 1.0951 -DE/DX = 0.0 ! ! R30 R(11,32) 1.0938 -DE/DX = 0.0 ! ! R31 R(11,33) 1.0916 -DE/DX = 0.0 ! ! R32 R(13,16) 1.4149 -DE/DX = 0.0 ! ! R33 R(14,15) 1.3721 -DE/DX = 0.0 ! ! R34 R(16,18) 1.3964 -DE/DX = 0.0 ! ! R35 R(17,34) 1.0815 -DE/DX = 0.0 ! ! R36 R(18,35) 1.0919 -DE/DX = 0.0 ! ! A1 A(14,1,17) 91.0211 -DE/DX = 0.0 ! ! A2 A(7,2,19) 109.0941 -DE/DX = 0.0 ! ! A3 A(13,3,20) 112.5976 -DE/DX = 0.0 ! ! A4 A(13,3,21) 118.5089 -DE/DX = 0.0 ! ! A5 A(20,3,21) 112.9422 -DE/DX = 0.0 ! ! A6 A(9,4,15) 124.1021 -DE/DX = 0.0 ! ! A7 A(9,4,17) 121.5822 -DE/DX = 0.0 ! ! A8 A(15,4,17) 114.3155 -DE/DX = 0.0 ! ! A9 A(12,5,13) 118.3873 -DE/DX = 0.0 ! ! A10 A(12,6,18) 115.8148 -DE/DX = 0.0 ! ! A11 A(2,7,8) 105.3578 -DE/DX = 0.0 ! ! A12 A(2,7,22) 112.2282 -DE/DX = 0.0 ! ! A13 A(2,7,23) 112.3437 -DE/DX = 0.0 ! ! A14 A(8,7,22) 109.6987 -DE/DX = 0.0 ! ! A15 A(8,7,23) 109.6966 -DE/DX = 0.0 ! ! A16 A(22,7,23) 107.4992 -DE/DX = 0.0 ! ! A17 A(7,8,14) 113.642 -DE/DX = 0.0 ! ! A18 A(7,8,24) 108.2668 -DE/DX = 0.0 ! ! A19 A(7,8,25) 108.2505 -DE/DX = 0.0 ! ! A20 A(14,8,24) 110.4808 -DE/DX = 0.0 ! ! A21 A(14,8,25) 109.5388 -DE/DX = 0.0 ! ! A22 A(24,8,25) 106.3823 -DE/DX = 0.0 ! ! A23 A(4,9,16) 112.6139 -DE/DX = 0.0 ! ! A24 A(4,9,26) 105.4355 -DE/DX = 0.0 ! ! A25 A(4,9,27) 106.1425 -DE/DX = 0.0 ! ! A26 A(16,9,26) 112.869 -DE/DX = 0.0 ! ! A27 A(16,9,27) 111.9535 -DE/DX = 0.0 ! ! A28 A(26,9,27) 107.3304 -DE/DX = 0.0 ! ! A29 A(12,10,28) 110.235 -DE/DX = 0.0 ! ! A30 A(12,10,29) 109.6868 -DE/DX = 0.0 ! ! A31 A(12,10,30) 110.7896 -DE/DX = 0.0 ! ! A32 A(28,10,29) 106.7783 -DE/DX = 0.0 ! ! A33 A(28,10,30) 110.1786 -DE/DX = 0.0 ! ! A34 A(29,10,30) 109.0811 -DE/DX = 0.0 ! ! A35 A(15,11,31) 111.1273 -DE/DX = 0.0 ! ! A36 A(15,11,32) 112.3681 -DE/DX = 0.0 ! ! A37 A(15,11,33) 109.8112 -DE/DX = 0.0 ! ! A38 A(31,11,32) 107.4044 -DE/DX = 0.0 ! ! A39 A(31,11,33) 108.0345 -DE/DX = 0.0 ! ! A40 A(32,11,33) 107.936 -DE/DX = 0.0 ! ! A41 A(5,12,6) 125.2227 -DE/DX = 0.0 ! ! A42 A(5,12,10) 117.8021 -DE/DX = 0.0 ! ! A43 A(6,12,10) 116.9652 -DE/DX = 0.0 ! ! A44 A(3,13,5) 115.9308 -DE/DX = 0.0 ! ! A45 A(3,13,16) 123.0568 -DE/DX = 0.0 ! ! A46 A(5,13,16) 120.9359 -DE/DX = 0.0 ! ! A47 A(1,14,8) 120.4338 -DE/DX = 0.0001 ! ! A48 A(1,14,15) 110.4415 -DE/DX = 0.0 ! ! A49 A(8,14,15) 129.1058 -DE/DX = -0.0001 ! ! A50 A(4,15,11) 121.4047 -DE/DX = 0.0 ! ! A51 A(4,15,14) 111.6098 -DE/DX = 0.0 ! ! A52 A(11,15,14) 126.9836 -DE/DX = 0.0 ! ! A53 A(9,16,13) 123.1633 -DE/DX = 0.0 ! ! A54 A(9,16,18) 121.6563 -DE/DX = 0.0 ! ! A55 A(13,16,18) 115.1762 -DE/DX = 0.0 ! ! A56 A(1,17,4) 112.6106 -DE/DX = 0.0 ! ! A57 A(1,17,34) 124.4685 -DE/DX = 0.0 ! ! A58 A(4,17,34) 122.9186 -DE/DX = 0.0 ! ! A59 A(6,18,16) 124.3186 -DE/DX = 0.0 ! ! A60 A(6,18,35) 115.6688 -DE/DX = 0.0 ! ! A61 A(16,18,35) 120.0061 -DE/DX = 0.0 ! ! D1 D(17,1,14,8) -178.9138 -DE/DX = 0.0 ! ! D2 D(17,1,14,15) -0.3553 -DE/DX = 0.0 ! ! D3 D(14,1,17,4) 0.2051 -DE/DX = 0.0 ! ! D4 D(14,1,17,34) -179.2614 -DE/DX = 0.0 ! ! D5 D(19,2,7,8) 179.707 -DE/DX = 0.0 ! ! D6 D(19,2,7,22) 60.3756 -DE/DX = 0.0 ! ! D7 D(19,2,7,23) -60.901 -DE/DX = 0.0 ! ! D8 D(20,3,13,5) 8.1739 -DE/DX = 0.0 ! ! D9 D(20,3,13,16) -174.983 -DE/DX = 0.0 ! ! D10 D(21,3,13,5) 143.1286 -DE/DX = 0.0 ! ! D11 D(21,3,13,16) -40.0283 -DE/DX = 0.0 ! ! D12 D(15,4,9,16) 66.6465 -DE/DX = 0.0 ! ! D13 D(15,4,9,26) -169.8656 -DE/DX = 0.0 ! ! D14 D(15,4,9,27) -56.1855 -DE/DX = 0.0 ! ! D15 D(17,4,9,16) -113.5189 -DE/DX = 0.0 ! ! D16 D(17,4,9,26) 9.9689 -DE/DX = 0.0 ! ! D17 D(17,4,9,27) 123.649 -DE/DX = 0.0 ! ! D18 D(9,4,15,11) -0.9039 -DE/DX = 0.0 ! ! D19 D(9,4,15,14) 179.5709 -DE/DX = 0.0 ! ! D20 D(17,4,15,11) 179.2508 -DE/DX = 0.0 ! ! D21 D(17,4,15,14) -0.2745 -DE/DX = 0.0 ! ! D22 D(9,4,17,1) -179.8534 -DE/DX = 0.0 ! ! D23 D(9,4,17,34) -0.3774 -DE/DX = 0.0 ! ! D24 D(15,4,17,1) -0.0037 -DE/DX = 0.0 ! ! D25 D(15,4,17,34) 179.4723 -DE/DX = 0.0 ! ! D26 D(13,5,12,6) 1.1826 -DE/DX = 0.0 ! ! D27 D(13,5,12,10) 179.9967 -DE/DX = 0.0 ! ! D28 D(12,5,13,3) 179.2903 -DE/DX = 0.0 ! ! D29 D(12,5,13,16) 2.375 -DE/DX = 0.0 ! ! D30 D(18,6,12,5) -2.5274 -DE/DX = 0.0 ! ! D31 D(18,6,12,10) 178.6496 -DE/DX = 0.0 ! ! D32 D(12,6,18,16) 0.3188 -DE/DX = 0.0 ! ! D33 D(12,6,18,35) -178.7495 -DE/DX = 0.0 ! ! D34 D(2,7,8,14) 178.9819 -DE/DX = 0.0 ! ! D35 D(2,7,8,24) -57.8762 -DE/DX = 0.0 ! ! D36 D(2,7,8,25) 57.0588 -DE/DX = 0.0 ! ! D37 D(22,7,8,14) -60.0191 -DE/DX = 0.0 ! ! D38 D(22,7,8,24) 63.1228 -DE/DX = 0.0 ! ! D39 D(22,7,8,25) 178.0578 -DE/DX = 0.0 ! ! D40 D(23,7,8,14) 57.8466 -DE/DX = 0.0 ! ! D41 D(23,7,8,24) -179.0115 -DE/DX = 0.0 ! ! D42 D(23,7,8,25) -64.0765 -DE/DX = 0.0 ! ! D43 D(7,8,14,1) 85.2264 -DE/DX = 0.0 ! ! D44 D(7,8,14,15) -93.0328 -DE/DX = 0.0 ! ! D45 D(24,8,14,1) -36.6948 -DE/DX = 0.0 ! ! D46 D(24,8,14,15) 145.046 -DE/DX = 0.0 ! ! D47 D(25,8,14,1) -153.5682 -DE/DX = 0.0 ! ! D48 D(25,8,14,15) 28.1725 -DE/DX = 0.0 ! ! D49 D(4,9,16,13) -125.4517 -DE/DX = 0.0 ! ! D50 D(4,9,16,18) 53.7712 -DE/DX = 0.0 ! ! D51 D(26,9,16,13) 115.2992 -DE/DX = 0.0 ! ! D52 D(26,9,16,18) -65.4779 -DE/DX = 0.0 ! ! D53 D(27,9,16,13) -5.9379 -DE/DX = 0.0 ! ! D54 D(27,9,16,18) 173.285 -DE/DX = 0.0 ! ! D55 D(28,10,12,5) 130.8039 -DE/DX = 0.0 ! ! D56 D(28,10,12,6) -50.283 -DE/DX = 0.0 ! ! D57 D(29,10,12,5) -111.8963 -DE/DX = 0.0 ! ! D58 D(29,10,12,6) 67.0168 -DE/DX = 0.0 ! ! D59 D(30,10,12,5) 8.5826 -DE/DX = 0.0 ! ! D60 D(30,10,12,6) -172.5043 -DE/DX = 0.0 ! ! D61 D(31,11,15,4) -78.2133 -DE/DX = 0.0 ! ! D62 D(31,11,15,14) 101.2341 -DE/DX = 0.0 ! ! D63 D(32,11,15,4) 42.1696 -DE/DX = 0.0 ! ! D64 D(32,11,15,14) -138.383 -DE/DX = 0.0 ! ! D65 D(33,11,15,4) 162.3157 -DE/DX = 0.0 ! ! D66 D(33,11,15,14) -18.2368 -DE/DX = 0.0 ! ! D67 D(3,13,16,9) -1.6111 -DE/DX = 0.0 ! ! D68 D(3,13,16,18) 179.1199 -DE/DX = 0.0 ! ! D69 D(5,13,16,9) 175.0788 -DE/DX = 0.0 ! ! D70 D(5,13,16,18) -4.1903 -DE/DX = 0.0 ! ! D71 D(1,14,15,4) 0.4135 -DE/DX = 0.0 ! ! D72 D(1,14,15,11) -179.0792 -DE/DX = 0.0 ! ! D73 D(8,14,15,4) 178.8118 -DE/DX = 0.0 ! ! D74 D(8,14,15,11) -0.6809 -DE/DX = 0.0 ! ! D75 D(9,16,18,6) -176.4341 -DE/DX = 0.0 ! ! D76 D(9,16,18,35) 2.5963 -DE/DX = 0.0 ! ! D77 D(13,16,18,6) 2.8471 -DE/DX = 0.0 ! ! D78 D(13,16,18,35) -178.1226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.779080 0.000000 3 N 6.629593 8.502974 0.000000 4 N 2.521311 5.874572 4.145607 0.000000 5 N 6.977987 8.459953 2.305318 4.731886 0.000000 6 N 5.989872 7.843521 4.129931 4.293271 2.385643 7 C 3.595088 1.409712 7.437290 4.591356 7.331441 8 C 2.821885 2.346668 6.811741 3.757613 7.167995 9 C 3.962183 7.173431 2.992442 1.498696 3.791801 10 C 8.195082 9.146222 4.733070 6.376012 2.430656 11 C 4.043552 4.916860 3.676060 2.529026 4.362838 12 C 6.899589 8.337883 3.533547 4.936845 1.336625 13 C 6.066485 8.032026 1.378028 3.657320 1.341282 14 C 1.748360 3.713826 5.785575 2.294375 6.209685 15 C 2.571955 4.673185 4.414351 1.401761 4.977541 16 C 4.839170 7.394343 2.455163 2.500008 2.398342 17 C 1.692391 6.017669 5.370658 1.328270 5.811035 18 C 4.886682 7.351325 3.670240 3.050961 2.702243 19 H 5.436385 0.969651 9.046568 6.530160 8.781294 20 H 7.597959 9.160739 1.014991 5.134728 2.374746 21 H 6.611734 8.924783 1.011525 4.112747 3.154379 22 H 3.299932 2.092525 7.917565 4.710768 7.662968 23 H 4.009698 2.093421 6.794752 4.435413 6.476425 24 H 2.917300 2.552691 7.700997 4.389847 8.176575 25 H 3.700398 2.545515 6.568349 4.109072 7.103642 26 H 4.164630 7.940080 3.696913 2.077637 4.450746 27 H 4.498864 7.431279 2.576018 2.085232 4.026944 28 H 8.131275 8.668897 5.470204 6.580381 3.209525 29 H 8.753092 10.030354 5.339427 6.948475 3.096785 30 H 8.872324 9.559091 4.669417 6.926844 2.521482 31 H 4.570776 5.088499 3.475403 2.975733 3.613507 32 H 4.670805 5.926584 2.937862 2.766500 4.166908 33 H 4.398909 4.301711 4.540251 3.402555 5.254188 34 H 2.470976 7.025549 5.715049 2.120240 6.125907 35 H 4.270039 7.156284 4.594769 2.897483 3.793441 6 7 8 9 10 6 N 0.000000 7 C 6.568161 0.000000 8 C 6.681746 1.539484 0.000000 9 C 3.778449 5.900627 5.124459 0.000000 10 C 2.431243 8.062551 8.338000 5.708531 0.000000 11 C 4.762470 3.952963 3.219317 3.022751 6.078417 12 C 1.350183 7.161292 7.231389 4.209124 1.500291 13 C 2.754215 6.860322 6.444781 2.569289 3.665547 14 C 5.649779 2.543932 1.499878 3.725741 7.540331 15 C 4.744529 3.489662 2.593899 2.562567 6.553473 16 C 2.410023 6.109179 5.663910 1.506039 4.204941 17 C 4.940070 4.716012 3.918454 2.468907 7.224063 18 C 1.328856 6.009386 5.873900 2.534873 3.636628 19 H 8.042211 1.954945 3.212556 7.793202 9.218641 20 H 4.576489 8.158180 7.605732 3.997582 4.653131 21 H 4.727326 7.838260 7.049182 2.831666 5.565262 22 H 6.566320 1.102490 2.174788 6.073723 8.232044 23 H 5.768190 1.101864 2.174295 5.567509 7.079314 24 H 7.626283 2.150973 1.095281 5.820139 9.379881 25 H 6.972550 2.150284 1.094631 5.309371 8.411247 26 H 4.193299 6.631888 5.829743 1.094300 6.246321 27 H 4.569477 6.268786 5.318847 1.091872 6.212132 28 H 2.670025 7.644211 8.114032 6.147249 1.094549 29 H 2.775592 8.893678 9.164197 6.186662 1.096567 30 H 3.342098 8.558919 8.787386 6.184436 1.090736 31 H 3.997673 4.089333 3.755083 3.252022 5.102710 32 H 5.008873 5.009949 4.131897 2.793918 6.203263 33 H 5.702342 3.602528 2.835224 4.063899 6.855658 34 H 5.124198 5.713029 4.966316 2.726002 7.488102 35 H 2.053055 5.764152 5.661381 2.753933 4.483180 11 12 13 14 15 11 C 0.000000 12 C 4.853476 0.000000 13 C 3.544036 2.300065 0.000000 14 C 2.568686 6.290878 5.354200 0.000000 15 C 1.497702 5.225327 4.039989 1.372070 0.000000 16 C 3.240264 2.704821 1.414863 4.406699 3.193998 17 C 3.693458 5.822427 4.794967 2.454874 2.294028 18 C 3.991876 2.269684 2.373347 4.670658 3.722359 19 H 5.572219 8.543342 8.484057 4.465868 5.372768 20 H 4.410119 3.708100 2.001019 6.672422 5.310162 21 H 4.033751 4.302093 2.062220 5.927079 4.572589 22 H 4.621710 7.339123 7.204156 2.802317 3.868884 23 H 3.507377 6.266172 6.149094 2.785453 3.323093 24 H 4.161698 8.242859 7.383261 2.144498 3.395825 25 H 2.904515 7.328742 6.384300 2.132145 2.778838 26 H 4.068409 4.765244 3.280042 4.356647 3.391982 27 H 2.903216 4.737153 2.696074 4.030948 2.791247 28 H 6.189673 2.141227 4.343177 7.453985 6.618789 29 H 6.955637 2.135832 4.256707 8.275451 7.297615 30 H 6.309868 2.145282 3.859650 8.059386 7.000776 31 H 1.095124 3.986024 3.079802 3.172961 2.150529 32 H 1.093840 4.925606 3.182007 3.374373 2.164830 33 H 1.091575 5.743445 4.535360 2.714870 2.131390 34 H 4.631803 6.086276 5.108537 3.524657 3.315354 35 H 4.363964 3.247846 3.380436 4.406986 3.716567 16 17 18 19 20 16 C 0.000000 17 C 3.487214 0.000000 18 C 1.396412 3.684300 0.000000 19 H 7.870674 6.656702 7.687205 0.000000 20 H 3.308905 6.370351 4.371508 9.662270 0.000000 21 H 2.740910 5.250251 4.065618 9.539093 1.689320 22 H 6.291792 4.558386 6.000054 2.356536 8.688741 23 H 5.524269 4.787939 5.364981 2.361013 7.444252 24 H 6.528673 4.293983 6.747639 3.451970 8.528443 25 H 5.815536 4.545068 6.210220 3.448686 7.284720 26 H 2.178671 2.494010 2.921048 8.562445 4.666733 27 H 2.165611 3.152010 3.440431 8.123073 3.574022 28 H 4.687537 7.354676 3.929267 8.637439 5.464905 29 H 4.698893 7.687575 4.009287 10.091740 5.253990 30 H 4.704227 7.897672 4.410337 9.645398 4.365350 31 H 2.946624 4.144622 3.481228 5.583100 4.093426 32 H 3.128855 4.032828 4.195295 6.616566 3.673287 33 H 4.325421 4.414461 5.014685 5.004021 5.167623 34 H 3.749051 1.081534 3.853082 7.632341 6.713948 35 H 2.160352 3.129381 1.091868 7.482453 5.373735 21 22 23 24 25 21 H 0.000000 22 H 8.284141 0.000000 23 H 7.308995 1.777681 0.000000 24 H 7.844253 2.503083 3.065430 0.000000 25 H 6.831739 3.065133 2.508577 1.753329 0.000000 26 H 3.331962 6.668175 6.388304 6.404039 6.128401 27 H 2.201925 6.595025 5.963982 5.986061 5.303921 28 H 6.336331 7.770697 6.628365 9.156702 8.233034 29 H 6.065874 8.968358 7.945735 10.175858 9.310936 30 H 5.560006 8.847354 7.543284 9.855511 8.730285 31 H 4.074280 4.712954 3.373092 4.799718 3.523377 32 H 3.166226 5.671282 4.598730 4.970695 3.728829 33 H 4.904760 4.465922 3.253766 3.744065 2.192969 34 H 5.480092 5.444920 5.780850 5.263951 5.617649 35 H 4.858778 5.569595 5.257937 6.429498 6.177906 26 27 28 29 30 26 H 0.000000 27 H 1.761112 0.000000 28 H 6.734994 6.725555 0.000000 29 H 6.559986 6.754838 1.758819 0.000000 30 H 6.797130 6.521559 1.792033 1.781619 0.000000 31 H 4.325961 3.332782 5.152910 6.029943 5.328568 32 H 3.824098 2.307405 6.493715 7.042481 6.325821 33 H 5.078145 3.851384 6.873415 7.795984 7.014196 34 H 2.292157 3.480267 7.691414 7.809747 8.218016 35 H 2.892832 3.809844 4.623083 4.750463 5.354491 31 32 33 34 35 31 H 0.000000 32 H 1.764198 0.000000 33 H 1.769465 1.767321 0.000000 34 H 5.020523 4.837780 5.425034 0.000000 35 H 4.001076 4.702885 5.342372 3.172503 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.818888 -1.423768 -1.116848 2 8 0 4.562581 2.752939 0.417513 3 7 0 -2.927756 -0.882175 2.144173 4 7 0 0.541953 -1.505988 -0.037117 5 7 0 -3.629251 0.645203 0.566355 6 7 0 -2.736434 0.753350 -1.643277 7 6 0 3.546087 1.964030 -0.158380 8 6 0 3.538236 0.654614 0.651174 9 6 0 -0.866726 -1.932275 0.245713 10 6 0 -4.466632 2.326031 -0.976921 11 6 0 0.546076 0.261235 1.771993 12 6 0 -3.554524 1.178623 -0.656938 13 6 0 -2.819160 -0.381242 0.865020 14 6 0 2.493583 -0.323671 0.202517 15 6 0 1.214300 -0.497508 0.667050 16 6 0 -1.872085 -0.856973 -0.072299 17 6 0 1.261617 -2.075541 -0.997323 18 6 0 -1.918925 -0.245324 -1.326755 19 1 0 4.617796 3.595976 -0.058368 20 1 0 -3.710202 -0.484267 2.653736 21 1 0 -2.834281 -1.879969 2.281473 22 1 0 3.741117 1.742974 -1.220726 23 1 0 2.556684 2.444994 -0.096256 24 1 0 4.535496 0.206110 0.588261 25 1 0 3.377783 0.903992 1.704874 26 1 0 -1.018645 -2.843444 -0.340959 27 1 0 -0.892187 -2.216072 1.299750 28 1 0 -3.898904 3.147171 -1.425753 29 1 0 -5.209314 2.011488 -1.719852 30 1 0 -4.983179 2.671593 -0.080556 31 1 0 -0.127828 1.027034 1.373619 32 1 0 -0.045361 -0.387813 2.424238 33 1 0 1.298367 0.759522 2.386246 34 1 0 0.882779 -2.874072 -1.620658 35 1 0 -1.243639 -0.573174 -2.119647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863016 0.2045815 0.1852448 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.10206 -19.25537 -14.60238 -14.47467 -14.43935 Alpha occ. eigenvalues -- -14.43486 -10.44770 -10.41252 -10.40602 -10.39970 Alpha occ. eigenvalues -- -10.39596 -10.36985 -10.35937 -10.35543 -10.33862 Alpha occ. eigenvalues -- -10.33716 -10.33284 -10.26947 -8.16300 -6.12685 Alpha occ. eigenvalues -- -6.12282 -6.12057 -1.19296 -1.13177 -1.10535 Alpha occ. eigenvalues -- -1.04698 -1.02225 -0.97920 -0.96767 -0.93803 Alpha occ. eigenvalues -- -0.89888 -0.87056 -0.85093 -0.81430 -0.79089 Alpha occ. eigenvalues -- -0.76807 -0.75000 -0.73162 -0.72160 -0.68770 Alpha occ. eigenvalues -- -0.67205 -0.65089 -0.63730 -0.62878 -0.62377 Alpha occ. eigenvalues -- -0.60819 -0.59795 -0.58496 -0.57768 -0.57389 Alpha occ. eigenvalues -- -0.55584 -0.55473 -0.55083 -0.54203 -0.53914 Alpha occ. eigenvalues -- -0.53526 -0.52843 -0.50350 -0.49558 -0.49443 Alpha occ. eigenvalues -- -0.47898 -0.46678 -0.45530 -0.45151 -0.41224 Alpha occ. eigenvalues -- -0.40669 -0.39795 -0.38121 -0.35841 -0.35600 Alpha virt. eigenvalues -- -0.21658 -0.15234 -0.14481 -0.14338 -0.12930 Alpha virt. eigenvalues -- -0.08144 -0.06258 -0.05114 -0.03316 -0.03205 Alpha virt. eigenvalues -- -0.01954 -0.00713 0.00655 0.00679 0.01393 Alpha virt. eigenvalues -- 0.02309 0.02547 0.03564 0.03763 0.04523 Alpha virt. eigenvalues -- 0.04953 0.06255 0.07178 0.07493 0.08421 Alpha virt. eigenvalues -- 0.08941 0.09613 0.10465 0.10842 0.12122 Alpha virt. eigenvalues -- 0.12980 0.13038 0.13640 0.14939 0.16925 Alpha virt. eigenvalues -- 0.18892 0.20986 0.21670 0.22821 0.24216 Alpha virt. eigenvalues -- 0.25312 0.26299 0.27848 0.30530 0.31582 Alpha virt. eigenvalues -- 0.33283 0.34072 0.34451 0.37288 0.37716 Alpha virt. eigenvalues -- 0.38826 0.40445 0.41804 0.43336 0.44227 Alpha virt. eigenvalues -- 0.44543 0.45715 0.46270 0.47217 0.48597 Alpha virt. eigenvalues -- 0.48830 0.49715 0.50375 0.51321 0.52165 Alpha virt. eigenvalues -- 0.52786 0.53813 0.55098 0.55775 0.56669 Alpha virt. eigenvalues -- 0.56976 0.58158 0.58629 0.59299 0.61395 Alpha virt. eigenvalues -- 0.62695 0.63354 0.64257 0.64777 0.66046 Alpha virt. eigenvalues -- 0.67632 0.68244 0.69755 0.70465 0.71731 Alpha virt. eigenvalues -- 0.72405 0.73375 0.73474 0.74863 0.75506 Alpha virt. eigenvalues -- 0.76265 0.76731 0.77251 0.77514 0.78103 Alpha virt. eigenvalues -- 0.78770 0.79479 0.80459 0.81239 0.81560 Alpha virt. eigenvalues -- 0.83418 0.83867 0.84739 0.84756 0.85514 Alpha virt. eigenvalues -- 0.86406 0.86758 0.87981 0.88186 0.89646 Alpha virt. eigenvalues -- 0.90002 0.92837 0.94657 0.95436 0.98589 Alpha virt. eigenvalues -- 1.01694 1.03233 1.03543 1.06086 1.06871 Alpha virt. eigenvalues -- 1.09585 1.12891 1.14197 1.15654 1.17966 Alpha virt. eigenvalues -- 1.18987 1.22077 1.24665 1.25465 1.26819 Alpha virt. eigenvalues -- 1.27558 1.28643 1.30931 1.34715 1.36462 Alpha virt. eigenvalues -- 1.38226 1.38451 1.40187 1.41992 1.43789 Alpha virt. eigenvalues -- 1.46176 1.47435 1.49097 1.49614 1.54037 Alpha virt. eigenvalues -- 1.54911 1.57815 1.61328 1.62777 1.63213 Alpha virt. eigenvalues -- 1.64677 1.66222 1.67380 1.68631 1.70651 Alpha virt. eigenvalues -- 1.71870 1.73482 1.74656 1.75076 1.77109 Alpha virt. eigenvalues -- 1.78860 1.79436 1.81808 1.82845 1.84588 Alpha virt. eigenvalues -- 1.84866 1.87738 1.90485 1.91719 1.94185 Alpha virt. eigenvalues -- 1.96244 1.97158 2.00371 2.01654 2.03259 Alpha virt. eigenvalues -- 2.04187 2.05042 2.07636 2.08636 2.10312 Alpha virt. eigenvalues -- 2.11545 2.13148 2.14792 2.16380 2.16978 Alpha virt. eigenvalues -- 2.18765 2.19914 2.21698 2.22581 2.23129 Alpha virt. eigenvalues -- 2.24906 2.26292 2.27726 2.29503 2.30393 Alpha virt. eigenvalues -- 2.31911 2.32322 2.33456 2.36960 2.37145 Alpha virt. eigenvalues -- 2.41298 2.43666 2.46502 2.47757 2.50497 Alpha virt. eigenvalues -- 2.53659 2.54475 2.58123 2.62196 2.62992 Alpha virt. eigenvalues -- 2.65548 2.67288 2.71922 2.77094 2.81885 Alpha virt. eigenvalues -- 2.84050 2.89788 2.97626 3.07250 3.29608 Alpha virt. eigenvalues -- 3.66883 3.74760 3.76017 3.83594 3.92876 Alpha virt. eigenvalues -- 3.94594 3.99947 4.05155 4.08194 4.10509 Alpha virt. eigenvalues -- 4.12268 4.14804 4.19591 4.26092 4.33166 Alpha virt. eigenvalues -- 4.34141 4.43792 4.50671 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.439150 2 O -0.601658 3 N -0.778382 4 N -0.352743 5 N -0.488831 6 N -0.421942 7 C -0.015642 8 C -0.348275 9 C -0.287893 10 C -0.505560 11 C -0.529712 12 C 0.433137 13 C 0.442359 14 C -0.216730 15 C 0.388805 16 C 0.102925 17 C -0.109839 18 C 0.012455 19 H 0.416596 20 H 0.366764 21 H 0.341998 22 H 0.141065 23 H 0.139863 24 H 0.204216 25 H 0.205436 26 H 0.212761 27 H 0.205223 28 H 0.187712 29 H 0.196805 30 H 0.186461 31 H 0.220338 32 H 0.203893 33 H 0.206374 34 H 0.259256 35 H 0.143616 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.439150 2 O -0.185062 3 N -0.069620 4 N -0.352743 5 N -0.488831 6 N -0.421942 7 C 0.265286 8 C 0.061377 9 C 0.130091 10 C 0.065419 11 C 0.100893 12 C 0.433137 13 C 0.442359 14 C -0.216730 15 C 0.388805 16 C 0.102925 17 C 0.149417 18 C 0.156070 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 6111.0810 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4884 Y= -4.8120 Z= 0.5719 Tot= 5.4474 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C12H17N4O1S1(1+)\MILO\23-Dec-2 006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Thiamin_3668\\1,1\S,-1.10848 85844,-2.7315649821,1.5907225072\O,3.0339812983,-4.3991572675,-0.11183 08252\N,0.4129167505,3.6531561248,0.656825337\N,-0.850281202,-0.236506 3664,1.3357310076\N,0.0317479966,3.3691042565,-1.5989483595\N,-1.36023 29025,1.6477441622,-2.4881058389\C,1.8865472019,-3.5855389685,-0.20514 66265\C,1.6728584645,-3.0181592287,1.2099252111\C,-1.2137423048,1.2156 129385,1.262691085\C,-0.2574268426,3.1939730962,-4.0059785715\C,1.6105 23779,0.1889143732,0.9364435371\C,-0.534888031,2.7088937034,-2.6136469 096\C,-0.2084459594,2.9454852007,-0.3491916856\C,0.496199723,-2.094128 818,1.3161085348\C,0.455028748,-0.7279612971,1.1958326408\C,-1.0003227 081,1.7976718637,-0.1098296781\C,-1.767813131,-1.1735117994,1.54657931 29\C,-1.5680652741,1.2199058106,-1.2472927548\H,3.2165191765,-4.790864 04,-0.9798566269\H,0.8717946996,4.4924091832,0.317278787\H,-0.08739590 65,3.8005008545,1.5235195856\H,0.9952810182,-4.1554471028,-0.515521373 6\H,2.0167562743,-2.7582523123,-0.9212106997\H,1.5640691535,-3.8584981 649,1.9039258289\H,2.5829312917,-2.4877228535,1.5076200865\H,-2.256087 2898,1.2718288625,1.591096491\H,-0.6070756026,1.7187745937,2.018315294 3\H,0.0440718754,2.3580734761,-4.6450465066\H,-1.1734559686,3.61089718 32,-4.4413231102\H,0.5168131302,3.9622397249,-4.001191929\H,1.64296737 93,0.4955235327,-0.1143821402\H,1.5637798279,1.0989671189,1.5415098247 \H,2.5471087028,-0.3214064211,1.1686460708\H,-2.8169786261,-0.94876573 4,1.6824380992\H,-2.2189086617,0.3486114657,-1.1502107921\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-1159.7058212\RMSD=8.543e-09\RMSF=2.257e-05 \Dipole=-0.8001056,-0.4530075,1.9359371\PG=C01 [X(C12H17N4O1S1)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 1 hours 12 minutes 51.6 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 17:11:09 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32465.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7387. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------ Thiamin_3668 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 S,0,-1.1084885844,-2.7315649821,1.5907225072 O,0,3.0339812983,-4.3991572675,-0.1118308252 N,0,0.4129167505,3.6531561248,0.656825337 N,0,-0.850281202,-0.2365063664,1.3357310076 N,0,0.0317479966,3.3691042565,-1.5989483595 N,0,-1.3602329025,1.6477441622,-2.4881058389 C,0,1.8865472019,-3.5855389685,-0.2051466265 C,0,1.6728584645,-3.0181592287,1.2099252111 C,0,-1.2137423048,1.2156129385,1.262691085 C,0,-0.2574268426,3.1939730962,-4.0059785715 C,0,1.610523779,0.1889143732,0.9364435371 C,0,-0.534888031,2.7088937034,-2.6136469096 C,0,-0.2084459594,2.9454852007,-0.3491916856 C,0,0.496199723,-2.094128818,1.3161085348 C,0,0.455028748,-0.7279612971,1.1958326408 C,0,-1.0003227081,1.7976718637,-0.1098296781 C,0,-1.767813131,-1.1735117994,1.5465793129 C,0,-1.5680652741,1.2199058106,-1.2472927548 H,0,3.2165191765,-4.79086404,-0.9798566269 H,0,0.8717946996,4.4924091832,0.317278787 H,0,-0.0873959065,3.8005008545,1.5235195856 H,0,0.9952810182,-4.1554471028,-0.5155213736 H,0,2.0167562743,-2.7582523123,-0.9212106997 H,0,1.5640691535,-3.8584981649,1.9039258289 H,0,2.5829312917,-2.4877228535,1.5076200865 H,0,-2.2560872898,1.2718288625,1.591096491 H,0,-0.6070756026,1.7187745937,2.0183152943 H,0,0.0440718754,2.3580734761,-4.6450465066 H,0,-1.1734559686,3.6108971832,-4.4413231102 H,0,0.5168131302,3.9622397249,-4.001191929 H,0,1.6429673793,0.4955235327,-0.1143821402 H,0,1.5637798279,1.0989671189,1.5415098247 H,0,2.5471087028,-0.3214064211,1.1686460708 H,0,-2.8169786261,-0.948765734,1.6824380992 H,0,-2.2189086617,0.3486114657,-1.1502107921 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 4.779080 0.000000 3 N 6.629593 8.502974 0.000000 4 N 2.521311 5.874572 4.145607 0.000000 5 N 6.977987 8.459953 2.305318 4.731886 0.000000 6 N 5.989872 7.843521 4.129931 4.293271 2.385643 7 C 3.595088 1.409712 7.437290 4.591356 7.331441 8 C 2.821885 2.346668 6.811741 3.757613 7.167995 9 C 3.962183 7.173431 2.992442 1.498696 3.791801 10 C 8.195082 9.146222 4.733070 6.376012 2.430656 11 C 4.043552 4.916860 3.676060 2.529026 4.362838 12 C 6.899589 8.337883 3.533547 4.936845 1.336625 13 C 6.066485 8.032026 1.378028 3.657320 1.341282 14 C 1.748360 3.713826 5.785575 2.294375 6.209685 15 C 2.571955 4.673185 4.414351 1.401761 4.977541 16 C 4.839170 7.394343 2.455163 2.500008 2.398342 17 C 1.692391 6.017669 5.370658 1.328270 5.811035 18 C 4.886682 7.351325 3.670240 3.050961 2.702243 19 H 5.436385 0.969651 9.046568 6.530160 8.781294 20 H 7.597959 9.160739 1.014991 5.134728 2.374746 21 H 6.611734 8.924783 1.011525 4.112747 3.154379 22 H 3.299932 2.092525 7.917565 4.710768 7.662968 23 H 4.009698 2.093421 6.794752 4.435413 6.476425 24 H 2.917300 2.552691 7.700997 4.389847 8.176575 25 H 3.700398 2.545515 6.568349 4.109072 7.103642 26 H 4.164630 7.940080 3.696913 2.077637 4.450746 27 H 4.498864 7.431279 2.576018 2.085232 4.026944 28 H 8.131275 8.668897 5.470204 6.580381 3.209525 29 H 8.753092 10.030354 5.339427 6.948475 3.096785 30 H 8.872324 9.559091 4.669417 6.926844 2.521482 31 H 4.570776 5.088499 3.475403 2.975733 3.613507 32 H 4.670805 5.926584 2.937862 2.766500 4.166908 33 H 4.398909 4.301711 4.540251 3.402555 5.254188 34 H 2.470976 7.025549 5.715049 2.120240 6.125907 35 H 4.270039 7.156284 4.594769 2.897483 3.793441 6 7 8 9 10 6 N 0.000000 7 C 6.568161 0.000000 8 C 6.681746 1.539484 0.000000 9 C 3.778449 5.900627 5.124459 0.000000 10 C 2.431243 8.062551 8.338000 5.708531 0.000000 11 C 4.762470 3.952963 3.219317 3.022751 6.078417 12 C 1.350183 7.161292 7.231389 4.209124 1.500291 13 C 2.754215 6.860322 6.444781 2.569289 3.665547 14 C 5.649779 2.543932 1.499878 3.725741 7.540331 15 C 4.744529 3.489662 2.593899 2.562567 6.553473 16 C 2.410023 6.109179 5.663910 1.506039 4.204941 17 C 4.940070 4.716012 3.918454 2.468907 7.224063 18 C 1.328856 6.009386 5.873900 2.534873 3.636628 19 H 8.042211 1.954945 3.212556 7.793202 9.218641 20 H 4.576489 8.158180 7.605732 3.997582 4.653131 21 H 4.727326 7.838260 7.049182 2.831666 5.565262 22 H 6.566320 1.102490 2.174788 6.073723 8.232044 23 H 5.768190 1.101864 2.174295 5.567509 7.079314 24 H 7.626283 2.150973 1.095281 5.820139 9.379881 25 H 6.972550 2.150284 1.094631 5.309371 8.411247 26 H 4.193299 6.631888 5.829743 1.094300 6.246321 27 H 4.569477 6.268786 5.318847 1.091872 6.212132 28 H 2.670025 7.644211 8.114032 6.147249 1.094549 29 H 2.775592 8.893678 9.164197 6.186662 1.096567 30 H 3.342098 8.558919 8.787386 6.184436 1.090736 31 H 3.997673 4.089333 3.755083 3.252022 5.102710 32 H 5.008873 5.009949 4.131897 2.793918 6.203263 33 H 5.702342 3.602528 2.835224 4.063899 6.855658 34 H 5.124198 5.713029 4.966316 2.726002 7.488102 35 H 2.053055 5.764152 5.661381 2.753933 4.483180 11 12 13 14 15 11 C 0.000000 12 C 4.853476 0.000000 13 C 3.544036 2.300065 0.000000 14 C 2.568686 6.290878 5.354200 0.000000 15 C 1.497702 5.225327 4.039989 1.372070 0.000000 16 C 3.240264 2.704821 1.414863 4.406699 3.193998 17 C 3.693458 5.822427 4.794967 2.454874 2.294028 18 C 3.991876 2.269684 2.373347 4.670658 3.722359 19 H 5.572219 8.543342 8.484057 4.465868 5.372768 20 H 4.410119 3.708100 2.001019 6.672422 5.310162 21 H 4.033751 4.302093 2.062220 5.927079 4.572589 22 H 4.621710 7.339123 7.204156 2.802317 3.868884 23 H 3.507377 6.266172 6.149094 2.785453 3.323093 24 H 4.161698 8.242859 7.383261 2.144498 3.395825 25 H 2.904515 7.328742 6.384300 2.132145 2.778838 26 H 4.068409 4.765244 3.280042 4.356647 3.391982 27 H 2.903216 4.737153 2.696074 4.030948 2.791247 28 H 6.189673 2.141227 4.343177 7.453985 6.618789 29 H 6.955637 2.135832 4.256707 8.275451 7.297615 30 H 6.309868 2.145282 3.859650 8.059386 7.000776 31 H 1.095124 3.986024 3.079802 3.172961 2.150529 32 H 1.093840 4.925606 3.182007 3.374373 2.164830 33 H 1.091575 5.743445 4.535360 2.714870 2.131390 34 H 4.631803 6.086276 5.108537 3.524657 3.315354 35 H 4.363964 3.247846 3.380436 4.406986 3.716567 16 17 18 19 20 16 C 0.000000 17 C 3.487214 0.000000 18 C 1.396412 3.684300 0.000000 19 H 7.870674 6.656702 7.687205 0.000000 20 H 3.308905 6.370351 4.371508 9.662270 0.000000 21 H 2.740910 5.250251 4.065618 9.539093 1.689320 22 H 6.291792 4.558386 6.000054 2.356536 8.688741 23 H 5.524269 4.787939 5.364981 2.361013 7.444252 24 H 6.528673 4.293983 6.747639 3.451970 8.528443 25 H 5.815536 4.545068 6.210220 3.448686 7.284720 26 H 2.178671 2.494010 2.921048 8.562445 4.666733 27 H 2.165611 3.152010 3.440431 8.123073 3.574022 28 H 4.687537 7.354676 3.929267 8.637439 5.464905 29 H 4.698893 7.687575 4.009287 10.091740 5.253990 30 H 4.704227 7.897672 4.410337 9.645398 4.365350 31 H 2.946624 4.144622 3.481228 5.583100 4.093426 32 H 3.128855 4.032828 4.195295 6.616566 3.673287 33 H 4.325421 4.414461 5.014685 5.004021 5.167623 34 H 3.749051 1.081534 3.853082 7.632341 6.713948 35 H 2.160352 3.129381 1.091868 7.482453 5.373735 21 22 23 24 25 21 H 0.000000 22 H 8.284141 0.000000 23 H 7.308995 1.777681 0.000000 24 H 7.844253 2.503083 3.065430 0.000000 25 H 6.831739 3.065133 2.508577 1.753329 0.000000 26 H 3.331962 6.668175 6.388304 6.404039 6.128401 27 H 2.201925 6.595025 5.963982 5.986061 5.303921 28 H 6.336331 7.770697 6.628365 9.156702 8.233034 29 H 6.065874 8.968358 7.945735 10.175858 9.310936 30 H 5.560006 8.847354 7.543284 9.855511 8.730285 31 H 4.074280 4.712954 3.373092 4.799718 3.523377 32 H 3.166226 5.671282 4.598730 4.970695 3.728829 33 H 4.904760 4.465922 3.253766 3.744065 2.192969 34 H 5.480092 5.444920 5.780850 5.263951 5.617649 35 H 4.858778 5.569595 5.257937 6.429498 6.177906 26 27 28 29 30 26 H 0.000000 27 H 1.761112 0.000000 28 H 6.734994 6.725555 0.000000 29 H 6.559986 6.754838 1.758819 0.000000 30 H 6.797130 6.521559 1.792033 1.781619 0.000000 31 H 4.325961 3.332782 5.152910 6.029943 5.328568 32 H 3.824098 2.307405 6.493715 7.042481 6.325821 33 H 5.078145 3.851384 6.873415 7.795984 7.014196 34 H 2.292157 3.480267 7.691414 7.809747 8.218016 35 H 2.892832 3.809844 4.623083 4.750463 5.354491 31 32 33 34 35 31 H 0.000000 32 H 1.764198 0.000000 33 H 1.769465 1.767321 0.000000 34 H 5.020523 4.837780 5.425034 0.000000 35 H 4.001076 4.702885 5.342372 3.172503 0.000000 Framework group C1[X(C12H17N4OS)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.818888 -1.423768 -1.116848 2 8 0 4.562581 2.752939 0.417513 3 7 0 -2.927756 -0.882175 2.144173 4 7 0 0.541953 -1.505988 -0.037117 5 7 0 -3.629251 0.645203 0.566355 6 7 0 -2.736434 0.753350 -1.643277 7 6 0 3.546087 1.964030 -0.158380 8 6 0 3.538236 0.654614 0.651174 9 6 0 -0.866726 -1.932275 0.245713 10 6 0 -4.466632 2.326031 -0.976921 11 6 0 0.546076 0.261235 1.771993 12 6 0 -3.554524 1.178623 -0.656938 13 6 0 -2.819160 -0.381242 0.865020 14 6 0 2.493583 -0.323671 0.202517 15 6 0 1.214300 -0.497508 0.667050 16 6 0 -1.872085 -0.856973 -0.072299 17 6 0 1.261617 -2.075541 -0.997323 18 6 0 -1.918925 -0.245324 -1.326755 19 1 0 4.617796 3.595976 -0.058368 20 1 0 -3.710202 -0.484267 2.653736 21 1 0 -2.834281 -1.879969 2.281473 22 1 0 3.741117 1.742974 -1.220726 23 1 0 2.556684 2.444994 -0.096256 24 1 0 4.535496 0.206110 0.588261 25 1 0 3.377783 0.903992 1.704874 26 1 0 -1.018645 -2.843444 -0.340959 27 1 0 -0.892187 -2.216072 1.299750 28 1 0 -3.898904 3.147171 -1.425753 29 1 0 -5.209314 2.011488 -1.719852 30 1 0 -4.983179 2.671593 -0.080556 31 1 0 -0.127828 1.027034 1.373619 32 1 0 -0.045361 -0.387813 2.424238 33 1 0 1.298367 0.759522 2.386246 34 1 0 0.882779 -2.874072 -1.620658 35 1 0 -1.243639 -0.573174 -2.119647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5863016 0.2045815 0.1852448 257 basis functions, 390 primitive gaussians, 257 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1442.7006737235 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1152.72126159 A.U. after 13 cycles Convg = 0.2793D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 257 NOA= 70 NOB= 70 NVA= 187 NVB= 187 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 318.0935 Anisotropy = 248.7364 XX= 263.8764 YX= -10.5156 ZX= 119.2338 XY= -23.6824 YY= 370.6890 ZY= -98.4365 XZ= 133.4230 YZ= -84.4991 ZZ= 319.7152 Eigenvalues: 152.4256 317.9372 483.9178 2 O Isotropic = 315.8777 Anisotropy = 102.9661 XX= 280.7771 YX= -5.6061 ZX= -5.9098 XY= 21.7894 YY= 363.1246 ZY= -25.0535 XZ= -22.5644 YZ= -53.6485 ZZ= 303.7313 Eigenvalues: 272.1434 290.9678 384.5217 3 N Isotropic = 202.5383 Anisotropy = 72.5968 XX= 181.2915 YX= 25.2017 ZX= 18.8964 XY= 11.2331 YY= 175.9637 ZY= 0.0322 XZ= -15.9253 YZ= -13.1791 ZZ= 250.3596 Eigenvalues: 159.8250 196.8537 250.9361 4 N Isotropic = 68.4290 Anisotropy = 171.0224 XX= 23.6266 YX= -56.8813 ZX= 31.3267 XY= -61.9460 YY= 86.1802 ZY= -68.6828 XZ= 13.8734 YZ= -71.8934 ZZ= 95.4802 Eigenvalues: -16.1225 38.9656 182.4439 5 N Isotropic = 23.0594 Anisotropy = 365.0749 XX= 92.5044 YX= 167.4379 ZX= 48.7541 XY= 137.5026 YY= 47.4477 ZY= 122.7056 XZ= 42.0683 YZ= 130.9518 ZZ= -70.7740 Eigenvalues: -162.5022 -34.7623 266.4426 6 N Isotropic = -0.3743 Anisotropy = 457.6176 XX= 22.9207 YX= 238.1177 ZX= 126.2751 XY= 251.0734 YY= 23.7956 ZY= 34.5965 XZ= 107.4821 YZ= 51.3330 ZZ= -47.8392 Eigenvalues: -237.8770 -67.9500 304.7041 7 C Isotropic = 146.6388 Anisotropy = 60.3543 XX= 149.8109 YX= 24.0108 ZX= 13.7184 XY= 34.6271 YY= 158.0632 ZY= 12.7483 XZ= 7.8215 YZ= 4.3032 ZZ= 132.0421 Eigenvalues: 123.2204 129.8209 186.8749 8 C Isotropic = 175.7186 Anisotropy = 30.3693 XX= 170.6196 YX= 10.7860 ZX= 16.8855 XY= 16.5301 YY= 188.5898 ZY= -5.3469 XZ= 13.6252 YZ= -12.1540 ZZ= 167.9465 Eigenvalues: 147.8629 183.3282 195.9648 9 C Isotropic = 154.8907 Anisotropy = 53.0840 XX= 184.8377 YX= 14.1378 ZX= -10.1705 XY= 10.6033 YY= 150.3002 ZY= -7.8013 XZ= -4.7509 YZ= -7.2409 ZZ= 129.5342 Eigenvalues: 126.8821 147.5099 190.2800 10 C Isotropic = 179.7081 Anisotropy = 40.4235 XX= 180.2857 YX= -21.3818 ZX= -1.1663 XY= -21.3738 YY= 188.8826 ZY= -1.3026 XZ= 1.5948 YZ= -6.4310 ZZ= 169.9561 Eigenvalues: 162.0955 170.3717 206.6571 11 C Isotropic = 192.5370 Anisotropy = 18.8202 XX= 186.1124 YX= -8.1663 ZX= -3.9982 XY= -6.1087 YY= 190.4526 ZY= 5.0272 XZ= -5.4410 YZ= 3.1191 ZZ= 201.0461 Eigenvalues: 180.7178 191.8095 205.0838 12 C Isotropic = 50.9945 Anisotropy = 146.9057 XX= 71.0755 YX= 72.6501 ZX= 28.1981 XY= 71.9777 YY= 54.1549 ZY= 32.2687 XZ= 23.0903 YZ= 31.6755 ZZ= 27.7532 Eigenvalues: -11.8328 15.8847 148.9317 13 C Isotropic = 65.6775 Anisotropy = 143.0945 XX= 100.1888 YX= 58.7376 ZX= 13.0564 XY= 52.8298 YY= 74.4588 ZY= 49.2719 XZ= 40.9689 YZ= 35.3737 ZZ= 22.3851 Eigenvalues: -1.4774 37.4362 161.0739 14 C Isotropic = 76.7461 Anisotropy = 109.5118 XX= 66.3498 YX= -31.8371 ZX= 8.1903 XY= -21.7247 YY= 78.8343 ZY= -62.1205 XZ= 24.5829 YZ= -51.1539 ZZ= 85.0542 Eigenvalues: 23.3120 57.1724 149.7540 15 C Isotropic = 76.6156 Anisotropy = 92.8461 XX= 82.9452 YX= -30.6642 ZX= -2.4113 XY= -25.1165 YY= 66.2637 ZY= -60.2754 XZ= 6.6295 YZ= -53.6522 ZZ= 80.6380 Eigenvalues: 10.5182 80.8157 138.5130 16 C Isotropic = 114.2211 Anisotropy = 111.7525 XX= 114.2168 YX= 67.1126 ZX= 10.8313 XY= 71.9673 YY= 113.8697 ZY= 15.0344 XZ= 9.2849 YZ= 20.0085 ZZ= 114.5768 Eigenvalues: 44.0883 109.8523 188.7228 17 C Isotropic = 69.4963 Anisotropy = 119.6768 XX= 75.4177 YX= -20.6585 ZX= 16.7446 XY= -24.8502 YY= 65.9525 ZY= -73.8357 XZ= 14.3181 YZ= -71.7886 ZZ= 67.1189 Eigenvalues: -6.6319 65.8401 149.2808 18 C Isotropic = 67.7963 Anisotropy = 152.9344 XX= 70.8368 YX= 70.0629 ZX= 66.6115 XY= 77.8757 YY= 92.5171 ZY= -7.7328 XZ= 49.5745 YZ= 12.4054 ZZ= 40.0351 Eigenvalues: -25.0260 58.6624 169.7526 19 H Isotropic = 31.7474 Anisotropy = 21.8940 XX= 26.1587 YX= 5.7055 ZX= 0.4927 XY= 5.7951 YY= 42.1200 ZY= -7.2681 XZ= 0.6300 YZ= -7.2025 ZZ= 26.9636 Eigenvalues: 21.8411 27.0578 46.3434 20 H Isotropic = 27.4725 Anisotropy = 15.1032 XX= 28.9488 YX= -3.5198 ZX= -7.0781 XY= -3.1237 YY= 24.3961 ZY= 1.3687 XZ= -7.6255 YZ= 3.1136 ZZ= 29.0724 Eigenvalues: 21.3556 23.5205 37.5413 21 H Isotropic = 28.3000 Anisotropy = 12.2275 XX= 25.2593 YX= 0.5273 ZX= -5.3979 XY= -1.6322 YY= 33.9013 ZY= -5.9770 XZ= -2.8956 YZ= -4.0557 ZZ= 25.7395 Eigenvalues: 20.1726 28.2757 36.4517 22 H Isotropic = 28.1237 Anisotropy = 4.6692 XX= 25.0438 YX= 3.6764 ZX= 0.7424 XY= 3.6874 YY= 28.1223 ZY= 0.9595 XZ= -1.5068 YZ= -0.3343 ZZ= 31.2050 Eigenvalues: 22.5644 30.5702 31.2365 23 H Isotropic = 28.1535 Anisotropy = 5.8972 XX= 31.9234 YX= -1.1712 ZX= 0.1772 XY= 2.2423 YY= 30.0800 ZY= -0.7796 XZ= 1.3253 YZ= -1.8276 ZZ= 22.4571 Eigenvalues: 22.1698 30.2058 32.0850 24 H Isotropic = 28.6644 Anisotropy = 10.0394 XX= 34.8595 YX= -1.1292 ZX= 0.5219 XY= -1.9110 YY= 27.8133 ZY= 1.0495 XZ= 2.9760 YZ= 1.3607 ZZ= 23.3202 Eigenvalues: 22.6614 27.9744 35.3573 25 H Isotropic = 28.5454 Anisotropy = 7.2783 XX= 28.0088 YX= 3.9326 ZX= 0.5103 XY= 2.4710 YY= 24.8269 ZY= 1.3834 XZ= -0.7218 YZ= 2.7263 ZZ= 32.8004 Eigenvalues: 22.5225 29.7161 33.3976 26 H Isotropic = 26.7795 Anisotropy = 8.8966 XX= 27.1705 YX= 2.9386 ZX= 0.3512 XY= 1.1278 YY= 30.7095 ZY= 4.5080 XZ= -1.5105 YZ= 3.0698 ZZ= 22.4584 Eigenvalues: 20.7192 26.9087 32.7106 27 H Isotropic = 26.7310 Anisotropy = 8.5981 XX= 27.3575 YX= 0.0440 ZX= -3.4436 XY= 1.6924 YY= 24.8116 ZY= -3.6330 XZ= -4.1534 YZ= -2.0331 ZZ= 28.0240 Eigenvalues: 22.6646 25.0654 32.4630 28 H Isotropic = 28.8196 Anisotropy = 8.9135 XX= 26.9297 YX= 1.1325 ZX= -1.8215 XY= 0.1136 YY= 32.7000 ZY= -4.0878 XZ= -1.6206 YZ= -3.4366 ZZ= 26.8290 Eigenvalues: 24.3265 27.3703 34.7619 29 H Isotropic = 28.5901 Anisotropy = 9.5592 XX= 31.0499 YX= -1.7039 ZX= 4.6507 XY= -0.6064 YY= 25.3516 ZY= 0.5174 XZ= 4.5736 YZ= -0.2135 ZZ= 29.3689 Eigenvalues: 24.5420 26.2654 34.9629 30 H Isotropic = 29.2096 Anisotropy = 9.4998 XX= 28.6015 YX= -3.8056 ZX= -3.9215 XY= -4.6659 YY= 28.3648 ZY= 2.2816 XZ= -2.9965 YZ= 1.1125 ZZ= 30.6626 Eigenvalues: 23.9691 28.1169 35.5429 31 H Isotropic = 29.7786 Anisotropy = 9.8800 XX= 33.5399 YX= -4.0871 ZX= 2.0539 XY= -3.0681 YY= 31.2729 ZY= 1.9239 XZ= 2.8363 YZ= -0.4084 ZZ= 24.5230 Eigenvalues: 23.5163 29.4543 36.3653 32 H Isotropic = 29.0490 Anisotropy = 9.8972 XX= 30.2104 YX= 3.3223 ZX= -2.1553 XY= 4.8850 YY= 25.3697 ZY= -0.8863 XZ= -4.7191 YZ= -1.3256 ZZ= 31.5670 Eigenvalues: 22.9500 28.5499 35.6471 33 H Isotropic = 29.0114 Anisotropy = 10.9607 XX= 31.3903 YX= 3.4410 ZX= 1.1857 XY= 4.2967 YY= 25.4326 ZY= 4.7410 XZ= 2.2221 YZ= 5.7459 ZZ= 30.2114 Eigenvalues: 21.4499 29.2659 36.3186 34 H Isotropic = 22.9951 Anisotropy = 2.8942 XX= 23.8806 YX= 0.9754 ZX= -0.6345 XY= 0.4422 YY= 22.7159 ZY= 2.1870 XZ= -1.0430 YZ= 2.5387 ZZ= 22.3888 Eigenvalues: 19.8829 24.1778 24.9245 35 H Isotropic = 23.9601 Anisotropy = 8.6710 XX= 23.3665 YX= -2.0697 ZX= 1.6483 XY= -3.5281 YY= 21.4346 ZY= -3.6312 XZ= 2.2751 YZ= -2.2786 ZZ= 27.0791 Eigenvalues: 19.1774 22.9621 29.7407 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.75941 -19.21379 -14.60498 -14.45972 -14.43389 Alpha occ. eigenvalues -- -14.42835 -10.44775 -10.41268 -10.40209 -10.39813 Alpha occ. eigenvalues -- -10.39295 -10.36708 -10.35067 -10.34783 -10.33149 Alpha occ. eigenvalues -- -10.32944 -10.32801 -10.25908 -8.21721 -6.14938 Alpha occ. eigenvalues -- -6.14540 -6.14205 -1.23792 -1.15894 -1.15591 Alpha occ. eigenvalues -- -1.08585 -1.05610 -1.02089 -0.99967 -0.97009 Alpha occ. eigenvalues -- -0.92788 -0.90076 -0.87669 -0.84332 -0.81762 Alpha occ. eigenvalues -- -0.79527 -0.77345 -0.75682 -0.74361 -0.71116 Alpha occ. eigenvalues -- -0.69743 -0.67620 -0.65421 -0.64837 -0.64252 Alpha occ. eigenvalues -- -0.62447 -0.61546 -0.60178 -0.59636 -0.59002 Alpha occ. eigenvalues -- -0.57346 -0.57137 -0.56597 -0.55884 -0.55422 Alpha occ. eigenvalues -- -0.55075 -0.54355 -0.52230 -0.50889 -0.50396 Alpha occ. eigenvalues -- -0.48817 -0.47963 -0.47007 -0.44751 -0.42388 Alpha occ. eigenvalues -- -0.41131 -0.40998 -0.37683 -0.36646 -0.35881 Alpha virt. eigenvalues -- -0.21328 -0.14841 -0.13845 -0.13589 -0.11977 Alpha virt. eigenvalues -- -0.06602 -0.04030 -0.02937 -0.00689 -0.00201 Alpha virt. eigenvalues -- 0.01313 0.02091 0.03427 0.03574 0.04507 Alpha virt. eigenvalues -- 0.05699 0.06135 0.06494 0.07406 0.08195 Alpha virt. eigenvalues -- 0.08933 0.09568 0.10115 0.10309 0.11285 Alpha virt. eigenvalues -- 0.11585 0.12353 0.13374 0.13741 0.14980 Alpha virt. eigenvalues -- 0.15843 0.17101 0.17800 0.19606 0.22738 Alpha virt. eigenvalues -- 0.24526 0.26960 0.28010 0.30723 0.31670 Alpha virt. eigenvalues -- 0.35613 0.36481 0.36695 0.38209 0.43364 Alpha virt. eigenvalues -- 0.45036 0.49372 0.50582 0.52096 0.53337 Alpha virt. eigenvalues -- 0.53625 0.55454 0.57950 0.58823 0.59892 Alpha virt. eigenvalues -- 0.61326 0.62665 0.63780 0.64446 0.64991 Alpha virt. eigenvalues -- 0.65314 0.66488 0.67445 0.68175 0.68447 Alpha virt. eigenvalues -- 0.70190 0.71000 0.71920 0.72996 0.73518 Alpha virt. eigenvalues -- 0.75476 0.75671 0.76388 0.77322 0.78740 Alpha virt. eigenvalues -- 0.81890 0.82519 0.83152 0.84812 0.85284 Alpha virt. eigenvalues -- 0.87280 0.88277 0.88874 0.89796 0.92491 Alpha virt. eigenvalues -- 0.92587 0.92905 0.95270 0.95560 0.96772 Alpha virt. eigenvalues -- 0.97110 0.97980 0.98851 0.99788 1.00650 Alpha virt. eigenvalues -- 1.01359 1.02069 1.04279 1.06017 1.09760 Alpha virt. eigenvalues -- 1.12976 1.13576 1.13957 1.15092 1.16892 Alpha virt. eigenvalues -- 1.21485 1.24191 1.25705 1.26778 1.28683 Alpha virt. eigenvalues -- 1.31189 1.34336 1.36082 1.40349 1.42435 Alpha virt. eigenvalues -- 1.45172 1.48848 1.50527 1.51378 1.56641 Alpha virt. eigenvalues -- 1.60989 1.63296 1.68523 1.73292 1.77967 Alpha virt. eigenvalues -- 1.81287 1.82805 1.86310 1.86873 1.88043 Alpha virt. eigenvalues -- 1.89172 1.90988 1.91939 1.92740 1.94202 Alpha virt. eigenvalues -- 1.95526 1.96366 1.96661 1.99328 1.99979 Alpha virt. eigenvalues -- 2.01360 2.02845 2.05837 2.07047 2.08918 Alpha virt. eigenvalues -- 2.10310 2.10758 2.12706 2.13620 2.16571 Alpha virt. eigenvalues -- 2.19248 2.20827 2.22836 2.23635 2.27638 Alpha virt. eigenvalues -- 2.27989 2.30200 2.30844 2.33368 2.39090 Alpha virt. eigenvalues -- 2.42631 2.43018 2.45050 2.45465 2.47391 Alpha virt. eigenvalues -- 2.49509 2.50193 2.53559 2.55646 2.56209 Alpha virt. eigenvalues -- 2.57879 2.59794 2.60886 2.62420 2.66982 Alpha virt. eigenvalues -- 2.67647 2.68765 2.74454 2.75191 2.80377 Alpha virt. eigenvalues -- 2.85466 2.88710 2.93362 2.95597 2.98888 Alpha virt. eigenvalues -- 3.22207 3.27930 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.650290 2 O -0.476084 3 N -0.601353 4 N -0.722306 5 N -0.599983 6 N -0.555452 7 C 0.012967 8 C -0.379773 9 C -0.137505 10 C -0.410620 11 C -0.425162 12 C 0.428269 13 C 0.576872 14 C -0.355066 15 C 0.366982 16 C -0.137371 17 C -0.042124 18 C 0.186518 19 H 0.279913 20 H 0.269001 21 H 0.233936 22 H 0.143420 23 H 0.146845 24 H 0.225784 25 H 0.226871 26 H 0.228758 27 H 0.218918 28 H 0.192451 29 H 0.203159 30 H 0.183894 31 H 0.228055 32 H 0.200155 33 H 0.202699 34 H 0.270034 35 H 0.167007 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.650290 2 O -0.196171 3 N -0.098416 4 N -0.722306 5 N -0.599983 6 N -0.555452 7 C 0.303232 8 C 0.072882 9 C 0.310171 10 C 0.168884 11 C 0.205746 12 C 0.428269 13 C 0.576872 14 C -0.355066 15 C 0.366982 16 C -0.137371 17 C 0.227910 18 C 0.353525 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 6111.6711 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5397 Y= -4.8719 Z= 0.5947 Tot= 5.5262 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C12H17N4O1S1(1+)\MILO\23-Dec-20 06\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Thiamin_3668\ \1,1\S,0,-1.1084885844,-2.7315649821,1.5907225072\O,0,3.0339812983,-4. 3991572675,-0.1118308252\N,0,0.4129167505,3.6531561248,0.656825337\N,0 ,-0.850281202,-0.2365063664,1.3357310076\N,0,0.0317479966,3.3691042565 ,-1.5989483595\N,0,-1.3602329025,1.6477441622,-2.4881058389\C,0,1.8865 472019,-3.5855389685,-0.2051466265\C,0,1.6728584645,-3.0181592287,1.20 99252111\C,0,-1.2137423048,1.2156129385,1.262691085\C,0,-0.2574268426, 3.1939730962,-4.0059785715\C,0,1.610523779,0.1889143732,0.9364435371\C ,0,-0.534888031,2.7088937034,-2.6136469096\C,0,-0.2084459594,2.9454852 007,-0.3491916856\C,0,0.496199723,-2.094128818,1.3161085348\C,0,0.4550 28748,-0.7279612971,1.1958326408\C,0,-1.0003227081,1.7976718637,-0.109 8296781\C,0,-1.767813131,-1.1735117994,1.5465793129\C,0,-1.5680652741, 1.2199058106,-1.2472927548\H,0,3.2165191765,-4.79086404,-0.9798566269\ H,0,0.8717946996,4.4924091832,0.317278787\H,0,-0.0873959065,3.80050085 45,1.5235195856\H,0,0.9952810182,-4.1554471028,-0.5155213736\H,0,2.016 7562743,-2.7582523123,-0.9212106997\H,0,1.5640691535,-3.8584981649,1.9 039258289\H,0,2.5829312917,-2.4877228535,1.5076200865\H,0,-2.256087289 8,1.2718288625,1.591096491\H,0,-0.6070756026,1.7187745937,2.0183152943 \H,0,0.0440718754,2.3580734761,-4.6450465066\H,0,-1.1734559686,3.61089 71832,-4.4413231102\H,0,0.5168131302,3.9622397249,-4.001191929\H,0,1.6 429673793,0.4955235327,-0.1143821402\H,0,1.5637798279,1.0989671189,1.5 415098247\H,0,2.5471087028,-0.3214064211,1.1686460708\H,0,-2.816978626 1,-0.948765734,1.6824380992\H,0,-2.2189086617,0.3486114657,-1.15021079 21\\Version=IA64L-G03RevC.02\State=1-A\HF=-1152.7212616\RMSD=2.793e-09 \Dipole=-0.8036923,-0.4633093,1.9663474\PG=C01 [X(C12H17N4O1S1)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 1 minutes 34.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 17:12:44 2006.