Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6054.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6055. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_kynurenine_3622 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6347 -2.7867 -1.1073 C 2.0362 -2.7722 -1.0657 C -0.0757 -1.5737 -1.1158 C 2.7195 -1.5471 -1.0119 C -1.4497 1.1013 -0.4385 C 0.5796 -0.3141 -1.0638 C 2.0043 -0.3287 -0.9887 C -1.3515 1.3879 1.0907 C -0.1671 0.8729 -1.1045 C -2.6198 1.505 1.7955 N 2.7327 0.764 -0.8682 N -0.5194 0.3851 1.7768 O -2.6459 1.8212 2.9806 O 0.2783 1.8204 -1.7417 O -3.7042 1.3035 1.2667 H 0.1337 -3.6782 -1.138 H 2.5564 -3.6532 -1.0714 H -1.092 -1.653 -1.1773 H 3.7431 -1.5635 -0.9797 H -1.9613 1.9568 -0.8942 H -2.128 0.2669 -0.6211 H -0.8333 2.3452 1.2022 H 3.6665 0.7146 -0.9185 H 2.324 1.5922 -0.7211 H -0.4424 0.6568 2.7594 H -1.009 -0.5111 1.741 H -3.4096 1.8876 3.4147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 estimate D2E/DX2 ! ! R2 R(1,3) 1.4057 estimate D2E/DX2 ! ! R3 R(1,16) 1.0231 estimate D2E/DX2 ! ! R4 R(2,4) 1.4038 estimate D2E/DX2 ! ! R5 R(2,17) 1.0231 estimate D2E/DX2 ! ! R6 R(3,6) 1.4208 estimate D2E/DX2 ! ! R7 R(3,18) 1.0212 estimate D2E/DX2 ! ! R8 R(4,7) 1.413 estimate D2E/DX2 ! ! R9 R(4,19) 1.0242 estimate D2E/DX2 ! ! R10 R(5,8) 1.5589 estimate D2E/DX2 ! ! R11 R(5,9) 1.4631 estimate D2E/DX2 ! ! R12 R(5,20) 1.096 estimate D2E/DX2 ! ! R13 R(5,21) 1.0907 estimate D2E/DX2 ! ! R14 R(6,7) 1.4268 estimate D2E/DX2 ! ! R15 R(6,9) 1.4029 estimate D2E/DX2 ! ! R16 R(7,11) 1.3187 estimate D2E/DX2 ! ! R17 R(8,10) 1.4557 estimate D2E/DX2 ! ! R18 R(8,12) 1.4727 estimate D2E/DX2 ! ! R19 R(8,22) 1.0943 estimate D2E/DX2 ! ! R20 R(9,14) 1.2256 estimate D2E/DX2 ! ! R21 R(10,13) 1.2268 estimate D2E/DX2 ! ! R22 R(10,15) 1.2232 estimate D2E/DX2 ! ! R23 R(11,23) 0.9365 estimate D2E/DX2 ! ! R24 R(11,24) 0.9352 estimate D2E/DX2 ! ! R25 R(12,25) 1.0224 estimate D2E/DX2 ! ! R26 R(12,26) 1.0218 estimate D2E/DX2 ! ! R27 R(13,27) 0.881 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7597 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.9571 estimate D2E/DX2 ! ! A3 A(3,1,16) 120.2818 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.78 estimate D2E/DX2 ! ! A5 A(1,2,17) 119.9416 estimate D2E/DX2 ! ! A6 A(4,2,17) 120.2781 estimate D2E/DX2 ! ! A7 A(1,3,6) 122.1192 estimate D2E/DX2 ! ! A8 A(1,3,18) 115.8662 estimate D2E/DX2 ! ! A9 A(6,3,18) 122.0072 estimate D2E/DX2 ! ! A10 A(2,4,7) 120.449 estimate D2E/DX2 ! ! A11 A(2,4,19) 118.2733 estimate D2E/DX2 ! ! A12 A(7,4,19) 121.2743 estimate D2E/DX2 ! ! A13 A(8,5,9) 114.8337 estimate D2E/DX2 ! ! A14 A(8,5,20) 107.0827 estimate D2E/DX2 ! ! A15 A(8,5,21) 110.1231 estimate D2E/DX2 ! ! A16 A(9,5,20) 109.9848 estimate D2E/DX2 ! ! A17 A(9,5,21) 110.4584 estimate D2E/DX2 ! ! A18 A(20,5,21) 103.7232 estimate D2E/DX2 ! ! A19 A(3,6,7) 116.9624 estimate D2E/DX2 ! ! A20 A(3,6,9) 120.235 estimate D2E/DX2 ! ! A21 A(7,6,9) 122.7971 estimate D2E/DX2 ! ! A22 A(4,7,6) 120.89 estimate D2E/DX2 ! ! A23 A(4,7,11) 115.8749 estimate D2E/DX2 ! ! A24 A(6,7,11) 123.2217 estimate D2E/DX2 ! ! A25 A(5,8,10) 115.7753 estimate D2E/DX2 ! ! A26 A(5,8,12) 111.5562 estimate D2E/DX2 ! ! A27 A(5,8,22) 106.8951 estimate D2E/DX2 ! ! A28 A(10,8,12) 108.7538 estimate D2E/DX2 ! ! A29 A(10,8,22) 107.0313 estimate D2E/DX2 ! ! A30 A(12,8,22) 106.3001 estimate D2E/DX2 ! ! A31 A(5,9,6) 125.8343 estimate D2E/DX2 ! ! A32 A(5,9,14) 115.7557 estimate D2E/DX2 ! ! A33 A(6,9,14) 118.4084 estimate D2E/DX2 ! ! A34 A(8,10,13) 120.4619 estimate D2E/DX2 ! ! A35 A(8,10,15) 123.357 estimate D2E/DX2 ! ! A36 A(13,10,15) 116.181 estimate D2E/DX2 ! ! A37 A(7,11,23) 120.143 estimate D2E/DX2 ! ! A38 A(7,11,24) 120.4496 estimate D2E/DX2 ! ! A39 A(23,11,24) 119.4028 estimate D2E/DX2 ! ! A40 A(8,12,25) 108.0205 estimate D2E/DX2 ! ! A41 A(8,12,26) 108.0694 estimate D2E/DX2 ! ! A42 A(25,12,26) 107.6279 estimate D2E/DX2 ! ! A43 A(10,13,27) 120.9215 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.985 estimate D2E/DX2 ! ! D2 D(3,1,2,17) -179.2249 estimate D2E/DX2 ! ! D3 D(16,1,2,4) -179.4471 estimate D2E/DX2 ! ! D4 D(16,1,2,17) 0.343 estimate D2E/DX2 ! ! D5 D(2,1,3,6) -0.9341 estimate D2E/DX2 ! ! D6 D(2,1,3,18) 178.0911 estimate D2E/DX2 ! ! D7 D(16,1,3,6) 179.4994 estimate D2E/DX2 ! ! D8 D(16,1,3,18) -1.4754 estimate D2E/DX2 ! ! D9 D(1,2,4,7) 0.5028 estimate D2E/DX2 ! ! D10 D(1,2,4,19) 179.8375 estimate D2E/DX2 ! ! D11 D(17,2,4,7) -179.2866 estimate D2E/DX2 ! ! D12 D(17,2,4,19) 0.0482 estimate D2E/DX2 ! ! D13 D(1,3,6,7) -0.5923 estimate D2E/DX2 ! ! D14 D(1,3,6,9) 178.5771 estimate D2E/DX2 ! ! D15 D(18,3,6,7) -179.558 estimate D2E/DX2 ! ! D16 D(18,3,6,9) -0.3886 estimate D2E/DX2 ! ! D17 D(2,4,7,6) -2.0864 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 176.6238 estimate D2E/DX2 ! ! D19 D(19,4,7,6) 178.5991 estimate D2E/DX2 ! ! D20 D(19,4,7,11) -2.6908 estimate D2E/DX2 ! ! D21 D(9,5,8,10) -174.9587 estimate D2E/DX2 ! ! D22 D(9,5,8,12) -49.8847 estimate D2E/DX2 ! ! D23 D(9,5,8,22) 65.9244 estimate D2E/DX2 ! ! D24 D(20,5,8,10) 62.6166 estimate D2E/DX2 ! ! D25 D(20,5,8,12) -172.3094 estimate D2E/DX2 ! ! D26 D(20,5,8,22) -56.5003 estimate D2E/DX2 ! ! D27 D(21,5,8,10) -49.5262 estimate D2E/DX2 ! ! D28 D(21,5,8,12) 75.5478 estimate D2E/DX2 ! ! D29 D(21,5,8,22) -168.6431 estimate D2E/DX2 ! ! D30 D(8,5,9,6) 78.0524 estimate D2E/DX2 ! ! D31 D(8,5,9,14) -101.4651 estimate D2E/DX2 ! ! D32 D(20,5,9,6) -161.1025 estimate D2E/DX2 ! ! D33 D(20,5,9,14) 19.3801 estimate D2E/DX2 ! ! D34 D(21,5,9,6) -47.2054 estimate D2E/DX2 ! ! D35 D(21,5,9,14) 133.2772 estimate D2E/DX2 ! ! D36 D(3,6,7,4) 2.0861 estimate D2E/DX2 ! ! D37 D(3,6,7,11) -176.5266 estimate D2E/DX2 ! ! D38 D(9,6,7,4) -177.0602 estimate D2E/DX2 ! ! D39 D(9,6,7,11) 4.3271 estimate D2E/DX2 ! ! D40 D(3,6,9,5) 39.0369 estimate D2E/DX2 ! ! D41 D(3,6,9,14) -141.4572 estimate D2E/DX2 ! ! D42 D(7,6,9,5) -141.8438 estimate D2E/DX2 ! ! D43 D(7,6,9,14) 37.662 estimate D2E/DX2 ! ! D44 D(4,7,11,23) 8.1417 estimate D2E/DX2 ! ! D45 D(4,7,11,24) -171.0715 estimate D2E/DX2 ! ! D46 D(6,7,11,23) -173.1815 estimate D2E/DX2 ! ! D47 D(6,7,11,24) 7.6053 estimate D2E/DX2 ! ! D48 D(5,8,10,13) -174.9202 estimate D2E/DX2 ! ! D49 D(5,8,10,15) 4.9898 estimate D2E/DX2 ! ! D50 D(12,8,10,13) 58.5788 estimate D2E/DX2 ! ! D51 D(12,8,10,15) -121.5112 estimate D2E/DX2 ! ! D52 D(22,8,10,13) -55.878 estimate D2E/DX2 ! ! D53 D(22,8,10,15) 124.032 estimate D2E/DX2 ! ! D54 D(5,8,12,25) 176.4221 estimate D2E/DX2 ! ! D55 D(5,8,12,26) -67.4029 estimate D2E/DX2 ! ! D56 D(10,8,12,25) -54.6835 estimate D2E/DX2 ! ! D57 D(10,8,12,26) 61.4915 estimate D2E/DX2 ! ! D58 D(22,8,12,25) 60.2493 estimate D2E/DX2 ! ! D59 D(22,8,12,26) 176.4242 estimate D2E/DX2 ! ! D60 D(8,10,13,27) -179.5091 estimate D2E/DX2 ! ! D61 D(15,10,13,27) 0.5747 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 141 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402192 0.000000 3 C 1.405742 2.428793 0.000000 4 C 2.427365 1.403803 2.797257 0.000000 5 C 4.461901 5.248703 3.082570 4.972428 0.000000 6 C 2.473596 2.857261 1.420815 2.470254 2.551944 7 C 2.816316 2.444921 2.427464 1.412993 3.778589 8 C 5.118933 5.782128 3.907350 5.441341 1.558921 9 C 3.746407 4.259435 2.448333 3.767948 1.463142 10 C 6.118554 6.939686 4.942318 6.760542 2.553990 11 N 4.131131 3.609547 3.662411 2.315601 4.217924 12 N 4.439628 4.957766 3.521491 4.690492 2.507181 13 O 6.978969 7.706746 5.908618 7.488192 3.693155 14 O 4.664210 4.963785 3.469435 4.222810 2.280662 15 O 6.418073 7.416442 5.207744 7.387954 2.833966 16 H 1.023091 2.108452 2.115009 3.353185 5.083313 17 H 2.108327 1.023133 3.354734 2.113244 6.249374 18 H 2.066802 3.324259 1.021243 3.816557 2.874012 19 H 3.342851 2.093289 3.821238 1.024238 5.861675 20 H 5.411600 6.194583 4.008619 5.848167 1.096028 21 H 4.146489 5.174395 2.800798 5.190528 1.090714 22 H 5.815945 6.290086 4.615719 5.716172 2.149217 23 H 4.635360 3.851924 4.390821 2.453736 5.153197 24 H 4.709315 4.387433 3.992151 3.177450 3.815974 25 H 5.288592 5.703761 4.486287 5.392355 3.382129 26 H 3.999115 4.718409 3.187707 4.749049 2.746684 27 H 7.658585 8.452482 6.604613 8.304084 4.393931 6 7 8 9 10 6 C 0.000000 7 C 1.426753 0.000000 8 C 3.356758 4.304883 0.000000 9 C 1.402921 2.484397 2.546946 0.000000 10 C 4.660567 5.700572 1.455692 3.850362 0.000000 11 N 2.415864 1.318742 4.572442 2.911449 6.024420 12 N 3.125010 3.811373 1.472661 2.943459 2.380379 13 O 5.596475 6.480877 2.331296 4.871526 1.226836 14 O 2.259739 2.857397 3.296330 1.225627 4.583693 15 O 5.137976 6.351211 2.360783 4.280080 1.223174 16 H 3.394334 3.839347 5.730470 4.561153 6.561459 17 H 3.880385 3.371046 6.734913 5.282436 7.849789 18 H 2.144710 3.372894 3.802399 2.690894 4.598334 19 H 3.402324 2.132660 6.241175 4.608827 7.589725 20 H 3.412026 4.578037 2.152982 2.106708 2.805750 21 H 2.804397 4.191154 2.188573 2.108564 2.759477 22 H 3.768676 4.472332 1.094252 2.816444 2.061437 23 H 3.257037 1.963749 5.447067 3.841373 6.892612 24 H 2.606598 1.965623 4.102884 2.621062 5.548156 25 H 4.074799 4.583209 2.036057 3.879718 2.527769 26 H 3.229452 4.069952 2.036270 3.274312 2.581144 27 H 6.388909 7.322037 3.144273 5.653901 1.841732 11 12 13 14 15 11 N 0.000000 12 N 4.209008 0.000000 13 O 6.697781 2.834346 0.000000 14 O 2.811239 3.882815 5.554373 0.000000 15 O 6.803127 3.353597 2.079775 5.017765 0.000000 16 H 5.153711 5.043115 7.411642 5.533531 6.732711 17 H 4.425384 5.820709 8.570396 5.966518 8.320499 18 H 4.534949 3.634340 5.636737 3.776344 4.640864 19 H 2.539802 5.437301 8.243755 4.902679 8.290252 20 H 4.843251 3.418122 3.937149 2.398472 2.852015 21 H 4.892297 2.889894 3.956806 3.075612 2.668845 22 H 4.416232 2.066565 2.592837 3.190238 3.054728 23 H 0.936458 4.989486 7.501596 3.657916 7.710326 24 H 0.935195 3.972596 6.201204 2.297518 6.354045 25 H 4.822057 1.022376 2.502033 4.704601 3.644957 26 H 4.736467 1.021844 3.107358 4.384317 3.283571 27 H 7.571893 3.646022 0.880959 6.339841 2.245410 16 17 18 19 20 16 H 0.000000 17 H 2.423744 0.000000 18 H 2.367556 4.162071 0.000000 19 H 4.186261 2.404893 4.839964 0.000000 20 H 6.016784 7.205076 3.723773 6.703730 0.000000 21 H 4.576711 6.124831 2.251371 6.160258 1.719923 22 H 6.533986 7.255352 4.659887 6.401723 2.412080 23 H 5.641414 4.509255 5.321262 2.280209 5.763314 24 H 5.722616 5.262218 4.733761 3.469749 4.304264 25 H 5.857802 6.499533 4.610289 6.035645 4.164835 26 H 4.430003 5.522179 3.134852 5.576039 3.733857 27 H 8.016245 9.296167 6.244484 9.076451 4.546315 21 22 23 24 25 21 H 0.000000 22 H 3.052868 0.000000 23 H 5.819374 5.234924 0.000000 24 H 4.646152 3.772882 1.616000 0.000000 25 H 3.797506 2.329886 5.514830 4.543327 0.000000 26 H 2.727079 2.911980 5.516845 4.647009 1.649898 27 H 4.533966 3.426642 8.379961 7.075752 3.278500 26 27 26 H 0.000000 27 H 3.783902 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500292 -2.013492 -0.531717 2 6 0 3.510064 -1.485088 0.285164 3 6 0 1.411505 -1.206662 -0.905450 4 6 0 3.416388 -0.160687 0.741069 5 6 0 -1.183812 0.450791 -1.044791 6 6 0 1.281849 0.138189 -0.465816 7 6 0 2.306188 0.640259 0.391084 8 6 0 -1.985021 0.314090 0.285476 9 6 0 0.193950 0.917381 -0.887151 10 6 0 -3.318911 -0.256285 0.165274 11 7 0 2.275539 1.846031 0.924239 12 7 0 -1.232343 -0.450389 1.294327 13 8 0 -4.059446 -0.317542 1.141482 14 8 0 0.388442 2.099912 -1.143966 15 8 0 -3.770959 -0.694625 -0.883376 16 1 0 2.561587 -2.981028 -0.858569 17 1 0 4.309728 -2.066179 0.549121 18 1 0 0.726602 -1.641861 -1.525488 19 1 0 4.165631 0.200885 1.338532 20 1 0 -1.741974 1.141380 -1.687301 21 1 0 -1.206890 -0.490592 -1.595176 22 1 0 -2.103462 1.323677 0.690561 23 1 0 3.013706 2.167696 1.402354 24 1 0 1.514645 2.382947 0.838493 25 1 0 -1.777835 -0.455654 2.159002 26 1 0 -1.157950 -1.416365 0.969490 27 1 0 -4.865414 -0.667332 1.077055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1625548 0.3356820 0.3115403 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 988.9911889968 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) 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) The electronic state of the initial guess is 1-A. 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) = -723.385245565 A.U. after 15 cycles Convg = 0.8452D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20636 -19.11484 -19.11383 -14.33120 -14.32867 Alpha occ. eigenvalues -- -10.31155 -10.25312 -10.23838 -10.23264 -10.18660 Alpha occ. eigenvalues -- -10.18430 -10.18199 -10.18026 -10.17257 -10.16669 Alpha occ. eigenvalues -- -1.17353 -1.02566 -1.00491 -0.94786 -0.90935 Alpha occ. eigenvalues -- -0.83342 -0.77576 -0.75624 -0.73183 -0.72791 Alpha occ. eigenvalues -- -0.65647 -0.63554 -0.61250 -0.56548 -0.54195 Alpha occ. eigenvalues -- -0.53643 -0.51573 -0.51229 -0.49008 -0.47648 Alpha occ. eigenvalues -- -0.47451 -0.45144 -0.44245 -0.43588 -0.42435 Alpha occ. eigenvalues -- -0.41683 -0.39291 -0.38536 -0.37494 -0.36551 Alpha occ. eigenvalues -- -0.35843 -0.35338 -0.33347 -0.31155 -0.30764 Alpha occ. eigenvalues -- -0.28217 -0.24823 -0.23615 -0.22955 -0.19054 Alpha virt. eigenvalues -- -0.03709 0.01135 0.01682 0.04445 0.07664 Alpha virt. eigenvalues -- 0.09831 0.10730 0.11200 0.12437 0.13458 Alpha virt. eigenvalues -- 0.15599 0.16318 0.16971 0.17986 0.18867 Alpha virt. eigenvalues -- 0.19589 0.21481 0.23505 0.24825 0.26870 Alpha virt. eigenvalues -- 0.28572 0.28799 0.30371 0.33378 0.33508 Alpha virt. eigenvalues -- 0.35675 0.37406 0.40274 0.41991 0.46429 Alpha virt. eigenvalues -- 0.49926 0.50904 0.52179 0.53760 0.54265 Alpha virt. eigenvalues -- 0.54876 0.55598 0.57365 0.58274 0.58907 Alpha virt. eigenvalues -- 0.59538 0.60516 0.61282 0.61987 0.62591 Alpha virt. eigenvalues -- 0.63720 0.64896 0.65801 0.66997 0.68132 Alpha virt. eigenvalues -- 0.68960 0.70533 0.71062 0.72566 0.74431 Alpha virt. eigenvalues -- 0.75599 0.78309 0.80003 0.82357 0.82751 Alpha virt. eigenvalues -- 0.85346 0.85851 0.87325 0.87961 0.88308 Alpha virt. eigenvalues -- 0.89275 0.89731 0.90365 0.91829 0.93272 Alpha virt. eigenvalues -- 0.94120 0.94360 0.95367 0.95978 0.97029 Alpha virt. eigenvalues -- 0.97197 0.98536 1.00029 1.00394 1.01197 Alpha virt. eigenvalues -- 1.03103 1.05615 1.08261 1.09227 1.10476 Alpha virt. eigenvalues -- 1.11816 1.13289 1.15359 1.17350 1.19217 Alpha virt. eigenvalues -- 1.21145 1.24744 1.25584 1.28630 1.32331 Alpha virt. eigenvalues -- 1.35404 1.37456 1.38419 1.41946 1.43853 Alpha virt. eigenvalues -- 1.45985 1.47494 1.48145 1.49180 1.50203 Alpha virt. eigenvalues -- 1.51841 1.55542 1.57321 1.63094 1.63739 Alpha virt. eigenvalues -- 1.64721 1.68356 1.69869 1.70620 1.76826 Alpha virt. eigenvalues -- 1.77971 1.79562 1.80288 1.80804 1.83310 Alpha virt. eigenvalues -- 1.84869 1.86893 1.87538 1.88687 1.91416 Alpha virt. eigenvalues -- 1.93418 1.96464 1.98075 1.98540 2.00408 Alpha virt. eigenvalues -- 2.01622 2.03210 2.04741 2.05288 2.06792 Alpha virt. eigenvalues -- 2.08325 2.09625 2.11893 2.13958 2.16831 Alpha virt. eigenvalues -- 2.18469 2.18775 2.21571 2.23429 2.26630 Alpha virt. eigenvalues -- 2.28873 2.30475 2.33431 2.34017 2.38906 Alpha virt. eigenvalues -- 2.39927 2.43659 2.46238 2.46861 2.50123 Alpha virt. eigenvalues -- 2.56420 2.58024 2.58907 2.60973 2.62382 Alpha virt. eigenvalues -- 2.65207 2.66559 2.67150 2.69273 2.73043 Alpha virt. eigenvalues -- 2.74148 2.74664 2.79919 2.84418 2.89596 Alpha virt. eigenvalues -- 2.89780 2.93909 2.97973 3.02184 3.04212 Alpha virt. eigenvalues -- 3.07938 3.19787 3.31895 3.44791 3.79993 Alpha virt. eigenvalues -- 3.90590 3.93006 4.06353 4.10492 4.14994 Alpha virt. eigenvalues -- 4.17343 4.19615 4.30949 4.34603 4.38072 Alpha virt. eigenvalues -- 4.42151 4.51228 4.73485 4.78159 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.138377 2 C -0.115757 3 C -0.207310 4 C -0.187991 5 C -0.352711 6 C 0.141227 7 C 0.307095 8 C -0.073254 9 C 0.351754 10 C 0.536369 11 N -0.771162 12 N -0.704939 13 O -0.487299 14 O -0.491880 15 O -0.505328 16 H 0.115084 17 H 0.123645 18 H 0.125702 19 H 0.113919 20 H 0.180829 21 H 0.164648 22 H 0.171359 23 H 0.329298 24 H 0.341373 25 H 0.310985 26 H 0.305919 27 H 0.416803 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023293 2 C 0.007888 3 C -0.081608 4 C -0.074073 5 C -0.007235 6 C 0.141227 7 C 0.307095 8 C 0.098106 9 C 0.351754 10 C 0.536369 11 N -0.100491 12 N -0.088035 13 O -0.070496 14 O -0.491880 15 O -0.505328 16 H 0.000000 17 H 0.000000 18 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3616.4651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6920 Y= -1.1052 Z= 4.0738 Tot= 4.2774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.144541367 RMS 0.024369099 Step number 1 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00731 0.01254 0.01352 0.01581 Eigenvalues --- 0.01789 0.01878 0.01907 0.01938 0.01941 Eigenvalues --- 0.01974 0.02032 0.02035 0.02050 0.02050 Eigenvalues --- 0.02120 0.02767 0.02767 0.03875 0.03982 Eigenvalues --- 0.04058 0.04655 0.05128 0.05449 0.07084 Eigenvalues --- 0.09920 0.13206 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18300 0.18999 0.21879 0.21999 Eigenvalues --- 0.22481 0.24460 0.24993 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.26906 0.34125 Eigenvalues --- 0.34326 0.34730 0.35424 0.36574 0.37509 Eigenvalues --- 0.39461 0.39844 0.42526 0.43669 0.43842 Eigenvalues --- 0.43849 0.43961 0.44044 0.44045 0.44140 Eigenvalues --- 0.44170 0.45025 0.45140 0.60862 0.61170 Eigenvalues --- 0.62246 0.76645 0.92418 0.92933 0.93991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=9.767D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.794D-01. Angle between NR and scaled steps= 46.93 degrees. Angle between quadratic step and forces= 15.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04099371 RMS(Int)= 0.00062079 Iteration 2 RMS(Cart)= 0.00116675 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64976 -0.00171 0.00000 -0.00225 -0.00226 2.64750 R2 2.65647 -0.01357 0.00000 -0.01662 -0.01662 2.63984 R3 1.93336 0.05179 0.00000 0.06332 0.06332 1.99668 R4 2.65280 -0.01233 0.00000 -0.01487 -0.01488 2.63793 R5 1.93344 0.05246 0.00000 0.06415 0.06415 1.99759 R6 2.68495 -0.00851 0.00000 -0.01061 -0.01061 2.67434 R7 1.92987 0.05400 0.00000 0.06579 0.06579 1.99566 R8 2.67017 0.00204 0.00000 0.00270 0.00271 2.67287 R9 1.93553 0.05120 0.00000 0.06274 0.06274 1.99827 R10 2.94593 -0.01193 0.00000 -0.01840 -0.01840 2.92754 R11 2.76494 0.03732 0.00000 0.05008 0.05008 2.81502 R12 2.07119 -0.00243 0.00000 -0.00337 -0.00337 2.06782 R13 2.06115 0.00591 0.00000 0.00813 0.00813 2.06928 R14 2.69617 -0.00068 0.00000 -0.00065 -0.00064 2.69553 R15 2.65114 0.05792 0.00000 0.06971 0.06971 2.72085 R16 2.49206 0.05515 0.00000 0.05504 0.05504 2.54711 R17 2.75086 0.03921 0.00000 0.05197 0.05197 2.80283 R18 2.78293 0.00972 0.00000 0.01325 0.01325 2.79618 R19 2.06784 0.00456 0.00000 0.00631 0.00631 2.07414 R20 2.31610 0.02933 0.00000 0.02241 0.02241 2.33851 R21 2.31838 0.14454 0.00000 0.11088 0.11088 2.42927 R22 2.31146 0.02478 0.00000 0.01878 0.01878 2.33024 R23 1.76965 0.08014 0.00000 0.08111 0.08111 1.85076 R24 1.76726 0.08351 0.00000 0.08426 0.08426 1.85152 R25 1.93201 -0.00277 0.00000 -0.00339 -0.00339 1.92862 R26 1.93100 -0.00141 0.00000 -0.00172 -0.00172 1.92929 R27 1.66477 0.11491 0.00000 0.10029 0.10029 1.76506 A1 2.09020 -0.00324 0.00000 -0.00601 -0.00603 2.08417 A2 2.09365 0.00308 0.00000 0.00572 0.00573 2.09937 A3 2.09931 0.00016 0.00000 0.00030 0.00031 2.09962 A4 2.09055 0.00319 0.00000 0.00499 0.00498 2.09553 A5 2.09338 -0.00025 0.00000 -0.00001 0.00000 2.09338 A6 2.09925 -0.00294 0.00000 -0.00499 -0.00498 2.09427 A7 2.13138 0.00158 0.00000 0.00231 0.00231 2.13369 A8 2.02225 0.00627 0.00000 0.01194 0.01194 2.03419 A9 2.12943 -0.00786 0.00000 -0.01427 -0.01427 2.11516 A10 2.10223 0.00342 0.00000 0.00593 0.00593 2.10817 A11 2.06426 0.00349 0.00000 0.00667 0.00667 2.07093 A12 2.11664 -0.00690 0.00000 -0.01258 -0.01258 2.10406 A13 2.00423 -0.00398 0.00000 -0.00712 -0.00713 1.99710 A14 1.86894 0.00301 0.00000 0.00518 0.00516 1.87410 A15 1.92201 -0.00374 0.00000 -0.00758 -0.00756 1.91445 A16 1.91960 -0.00265 0.00000 -0.00584 -0.00584 1.91376 A17 1.92786 0.00578 0.00000 0.01116 0.01114 1.93900 A18 1.81031 0.00206 0.00000 0.00518 0.00519 1.81551 A19 2.04138 0.00639 0.00000 0.01037 0.01039 2.05177 A20 2.09850 0.00080 0.00000 0.00116 0.00115 2.09965 A21 2.14321 -0.00719 0.00000 -0.01153 -0.01154 2.13168 A22 2.10993 -0.01128 0.00000 -0.01744 -0.01743 2.09250 A23 2.02240 0.01867 0.00000 0.02944 0.02943 2.05183 A24 2.15063 -0.00737 0.00000 -0.01194 -0.01195 2.13867 A25 2.02066 -0.01601 0.00000 -0.02865 -0.02864 1.99202 A26 1.94702 0.00171 0.00000 0.00289 0.00302 1.95005 A27 1.86567 0.00366 0.00000 0.00558 0.00557 1.87124 A28 1.89811 0.01232 0.00000 0.02212 0.02212 1.92023 A29 1.86805 0.00309 0.00000 0.00596 0.00591 1.87396 A30 1.85529 -0.00425 0.00000 -0.00690 -0.00698 1.84831 A31 2.19622 -0.02489 0.00000 -0.03955 -0.03955 2.15667 A32 2.02032 0.01226 0.00000 0.01948 0.01948 2.03980 A33 2.06662 0.01262 0.00000 0.02005 0.02005 2.08667 A34 2.10246 -0.04149 0.00000 -0.06592 -0.06592 2.03654 A35 2.15299 -0.00516 0.00000 -0.00819 -0.00819 2.14479 A36 2.02774 0.04664 0.00000 0.07411 0.07411 2.10185 A37 2.09689 0.00067 0.00000 0.00125 0.00124 2.09813 A38 2.10224 0.00181 0.00000 0.00336 0.00335 2.10559 A39 2.08397 -0.00243 0.00000 -0.00451 -0.00452 2.07946 A40 1.88531 0.00472 0.00000 0.00891 0.00888 1.89419 A41 1.88617 0.00555 0.00000 0.01044 0.01041 1.89657 A42 1.87846 -0.00360 0.00000 -0.00633 -0.00639 1.87207 A43 2.11048 -0.03275 0.00000 -0.06071 -0.06071 2.04976 D1 0.01719 -0.00094 0.00000 -0.00241 -0.00243 0.01477 D2 -3.12806 -0.00061 0.00000 -0.00162 -0.00163 -3.12969 D3 -3.13194 -0.00045 0.00000 -0.00109 -0.00109 -3.13303 D4 0.00599 -0.00012 0.00000 -0.00029 -0.00029 0.00570 D5 -0.01630 0.00132 0.00000 0.00337 0.00337 -0.01293 D6 3.10828 0.00084 0.00000 0.00227 0.00227 3.11055 D7 3.13286 0.00082 0.00000 0.00201 0.00201 3.13487 D8 -0.02575 0.00034 0.00000 0.00092 0.00092 -0.02483 D9 0.00877 -0.00043 0.00000 -0.00119 -0.00120 0.00757 D10 3.13876 0.00056 0.00000 0.00136 0.00137 3.14013 D11 -3.12914 -0.00076 0.00000 -0.00200 -0.00202 -3.13116 D12 0.00084 0.00022 0.00000 0.00055 0.00056 0.00140 D13 -0.01034 -0.00030 0.00000 -0.00063 -0.00061 -0.01095 D14 3.11676 -0.00026 0.00000 -0.00049 -0.00047 3.11629 D15 -3.13388 0.00007 0.00000 0.00027 0.00027 -3.13361 D16 -0.00678 0.00011 0.00000 0.00041 0.00041 -0.00637 D17 -0.03641 0.00181 0.00000 0.00448 0.00448 -0.03194 D18 3.08267 0.00261 0.00000 0.00665 0.00666 3.08932 D19 3.11714 0.00072 0.00000 0.00172 0.00172 3.11886 D20 -0.04696 0.00152 0.00000 0.00388 0.00390 -0.04306 D21 -3.05361 -0.00454 0.00000 -0.00869 -0.00871 -3.06232 D22 -0.87065 0.00081 0.00000 0.00084 0.00084 -0.86981 D23 1.15060 -0.00124 0.00000 -0.00262 -0.00265 1.14795 D24 1.09287 -0.00076 0.00000 -0.00037 -0.00037 1.09250 D25 -3.00737 0.00459 0.00000 0.00917 0.00918 -2.99818 D26 -0.98612 0.00254 0.00000 0.00570 0.00569 -0.98042 D27 -0.86439 -0.00294 0.00000 -0.00547 -0.00546 -0.86985 D28 1.31856 0.00241 0.00000 0.00407 0.00410 1.32265 D29 -2.94338 0.00036 0.00000 0.00060 0.00061 -2.94277 D30 1.36227 0.00039 0.00000 0.00183 0.00180 1.36407 D31 -1.77090 0.00099 0.00000 0.00335 0.00332 -1.76758 D32 -2.81177 -0.00047 0.00000 -0.00081 -0.00080 -2.81257 D33 0.33825 0.00013 0.00000 0.00071 0.00073 0.33897 D34 -0.82389 0.00376 0.00000 0.00839 0.00841 -0.81548 D35 2.32613 0.00436 0.00000 0.00992 0.00993 2.33606 D36 0.03641 -0.00137 0.00000 -0.00345 -0.00345 0.03296 D37 -3.08097 -0.00258 0.00000 -0.00632 -0.00629 -3.08726 D38 -3.09028 -0.00149 0.00000 -0.00372 -0.00372 -3.09400 D39 0.07552 -0.00269 0.00000 -0.00658 -0.00655 0.06897 D40 0.68132 -0.00452 0.00000 -0.01126 -0.01126 0.67006 D41 -2.46889 -0.00514 0.00000 -0.01284 -0.01284 -2.48173 D42 -2.47564 -0.00436 0.00000 -0.01092 -0.01092 -2.48656 D43 0.65733 -0.00498 0.00000 -0.01250 -0.01250 0.64483 D44 0.14210 -0.00257 0.00000 -0.00644 -0.00646 0.13564 D45 -2.98576 -0.00614 0.00000 -0.01521 -0.01523 -3.00099 D46 -3.02259 -0.00179 0.00000 -0.00428 -0.00427 -3.02686 D47 0.13274 -0.00536 0.00000 -0.01305 -0.01304 0.11970 D48 -3.05293 0.00068 0.00000 0.00119 0.00114 -3.05179 D49 0.08709 0.00244 0.00000 0.00559 0.00550 0.09259 D50 1.02239 0.00035 0.00000 0.00075 0.00089 1.02328 D51 -2.12077 0.00211 0.00000 0.00515 0.00524 -2.11553 D52 -0.97525 -0.00233 0.00000 -0.00513 -0.00516 -0.98041 D53 2.16477 -0.00057 0.00000 -0.00073 -0.00080 2.16397 D54 3.07915 0.00408 0.00000 0.00702 0.00698 3.08613 D55 -1.17640 0.00522 0.00000 0.00971 0.00970 -1.16670 D56 -0.95441 -0.00603 0.00000 -0.01114 -0.01113 -0.96553 D57 1.07323 -0.00489 0.00000 -0.00846 -0.00840 1.06483 D58 1.05155 0.00131 0.00000 0.00288 0.00284 1.05439 D59 3.07918 0.00245 0.00000 0.00556 0.00557 3.08475 D60 -3.13302 0.00096 0.00000 0.00240 0.00247 -3.13056 D61 0.01003 -0.00064 0.00000 -0.00164 -0.00171 0.00832 Item Value Threshold Converged? Maximum Force 0.144541 0.002500 NO RMS Force 0.024369 0.001667 NO Maximum Displacement 0.126220 0.010000 NO RMS Displacement 0.040964 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400998 0.000000 3 C 1.396945 2.415908 0.000000 4 C 2.423008 1.395932 2.786476 0.000000 5 C 4.455912 5.249331 3.085736 4.989618 0.000000 6 C 2.462561 2.840348 1.415201 2.458899 2.581464 7 C 2.821837 2.443473 2.430079 1.414424 3.809375 8 C 5.084503 5.754085 3.883687 5.433884 1.549185 9 C 3.769987 4.279486 2.476284 3.790866 1.489645 10 C 6.080080 6.915403 4.920127 6.766335 2.545355 11 N 4.167396 3.647562 3.685999 2.362532 4.251297 12 N 4.389262 4.904449 3.483840 4.650734 2.507335 13 O 6.949250 7.678132 5.902733 7.482906 3.716161 14 O 4.711472 5.009257 3.517283 4.272077 2.327413 15 O 6.358508 7.372048 5.167495 7.374391 2.813983 16 H 1.056600 2.138279 2.134764 3.380856 5.089374 17 H 2.135082 1.057080 3.374236 2.131042 6.281671 18 H 2.094168 3.350366 1.056056 3.841283 2.844075 19 H 3.371484 2.117196 3.843728 1.057440 5.909548 20 H 5.410709 6.202974 4.016530 5.875572 1.094244 21 H 4.126430 5.160250 2.796536 5.192825 1.095015 22 H 5.800156 6.282332 4.606950 5.730131 2.147351 23 H 4.709910 3.922781 4.455243 2.532086 5.228928 24 H 4.767436 4.457106 4.030228 3.261054 3.835028 25 H 5.226747 5.638405 4.441962 5.344679 3.382463 26 H 3.914507 4.626723 3.126498 4.672044 2.752489 27 H 7.657516 8.458473 6.630058 8.340348 4.447426 6 7 8 9 10 6 C 0.000000 7 C 1.426416 0.000000 8 C 3.361216 4.314424 0.000000 9 C 1.439811 2.508516 2.554907 0.000000 10 C 4.678720 5.729653 1.483193 3.874749 0.000000 11 N 2.433013 1.347870 4.593632 2.919546 6.073458 12 N 3.104368 3.789859 1.479675 2.946920 2.427357 13 O 5.620510 6.501530 2.359008 4.909539 1.285512 14 O 2.315658 2.903442 3.324279 1.237485 4.628328 15 O 5.139370 6.363195 2.388856 4.289896 1.233112 16 H 3.414496 3.878384 5.707346 4.610049 6.519221 17 H 3.897418 3.398998 6.735796 5.336456 7.850311 18 H 2.160095 3.402224 3.755074 2.709937 4.535466 19 H 3.420658 2.153926 6.263411 4.655358 7.629214 20 H 3.447241 4.617043 2.147085 2.124311 2.789992 21 H 2.825678 4.212199 2.177647 2.142980 2.732850 22 H 3.787356 4.498300 1.097589 2.823440 2.092023 23 H 3.314463 2.025967 5.506648 3.892895 6.981194 24 H 2.641776 2.030488 4.120612 2.609897 5.594256 25 H 4.052304 4.558230 2.047152 3.883276 2.586172 26 H 3.187999 4.021674 2.049073 3.279303 2.631848 27 H 6.452499 7.387478 3.211600 5.731223 1.905697 11 12 13 14 15 11 N 0.000000 12 N 4.206415 0.000000 13 O 6.730914 2.859985 0.000000 14 O 2.822675 3.899469 5.608088 0.000000 15 O 6.836397 3.401352 2.186028 5.047989 0.000000 16 H 5.223665 5.011055 7.382500 5.607249 6.662964 17 H 4.491042 5.793880 8.561734 6.045384 8.300192 18 H 4.575721 3.598029 5.608712 3.814937 4.550630 19 H 2.591647 5.423657 8.263391 4.969227 8.312799 20 H 4.880619 3.419967 3.962821 2.444690 2.823556 21 H 4.922686 2.887389 3.978405 3.129457 2.625216 22 H 4.447314 2.069786 2.603913 3.215831 3.087851 23 H 0.979380 5.020835 7.565982 3.707011 7.785556 24 H 0.979783 3.985597 6.234122 2.266166 6.382571 25 H 4.818784 1.020584 2.521114 4.722274 3.709473 26 H 4.715790 1.020936 3.151994 4.402710 3.341689 27 H 7.655073 3.719619 0.934030 6.434449 2.352191 16 17 18 19 20 16 H 0.000000 17 H 2.461464 0.000000 18 H 2.402392 4.217759 0.000000 19 H 4.243254 2.431477 4.898133 0.000000 20 H 6.025149 7.245581 3.692495 6.762135 0.000000 21 H 4.561465 6.139700 2.204406 6.195334 1.725404 22 H 6.532291 7.277430 4.628884 6.442637 2.411325 23 H 5.749770 4.597889 5.408047 2.341479 5.843119 24 H 5.812132 5.364635 4.773894 3.566496 4.316473 25 H 5.809919 6.455363 4.567392 6.010462 4.169295 26 H 4.360642 5.453659 3.084100 5.526726 3.744027 27 H 8.005944 9.319311 6.238262 9.140468 4.596938 21 22 23 24 25 21 H 0.000000 22 H 3.051591 0.000000 23 H 5.892709 5.301587 0.000000 24 H 4.669119 3.792611 1.689321 0.000000 25 H 3.791835 2.339174 5.540094 4.560079 0.000000 26 H 2.729911 2.920360 5.528980 4.650276 1.643858 27 H 4.577032 3.484728 8.496016 7.158663 3.351108 26 27 26 H 0.000000 27 H 3.869611 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450885 -2.031578 -0.557514 2 6 0 3.471139 -1.533140 0.263120 3 6 0 1.388364 -1.197762 -0.914243 4 6 0 3.412604 -0.219616 0.732005 5 6 0 -1.200491 0.476886 -1.037323 6 6 0 1.293412 0.139911 -0.462126 7 6 0 2.325778 0.621137 0.396537 8 6 0 -1.976795 0.318498 0.293932 9 6 0 0.195701 0.972131 -0.881047 10 6 0 -3.327677 -0.274543 0.141348 11 7 0 2.303946 1.856775 0.934568 12 7 0 -1.198498 -0.444811 1.294458 13 8 0 -4.054784 -0.334439 1.199777 14 8 0 0.394434 2.169856 -1.120485 15 8 0 -3.754961 -0.698975 -0.934688 16 1 0 2.487766 -3.027652 -0.908056 17 1 0 4.284569 -2.153512 0.529367 18 1 0 0.659689 -1.610672 -1.557510 19 1 0 4.193982 0.133131 1.351034 20 1 0 -1.768257 1.169211 -1.666367 21 1 0 -1.224211 -0.466519 -1.592735 22 1 0 -2.105859 1.323341 0.716228 23 1 0 3.074394 2.187642 1.440654 24 1 0 1.518882 2.433462 0.829294 25 1 0 -1.730037 -0.474148 2.165203 26 1 0 -1.099966 -1.406813 0.967114 27 1 0 -4.904126 -0.714282 1.117626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1266097 0.3364208 0.3108032 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 981.6219217504 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.441148835 A.U. after 13 cycles Convg = 0.7588D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.056705105 RMS 0.010078023 Step number 2 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00731 0.01253 0.01352 0.01582 Eigenvalues --- 0.01789 0.01877 0.01908 0.01938 0.01974 Eigenvalues --- 0.01984 0.02032 0.02035 0.02050 0.02051 Eigenvalues --- 0.02127 0.02766 0.02767 0.03924 0.03982 Eigenvalues --- 0.04121 0.04556 0.05191 0.05469 0.06964 Eigenvalues --- 0.09844 0.13166 0.15743 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.18246 0.18945 0.21885 0.21997 Eigenvalues --- 0.22483 0.24390 0.24626 0.24994 0.24997 Eigenvalues --- 0.24999 0.25000 0.26322 0.26951 0.34126 Eigenvalues --- 0.34331 0.34738 0.35438 0.36596 0.37293 Eigenvalues --- 0.39440 0.39851 0.42491 0.43703 0.43845 Eigenvalues --- 0.43944 0.43968 0.44030 0.44045 0.44140 Eigenvalues --- 0.44805 0.44930 0.45075 0.60977 0.61996 Eigenvalues --- 0.62960 0.74788 0.86911 0.93106 0.98673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.69968 -0.69968 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.09461814 RMS(Int)= 0.00263004 Iteration 2 RMS(Cart)= 0.00452940 RMS(Int)= 0.00013704 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00013682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64750 -0.00059 -0.00082 0.00020 -0.00057 2.64693 R2 2.63984 -0.00659 -0.00603 -0.00241 -0.00841 2.63143 R3 1.99668 0.02183 0.02295 0.00305 0.02600 2.02269 R4 2.63793 -0.00680 -0.00539 -0.00389 -0.00927 2.62866 R5 1.99759 0.02221 0.02325 0.00330 0.02655 2.02414 R6 2.67434 -0.00565 -0.00384 -0.00475 -0.00861 2.66573 R7 1.99566 0.02274 0.02385 0.00313 0.02697 2.02263 R8 2.67287 -0.00128 0.00098 -0.00431 -0.00336 2.66951 R9 1.99827 0.02204 0.02274 0.00396 0.02670 2.02497 R10 2.92754 -0.00672 -0.00667 -0.00650 -0.01317 2.91437 R11 2.81502 0.01879 0.01815 0.00987 0.02802 2.84304 R12 2.06782 -0.00100 -0.00122 -0.00011 -0.00133 2.06649 R13 2.06928 0.00214 0.00295 -0.00048 0.00246 2.07174 R14 2.69553 -0.00092 -0.00023 -0.00145 -0.00173 2.69381 R15 2.72085 0.02790 0.02527 0.01015 0.03542 2.75626 R16 2.54711 0.01958 0.01995 -0.00264 0.01731 2.56441 R17 2.80283 0.02222 0.01884 0.01594 0.03478 2.83760 R18 2.79618 0.00170 0.00480 -0.00531 -0.00051 2.79567 R19 2.07414 0.00159 0.00229 -0.00052 0.00176 2.07591 R20 2.33851 0.00070 0.00812 -0.01005 -0.00193 2.33658 R21 2.42927 0.05671 0.04019 0.00089 0.04108 2.47035 R22 2.33024 -0.01232 0.00681 -0.02049 -0.01369 2.31656 R23 1.85076 0.02671 0.02940 -0.00648 0.02292 1.87368 R24 1.85152 0.02708 0.03054 -0.00779 0.02275 1.87427 R25 1.92862 -0.00144 -0.00123 -0.00071 -0.00194 1.92668 R26 1.92929 -0.00079 -0.00062 -0.00047 -0.00109 1.92820 R27 1.76506 0.03934 0.03635 -0.00593 0.03042 1.79548 A1 2.08417 -0.00250 -0.00219 -0.00425 -0.00658 2.07759 A2 2.09937 0.00203 0.00208 0.00320 0.00531 2.10468 A3 2.09962 0.00048 0.00011 0.00112 0.00126 2.10089 A4 2.09553 0.00206 0.00180 0.00341 0.00506 2.10059 A5 2.09338 0.00005 0.00000 0.00126 0.00132 2.09470 A6 2.09427 -0.00210 -0.00180 -0.00465 -0.00640 2.08787 A7 2.13369 0.00038 0.00084 -0.00044 0.00021 2.13391 A8 2.03419 0.00525 0.00433 0.01459 0.01901 2.05320 A9 2.11516 -0.00564 -0.00517 -0.01417 -0.01925 2.09591 A10 2.10817 0.00188 0.00215 0.00208 0.00389 2.11205 A11 2.07093 0.00304 0.00242 0.00949 0.01189 2.08281 A12 2.10406 -0.00491 -0.00456 -0.01135 -0.01592 2.08813 A13 1.99710 -0.00244 -0.00258 -0.00764 -0.01033 1.98677 A14 1.87410 0.00205 0.00187 0.00056 0.00216 1.87626 A15 1.91445 -0.00193 -0.00274 0.00094 -0.00178 1.91267 A16 1.91376 -0.00262 -0.00212 -0.02006 -0.02226 1.89149 A17 1.93900 0.00326 0.00404 0.00776 0.01185 1.95085 A18 1.81551 0.00205 0.00188 0.02066 0.02261 1.83812 A19 2.05177 0.00420 0.00377 0.00609 0.00960 2.06136 A20 2.09965 0.00041 0.00042 0.00025 0.00079 2.10044 A21 2.13168 -0.00461 -0.00418 -0.00630 -0.01036 2.12132 A22 2.09250 -0.00597 -0.00632 -0.00521 -0.01185 2.08065 A23 2.05183 0.00940 0.01067 0.00712 0.01788 2.06970 A24 2.13867 -0.00342 -0.00433 -0.00159 -0.00584 2.13283 A25 1.99202 -0.01131 -0.01038 -0.02589 -0.03628 1.95575 A26 1.95005 0.00204 0.00110 0.00623 0.00752 1.95756 A27 1.87124 0.00278 0.00202 0.00582 0.00772 1.87897 A28 1.92023 0.00797 0.00802 0.01418 0.02222 1.94246 A29 1.87396 0.00179 0.00214 -0.00062 0.00138 1.87534 A30 1.84831 -0.00290 -0.00253 0.00167 -0.00099 1.84732 A31 2.15667 -0.01501 -0.01433 -0.01810 -0.03246 2.12421 A32 2.03980 0.00683 0.00706 0.00686 0.01390 2.05370 A33 2.08667 0.00818 0.00727 0.01112 0.01836 2.10503 A34 2.03654 -0.02253 -0.02389 -0.02133 -0.04541 1.99113 A35 2.14479 0.00710 -0.00297 0.03221 0.02906 2.17385 A36 2.10185 0.01542 0.02686 -0.01096 0.01572 2.11758 A37 2.09813 0.00059 0.00045 0.00185 0.00166 2.09979 A38 2.10559 0.00050 0.00121 -0.00116 -0.00058 2.10501 A39 2.07946 -0.00107 -0.00164 -0.00042 -0.00270 2.07676 A40 1.89419 0.00207 0.00322 0.00224 0.00541 1.89960 A41 1.89657 0.00386 0.00377 0.01028 0.01400 1.91057 A42 1.87207 -0.00203 -0.00232 -0.00048 -0.00291 1.86916 A43 2.04976 -0.02781 -0.02201 -0.08082 -0.10283 1.94694 D1 0.01477 -0.00094 -0.00088 -0.02523 -0.02617 -0.01141 D2 -3.12969 -0.00057 -0.00059 -0.01478 -0.01540 3.13809 D3 -3.13303 -0.00046 -0.00040 -0.01187 -0.01226 3.13790 D4 0.00570 -0.00009 -0.00011 -0.00141 -0.00148 0.00421 D5 -0.01293 0.00113 0.00122 0.02556 0.02682 0.01389 D6 3.11055 0.00084 0.00082 0.02425 0.02514 3.13569 D7 3.13487 0.00064 0.00073 0.01219 0.01292 -3.13540 D8 -0.02483 0.00035 0.00033 0.01087 0.01124 -0.01360 D9 0.00757 -0.00042 -0.00044 -0.01219 -0.01280 -0.00523 D10 3.14013 0.00058 0.00050 0.01632 0.01694 -3.12611 D11 -3.13116 -0.00080 -0.00073 -0.02266 -0.02354 3.12849 D12 0.00140 0.00021 0.00020 0.00585 0.00620 0.00760 D13 -0.01095 0.00006 -0.00022 0.01138 0.01126 0.00031 D14 3.11629 0.00012 -0.00017 0.01430 0.01426 3.13054 D15 -3.13361 0.00025 0.00010 0.01245 0.01259 -3.12102 D16 -0.00637 0.00031 0.00015 0.01537 0.01558 0.00921 D17 -0.03194 0.00178 0.00162 0.04991 0.05142 0.01948 D18 3.08932 0.00251 0.00241 0.06718 0.06958 -3.12428 D19 3.11886 0.00072 0.00062 0.02074 0.02145 3.14030 D20 -0.04306 0.00144 0.00141 0.03801 0.03961 -0.00345 D21 -3.06232 -0.00335 -0.00316 0.00756 0.00438 -3.05793 D22 -0.86981 0.00005 0.00030 0.01110 0.01140 -0.85842 D23 1.14795 -0.00070 -0.00096 0.01988 0.01892 1.16687 D24 1.09250 0.00009 -0.00013 0.03775 0.03762 1.13011 D25 -2.99818 0.00349 0.00333 0.04129 0.04463 -2.95356 D26 -0.98042 0.00274 0.00206 0.05007 0.05216 -0.92827 D27 -0.86985 -0.00242 -0.00198 0.01287 0.01088 -0.85897 D28 1.32265 0.00097 0.00148 0.01641 0.01789 1.34055 D29 -2.94277 0.00023 0.00022 0.02519 0.02542 -2.91735 D30 1.36407 0.00111 0.00065 0.07154 0.07208 1.43614 D31 -1.76758 0.00159 0.00120 0.08476 0.08582 -1.68175 D32 -2.81257 0.00015 -0.00029 0.05219 0.05205 -2.76051 D33 0.33897 0.00063 0.00026 0.06541 0.06580 0.40477 D34 -0.81548 0.00295 0.00305 0.06990 0.07294 -0.74254 D35 2.33606 0.00343 0.00360 0.08312 0.08669 2.42275 D36 0.03296 -0.00154 -0.00125 -0.04851 -0.04975 -0.01679 D37 -3.08726 -0.00246 -0.00228 -0.06677 -0.06888 3.12705 D38 -3.09400 -0.00165 -0.00135 -0.05155 -0.05288 3.13630 D39 0.06897 -0.00257 -0.00238 -0.06981 -0.07201 -0.00304 D40 0.67006 -0.00414 -0.00408 -0.09699 -0.10105 0.56901 D41 -2.48173 -0.00465 -0.00465 -0.11057 -0.11523 -2.59696 D42 -2.48656 -0.00400 -0.00396 -0.09382 -0.09778 -2.58434 D43 0.64483 -0.00451 -0.00453 -0.10741 -0.11196 0.53287 D44 0.13564 -0.00233 -0.00234 -0.04300 -0.04544 0.09020 D45 -3.00099 -0.00579 -0.00552 -0.10672 -0.11230 -3.11329 D46 -3.02686 -0.00160 -0.00155 -0.02528 -0.02676 -3.05362 D47 0.11970 -0.00507 -0.00473 -0.08900 -0.09363 0.02607 D48 -3.05179 0.00052 0.00041 -0.00047 -0.00024 -3.05204 D49 0.09259 0.00197 0.00199 0.03290 0.03477 0.12736 D50 1.02328 0.00005 0.00032 -0.00028 0.00015 1.02343 D51 -2.11553 0.00151 0.00190 0.03309 0.03516 -2.08036 D52 -0.98041 -0.00159 -0.00187 -0.00919 -0.01108 -0.99149 D53 2.16397 -0.00013 -0.00029 0.02418 0.02393 2.18790 D54 3.08613 0.00325 0.00253 0.03551 0.03797 3.12409 D55 -1.16670 0.00405 0.00352 0.04171 0.04521 -1.12149 D56 -0.96553 -0.00387 -0.00403 0.01720 0.01316 -0.95237 D57 1.06483 -0.00307 -0.00305 0.02341 0.02041 1.08524 D58 1.05439 0.00058 0.00103 0.02436 0.02538 1.07977 D59 3.08475 0.00138 0.00202 0.03056 0.03263 3.11738 D60 -3.13056 0.00090 0.00089 0.01875 0.01954 -3.11102 D61 0.00832 -0.00054 -0.00062 -0.01368 -0.01420 -0.00588 Item Value Threshold Converged? Maximum Force 0.056705 0.002500 NO RMS Force 0.010078 0.001667 NO Maximum Displacement 0.487026 0.010000 NO RMS Displacement 0.094794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400696 0.000000 3 C 1.392495 2.407157 0.000000 4 C 2.422022 1.391027 2.779633 0.000000 5 C 4.413891 5.221816 3.044394 4.990074 0.000000 6 C 2.454818 2.825614 1.410644 2.448105 2.587953 7 C 2.826703 2.440357 2.432431 1.412645 3.837145 8 C 5.052167 5.744882 3.845367 5.464775 1.542216 9 C 3.780492 4.283923 2.489238 3.796491 1.504474 10 C 6.005470 6.878217 4.846431 6.786355 2.524367 11 N 4.182807 3.660986 3.693037 2.381497 4.309904 12 N 4.391427 4.915588 3.475610 4.688468 2.507643 13 O 6.890583 7.656620 5.842684 7.519993 3.701260 14 O 4.753305 5.037686 3.560229 4.287210 2.349443 15 O 6.233270 7.283140 5.060987 7.348549 2.811689 16 H 1.070359 2.152558 2.142873 3.393450 5.042355 17 H 2.147180 1.071130 3.380158 2.134331 6.265526 18 H 2.113647 3.364572 1.070330 3.849561 2.748862 19 H 3.387652 2.131620 3.851123 1.071570 5.927084 20 H 5.363119 6.169402 3.972118 5.867733 1.093537 21 H 4.045420 5.092066 2.725781 5.153386 1.096317 22 H 5.811664 6.326747 4.603934 5.820319 2.147768 23 H 4.738117 3.948713 4.475551 2.564003 5.298563 24 H 4.786643 4.479048 4.036713 3.290200 3.915051 25 H 5.231995 5.667617 4.433358 5.416022 3.382445 26 H 3.833215 4.539108 3.050047 4.606222 2.745470 27 H 7.550072 8.400457 6.524494 8.354347 4.398965 6 7 8 9 10 6 C 0.000000 7 C 1.425502 0.000000 8 C 3.381790 4.383274 0.000000 9 C 1.458552 2.516903 2.552835 0.000000 10 C 4.685762 5.795508 1.501596 3.874742 0.000000 11 N 2.436260 1.357029 4.730412 2.913242 6.224870 12 N 3.131929 3.864575 1.479407 2.939451 2.461089 13 O 5.636620 6.584458 2.359184 4.907125 1.307253 14 O 2.343669 2.900348 3.291066 1.236463 4.613940 15 O 5.124485 6.392297 2.417757 4.301745 1.225870 16 H 3.420102 3.897042 5.663251 4.631481 6.415443 17 H 3.896728 3.406014 6.736282 5.355045 7.819051 18 H 2.156230 3.409595 3.652336 2.704658 4.378649 19 H 3.419612 2.154328 6.317685 4.665730 7.681341 20 H 3.442350 4.628726 2.142109 2.120494 2.777639 21 H 2.808073 4.205903 2.171175 2.165434 2.691570 22 H 3.844909 4.620100 1.098522 2.832702 2.109688 23 H 3.330734 2.045161 5.652174 3.902692 7.147631 24 H 2.645428 2.048373 4.325468 2.581785 5.818931 25 H 4.094750 4.669288 2.049941 3.886051 2.619977 26 H 3.142933 4.002920 2.058145 3.244998 2.686793 27 H 6.439316 7.451461 3.198512 5.706637 1.877272 11 12 13 14 15 11 N 0.000000 12 N 4.348901 0.000000 13 O 6.912688 2.868589 0.000000 14 O 2.751983 3.839448 5.574851 0.000000 15 O 6.945703 3.428196 2.208641 5.073887 0.000000 16 H 5.253091 5.011060 7.294484 5.665841 6.498712 17 H 4.514059 5.813974 8.545461 6.089007 8.211211 18 H 4.580229 3.546566 5.470832 3.848948 4.361789 19 H 2.604936 5.479521 8.334901 4.978213 8.317177 20 H 4.912112 3.416576 3.956569 2.461613 2.853715 21 H 4.946178 2.896222 3.953561 3.176572 2.590328 22 H 4.646938 2.069487 2.596882 3.174888 3.118356 23 H 0.991510 5.165979 7.765424 3.661514 7.907998 24 H 0.991820 4.209153 6.504777 2.095204 6.556191 25 H 5.023671 1.019556 2.524218 4.669443 3.726860 26 H 4.764843 1.020359 3.195955 4.335356 3.387828 27 H 7.830835 3.729541 0.950126 6.392139 2.299469 16 17 18 19 20 16 H 0.000000 17 H 2.481240 0.000000 18 H 2.430378 4.248500 0.000000 19 H 4.272874 2.445540 4.920908 0.000000 20 H 5.972293 7.224102 3.598351 6.770283 0.000000 21 H 4.472340 6.080487 2.076361 6.173243 1.741004 22 H 6.529984 7.333850 4.554097 6.559644 2.394564 23 H 5.791904 4.629240 5.429460 2.360060 5.889701 24 H 5.844832 5.399679 4.767798 3.595066 4.350058 25 H 5.802869 6.491888 4.502877 6.108548 4.167438 26 H 4.286005 5.373708 2.993787 5.478273 3.749443 27 H 7.856729 9.264654 6.042838 9.196556 4.558370 21 22 23 24 25 21 H 0.000000 22 H 3.049857 0.000000 23 H 5.925610 5.514285 0.000000 24 H 4.713117 4.066960 1.708803 0.000000 25 H 3.788224 2.352063 5.754302 4.862514 0.000000 26 H 2.735264 2.926907 5.577851 4.781885 1.640807 27 H 4.501440 3.482665 8.695362 7.425007 3.371503 26 27 26 H 0.000000 27 H 3.905049 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349992 -2.086531 -0.539278 2 6 0 3.404281 -1.620420 0.256439 3 6 0 1.315772 -1.214541 -0.869525 4 6 0 3.422142 -0.301287 0.697488 5 6 0 -1.199679 0.494816 -1.007165 6 6 0 1.299757 0.130227 -0.443781 7 6 0 2.387707 0.596112 0.350807 8 6 0 -1.988912 0.358014 0.310722 9 6 0 0.201750 1.011069 -0.825715 10 6 0 -3.337598 -0.266961 0.098019 11 7 0 2.465020 1.877402 0.791088 12 7 0 -1.220412 -0.362938 1.349126 13 8 0 -4.082908 -0.305562 1.171300 14 8 0 0.392903 2.221996 -0.986832 15 8 0 -3.722578 -0.745591 -0.962858 16 1 0 2.334170 -3.099899 -0.883521 17 1 0 4.206308 -2.278625 0.522594 18 1 0 0.524441 -1.592554 -1.483128 19 1 0 4.243849 0.041916 1.293534 20 1 0 -1.745019 1.195130 -1.645903 21 1 0 -1.214813 -0.460130 -1.545460 22 1 0 -2.153286 1.369232 0.707168 23 1 0 3.269357 2.191339 1.278508 24 1 0 1.743687 2.526379 0.585623 25 1 0 -1.780166 -0.409654 2.200000 26 1 0 -1.055853 -1.323001 1.045265 27 1 0 -4.915550 -0.731101 1.002889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1213905 0.3380377 0.3073278 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 979.7263527419 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.459158477 A.U. after 13 cycles Convg = 0.7768D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038576083 RMS 0.005852354 Step number 3 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00729 0.01144 0.01349 0.01559 Eigenvalues --- 0.01641 0.01863 0.01882 0.01911 0.01954 Eigenvalues --- 0.01976 0.02020 0.02033 0.02039 0.02050 Eigenvalues --- 0.02135 0.02653 0.02777 0.03982 0.04006 Eigenvalues --- 0.04195 0.04443 0.05248 0.05505 0.06840 Eigenvalues --- 0.09725 0.13069 0.15598 0.15997 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16636 0.18205 0.19064 0.21865 0.22004 Eigenvalues --- 0.22484 0.24314 0.24504 0.24996 0.25000 Eigenvalues --- 0.25000 0.25537 0.26524 0.27250 0.34128 Eigenvalues --- 0.34330 0.34696 0.35077 0.36554 0.37078 Eigenvalues --- 0.39506 0.39865 0.42542 0.43707 0.43844 Eigenvalues --- 0.43960 0.44007 0.44045 0.44071 0.44201 Eigenvalues --- 0.44757 0.44974 0.46072 0.60981 0.61366 Eigenvalues --- 0.63966 0.72603 0.85555 0.93114 0.98950 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.49252 -1.49252 Cosine: 0.941 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.12454580 RMS(Int)= 0.00463907 Iteration 2 RMS(Cart)= 0.01147002 RMS(Int)= 0.00037129 Iteration 3 RMS(Cart)= 0.00006802 RMS(Int)= 0.00036843 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64693 0.00041 -0.00043 0.00181 0.00152 2.64846 R2 2.63143 -0.00338 -0.00639 -0.00016 -0.00646 2.62498 R3 2.02269 0.01100 0.01976 -0.00034 0.01942 2.04211 R4 2.62866 -0.00390 -0.00704 -0.00147 -0.00847 2.62019 R5 2.02414 0.01137 0.02017 0.00018 0.02035 2.04449 R6 2.66573 -0.00119 -0.00654 0.00511 -0.00148 2.66425 R7 2.02263 0.01100 0.02050 -0.00166 0.01883 2.04146 R8 2.66951 0.00030 -0.00255 0.00270 0.00005 2.66956 R9 2.02497 0.01128 0.02029 0.00016 0.02045 2.04543 R10 2.91437 -0.00253 -0.01001 0.00428 -0.00573 2.90864 R11 2.84304 0.01097 0.02129 0.00484 0.02613 2.86918 R12 2.06649 -0.00022 -0.00101 0.00111 0.00009 2.06658 R13 2.07174 -0.00049 0.00187 -0.00584 -0.00397 2.06776 R14 2.69381 0.00149 -0.00131 0.00616 0.00470 2.69851 R15 2.75626 0.01470 0.02691 0.00160 0.02851 2.78478 R16 2.56441 0.00664 0.01315 -0.00660 0.00655 2.57096 R17 2.83760 0.01376 0.02642 0.00843 0.03486 2.87246 R18 2.79567 -0.00202 -0.00038 -0.01056 -0.01094 2.78473 R19 2.07591 0.00025 0.00134 -0.00212 -0.00078 2.07513 R20 2.33658 -0.00054 -0.00147 -0.00129 -0.00276 2.33382 R21 2.47035 0.03858 0.03122 0.01438 0.04560 2.51595 R22 2.31656 -0.00969 -0.01040 -0.00499 -0.01539 2.30117 R23 1.87368 0.01450 0.01742 0.00205 0.01947 1.89315 R24 1.87427 0.01569 0.01728 0.00409 0.02138 1.89564 R25 1.92668 -0.00072 -0.00148 0.00002 -0.00146 1.92523 R26 1.92820 -0.00045 -0.00083 -0.00016 -0.00099 1.92721 R27 1.79548 0.02368 0.02311 0.00662 0.02973 1.82521 A1 2.07759 -0.00107 -0.00500 0.00066 -0.00455 2.07304 A2 2.10468 0.00078 0.00404 -0.00159 0.00251 2.10719 A3 2.10089 0.00029 0.00096 0.00096 0.00199 2.10287 A4 2.10059 0.00136 0.00385 0.00104 0.00464 2.10524 A5 2.09470 -0.00010 0.00100 -0.00029 0.00080 2.09549 A6 2.08787 -0.00126 -0.00487 -0.00075 -0.00553 2.08234 A7 2.13391 0.00038 0.00016 0.00119 0.00094 2.13485 A8 2.05320 0.00237 0.01445 -0.00230 0.01231 2.06551 A9 2.09591 -0.00274 -0.01463 0.00138 -0.01309 2.08282 A10 2.11205 0.00088 0.00295 -0.00076 0.00158 2.11363 A11 2.08281 0.00166 0.00903 0.00103 0.01015 2.09297 A12 2.08813 -0.00255 -0.01210 -0.00015 -0.01214 2.07599 A13 1.98677 -0.00318 -0.00785 -0.01177 -0.01985 1.96691 A14 1.87626 0.00146 0.00164 -0.00106 -0.00000 1.87626 A15 1.91267 -0.00067 -0.00135 0.00233 0.00107 1.91374 A16 1.89149 -0.00096 -0.01692 -0.00127 -0.01847 1.87303 A17 1.95085 0.00280 0.00901 0.01097 0.02009 1.97094 A18 1.83812 0.00082 0.01718 0.00127 0.01856 1.85668 A19 2.06136 0.00124 0.00729 -0.00400 0.00261 2.06398 A20 2.10044 0.00285 0.00060 0.01317 0.01402 2.11447 A21 2.12132 -0.00408 -0.00787 -0.00900 -0.01661 2.10472 A22 2.08065 -0.00281 -0.00900 0.00168 -0.00801 2.07263 A23 2.06970 0.00478 0.01358 -0.00050 0.01337 2.08307 A24 2.13283 -0.00197 -0.00444 -0.00121 -0.00536 2.12748 A25 1.95575 -0.00530 -0.02756 0.00194 -0.02562 1.93013 A26 1.95756 0.00095 0.00571 -0.00124 0.00460 1.96217 A27 1.87897 0.00135 0.00587 0.00230 0.00799 1.88696 A28 1.94246 0.00361 0.01689 -0.00519 0.01170 1.95416 A29 1.87534 0.00075 0.00105 -0.00180 -0.00087 1.87446 A30 1.84732 -0.00120 -0.00075 0.00440 0.00351 1.85083 A31 2.12421 -0.00636 -0.02467 0.00646 -0.01855 2.10566 A32 2.05370 0.00133 0.01056 -0.01127 -0.00104 2.05266 A33 2.10503 0.00502 0.01395 0.00407 0.01766 2.12269 A34 1.99113 -0.01120 -0.03450 0.00266 -0.03223 1.95891 A35 2.17385 0.00349 0.02208 0.00104 0.02274 2.19659 A36 2.11758 0.00771 0.01195 -0.00146 0.01011 2.12768 A37 2.09979 0.00048 0.00127 0.00096 0.00016 2.09995 A38 2.10501 -0.00199 -0.00044 -0.01846 -0.02097 2.08404 A39 2.07676 0.00135 -0.00205 0.01464 0.01050 2.08726 A40 1.89960 0.00112 0.00411 0.00095 0.00500 1.90460 A41 1.91057 0.00188 0.01064 -0.00005 0.01053 1.92110 A42 1.86916 -0.00094 -0.00221 0.00252 0.00019 1.86935 A43 1.94694 -0.01319 -0.07813 0.00781 -0.07032 1.87662 D1 -0.01141 -0.00056 -0.01989 -0.00386 -0.02382 -0.03523 D2 3.13809 -0.00037 -0.01170 -0.00334 -0.01513 3.12297 D3 3.13790 -0.00036 -0.00931 -0.00864 -0.01789 3.12000 D4 0.00421 -0.00018 -0.00113 -0.00813 -0.00920 -0.00499 D5 0.01389 0.00039 0.02038 -0.01424 0.00622 0.02010 D6 3.13569 0.00049 0.01910 0.00200 0.02137 -3.12612 D7 -3.13540 0.00020 0.00982 -0.00948 0.00030 -3.13510 D8 -0.01360 0.00030 0.00854 0.00677 0.01546 0.00186 D9 -0.00523 -0.00019 -0.00973 0.00540 -0.00459 -0.00982 D10 -3.12611 0.00029 0.01287 -0.00073 0.01225 -3.11386 D11 3.12849 -0.00037 -0.01789 0.00489 -0.01319 3.11529 D12 0.00760 0.00010 0.00471 -0.00123 0.00365 0.01125 D13 0.00031 0.00049 0.00856 0.02981 0.03848 0.03880 D14 3.13054 0.00075 0.01083 0.04607 0.05721 -3.09543 D15 -3.12102 0.00033 0.00957 0.01322 0.02290 -3.09812 D16 0.00921 0.00059 0.01184 0.02948 0.04163 0.05084 D17 0.01948 0.00105 0.03907 0.01065 0.04960 0.06908 D18 -3.12428 0.00124 0.05287 -0.00219 0.05070 -3.07357 D19 3.14030 0.00062 0.01630 0.01681 0.03317 -3.10971 D20 -0.00345 0.00082 0.03010 0.00396 0.03428 0.03082 D21 -3.05793 -0.00186 0.00333 -0.03632 -0.03300 -3.09093 D22 -0.85842 -0.00048 0.00866 -0.04272 -0.03405 -0.89247 D23 1.16687 -0.00058 0.01438 -0.03667 -0.02224 1.14463 D24 1.13011 0.00030 0.02858 -0.02669 0.00186 1.13197 D25 -2.95356 0.00169 0.03391 -0.03309 0.00080 -2.95275 D26 -0.92827 0.00158 0.03963 -0.02704 0.01261 -0.91566 D27 -0.85897 -0.00109 0.00827 -0.02879 -0.02055 -0.87952 D28 1.34055 0.00029 0.01360 -0.03519 -0.02161 1.31894 D29 -2.91735 0.00018 0.01932 -0.02914 -0.00979 -2.92715 D30 1.43614 0.00094 0.05477 0.04092 0.09555 1.53169 D31 -1.68175 0.00162 0.06521 0.07669 0.14152 -1.54024 D32 -2.76051 0.00010 0.03955 0.03125 0.07120 -2.68931 D33 0.40477 0.00078 0.05000 0.06702 0.11717 0.52195 D34 -0.74254 0.00209 0.05542 0.03817 0.09371 -0.64883 D35 2.42275 0.00277 0.06587 0.07394 0.13968 2.56242 D36 -0.01679 -0.00118 -0.03780 -0.02745 -0.06517 -0.08197 D37 3.12705 -0.00140 -0.05234 -0.01412 -0.06633 3.06071 D38 3.13630 -0.00149 -0.04018 -0.04407 -0.08400 3.05230 D39 -0.00304 -0.00170 -0.05472 -0.03074 -0.08516 -0.08820 D40 0.56901 -0.00385 -0.07678 -0.10394 -0.18053 0.38848 D41 -2.59696 -0.00461 -0.08756 -0.14095 -0.22865 -2.82561 D42 -2.58434 -0.00355 -0.07430 -0.08707 -0.16123 -2.74557 D43 0.53287 -0.00431 -0.08507 -0.12408 -0.20935 0.32352 D44 0.09020 -0.00164 -0.03453 -0.01734 -0.05211 0.03809 D45 -3.11329 -0.00459 -0.08534 -0.07094 -0.15623 3.01367 D46 -3.05362 -0.00144 -0.02034 -0.03058 -0.05097 -3.10459 D47 0.02607 -0.00439 -0.07115 -0.08419 -0.15509 -0.12902 D48 -3.05204 0.00078 -0.00019 0.04385 0.04353 -3.00851 D49 0.12736 0.00048 0.02642 -0.02330 0.00296 0.13032 D50 1.02343 0.00081 0.00011 0.04810 0.04831 1.07174 D51 -2.08036 0.00050 0.02672 -0.01906 0.00774 -2.07262 D52 -0.99149 -0.00012 -0.00842 0.04664 0.03829 -0.95321 D53 2.18790 -0.00043 0.01819 -0.02052 -0.00228 2.18562 D54 3.12409 0.00157 0.02885 0.00505 0.03384 -3.12525 D55 -1.12149 0.00212 0.03436 0.00859 0.04295 -1.07853 D56 -0.95237 -0.00189 0.01000 0.00255 0.01250 -0.93987 D57 1.08524 -0.00133 0.01551 0.00608 0.02161 1.10685 D58 1.07977 0.00016 0.01929 0.00029 0.01958 1.09936 D59 3.11738 0.00072 0.02479 0.00383 0.02870 -3.13711 D60 -3.11102 0.00004 0.01485 -0.03081 -0.01593 -3.12695 D61 -0.00588 0.00025 -0.01079 0.03399 0.02316 0.01729 Item Value Threshold Converged? Maximum Force 0.038576 0.002500 NO RMS Force 0.005852 0.001667 NO Maximum Displacement 0.680865 0.010000 NO RMS Displacement 0.128568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401503 0.000000 3 C 1.389078 2.401684 0.000000 4 C 2.422053 1.386546 2.776873 0.000000 5 C 4.386838 5.211589 3.017695 5.007617 0.000000 6 C 2.451783 2.817831 1.409862 2.444498 2.599580 7 C 2.830177 2.437575 2.435807 1.412670 3.876405 8 C 5.017789 5.754155 3.807219 5.534894 1.539186 9 C 3.797669 4.290322 2.511725 3.799726 1.518304 10 C 5.974449 6.900092 4.811790 6.872586 2.514968 11 N 4.188842 3.666244 3.695432 2.393889 4.373569 12 N 4.361246 4.951236 3.438773 4.811197 2.504207 13 O 6.893571 7.720140 5.835704 7.653816 3.700645 14 O 4.806558 5.061536 3.619257 4.282941 2.359754 15 O 6.210254 7.299554 5.039445 7.412982 2.815735 16 H 1.080636 2.163319 2.149509 3.402684 5.009023 17 H 2.157288 1.081900 3.385602 2.135810 6.263067 18 H 2.126381 3.374575 1.080295 3.857061 2.674740 19 H 3.401154 2.142699 3.859232 1.082393 5.959056 20 H 5.338823 6.150769 3.950679 5.863486 1.093586 21 H 4.002465 5.061723 2.687367 5.144404 1.094214 22 H 5.785614 6.343719 4.573648 5.901024 2.150809 23 H 4.755332 3.963803 4.489637 2.585074 5.370459 24 H 4.775082 4.474939 4.019456 3.300574 3.994059 25 H 5.195588 5.712949 4.391814 5.567730 3.379849 26 H 3.769364 4.541744 2.981984 4.689007 2.732276 27 H 7.542001 8.459008 6.503320 8.483962 4.375895 6 7 8 9 10 6 C 0.000000 7 C 1.427991 0.000000 8 C 3.417849 4.494261 0.000000 9 C 1.473641 2.520442 2.545135 0.000000 10 C 4.727323 5.915889 1.520042 3.878301 0.000000 11 N 2.437850 1.360495 4.916313 2.900974 6.419246 12 N 3.196460 4.040694 1.473617 2.940014 2.481484 13 O 5.703558 6.748802 2.369568 4.909109 1.331382 14 O 2.367544 2.876818 3.213369 1.235004 4.559323 15 O 5.160916 6.483068 2.441678 4.321788 1.217725 16 H 3.427474 3.910607 5.602648 4.660360 6.347286 17 H 3.899674 3.411070 6.748497 5.371945 7.844216 18 H 2.155729 3.416889 3.534016 2.720809 4.249725 19 H 3.423051 2.155753 6.416022 4.669625 7.801687 20 H 3.436900 4.634498 2.139497 2.118869 2.761139 21 H 2.802458 4.215670 2.167732 2.190188 2.679311 22 H 3.884587 4.741945 1.098110 2.815308 2.124762 23 H 3.343866 2.056851 5.844806 3.902730 7.356721 24 H 2.632773 2.048762 4.589495 2.549880 6.078289 25 H 4.165968 4.875524 2.047738 3.889063 2.637829 26 H 3.174783 4.132430 2.059883 3.236220 2.723748 27 H 6.492965 7.606061 3.201272 5.697235 1.865418 11 12 13 14 15 11 N 0.000000 12 N 4.624947 0.000000 13 O 7.166055 2.899208 0.000000 14 O 2.657160 3.755127 5.481718 0.000000 15 O 7.085186 3.448620 2.229181 5.064565 0.000000 16 H 5.268752 4.939745 7.257115 5.741390 6.444891 17 H 4.526936 5.847353 8.613411 6.124260 8.232037 18 H 4.581496 3.414980 5.367054 3.918178 4.261404 19 H 2.614508 5.639623 8.509711 4.958792 8.408722 20 H 4.923916 3.411754 3.939052 2.478821 2.852197 21 H 4.970109 2.883583 3.965417 3.223987 2.599867 22 H 4.860459 2.066857 2.579584 3.059066 3.134865 23 H 1.001811 5.448315 8.038675 3.586324 8.061004 24 H 1.003132 4.580970 6.842275 1.919834 6.730923 25 H 5.360934 1.018786 2.550142 4.576390 3.736432 26 H 4.976288 1.019834 3.267970 4.266201 3.428069 27 H 8.073209 3.764464 0.965860 6.298100 2.268664 16 17 18 19 20 16 H 0.000000 17 H 2.495750 0.000000 18 H 2.450291 4.270502 0.000000 19 H 4.295285 2.456046 4.939390 0.000000 20 H 5.949217 7.215364 3.548828 6.775377 0.000000 21 H 4.424072 6.057886 1.990993 6.177592 1.751610 22 H 6.479878 7.354171 4.451835 6.670308 2.394265 23 H 5.818464 4.648483 5.444971 2.371358 5.912650 24 H 5.840648 5.406205 4.741767 3.611266 4.354637 25 H 5.711900 6.532640 4.356982 6.311011 4.165030 26 H 4.178233 5.374263 2.829354 5.596810 3.740871 27 H 7.804460 9.330077 5.919048 9.371604 4.513063 21 22 23 24 25 21 H 0.000000 22 H 3.051057 0.000000 23 H 5.958434 5.736075 0.000000 24 H 4.734579 4.385819 1.732744 0.000000 25 H 3.770205 2.360825 6.108856 5.317100 0.000000 26 H 2.712901 2.928771 5.797700 5.065638 1.639881 27 H 4.485196 3.469724 8.962794 7.741327 3.411936 26 27 26 H 0.000000 27 H 3.978328 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278840 -2.130653 -0.493145 2 6 0 3.380212 -1.678160 0.246072 3 6 0 1.266838 -1.231236 -0.803688 4 6 0 3.478562 -0.347798 0.624189 5 6 0 -1.193309 0.509212 -0.961804 6 6 0 1.320391 0.124907 -0.421956 7 6 0 2.482338 0.587928 0.266992 8 6 0 -2.004946 0.347253 0.335928 9 6 0 0.206120 1.043784 -0.714666 10 6 0 -3.368680 -0.256211 0.041667 11 7 0 2.653254 1.899028 0.587540 12 7 0 -1.274930 -0.415399 1.364026 13 8 0 -4.159142 -0.261414 1.112984 14 8 0 0.355141 2.269587 -0.693811 15 8 0 -3.738517 -0.692945 -1.033200 16 1 0 2.210003 -3.162769 -0.805829 17 1 0 4.171988 -2.364918 0.514328 18 1 0 0.414276 -1.590879 -1.361211 19 1 0 4.346501 -0.005211 1.172724 20 1 0 -1.714928 1.239260 -1.587002 21 1 0 -1.197620 -0.432814 -1.518468 22 1 0 -2.172525 1.345915 0.760706 23 1 0 3.492111 2.203079 1.043058 24 1 0 2.003774 2.579827 0.239744 25 1 0 -1.861509 -0.505526 2.192113 26 1 0 -1.082183 -1.359077 1.028793 27 1 0 -4.996208 -0.668271 0.854773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1453878 0.3342875 0.2986731 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 976.7443667239 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.469346386 A.U. after 14 cycles Convg = 0.4405D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020072213 RMS 0.002558238 Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00730 0.01042 0.01350 0.01597 Eigenvalues --- 0.01761 0.01856 0.01887 0.01916 0.01972 Eigenvalues --- 0.01985 0.02033 0.02037 0.02050 0.02138 Eigenvalues --- 0.02252 0.02833 0.03021 0.03982 0.04114 Eigenvalues --- 0.04268 0.04342 0.05260 0.05575 0.06776 Eigenvalues --- 0.09522 0.12944 0.15449 0.15990 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.16976 0.18003 0.19192 0.21791 0.22009 Eigenvalues --- 0.22463 0.24154 0.24486 0.24974 0.25000 Eigenvalues --- 0.25092 0.25727 0.26637 0.27498 0.34128 Eigenvalues --- 0.34317 0.34640 0.35085 0.36546 0.37102 Eigenvalues --- 0.39477 0.39859 0.42549 0.43708 0.43844 Eigenvalues --- 0.43960 0.43995 0.44045 0.44069 0.44196 Eigenvalues --- 0.44776 0.44915 0.47441 0.60880 0.61024 Eigenvalues --- 0.64882 0.72133 0.84969 0.93141 0.98891 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.917 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.47609 -0.47609 Cosine: 0.917 > 0.500 Length: 1.090 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.16538296 RMS(Int)= 0.00712056 Iteration 2 RMS(Cart)= 0.02674303 RMS(Int)= 0.00050234 Iteration 3 RMS(Cart)= 0.00047468 RMS(Int)= 0.00047860 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00047860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64846 0.00100 0.00073 0.00281 0.00357 2.65203 R2 2.62498 -0.00210 -0.00307 -0.00570 -0.00875 2.61623 R3 2.04211 0.00342 0.00925 0.00565 0.01490 2.05701 R4 2.62019 -0.00220 -0.00403 -0.00599 -0.01000 2.61019 R5 2.04449 0.00367 0.00969 0.00638 0.01607 2.06056 R6 2.66425 0.00101 -0.00070 0.00433 0.00361 2.66786 R7 2.04146 0.00312 0.00897 0.00449 0.01346 2.05492 R8 2.66956 0.00157 0.00002 0.00512 0.00512 2.67468 R9 2.04543 0.00361 0.00974 0.00634 0.01608 2.06150 R10 2.90864 -0.00048 -0.00273 -0.00008 -0.00281 2.90583 R11 2.86918 0.00457 0.01244 0.01233 0.02478 2.89395 R12 2.06658 -0.00003 0.00004 0.00019 0.00023 2.06681 R13 2.06776 -0.00078 -0.00189 -0.00380 -0.00569 2.06207 R14 2.69851 0.00295 0.00224 0.01059 0.01279 2.71130 R15 2.78478 0.00354 0.01357 0.00519 0.01877 2.80355 R16 2.57096 -0.00008 0.00312 -0.00301 0.00011 2.57108 R17 2.87246 0.00537 0.01660 0.01470 0.03129 2.90376 R18 2.78473 -0.00113 -0.00521 -0.00543 -0.01064 2.77409 R19 2.07513 -0.00027 -0.00037 -0.00177 -0.00214 2.07299 R20 2.33382 0.00212 -0.00131 0.00261 0.00130 2.33512 R21 2.51595 0.02007 0.02171 0.02682 0.04853 2.56448 R22 2.30117 -0.00396 -0.00733 -0.00656 -0.01389 2.28728 R23 1.89315 0.00524 0.00927 0.00740 0.01667 1.90982 R24 1.89564 0.00748 0.01018 0.01239 0.02257 1.91821 R25 1.92523 -0.00023 -0.00069 -0.00045 -0.00114 1.92408 R26 1.92721 -0.00025 -0.00047 -0.00066 -0.00113 1.92608 R27 1.82521 0.00921 0.01416 0.01245 0.02661 1.85182 A1 2.07304 0.00016 -0.00217 0.00084 -0.00140 2.07163 A2 2.10719 -0.00006 0.00119 -0.00078 0.00036 2.10755 A3 2.10287 -0.00009 0.00095 0.00021 0.00111 2.10398 A4 2.10524 0.00045 0.00221 0.00072 0.00290 2.10813 A5 2.09549 -0.00012 0.00038 -0.00004 0.00034 2.09583 A6 2.08234 -0.00033 -0.00263 -0.00050 -0.00315 2.07919 A7 2.13485 0.00066 0.00045 0.00409 0.00438 2.13923 A8 2.06551 0.00009 0.00586 -0.00168 0.00413 2.06964 A9 2.08282 -0.00075 -0.00623 -0.00253 -0.00880 2.07401 A10 2.11363 0.00041 0.00075 0.00238 0.00293 2.11656 A11 2.09297 0.00052 0.00483 0.00327 0.00802 2.10099 A12 2.07599 -0.00092 -0.00578 -0.00453 -0.01040 2.06559 A13 1.96691 -0.00240 -0.00945 -0.01499 -0.02469 1.94223 A14 1.87626 0.00064 -0.00000 -0.00364 -0.00432 1.87195 A15 1.91374 0.00022 0.00051 0.00606 0.00675 1.92049 A16 1.87303 -0.00005 -0.00879 -0.00868 -0.01794 1.85509 A17 1.97094 0.00171 0.00957 0.01722 0.02694 1.99788 A18 1.85668 -0.00002 0.00884 0.00369 0.01265 1.86933 A19 2.06398 -0.00077 0.00124 -0.00424 -0.00318 2.06080 A20 2.11447 0.00196 0.00668 0.00941 0.01613 2.13060 A21 2.10472 -0.00118 -0.00791 -0.00506 -0.01293 2.09179 A22 2.07263 -0.00089 -0.00382 -0.00050 -0.00461 2.06803 A23 2.08307 0.00149 0.00637 0.00280 0.00908 2.09215 A24 2.12748 -0.00061 -0.00255 -0.00233 -0.00495 2.12253 A25 1.93013 -0.00147 -0.01220 -0.00725 -0.01946 1.91066 A26 1.96217 -0.00006 0.00219 0.00016 0.00239 1.96456 A27 1.88696 0.00041 0.00381 0.00128 0.00491 1.89187 A28 1.95416 0.00134 0.00557 0.00596 0.01152 1.96568 A29 1.87446 -0.00014 -0.00042 -0.00792 -0.00842 1.86604 A30 1.85083 -0.00004 0.00167 0.00788 0.00950 1.86034 A31 2.10566 0.00058 -0.00883 0.01210 0.00161 2.10728 A32 2.05266 -0.00288 -0.00050 -0.01719 -0.01932 2.03334 A33 2.12269 0.00237 0.00841 0.01273 0.01946 2.14215 A34 1.95891 -0.00430 -0.01534 -0.01404 -0.03155 1.92736 A35 2.19659 0.00132 0.01083 0.00942 0.01806 2.21465 A36 2.12768 0.00299 0.00481 0.00496 0.00762 2.13530 A37 2.09995 -0.00024 0.00008 -0.00202 -0.00298 2.09698 A38 2.08404 -0.00256 -0.00998 -0.02238 -0.03340 2.05064 A39 2.08726 0.00274 0.00500 0.02589 0.02983 2.11709 A40 1.90460 0.00083 0.00238 0.00727 0.00956 1.91415 A41 1.92110 0.00085 0.00501 0.00714 0.01207 1.93317 A42 1.86935 -0.00047 0.00009 0.00181 0.00172 1.87108 A43 1.87662 -0.00249 -0.03348 -0.00693 -0.04041 1.83620 D1 -0.03523 0.00009 -0.01134 0.01589 0.00453 -0.03070 D2 3.12297 -0.00005 -0.00720 0.00313 -0.00414 3.11883 D3 3.12000 -0.00015 -0.00852 -0.00663 -0.01512 3.10488 D4 -0.00499 -0.00029 -0.00438 -0.01939 -0.02379 -0.02878 D5 0.02010 -0.00001 0.00296 -0.00654 -0.00354 0.01657 D6 -3.12612 -0.00037 0.01018 -0.03595 -0.02578 3.13128 D7 -3.13510 0.00023 0.00014 0.01590 0.01607 -3.11903 D8 0.00186 -0.00012 0.00736 -0.01351 -0.00618 -0.00431 D9 -0.00982 0.00002 -0.00219 0.00675 0.00453 -0.00529 D10 -3.11386 -0.00032 0.00583 -0.02825 -0.02257 -3.13643 D11 3.11529 0.00016 -0.00628 0.01942 0.01315 3.12844 D12 0.01125 -0.00018 0.00174 -0.01558 -0.01395 -0.00269 D13 0.03880 -0.00024 0.01832 -0.02488 -0.00657 0.03223 D14 -3.09543 -0.00041 0.02724 -0.04112 -0.01390 -3.10933 D15 -3.09812 0.00011 0.01090 0.00481 0.01570 -3.08242 D16 0.05084 -0.00005 0.01982 -0.01144 0.00837 0.05921 D17 0.06908 -0.00030 0.02361 -0.03829 -0.01470 0.05437 D18 -3.07357 -0.00069 0.02414 -0.07054 -0.04650 -3.12007 D19 -3.10971 0.00006 0.01579 -0.00346 0.01224 -3.09747 D20 0.03082 -0.00032 0.01632 -0.03571 -0.01956 0.01127 D21 -3.09093 -0.00112 -0.01571 -0.10158 -0.11725 3.07501 D22 -0.89247 -0.00054 -0.01621 -0.09925 -0.11539 -1.00786 D23 1.14463 -0.00037 -0.01059 -0.08870 -0.09919 1.04544 D24 1.13197 -0.00008 0.00088 -0.07988 -0.07909 1.05288 D25 -2.95275 0.00051 0.00038 -0.07754 -0.07723 -3.02999 D26 -0.91566 0.00068 0.00601 -0.06700 -0.06104 -0.97669 D27 -0.87952 -0.00051 -0.00978 -0.08539 -0.09520 -0.97472 D28 1.31894 0.00007 -0.01029 -0.08306 -0.09334 1.22560 D29 -2.92715 0.00025 -0.00466 -0.07252 -0.07715 -3.00429 D30 1.53169 0.00192 0.04549 0.18512 0.22989 1.76158 D31 -1.54024 0.00059 0.06737 0.06245 0.12996 -1.41028 D32 -2.68931 0.00128 0.03390 0.16643 0.20018 -2.48913 D33 0.52195 -0.00005 0.05578 0.04376 0.10025 0.62219 D34 -0.64883 0.00218 0.04461 0.17517 0.21938 -0.42946 D35 2.56242 0.00085 0.06650 0.05250 0.11944 2.68187 D36 -0.08197 0.00043 -0.03103 0.04659 0.01557 -0.06639 D37 3.06071 0.00083 -0.03158 0.07970 0.04794 3.10865 D38 3.05230 0.00061 -0.03999 0.06281 0.02286 3.07516 D39 -0.08820 0.00100 -0.04054 0.09591 0.05523 -0.03298 D40 0.38848 -0.00227 -0.08595 -0.14564 -0.23213 0.15635 D41 -2.82561 -0.00110 -0.10886 -0.01918 -0.12743 -2.95304 D42 -2.74557 -0.00244 -0.07676 -0.16226 -0.23963 -2.98520 D43 0.32352 -0.00127 -0.09967 -0.03581 -0.13493 0.18859 D44 0.03809 0.00008 -0.02481 0.02170 -0.00318 0.03492 D45 3.01367 -0.00002 -0.07438 0.03439 -0.03987 2.97380 D46 -3.10459 -0.00032 -0.02427 -0.01160 -0.03599 -3.14058 D47 -0.12902 -0.00042 -0.07384 0.00109 -0.07268 -0.20170 D48 -3.00851 -0.00072 0.02072 -0.05414 -0.03356 -3.04207 D49 0.13032 0.00117 0.00141 0.08289 0.08423 0.21455 D50 1.07174 -0.00052 0.02300 -0.05327 -0.03030 1.04144 D51 -2.07262 0.00137 0.00369 0.08376 0.08749 -1.98513 D52 -0.95321 -0.00112 0.01823 -0.06127 -0.04298 -0.99619 D53 2.18562 0.00076 -0.00109 0.07576 0.07481 2.26043 D54 -3.12525 0.00030 0.01611 0.00034 0.01640 -3.10885 D55 -1.07853 0.00071 0.02045 0.01095 0.03145 -1.04708 D56 -0.93987 -0.00066 0.00595 -0.00452 0.00133 -0.93854 D57 1.10685 -0.00024 0.01029 0.00609 0.01638 1.12323 D58 1.09936 -0.00014 0.00932 -0.00618 0.00313 1.10249 D59 -3.13711 0.00027 0.01366 0.00443 0.01818 -3.11893 D60 -3.12695 0.00102 -0.00758 0.06945 0.06151 -3.06544 D61 0.01729 -0.00077 0.01103 -0.06138 -0.04999 -0.03271 Item Value Threshold Converged? Maximum Force 0.020072 0.002500 NO RMS Force 0.002558 0.001667 NO Maximum Displacement 0.689053 0.010000 NO RMS Displacement 0.188068 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403394 0.000000 3 C 1.384448 2.398341 0.000000 4 C 2.421109 1.381254 2.775530 0.000000 5 C 4.403994 5.251886 3.024720 5.062178 0.000000 6 C 2.452364 2.818648 1.411772 2.449309 2.620817 7 C 2.834279 2.437363 2.440940 1.415380 3.924293 8 C 5.179698 5.986656 3.906231 5.787245 1.537699 9 C 3.813877 4.301622 2.533475 3.809258 1.531415 10 C 6.211718 7.201177 4.968281 7.166916 2.510184 11 N 4.194405 3.669720 3.699782 2.402629 4.413269 12 N 4.641181 5.367476 3.609760 5.276159 2.500325 13 O 7.174873 8.094714 6.007710 8.026272 3.708513 14 O 4.836245 5.077812 3.656895 4.291785 2.358178 15 O 6.398270 7.526141 5.173183 7.627486 2.828668 16 H 1.088521 2.171797 2.152564 3.408006 5.021698 17 H 2.166233 1.090403 3.390107 2.136149 6.314602 18 H 2.130642 3.380384 1.087417 3.862697 2.641280 19 H 3.411400 2.149866 3.866397 1.090901 6.024733 20 H 5.296209 6.112231 3.915917 5.833506 1.093710 21 H 3.982756 5.054836 2.669508 5.148008 1.091203 22 H 5.899800 6.527258 4.626789 6.108315 2.152338 23 H 4.768666 3.972650 4.502021 2.597477 5.422606 24 H 4.761343 4.467504 4.000141 3.304242 3.985093 25 H 5.518572 6.198203 4.576518 6.099900 3.379433 26 H 4.116292 5.017627 3.206958 5.189746 2.724696 27 H 7.819632 8.828109 6.670683 8.846206 4.377913 6 7 8 9 10 6 C 0.000000 7 C 1.434758 0.000000 8 C 3.532974 4.695403 0.000000 9 C 1.483573 2.525564 2.533600 0.000000 10 C 4.863782 6.132038 1.536603 3.879495 0.000000 11 N 2.440498 1.360555 5.083402 2.889463 6.582100 12 N 3.424620 4.427387 1.467987 2.977847 2.500339 13 O 5.860805 7.018101 2.378763 4.904160 1.357062 14 O 2.389697 2.881231 3.121519 1.235691 4.457793 15 O 5.270303 6.640863 2.461515 4.349307 1.210375 16 H 3.435395 3.922351 5.749864 4.685388 6.585620 17 H 3.908952 3.417649 7.008258 5.391700 8.186958 18 H 2.157834 3.425959 3.532464 2.741712 4.313549 19 H 3.432715 2.158641 6.695055 4.678872 8.124778 20 H 3.405441 4.606899 2.135046 2.116833 2.707220 21 H 2.797563 4.222467 2.169101 2.218186 2.712377 22 H 3.949727 4.897184 1.096978 2.753563 2.132007 23 H 3.355244 2.062439 6.042910 3.899896 7.555811 24 H 2.609691 2.038770 4.670493 2.501234 6.133274 25 H 4.396682 5.295187 2.048915 3.914077 2.663224 26 H 3.434314 4.539156 2.062677 3.303023 2.758353 27 H 6.642394 7.863583 3.210544 5.696043 1.870705 11 12 13 14 15 11 N 0.000000 12 N 4.972916 0.000000 13 O 7.380234 2.888554 0.000000 14 O 2.636120 3.728136 5.357980 0.000000 15 O 7.198530 3.438950 2.250365 5.016481 0.000000 16 H 5.282243 5.172217 7.538694 5.782715 6.638720 17 H 4.537229 6.295196 9.044889 6.147641 8.491788 18 H 4.587695 3.407987 5.426068 3.960200 4.333899 19 H 2.620280 6.148982 8.926863 4.959922 8.643182 20 H 4.895775 3.409582 3.924623 2.479576 2.819130 21 H 4.975304 2.841246 4.000631 3.256246 2.659052 22 H 4.989616 2.068306 2.587357 2.891685 3.162281 23 H 1.010634 5.845345 8.302629 3.570470 8.200064 24 H 1.015074 4.823135 6.938274 1.863859 6.751725 25 H 5.744958 1.018182 2.535759 4.519722 3.726432 26 H 5.328964 1.019236 3.274993 4.280589 3.419488 27 H 8.277070 3.747616 0.979940 6.184904 2.263185 16 17 18 19 20 16 H 0.000000 17 H 2.506728 0.000000 18 H 2.458018 4.284015 0.000000 19 H 4.311599 2.463735 4.953595 0.000000 20 H 5.908661 7.184742 3.504733 6.751355 0.000000 21 H 4.401685 6.059188 1.944474 6.190657 1.757541 22 H 6.585958 7.567544 4.424357 6.907779 2.415345 23 H 5.839673 4.661507 5.460773 2.374399 5.891362 24 H 5.833515 5.409604 4.718467 3.622523 4.285444 25 H 5.993200 7.070241 4.360135 6.908934 4.165920 26 H 4.471490 5.880918 2.848737 6.134996 3.723744 27 H 8.086034 9.760009 5.976907 9.780386 4.488422 21 22 23 24 25 21 H 0.000000 22 H 3.057127 0.000000 23 H 5.972422 5.898359 0.000000 24 H 4.701266 4.434617 1.765694 0.000000 25 H 3.738516 2.371862 6.560856 5.581601 0.000000 26 H 2.658739 2.933812 6.200448 5.307907 1.639956 27 H 4.514457 3.491744 9.216990 7.826109 3.394831 26 27 26 H 0.000000 27 H 3.968043 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420141 -2.145463 -0.296875 2 6 0 3.585614 -1.577615 0.240467 3 6 0 1.340247 -1.320791 -0.562283 4 6 0 3.669937 -0.217658 0.466896 5 6 0 -1.170502 0.329686 -0.910131 6 6 0 1.372642 0.071657 -0.331757 7 6 0 2.591641 0.646424 0.160397 8 6 0 -2.089968 0.325309 0.322380 9 6 0 0.195581 0.939261 -0.582309 10 6 0 -3.476470 -0.204822 -0.074762 11 7 0 2.714666 1.984841 0.371613 12 7 0 -1.509361 -0.405233 1.455601 13 8 0 -4.339880 -0.100059 0.966950 14 8 0 0.260960 2.173189 -0.573363 15 8 0 -3.773343 -0.759904 -1.108570 16 1 0 2.366426 -3.212196 -0.506812 17 1 0 4.442022 -2.209364 0.478031 18 1 0 0.441584 -1.761132 -0.987700 19 1 0 4.580919 0.217323 0.880380 20 1 0 -1.628971 0.986822 -1.654563 21 1 0 -1.126590 -0.669132 -1.347348 22 1 0 -2.227727 1.361460 0.655205 23 1 0 3.584084 2.366219 0.718087 24 1 0 1.984324 2.586340 0.003953 25 1 0 -2.165190 -0.407114 2.234434 26 1 0 -1.334041 -1.377951 1.206754 27 1 0 -5.169052 -0.520262 0.656813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2162232 0.3143129 0.2806325 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 967.9182368713 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.472022411 A.U. after 13 cycles Convg = 0.9374D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004967741 RMS 0.001297221 Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.98D-01 RLast= 6.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00732 0.00788 0.01349 0.01676 Eigenvalues --- 0.01702 0.01880 0.01914 0.01941 0.01977 Eigenvalues --- 0.02026 0.02034 0.02050 0.02065 0.02141 Eigenvalues --- 0.02829 0.02928 0.03135 0.03982 0.04200 Eigenvalues --- 0.04235 0.04337 0.05369 0.05675 0.06736 Eigenvalues --- 0.09297 0.12784 0.15809 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16152 Eigenvalues --- 0.16971 0.17830 0.19619 0.21597 0.22012 Eigenvalues --- 0.22464 0.24489 0.24545 0.24986 0.25011 Eigenvalues --- 0.25186 0.25633 0.26765 0.27535 0.34128 Eigenvalues --- 0.34311 0.34542 0.34929 0.36623 0.37133 Eigenvalues --- 0.39454 0.39853 0.42557 0.43709 0.43843 Eigenvalues --- 0.43957 0.44004 0.44045 0.44069 0.44198 Eigenvalues --- 0.44853 0.44913 0.48887 0.60810 0.61277 Eigenvalues --- 0.65617 0.71720 0.83993 0.93150 0.98815 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.83594 0.16406 Cosine: 0.933 > 0.500 Length: 1.072 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08743272 RMS(Int)= 0.00207817 Iteration 2 RMS(Cart)= 0.00367175 RMS(Int)= 0.00025224 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00025222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65203 0.00015 -0.00059 0.00151 0.00101 2.65304 R2 2.61623 0.00017 0.00144 -0.00411 -0.00262 2.61361 R3 2.05701 -0.00215 -0.00244 0.00408 0.00163 2.05864 R4 2.61019 0.00067 0.00164 -0.00346 -0.00178 2.60841 R5 2.06056 -0.00208 -0.00264 0.00471 0.00207 2.06264 R6 2.66786 0.00015 -0.00059 0.00103 0.00040 2.66826 R7 2.05492 -0.00229 -0.00221 0.00340 0.00119 2.05611 R8 2.67468 0.00042 -0.00084 0.00294 0.00205 2.67673 R9 2.06150 -0.00200 -0.00264 0.00483 0.00219 2.06369 R10 2.90583 -0.00090 0.00046 -0.00527 -0.00481 2.90103 R11 2.89395 -0.00058 -0.00406 0.01072 0.00666 2.90061 R12 2.06681 -0.00005 -0.00004 -0.00024 -0.00027 2.06654 R13 2.06207 0.00004 0.00093 -0.00158 -0.00065 2.06143 R14 2.71130 0.00077 -0.00210 0.00671 0.00452 2.71582 R15 2.80355 -0.00497 -0.00308 0.00071 -0.00237 2.80117 R16 2.57108 -0.00100 -0.00002 0.00032 0.00030 2.57138 R17 2.90376 -0.00047 -0.00513 0.01363 0.00849 2.91225 R18 2.77409 -0.00206 0.00175 -0.00816 -0.00641 2.76768 R19 2.07299 0.00007 0.00035 -0.00038 -0.00003 2.07295 R20 2.33512 0.00075 -0.00021 0.00152 0.00131 2.33643 R21 2.56448 0.00335 -0.00796 0.02453 0.01657 2.58105 R22 2.28728 0.00166 0.00228 -0.00428 -0.00200 2.28528 R23 1.90982 -0.00274 -0.00274 0.00475 0.00202 1.91184 R24 1.91821 -0.00128 -0.00370 0.00922 0.00552 1.92373 R25 1.92408 -0.00029 0.00019 -0.00114 -0.00096 1.92313 R26 1.92608 0.00005 0.00019 -0.00044 -0.00025 1.92582 R27 1.85182 -0.00311 -0.00437 0.00910 0.00474 1.85656 A1 2.07163 0.00050 0.00023 0.00080 0.00095 2.07258 A2 2.10755 -0.00028 -0.00006 -0.00047 -0.00049 2.10706 A3 2.10398 -0.00021 -0.00018 -0.00039 -0.00053 2.10345 A4 2.10813 -0.00043 -0.00048 0.00003 -0.00055 2.10758 A5 2.09583 -0.00005 -0.00006 -0.00045 -0.00046 2.09537 A6 2.07919 0.00048 0.00052 0.00049 0.00104 2.08024 A7 2.13923 0.00010 -0.00072 0.00249 0.00158 2.14081 A8 2.06964 -0.00065 -0.00068 -0.00045 -0.00102 2.06862 A9 2.07401 0.00056 0.00144 -0.00223 -0.00068 2.07334 A10 2.11656 0.00001 -0.00048 0.00241 0.00166 2.11822 A11 2.10099 -0.00031 -0.00132 0.00207 0.00084 2.10184 A12 2.06559 0.00030 0.00171 -0.00428 -0.00248 2.06311 A13 1.94223 -0.00137 0.00405 -0.01599 -0.01192 1.93031 A14 1.87195 0.00091 0.00071 0.00610 0.00687 1.87882 A15 1.92049 0.00012 -0.00111 -0.00059 -0.00173 1.91876 A16 1.85509 0.00033 0.00294 -0.00510 -0.00208 1.85301 A17 1.99788 0.00042 -0.00442 0.00986 0.00539 2.00327 A18 1.86933 -0.00030 -0.00207 0.00649 0.00439 1.87372 A19 2.06080 -0.00035 0.00052 -0.00104 -0.00089 2.05991 A20 2.13060 -0.00131 -0.00265 0.00112 -0.00137 2.12923 A21 2.09179 0.00166 0.00212 -0.00008 0.00220 2.09399 A22 2.06803 0.00025 0.00076 -0.00124 -0.00084 2.06718 A23 2.09215 -0.00137 -0.00149 0.00035 -0.00093 2.09123 A24 2.12253 0.00114 0.00081 0.00088 0.00190 2.12442 A25 1.91066 0.00287 0.00319 -0.00033 0.00280 1.91347 A26 1.96456 -0.00235 -0.00039 -0.01393 -0.01434 1.95022 A27 1.89187 -0.00062 -0.00081 -0.00100 -0.00178 1.89009 A28 1.96568 -0.00119 -0.00189 -0.00116 -0.00310 1.96259 A29 1.86604 0.00011 0.00138 0.00885 0.01024 1.87628 A30 1.86034 0.00124 -0.00156 0.00904 0.00746 1.86780 A31 2.10728 0.00288 -0.00026 0.00804 0.00727 2.11454 A32 2.03334 -0.00080 0.00317 -0.00914 -0.00647 2.02687 A33 2.14215 -0.00202 -0.00319 0.00260 -0.00111 2.14104 A34 1.92736 0.00231 0.00518 -0.00581 -0.00213 1.92523 A35 2.21465 -0.00073 -0.00296 0.00898 0.00452 2.21918 A36 2.13530 -0.00120 -0.00125 0.00621 0.00347 2.13877 A37 2.09698 -0.00097 0.00049 -0.00486 -0.00441 2.09256 A38 2.05064 0.00162 0.00548 -0.00271 0.00273 2.05337 A39 2.11709 -0.00043 -0.00489 0.01084 0.00591 2.12299 A40 1.91415 0.00059 -0.00157 0.00715 0.00560 1.91975 A41 1.93317 -0.00105 -0.00198 0.00003 -0.00193 1.93124 A42 1.87108 0.00007 -0.00028 -0.00081 -0.00106 1.87002 A43 1.83620 0.00342 0.00663 -0.00578 0.00085 1.83705 D1 -0.03070 0.00047 -0.00074 0.02134 0.02063 -0.01007 D2 3.11883 0.00032 0.00068 0.01102 0.01172 3.13055 D3 3.10488 0.00037 0.00248 0.00987 0.01236 3.11724 D4 -0.02878 0.00023 0.00390 -0.00046 0.00346 -0.02532 D5 0.01657 -0.00022 0.00058 -0.00587 -0.00528 0.01128 D6 3.13128 -0.00009 0.00423 -0.01425 -0.01002 3.12126 D7 -3.11903 -0.00012 -0.00264 0.00558 0.00296 -3.11606 D8 -0.00431 0.00001 0.00101 -0.00280 -0.00177 -0.00608 D9 -0.00529 0.00012 -0.00074 0.00568 0.00495 -0.00034 D10 -3.13643 -0.00015 0.00370 -0.01704 -0.01332 3.13343 D11 3.12844 0.00026 -0.00216 0.01590 0.01377 -3.14097 D12 -0.00269 -0.00001 0.00229 -0.00681 -0.00450 -0.00719 D13 0.03223 -0.00061 0.00108 -0.03531 -0.03426 -0.00203 D14 -3.10933 -0.00075 0.00228 -0.04764 -0.04536 3.12849 D15 -3.08242 -0.00072 -0.00258 -0.02693 -0.02951 -3.11193 D16 0.05921 -0.00086 -0.00137 -0.03926 -0.04061 0.01859 D17 0.05437 -0.00095 0.00241 -0.04718 -0.04477 0.00960 D18 -3.12007 -0.00063 0.00763 -0.04755 -0.03992 3.12319 D19 -3.09747 -0.00068 -0.00201 -0.02488 -0.02687 -3.12434 D20 0.01127 -0.00037 0.00321 -0.02525 -0.02202 -0.01075 D21 3.07501 0.00094 0.01924 -0.05741 -0.03821 3.03679 D22 -1.00786 -0.00015 0.01893 -0.06949 -0.05060 -1.05846 D23 1.04544 -0.00041 0.01627 -0.06723 -0.05098 0.99446 D24 1.05288 0.00075 0.01298 -0.04632 -0.03333 1.01954 D25 -3.02999 -0.00034 0.01267 -0.05841 -0.04572 -3.07571 D26 -0.97669 -0.00060 0.01001 -0.05614 -0.04610 -1.02279 D27 -0.97472 0.00054 0.01562 -0.05712 -0.04150 -1.01623 D28 1.22560 -0.00055 0.01531 -0.06921 -0.05389 1.17171 D29 -3.00429 -0.00081 0.01266 -0.06694 -0.05427 -3.05856 D30 1.76158 -0.00072 -0.03772 0.08795 0.05037 1.81194 D31 -1.41028 0.00122 -0.02132 0.14234 0.12091 -1.28937 D32 -2.48913 -0.00015 -0.03284 0.08394 0.05120 -2.43793 D33 0.62219 0.00178 -0.01645 0.13833 0.12175 0.74394 D34 -0.42946 -0.00007 -0.03599 0.09422 0.05835 -0.37111 D35 2.68187 0.00186 -0.01960 0.14861 0.12890 2.81077 D36 -0.06639 0.00117 -0.00256 0.06064 0.05805 -0.00834 D37 3.10865 0.00090 -0.00787 0.06103 0.05316 -3.12137 D38 3.07516 0.00131 -0.00375 0.07269 0.06893 -3.13909 D39 -0.03298 0.00104 -0.00906 0.07307 0.06404 0.03106 D40 0.15635 0.00090 0.03808 -0.04991 -0.01166 0.14469 D41 -2.95304 -0.00119 0.02091 -0.10758 -0.08683 -3.03987 D42 -2.98520 0.00075 0.03931 -0.06245 -0.02298 -3.00818 D43 0.18859 -0.00133 0.02214 -0.12012 -0.09815 0.09045 D44 0.03492 0.00081 0.00052 0.02176 0.02227 0.05719 D45 2.97380 0.00195 0.00654 0.04076 0.04730 3.02110 D46 -3.14058 0.00112 0.00590 0.02133 0.02724 -3.11335 D47 -0.20170 0.00226 0.01192 0.04033 0.05226 -0.14944 D48 -3.04207 0.00121 0.00551 0.06229 0.06782 -2.97425 D49 0.21455 -0.00247 -0.01382 -0.02946 -0.04333 0.17122 D50 1.04144 0.00295 0.00497 0.08168 0.08669 1.12813 D51 -1.98513 -0.00072 -0.01435 -0.01008 -0.02445 -2.00958 D52 -0.99619 0.00204 0.00705 0.06584 0.07293 -0.92326 D53 2.26043 -0.00164 -0.01227 -0.02591 -0.03822 2.22221 D54 -3.10885 -0.00094 -0.00269 -0.01926 -0.02199 -3.13084 D55 -1.04708 -0.00113 -0.00516 -0.01579 -0.02100 -1.06808 D56 -0.93854 0.00012 -0.00022 -0.03160 -0.03179 -0.97032 D57 1.12323 -0.00007 -0.00269 -0.02813 -0.03080 1.09243 D58 1.10249 0.00037 -0.00051 -0.01590 -0.01639 1.08609 D59 -3.11893 0.00018 -0.00298 -0.01243 -0.01541 -3.13434 D60 -3.06544 -0.00173 -0.01009 -0.04070 -0.05069 -3.11612 D61 -0.03271 0.00177 0.00820 0.04641 0.05451 0.02180 Item Value Threshold Converged? Maximum Force 0.004968 0.002500 NO RMS Force 0.001297 0.001667 YES Maximum Displacement 0.426762 0.010000 NO RMS Displacement 0.087121 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403929 0.000000 3 C 1.383061 2.398288 0.000000 4 C 2.420375 1.380310 2.775179 0.000000 5 C 4.413039 5.266516 3.032215 5.077181 0.000000 6 C 2.452396 2.820653 1.411984 2.451685 2.628211 7 C 2.835497 2.438625 2.442531 1.416462 3.934921 8 C 5.242073 6.060878 3.946250 5.846313 1.535156 9 C 3.811726 4.302947 2.531593 3.812430 1.534937 10 C 6.306347 7.301102 5.036819 7.242318 2.514267 11 N 4.195732 3.670125 3.702417 2.403063 4.422964 12 N 4.730442 5.490501 3.655841 5.386123 2.483397 13 O 7.329814 8.254522 6.115828 8.140960 3.713432 14 O 4.836429 5.075901 3.659879 4.288136 2.357185 15 O 6.515904 7.639062 5.267981 7.711385 2.835782 16 H 1.089384 2.172699 2.151715 3.408010 5.028557 17 H 2.167341 1.091501 3.390639 2.136854 6.331359 18 H 2.129289 3.380440 1.088048 3.862965 2.641838 19 H 3.412301 2.150492 3.867182 1.092060 6.041573 20 H 5.273246 6.090596 3.900610 5.818167 1.093564 21 H 3.981236 5.057342 2.671406 5.153774 1.090861 22 H 5.926545 6.562187 4.633399 6.126023 2.148773 23 H 4.766856 3.968855 4.502440 2.593956 5.434635 24 H 4.770347 4.475778 4.007935 3.310953 3.979179 25 H 5.616285 6.327384 4.623441 6.204311 3.368255 26 H 4.268834 5.206270 3.308457 5.361040 2.712383 27 H 8.003545 9.012248 6.802803 8.977470 4.387583 6 7 8 9 10 6 C 0.000000 7 C 1.437152 0.000000 8 C 3.552641 4.718127 0.000000 9 C 1.482317 2.528140 2.524036 0.000000 10 C 4.899535 6.167266 1.541098 3.878532 0.000000 11 N 2.444036 1.360713 5.072461 2.896236 6.578545 12 N 3.459053 4.481188 1.464593 2.975024 2.498743 13 O 5.911868 7.065429 2.387787 4.895597 1.365831 14 O 2.388438 2.876932 3.045197 1.236384 4.393850 15 O 5.323108 6.689918 2.467461 4.357653 1.209318 16 H 3.435808 3.924707 5.816069 4.682605 6.691977 17 H 3.912121 3.420189 7.095166 5.394410 8.303038 18 H 2.158119 3.428669 3.556259 2.738423 4.374059 19 H 3.435719 2.158992 6.757148 4.683408 8.201306 20 H 3.396634 4.601037 2.137877 2.118209 2.700784 21 H 2.803665 4.231403 2.165350 2.224763 2.733346 22 H 3.932087 4.876962 1.096960 2.715171 2.143633 23 H 3.357786 2.060909 6.045798 3.907338 7.563306 24 H 2.613238 2.042907 4.598295 2.498541 6.070436 25 H 4.418173 5.329999 2.049374 3.898282 2.677467 26 H 3.520280 4.649675 2.058256 3.332611 2.740004 27 H 6.707852 7.923709 3.223091 5.694160 1.880649 11 12 13 14 15 11 N 0.000000 12 N 4.983701 0.000000 13 O 7.359434 2.935137 0.000000 14 O 2.633753 3.654080 5.245016 0.000000 15 O 7.211727 3.447109 2.259414 4.976051 0.000000 16 H 5.284977 5.258306 7.719303 5.784752 6.773681 17 H 4.538583 6.437875 9.233758 6.146583 8.619261 18 H 4.592326 3.409286 5.526229 3.967203 4.432845 19 H 2.618388 6.269513 9.041873 4.954688 8.724755 20 H 4.905435 3.401472 3.905609 2.510592 2.788594 21 H 4.989154 2.796184 4.036193 3.275260 2.708217 22 H 4.931327 2.070921 2.572500 2.764717 3.164369 23 H 1.011702 5.880682 8.297435 3.569095 8.219111 24 H 1.017994 4.755065 6.826993 1.852026 6.718375 25 H 5.722943 1.017676 2.605130 4.414050 3.752558 26 H 5.394515 1.019101 3.322001 4.250925 3.418518 27 H 8.264861 3.799637 0.982448 6.079365 2.276084 16 17 18 19 20 16 H 0.000000 17 H 2.507323 0.000000 18 H 2.455906 4.284142 0.000000 19 H 4.313279 2.465709 4.955013 0.000000 20 H 5.882352 7.161131 3.490410 6.737426 0.000000 21 H 4.396470 6.061373 1.941557 6.198047 1.759995 22 H 6.620421 7.615912 4.424608 6.927725 2.434838 23 H 5.839125 4.658115 5.463516 2.367137 5.898372 24 H 5.844981 5.419512 4.728084 3.626793 4.298825 25 H 6.097478 7.227118 4.371678 7.024483 4.166453 26 H 4.615633 6.089252 2.886001 6.316140 3.705125 27 H 8.303244 9.976747 6.105870 9.910457 4.462568 21 22 23 24 25 21 H 0.000000 22 H 3.055189 0.000000 23 H 5.985502 5.855319 0.000000 24 H 4.714096 4.304021 1.772102 0.000000 25 H 3.709241 2.373228 6.565691 5.467900 0.000000 26 H 2.609420 2.934514 6.289888 5.299846 1.638798 27 H 4.566026 3.478423 9.218505 7.724090 3.470919 26 27 26 H 0.000000 27 H 4.024684 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518791 -2.128126 -0.191254 2 6 0 3.688983 -1.488288 0.247241 3 6 0 1.398902 -1.360011 -0.453374 4 6 0 3.727790 -0.117367 0.403210 5 6 0 -1.166269 0.190264 -0.912581 6 6 0 1.387936 0.044698 -0.310638 7 6 0 2.595782 0.688305 0.127865 8 6 0 -2.102928 0.296463 0.299070 9 6 0 0.183900 0.855341 -0.611334 10 6 0 -3.497600 -0.241400 -0.075861 11 7 0 2.662377 2.034718 0.313005 12 7 0 -1.544140 -0.371102 1.476842 13 8 0 -4.395606 0.038612 0.914429 14 8 0 0.189746 2.091564 -0.592268 15 8 0 -3.804771 -0.834741 -1.083850 16 1 0 2.495438 -3.207622 -0.335820 17 1 0 4.582036 -2.074895 0.470223 18 1 0 0.499879 -1.857424 -0.811403 19 1 0 4.638583 0.374018 0.751912 20 1 0 -1.613388 0.764742 -1.728634 21 1 0 -1.101243 -0.847431 -1.242642 22 1 0 -2.216193 1.357166 0.554806 23 1 0 3.533794 2.461920 0.598788 24 1 0 1.869481 2.593763 0.004630 25 1 0 -2.189605 -0.293449 2.259791 26 1 0 -1.408996 -1.364948 1.296361 27 1 0 -5.244122 -0.353898 0.612504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2518539 0.3083347 0.2761223 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 966.1056353797 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.473233001 A.U. after 13 cycles Convg = 0.7032D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005432423 RMS 0.001268265 Step number 6 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.17D-01 RLast= 3.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00220 0.00637 0.00760 0.01350 0.01691 Eigenvalues --- 0.01716 0.01877 0.01898 0.01944 0.01973 Eigenvalues --- 0.02023 0.02032 0.02045 0.02080 0.02168 Eigenvalues --- 0.02776 0.02924 0.03980 0.04101 0.04185 Eigenvalues --- 0.04282 0.04700 0.05448 0.05737 0.06684 Eigenvalues --- 0.09191 0.12718 0.15619 0.15958 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16019 Eigenvalues --- 0.16926 0.17736 0.18906 0.21548 0.21999 Eigenvalues --- 0.22478 0.24346 0.24501 0.24864 0.24991 Eigenvalues --- 0.25018 0.25666 0.26580 0.27440 0.34128 Eigenvalues --- 0.34317 0.34726 0.35585 0.36600 0.37407 Eigenvalues --- 0.39508 0.39866 0.42565 0.43709 0.43844 Eigenvalues --- 0.43966 0.44004 0.44045 0.44072 0.44199 Eigenvalues --- 0.44753 0.44912 0.47367 0.60940 0.61158 Eigenvalues --- 0.65403 0.72415 0.83133 0.93167 0.98934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.98708 0.09684 -0.18814 -0.01054 0.10951 DIIS coeff's: 0.00524 Cosine: 0.727 > 0.620 Length: 1.561 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05472666 RMS(Int)= 0.00093333 Iteration 2 RMS(Cart)= 0.00151501 RMS(Int)= 0.00010361 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00010361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65304 -0.00005 0.00021 -0.00017 0.00005 2.65309 R2 2.61361 0.00095 0.00102 0.00043 0.00147 2.61508 R3 2.05864 -0.00273 -0.00411 -0.00128 -0.00539 2.05325 R4 2.60841 0.00117 0.00121 0.00139 0.00259 2.61100 R5 2.06264 -0.00282 -0.00418 -0.00132 -0.00550 2.05714 R6 2.66826 0.00011 0.00150 -0.00172 -0.00022 2.66804 R7 2.05611 -0.00283 -0.00429 -0.00128 -0.00557 2.05055 R8 2.67673 -0.00023 0.00077 -0.00074 0.00001 2.67673 R9 2.06369 -0.00273 -0.00420 -0.00110 -0.00530 2.05839 R10 2.90103 0.00027 0.00203 -0.00382 -0.00179 2.89923 R11 2.90061 -0.00200 -0.00421 0.00072 -0.00349 2.89712 R12 2.06654 0.00031 0.00018 0.00042 0.00060 2.06714 R13 2.06143 0.00019 -0.00038 0.00160 0.00122 2.06264 R14 2.71582 -0.00073 0.00073 -0.00182 -0.00111 2.71471 R15 2.80117 -0.00522 -0.00580 -0.00731 -0.01310 2.78807 R16 2.57138 -0.00220 -0.00295 0.00052 -0.00243 2.56894 R17 2.91225 -0.00380 -0.00538 -0.00272 -0.00810 2.90415 R18 2.76768 0.00098 0.00032 0.00124 0.00156 2.76924 R19 2.07295 -0.00059 -0.00033 -0.00088 -0.00121 2.07174 R20 2.33643 0.00067 0.00048 0.00113 0.00161 2.33804 R21 2.58105 -0.00340 -0.00619 0.00572 -0.00047 2.58058 R22 2.28528 0.00127 0.00194 0.00061 0.00255 2.28782 R23 1.91184 -0.00367 -0.00371 -0.00168 -0.00539 1.90645 R24 1.92373 -0.00344 -0.00346 -0.00043 -0.00389 1.91984 R25 1.92313 0.00026 0.00031 -0.00012 0.00019 1.92332 R26 1.92582 0.00015 0.00015 0.00015 0.00029 1.92611 R27 1.85656 -0.00543 -0.00494 -0.00162 -0.00656 1.85000 A1 2.07258 0.00013 0.00113 0.00007 0.00118 2.07376 A2 2.10706 -0.00014 -0.00086 0.00014 -0.00075 2.10631 A3 2.10345 0.00001 -0.00025 -0.00009 -0.00037 2.10309 A4 2.10758 -0.00036 -0.00084 -0.00084 -0.00172 2.10586 A5 2.09537 -0.00001 -0.00020 -0.00051 -0.00071 2.09466 A6 2.08024 0.00037 0.00106 0.00136 0.00242 2.08265 A7 2.14081 -0.00010 0.00021 -0.00019 -0.00010 2.14070 A8 2.06862 -0.00043 -0.00317 0.00069 -0.00260 2.06602 A9 2.07334 0.00054 0.00292 0.00033 0.00312 2.07646 A10 2.11822 -0.00021 -0.00042 0.00031 -0.00022 2.11800 A11 2.10184 -0.00034 -0.00179 -0.00038 -0.00220 2.09964 A12 2.06311 0.00055 0.00232 0.00014 0.00244 2.06554 A13 1.93031 -0.00164 0.00137 -0.01175 -0.01027 1.92003 A14 1.87882 0.00057 -0.00073 0.00970 0.00931 1.88812 A15 1.91876 0.00067 0.00072 -0.00192 -0.00128 1.91748 A16 1.85301 0.00085 0.00303 0.00532 0.00852 1.86153 A17 2.00327 0.00030 -0.00132 0.00054 -0.00087 2.00240 A18 1.87372 -0.00069 -0.00355 -0.00043 -0.00403 1.86968 A19 2.05991 -0.00013 -0.00168 0.00109 -0.00064 2.05927 A20 2.12923 -0.00117 -0.00019 -0.00666 -0.00684 2.12239 A21 2.09399 0.00130 0.00187 0.00553 0.00740 2.10139 A22 2.06718 0.00067 0.00191 -0.00025 0.00149 2.06868 A23 2.09123 -0.00126 -0.00283 -0.00174 -0.00464 2.08658 A24 2.12442 0.00060 0.00085 0.00273 0.00350 2.12792 A25 1.91347 0.00193 0.00531 0.00733 0.01261 1.92608 A26 1.95022 -0.00132 -0.00097 -0.01239 -0.01341 1.93681 A27 1.89009 -0.00013 -0.00131 -0.00082 -0.00211 1.88797 A28 1.96259 -0.00047 -0.00288 -0.00022 -0.00301 1.95958 A29 1.87628 -0.00067 -0.00094 0.00322 0.00234 1.87862 A30 1.86780 0.00063 0.00049 0.00331 0.00383 1.87163 A31 2.11454 0.00220 0.00591 0.00444 0.01039 2.12494 A32 2.02687 -0.00102 -0.00313 -0.00088 -0.00396 2.02291 A33 2.14104 -0.00114 -0.00241 -0.00375 -0.00611 2.13493 A34 1.92523 0.00179 0.00629 -0.00140 0.00488 1.93011 A35 2.21918 -0.00058 -0.00420 -0.00042 -0.00464 2.21453 A36 2.13877 -0.00121 -0.00265 0.00173 -0.00094 2.13783 A37 2.09256 -0.00006 -0.00041 -0.00228 -0.00216 2.09040 A38 2.05337 0.00069 -0.00060 0.00962 0.00954 2.06291 A39 2.12299 -0.00060 0.00167 -0.00683 -0.00462 2.11837 A40 1.91975 0.00022 -0.00046 0.00396 0.00354 1.92330 A41 1.93124 -0.00061 -0.00172 -0.00382 -0.00550 1.92574 A42 1.87002 0.00011 0.00051 -0.00176 -0.00118 1.86884 A43 1.83705 0.00270 0.01604 0.00166 0.01770 1.85476 D1 -0.01007 0.00014 0.00561 0.00872 0.01436 0.00429 D2 3.13055 0.00030 0.00285 0.01619 0.01906 -3.13358 D3 3.11724 0.00027 0.00185 0.01815 0.02001 3.13725 D4 -0.02532 0.00043 -0.00091 0.02562 0.02470 -0.00062 D5 0.01128 -0.00034 -0.00397 -0.01282 -0.01678 -0.00550 D6 3.12126 0.00022 -0.00716 0.01815 0.01094 3.13220 D7 -3.11606 -0.00047 -0.00021 -0.02223 -0.02241 -3.13848 D8 -0.00608 0.00009 -0.00340 0.00874 0.00530 -0.00078 D9 -0.00034 0.00012 0.00227 0.00399 0.00630 0.00596 D10 3.13343 0.00028 -0.00495 0.01531 0.01030 -3.13945 D11 -3.14097 -0.00004 0.00501 -0.00342 0.00164 -3.13933 D12 -0.00719 0.00012 -0.00221 0.00790 0.00564 -0.00155 D13 -0.00203 0.00028 -0.00541 0.00413 -0.00132 -0.00335 D14 3.12849 0.00025 -0.00818 -0.00008 -0.00832 3.12018 D15 -3.11193 -0.00026 -0.00213 -0.02693 -0.02910 -3.14103 D16 0.01859 -0.00030 -0.00490 -0.03114 -0.03609 -0.01750 D17 0.00960 -0.00016 -0.01175 -0.01259 -0.02434 -0.01474 D18 3.12319 0.00022 -0.01669 0.01681 0.00006 3.12325 D19 -3.12434 -0.00032 -0.00455 -0.02367 -0.02824 3.13060 D20 -0.01075 0.00007 -0.00949 0.00574 -0.00384 -0.01460 D21 3.03679 0.00031 -0.00636 -0.01507 -0.02141 3.01538 D22 -1.05846 0.00019 -0.00679 -0.01884 -0.02570 -1.08416 D23 0.99446 0.00012 -0.00751 -0.02251 -0.03004 0.96442 D24 1.01954 -0.00014 -0.01072 -0.02069 -0.03134 0.98820 D25 -3.07571 -0.00027 -0.01114 -0.02446 -0.03563 -3.11134 D26 -1.02279 -0.00034 -0.01186 -0.02813 -0.03997 -1.06276 D27 -1.01623 -0.00001 -0.00653 -0.02463 -0.03111 -1.04733 D28 1.17171 -0.00013 -0.00696 -0.02840 -0.03540 1.13631 D29 -3.05856 -0.00020 -0.00767 -0.03207 -0.03973 -3.09829 D30 1.81194 0.00081 0.00041 0.06783 0.06833 1.88028 D31 -1.28937 -0.00007 -0.01527 0.07322 0.05817 -1.23120 D32 -2.43793 0.00112 0.00275 0.07631 0.07885 -2.35908 D33 0.74394 0.00025 -0.01293 0.08170 0.06868 0.81262 D34 -0.37111 0.00102 -0.00052 0.07972 0.07914 -0.29197 D35 2.81077 0.00014 -0.01620 0.08511 0.06897 2.87974 D36 -0.00834 -0.00003 0.01308 0.00850 0.02154 0.01320 D37 -3.12137 -0.00039 0.01819 -0.02142 -0.00333 -3.12470 D38 -3.13909 0.00002 0.01587 0.01270 0.02854 -3.11056 D39 0.03106 -0.00034 0.02098 -0.01722 0.00367 0.03473 D40 0.14469 -0.00076 0.01114 -0.04016 -0.02910 0.11559 D41 -3.03987 0.00018 0.02755 -0.04583 -0.01819 -3.05806 D42 -3.00818 -0.00080 0.00827 -0.04449 -0.03631 -3.04449 D43 0.09045 0.00014 0.02467 -0.05015 -0.02541 0.06504 D44 0.05719 0.00040 0.01012 0.01036 0.02054 0.07773 D45 3.02110 0.00052 0.02529 0.01280 0.03807 3.05917 D46 -3.11335 0.00080 0.00503 0.04070 0.04575 -3.06760 D47 -0.14944 0.00092 0.02020 0.04314 0.06329 -0.08615 D48 -2.97425 -0.00134 -0.00821 -0.00733 -0.01548 -2.98973 D49 0.17122 0.00059 0.00330 0.01741 0.02074 0.19196 D50 1.12813 -0.00074 -0.00872 0.00344 -0.00531 1.12282 D51 -2.00958 0.00119 0.00279 0.02818 0.03092 -1.97866 D52 -0.92326 -0.00083 -0.00724 -0.00251 -0.00975 -0.93301 D53 2.22221 0.00110 0.00427 0.02222 0.02648 2.24869 D54 -3.13084 -0.00073 -0.00626 -0.03722 -0.04349 3.10886 D55 -1.06808 -0.00084 -0.00680 -0.03927 -0.04613 -1.11421 D56 -0.97032 0.00045 -0.00223 -0.03717 -0.03933 -1.00966 D57 1.09243 0.00035 -0.00278 -0.03922 -0.04197 1.05046 D58 1.08609 -0.00022 -0.00449 -0.03129 -0.03577 1.05032 D59 -3.13434 -0.00033 -0.00504 -0.03333 -0.03841 3.11044 D60 -3.11612 0.00096 0.00522 0.01359 0.01884 -3.09728 D61 0.02180 -0.00086 -0.00568 -0.00981 -0.01551 0.00629 Item Value Threshold Converged? Maximum Force 0.005432 0.002500 NO RMS Force 0.001268 0.001667 YES Maximum Displacement 0.206157 0.010000 NO RMS Displacement 0.054808 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403956 0.000000 3 C 1.383838 2.399812 0.000000 4 C 2.420404 1.381680 2.775625 0.000000 5 C 4.409367 5.267375 3.027144 5.079790 0.000000 6 C 2.452903 2.822668 1.411868 2.452273 2.628231 7 C 2.834558 2.439670 2.441454 1.416467 3.937608 8 C 5.292842 6.119822 3.983905 5.896498 1.534207 9 C 3.802463 4.297838 2.520583 3.809384 1.533092 10 C 6.372654 7.369708 5.087910 7.295454 2.521094 11 N 4.193431 3.667936 3.701775 2.398725 4.433017 12 N 4.814497 5.594159 3.714730 5.479806 2.471945 13 O 7.407439 8.338549 6.171290 8.205988 3.720815 14 O 4.827540 5.069530 3.649755 4.281792 2.353385 15 O 6.564163 7.687699 5.307559 7.750181 2.845344 16 H 1.086531 2.169896 2.149817 3.405609 5.020272 17 H 2.164524 1.088592 3.388998 2.137163 6.329102 18 H 2.125949 3.377932 1.085102 3.860607 2.634404 19 H 3.409097 2.148059 3.864872 1.089254 6.044156 20 H 5.233871 6.055318 3.865860 5.791899 1.093884 21 H 3.961878 5.042011 2.653724 5.143149 1.091505 22 H 5.954146 6.596913 4.648007 6.151141 2.145898 23 H 4.759064 3.961345 4.496474 2.584957 5.440998 24 H 4.775961 4.479645 4.015238 3.310722 3.994153 25 H 5.709360 6.434796 4.684425 6.289305 3.361165 26 H 4.420371 5.377415 3.431116 5.518417 2.714642 27 H 8.086723 9.099288 6.864808 9.044382 4.404570 6 7 8 9 10 6 C 0.000000 7 C 1.436565 0.000000 8 C 3.576016 4.746670 0.000000 9 C 1.475383 2.526970 2.512736 0.000000 10 C 4.927688 6.196172 1.536812 3.872339 0.000000 11 N 2.444780 1.359427 5.093380 2.904699 6.594791 12 N 3.499927 4.537751 1.465417 2.962628 2.493310 13 O 5.939971 7.097027 2.387994 4.884881 1.365584 14 O 2.378978 2.871366 3.000089 1.237237 4.352115 15 O 5.348852 6.715100 2.461886 4.361701 1.210665 16 H 3.433560 3.921088 5.862529 4.669844 6.760986 17 H 3.911236 3.419414 7.159273 5.386359 8.378664 18 H 2.157545 3.426296 3.578321 2.728068 4.419203 19 H 3.434338 2.158242 6.811027 4.680747 8.255689 20 H 3.378946 4.587352 2.144224 2.123302 2.704998 21 H 2.797436 4.225726 2.164059 2.223015 2.757359 22 H 3.930581 4.879899 1.096318 2.685779 2.141180 23 H 3.353708 2.056156 6.075897 3.911181 7.586072 24 H 2.620681 2.045791 4.588744 2.516714 6.058528 25 H 4.444244 5.366006 2.052597 3.869106 2.691829 26 H 3.618449 4.764707 2.055360 3.360334 2.711992 27 H 6.741975 7.958965 3.226112 5.692717 1.890050 11 12 13 14 15 11 N 0.000000 12 N 5.027663 0.000000 13 O 7.374687 2.930710 0.000000 14 O 2.637407 3.608121 5.190688 0.000000 15 O 7.231121 3.429967 2.259770 4.959857 0.000000 16 H 5.279920 5.331938 7.800470 5.773371 6.823970 17 H 4.534530 6.552992 9.330511 6.137686 8.670160 18 H 4.591808 3.429129 5.569338 3.959391 4.472837 19 H 2.613802 6.373056 9.112022 4.948852 8.762554 20 H 4.911148 3.399310 3.921803 2.536043 2.790106 21 H 4.992868 2.765192 4.053051 3.279475 2.739063 22 H 4.927140 2.073998 2.579508 2.690430 3.167882 23 H 1.008850 5.945403 8.325990 3.570053 8.238689 24 H 1.015934 4.749194 6.799963 1.865179 6.726399 25 H 5.735989 1.017776 2.618676 4.335443 3.760266 26 H 5.490032 1.019256 3.283677 4.246448 3.372691 27 H 8.283457 3.789767 0.978976 6.037195 2.291593 16 17 18 19 20 16 H 0.000000 17 H 2.502952 0.000000 18 H 2.451000 4.278131 0.000000 19 H 4.307770 2.464449 4.949846 0.000000 20 H 5.837375 7.118447 3.459662 6.710679 0.000000 21 H 4.372559 6.041080 1.923536 6.186250 1.758157 22 H 6.645784 7.656671 4.428873 6.957606 2.455396 23 H 5.828570 4.649627 5.457251 2.359504 5.894360 24 H 5.848684 5.420470 4.737537 3.623250 4.328138 25 H 6.189820 7.353212 4.403355 7.119746 4.172105 26 H 4.752417 6.271526 2.956465 6.481259 3.699521 27 H 8.392264 10.076135 6.159651 9.980924 4.488222 21 22 23 24 25 21 H 0.000000 22 H 3.053599 0.000000 23 H 5.982851 5.862740 0.000000 24 H 4.731220 4.262803 1.765528 0.000000 25 H 3.695626 2.366584 6.603730 5.418883 0.000000 26 H 2.587175 2.934134 6.405105 5.346009 1.638291 27 H 4.597122 3.488304 9.247804 7.705190 3.478967 26 27 26 H 0.000000 27 H 3.976760 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568057 -2.119159 -0.129481 2 6 0 3.741838 -1.448748 0.249832 3 6 0 1.430233 -1.376110 -0.390718 4 6 0 3.760781 -0.072062 0.365654 5 6 0 -1.154739 0.113837 -0.902168 6 6 0 1.398709 0.031452 -0.285147 7 6 0 2.603181 0.704656 0.114556 8 6 0 -2.123370 0.297965 0.273265 9 6 0 0.179873 0.802926 -0.595023 10 6 0 -3.518339 -0.230941 -0.095670 11 7 0 2.657280 2.055161 0.260336 12 7 0 -1.596443 -0.326349 1.489828 13 8 0 -4.428038 0.101631 0.866963 14 8 0 0.161104 2.040014 -0.591011 15 8 0 -3.811626 -0.890986 -1.067283 16 1 0 2.553772 -3.201425 -0.224585 17 1 0 4.650139 -2.013436 0.452687 18 1 0 0.529506 -1.900909 -0.691921 19 1 0 4.675226 0.442282 0.658427 20 1 0 -1.576295 0.621529 -1.774590 21 1 0 -1.074479 -0.945132 -1.154212 22 1 0 -2.217554 1.371672 0.473751 23 1 0 3.535479 2.500523 0.479879 24 1 0 1.837833 2.598729 0.005069 25 1 0 -2.232905 -0.170681 2.268642 26 1 0 -1.517486 -1.334820 1.364788 27 1 0 -5.277965 -0.298179 0.590977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2766392 0.3046593 0.2730553 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 965.4451978402 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.473991997 A.U. after 12 cycles Convg = 0.8589D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004058343 RMS 0.000723237 Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 2.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00195 0.00430 0.00760 0.01351 0.01690 Eigenvalues --- 0.01713 0.01882 0.01931 0.01951 0.01982 Eigenvalues --- 0.02025 0.02032 0.02047 0.02110 0.02261 Eigenvalues --- 0.02829 0.03169 0.03970 0.04003 0.04209 Eigenvalues --- 0.04403 0.04699 0.05451 0.05653 0.06652 Eigenvalues --- 0.09114 0.12652 0.15626 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16013 0.16353 Eigenvalues --- 0.17066 0.17721 0.18786 0.21476 0.22005 Eigenvalues --- 0.22454 0.24095 0.24509 0.24771 0.25011 Eigenvalues --- 0.25223 0.26506 0.26807 0.27401 0.33585 Eigenvalues --- 0.34129 0.34350 0.34870 0.36273 0.36829 Eigenvalues --- 0.39495 0.39941 0.42552 0.43698 0.43836 Eigenvalues --- 0.43957 0.44005 0.44034 0.44071 0.44152 Eigenvalues --- 0.44537 0.44873 0.45684 0.59871 0.61103 Eigenvalues --- 0.63330 0.71165 0.83708 0.93358 0.98855 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.604 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.46980 -0.49104 0.09513 -0.06999 -0.00390 Cosine: 0.989 > 0.670 Length: 1.051 GDIIS step was calculated using 5 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11629089 RMS(Int)= 0.00247024 Iteration 2 RMS(Cart)= 0.00643393 RMS(Int)= 0.00003866 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00003739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65309 0.00001 0.00027 0.00019 0.00046 2.65355 R2 2.61508 0.00029 0.00007 0.00053 0.00061 2.61569 R3 2.05325 -0.00078 -0.00139 -0.00251 -0.00390 2.04934 R4 2.61100 0.00011 0.00048 0.00047 0.00094 2.61194 R5 2.05714 -0.00092 -0.00136 -0.00290 -0.00426 2.05288 R6 2.66804 0.00073 0.00015 0.00224 0.00239 2.67043 R7 2.05055 -0.00113 -0.00157 -0.00371 -0.00528 2.04527 R8 2.67673 -0.00034 0.00034 -0.00070 -0.00037 2.67637 R9 2.05839 -0.00090 -0.00127 -0.00281 -0.00408 2.05431 R10 2.89923 0.00039 -0.00097 -0.00043 -0.00141 2.89783 R11 2.89712 -0.00087 0.00015 -0.00215 -0.00200 2.89513 R12 2.06714 0.00025 0.00031 0.00087 0.00117 2.06831 R13 2.06264 -0.00024 0.00015 -0.00036 -0.00021 2.06244 R14 2.71471 -0.00094 0.00035 -0.00273 -0.00239 2.71233 R15 2.78807 -0.00142 -0.00461 -0.00745 -0.01206 2.77601 R16 2.56894 -0.00131 -0.00111 -0.00241 -0.00353 2.56542 R17 2.90415 -0.00271 -0.00154 -0.00972 -0.01125 2.89290 R18 2.76924 0.00097 0.00004 0.00312 0.00316 2.77239 R19 2.07174 -0.00028 -0.00073 -0.00094 -0.00167 2.07007 R20 2.33804 0.00107 0.00082 0.00271 0.00352 2.34156 R21 2.58058 -0.00406 0.00319 -0.00322 -0.00003 2.58055 R22 2.28782 -0.00030 0.00015 0.00072 0.00087 2.28870 R23 1.90645 -0.00108 -0.00127 -0.00260 -0.00386 1.90259 R24 1.91984 -0.00204 -0.00019 -0.00370 -0.00389 1.91594 R25 1.92332 0.00016 0.00002 0.00020 0.00022 1.92354 R26 1.92611 0.00016 0.00006 0.00052 0.00058 1.92669 R27 1.85000 -0.00288 -0.00110 -0.00561 -0.00671 1.84329 A1 2.07376 -0.00005 0.00041 0.00050 0.00089 2.07465 A2 2.10631 -0.00001 -0.00031 -0.00035 -0.00069 2.10561 A3 2.10309 0.00006 -0.00007 -0.00006 -0.00017 2.10292 A4 2.10586 0.00004 -0.00056 -0.00019 -0.00076 2.10510 A5 2.09466 0.00003 -0.00029 -0.00002 -0.00032 2.09434 A6 2.08265 -0.00007 0.00086 0.00020 0.00105 2.08371 A7 2.14070 -0.00014 0.00024 -0.00031 -0.00012 2.14058 A8 2.06602 -0.00015 -0.00085 -0.00217 -0.00310 2.06292 A9 2.07646 0.00029 0.00078 0.00249 0.00319 2.07965 A10 2.11800 -0.00025 0.00009 -0.00130 -0.00126 2.11674 A11 2.09964 -0.00002 -0.00042 -0.00058 -0.00102 2.09862 A12 2.06554 0.00027 0.00038 0.00191 0.00227 2.06781 A13 1.92003 -0.00054 -0.00648 -0.00665 -0.01312 1.90691 A14 1.88812 0.00012 0.00391 0.00364 0.00752 1.89565 A15 1.91748 0.00025 -0.00006 0.00081 0.00076 1.91824 A16 1.86153 0.00021 0.00265 0.00214 0.00479 1.86632 A17 2.00240 0.00031 0.00154 0.00539 0.00691 2.00931 A18 1.86968 -0.00035 -0.00098 -0.00518 -0.00618 1.86351 A19 2.05927 -0.00027 -0.00051 -0.00157 -0.00208 2.05719 A20 2.12239 0.00161 -0.00194 0.00677 0.00483 2.12721 A21 2.10139 -0.00134 0.00241 -0.00509 -0.00269 2.09870 A22 2.06868 0.00067 0.00035 0.00307 0.00337 2.07205 A23 2.08658 0.00019 -0.00144 0.00073 -0.00074 2.08584 A24 2.12792 -0.00087 0.00122 -0.00381 -0.00262 2.12530 A25 1.92608 0.00035 0.00433 0.00603 0.01031 1.93639 A26 1.93681 0.00012 -0.00580 -0.00637 -0.01216 1.92465 A27 1.88797 -0.00001 -0.00056 0.00044 -0.00017 1.88781 A28 1.95958 -0.00042 -0.00045 -0.00538 -0.00580 1.95378 A29 1.87862 -0.00003 0.00026 0.00479 0.00501 1.88363 A30 1.87163 0.00000 0.00236 0.00089 0.00324 1.87487 A31 2.12494 0.00129 0.00478 0.01062 0.01521 2.14015 A32 2.02291 -0.00105 -0.00315 -0.00683 -0.01017 2.01274 A33 2.13493 -0.00022 -0.00134 -0.00314 -0.00466 2.13027 A34 1.93011 0.00056 -0.00012 0.00253 0.00237 1.93248 A35 2.21453 0.00002 -0.00085 -0.00147 -0.00236 2.21217 A36 2.13783 -0.00059 0.00009 -0.00021 -0.00016 2.13766 A37 2.09040 0.00074 -0.00114 0.00394 0.00280 2.09320 A38 2.06291 -0.00086 0.00188 -0.00352 -0.00165 2.06126 A39 2.11837 0.00006 -0.00005 -0.00121 -0.00126 2.11711 A40 1.92330 -0.00028 0.00227 -0.00091 0.00136 1.92465 A41 1.92574 -0.00002 -0.00161 -0.00287 -0.00449 1.92124 A42 1.86884 0.00004 -0.00040 -0.00249 -0.00291 1.86593 A43 1.85476 -0.00051 0.00504 -0.00157 0.00347 1.85823 D1 0.00429 -0.00018 0.00655 -0.00479 0.00176 0.00606 D2 -3.13358 -0.00012 0.00834 -0.00198 0.00636 -3.12722 D3 3.13725 -0.00002 0.00795 0.00644 0.01438 -3.13155 D4 -0.00062 0.00005 0.00974 0.00926 0.01898 0.01836 D5 -0.00550 0.00014 -0.00801 0.00798 -0.00002 -0.00552 D6 3.13220 0.00014 0.00353 0.00993 0.01341 -3.13757 D7 -3.13848 -0.00002 -0.00940 -0.00323 -0.01262 3.13209 D8 -0.00078 -0.00002 0.00213 -0.00128 0.00082 0.00004 D9 0.00596 -0.00012 0.00317 -0.00692 -0.00373 0.00222 D10 -3.13945 0.00007 0.00350 0.00375 0.00723 -3.13223 D11 -3.13933 -0.00018 0.00140 -0.00971 -0.00830 3.13555 D12 -0.00155 0.00001 0.00173 0.00095 0.00266 0.00110 D13 -0.00335 0.00019 -0.00023 0.00045 0.00021 -0.00314 D14 3.12018 0.00033 -0.00375 0.00757 0.00382 3.12399 D15 -3.14103 0.00019 -0.01179 -0.00150 -0.01334 3.12882 D16 -0.01750 0.00033 -0.01531 0.00562 -0.00973 -0.02723 D17 -0.01474 0.00044 -0.01138 0.01519 0.00382 -0.01092 D18 3.12325 0.00029 -0.00236 0.01265 0.01028 3.13353 D19 3.13060 0.00025 -0.01166 0.00474 -0.00695 3.12365 D20 -0.01460 0.00010 -0.00265 0.00219 -0.00049 -0.01509 D21 3.01538 0.00001 -0.01804 -0.04641 -0.06445 2.95093 D22 -1.08416 -0.00020 -0.01966 -0.05357 -0.07327 -1.15743 D23 0.96442 -0.00015 -0.02044 -0.05584 -0.07630 0.88812 D24 0.98820 -0.00002 -0.01985 -0.04740 -0.06722 0.92097 D25 -3.11134 -0.00022 -0.02147 -0.05456 -0.07604 3.09580 D26 -1.06276 -0.00017 -0.02226 -0.05683 -0.07907 -1.14183 D27 -1.04733 0.00019 -0.02085 -0.04371 -0.06453 -1.11187 D28 1.13631 -0.00001 -0.02247 -0.05088 -0.07335 1.06296 D29 -3.09829 0.00004 -0.02325 -0.05315 -0.07638 3.10851 D30 1.88028 0.00085 0.04839 0.09972 0.14805 2.02833 D31 -1.23120 0.00022 0.03491 0.07564 0.11055 -1.12065 D32 -2.35908 0.00083 0.05102 0.10176 0.15276 -2.20632 D33 0.81262 0.00019 0.03755 0.07768 0.11526 0.92788 D34 -0.29197 0.00072 0.05251 0.09993 0.15245 -0.13952 D35 2.87974 0.00009 0.03903 0.07586 0.11494 2.99469 D36 0.01320 -0.00047 0.00978 -0.01180 -0.00203 0.01116 D37 -3.12470 -0.00031 0.00059 -0.00920 -0.00865 -3.13335 D38 -3.11056 -0.00064 0.01330 -0.01895 -0.00566 -3.11622 D39 0.03473 -0.00048 0.00411 -0.01636 -0.01227 0.02245 D40 0.11559 -0.00105 -0.03128 -0.07419 -0.10551 0.01008 D41 -3.05806 -0.00038 -0.01701 -0.04860 -0.06557 -3.12363 D42 -3.04449 -0.00089 -0.03491 -0.06687 -0.10181 3.13688 D43 0.06504 -0.00023 -0.02064 -0.04128 -0.06188 0.00316 D44 0.07773 0.00008 0.00874 0.01560 0.02435 0.10208 D45 3.05917 -0.00033 0.01333 0.01011 0.02345 3.08262 D46 -3.06760 -0.00008 0.01806 0.01298 0.03102 -3.03657 D47 -0.08615 -0.00048 0.02265 0.00749 0.03012 -0.05602 D48 -2.98973 -0.00011 -0.01102 0.02148 0.01043 -2.97931 D49 0.19196 0.00020 0.01690 -0.00225 0.01461 0.20658 D50 1.12282 -0.00021 -0.00638 0.02919 0.02282 1.14564 D51 -1.97866 0.00009 0.02154 0.00546 0.02700 -1.95166 D52 -0.93301 0.00005 -0.00915 0.02817 0.01904 -0.91397 D53 2.24869 0.00035 0.01877 0.00445 0.02323 2.27192 D54 3.10886 -0.00011 -0.01862 -0.03650 -0.05516 3.05369 D55 -1.11421 -0.00025 -0.01873 -0.04189 -0.06066 -1.17487 D56 -1.00966 0.00012 -0.01766 -0.03738 -0.05501 -1.06467 D57 1.05046 -0.00002 -0.01777 -0.04277 -0.06051 0.98996 D58 1.05032 -0.00016 -0.01615 -0.03403 -0.05017 1.00015 D59 3.11044 -0.00030 -0.01626 -0.03942 -0.05567 3.05477 D60 -3.09728 0.00015 0.01441 -0.01010 0.00433 -3.09295 D61 0.00629 -0.00012 -0.01205 0.01235 0.00029 0.00657 Item Value Threshold Converged? Maximum Force 0.004058 0.002500 NO RMS Force 0.000723 0.001667 YES Maximum Displacement 0.410366 0.010000 NO RMS Displacement 0.117615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404200 0.000000 3 C 1.384161 2.400930 0.000000 4 C 2.420525 1.382178 2.776446 0.000000 5 C 4.425834 5.280096 3.042610 5.086114 0.000000 6 C 2.454219 2.824718 1.413133 2.453469 2.632791 7 C 2.832624 2.439066 2.439922 1.416273 3.938259 8 C 5.405206 6.234919 4.073030 5.992895 1.533464 9 C 3.799967 4.293571 2.519455 3.802648 1.532036 10 C 6.524426 7.510475 5.207420 7.397716 2.524581 11 N 4.189709 3.665653 3.698092 2.396434 4.424484 12 N 5.008787 5.823481 3.860253 5.703059 2.462311 13 O 7.593307 8.518715 6.308851 8.339577 3.722598 14 O 4.823627 5.060776 3.649218 4.267866 2.346560 15 O 6.706621 7.811052 5.423386 7.833013 2.851822 16 H 1.084466 2.167982 2.148288 3.403681 5.038662 17 H 2.162686 1.086337 3.387685 2.136393 6.340216 18 H 2.122020 3.375035 1.082308 3.858586 2.659131 19 H 3.406915 2.146094 3.863493 1.087093 6.046611 20 H 5.184104 5.995140 3.827835 5.730373 1.094505 21 H 3.977340 5.054642 2.667927 5.150952 1.091395 22 H 6.007541 6.647458 4.683668 6.182117 2.144478 23 H 4.756415 3.961239 4.492427 2.584913 5.427219 24 H 4.769063 4.474993 4.007796 3.306758 3.974901 25 H 5.918253 6.674165 4.830277 6.506630 3.353388 26 H 4.744430 5.736808 3.692559 5.859779 2.727462 27 H 8.285066 9.287027 7.011071 9.178294 4.407096 6 7 8 9 10 6 C 0.000000 7 C 1.435303 0.000000 8 C 3.635420 4.815007 0.000000 9 C 1.468999 2.518372 2.499670 0.000000 10 C 4.989683 6.257076 1.530856 3.857982 0.000000 11 N 2.440272 1.357559 5.134153 2.892462 6.610988 12 N 3.634206 4.719394 1.467087 2.979007 2.484835 13 O 6.011549 7.175569 2.384899 4.860164 1.365569 14 O 2.371810 2.855945 2.921071 1.239102 4.262102 15 O 5.404618 6.761177 2.455383 4.359396 1.211126 16 H 3.432950 3.917053 5.977932 4.667097 6.934310 17 H 3.911003 3.417336 7.282426 5.379782 8.533991 18 H 2.158368 3.423555 3.654755 2.733176 4.546635 19 H 3.433610 2.157729 6.906362 4.671864 8.351597 20 H 3.339032 4.534084 2.149611 2.126453 2.688993 21 H 2.802707 4.228160 2.163877 2.226694 2.794868 22 H 3.935449 4.887519 1.095436 2.634636 2.139083 23 H 3.348055 2.054407 6.122430 3.895437 7.604381 24 H 2.611921 2.041463 4.584596 2.501227 6.022133 25 H 4.555495 5.524777 2.055088 3.854655 2.708215 26 H 3.848471 5.045937 2.053998 3.439944 2.673800 27 H 6.814087 8.033941 3.220169 5.670097 1.889828 11 12 13 14 15 11 N 0.000000 12 N 5.187617 0.000000 13 O 7.400676 2.935080 0.000000 14 O 2.612579 3.560871 5.066826 0.000000 15 O 7.232627 3.411170 2.260053 4.900917 0.000000 16 H 5.274082 5.509390 8.012792 5.770154 6.994428 17 H 4.531396 6.796728 9.534384 6.126332 8.805614 18 H 4.587603 3.504408 5.704609 3.967311 4.612272 19 H 2.613125 6.608472 9.242846 4.931309 8.835032 20 H 4.859336 3.396972 3.913608 2.571513 2.757621 21 H 4.988091 2.719956 4.083857 3.286064 2.795300 22 H 4.909704 2.077186 2.572936 2.556128 3.170895 23 H 1.006806 6.129445 8.360346 3.541110 8.235715 24 H 1.013873 4.843456 6.757772 1.837249 6.685309 25 H 5.863387 1.017892 2.648935 4.232871 3.772327 26 H 5.733012 1.019561 3.249434 4.260634 3.320780 27 H 8.300380 3.785487 0.975426 5.917377 2.294086 16 17 18 19 20 16 H 0.000000 17 H 2.500128 0.000000 18 H 2.445838 4.272539 0.000000 19 H 4.303708 2.462788 4.945638 0.000000 20 H 5.792109 7.051206 3.448293 6.642593 0.000000 21 H 4.390097 6.051899 1.949168 6.190587 1.754549 22 H 6.705960 7.714241 4.464234 6.986370 2.491702 23 H 5.824130 4.649944 5.451753 2.363421 5.826816 24 H 5.839699 5.414904 4.730512 3.621341 4.286718 25 H 6.396723 7.617908 4.492431 7.351347 4.176245 26 H 5.056443 6.648468 3.126985 6.833148 3.690521 27 H 8.625281 10.290514 6.310494 10.109915 4.473026 21 22 23 24 25 21 H 0.000000 22 H 3.052616 0.000000 23 H 5.973997 5.849045 0.000000 24 H 4.718710 4.204415 1.761323 0.000000 25 H 3.671974 2.353498 6.761406 5.468325 0.000000 26 H 2.562624 2.933437 6.676723 5.509418 1.636867 27 H 4.637552 3.481897 9.270490 7.653518 3.504698 26 27 26 H 0.000000 27 H 3.928587 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.694448 -2.088363 -0.053214 2 6 0 3.858695 -1.356200 0.230057 3 6 0 1.513543 -1.403600 -0.282272 4 6 0 3.825638 0.024426 0.286595 5 6 0 -1.134757 -0.011970 -0.836664 6 6 0 1.428644 0.006237 -0.236470 7 6 0 2.624265 0.740928 0.064882 8 6 0 -2.162528 0.261714 0.268006 9 6 0 0.171049 0.716850 -0.503759 10 6 0 -3.555258 -0.217514 -0.149325 11 7 0 2.630840 2.096478 0.138419 12 7 0 -1.727862 -0.348616 1.529317 13 8 0 -4.499547 0.208331 0.740480 14 8 0 0.097229 1.953574 -0.482837 15 8 0 -3.825940 -0.918310 -1.099295 16 1 0 2.717857 -3.172000 -0.088540 17 1 0 4.798345 -1.874324 0.399566 18 1 0 0.621999 -1.978856 -0.495860 19 1 0 4.732406 0.585620 0.497796 20 1 0 -1.507368 0.413562 -1.773694 21 1 0 -1.037676 -1.087331 -0.995778 22 1 0 -2.212288 1.344331 0.427518 23 1 0 3.500451 2.588681 0.261592 24 1 0 1.771615 2.590511 -0.075131 25 1 0 -2.366552 -0.097658 2.281115 26 1 0 -1.746650 -1.365000 1.451118 27 1 0 -5.349351 -0.166372 0.442340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3277674 0.2964465 0.2661782 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 963.2829998429 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.474478085 A.U. after 13 cycles Convg = 0.5771D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004036232 RMS 0.000827803 Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 4.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00178 0.00326 0.00757 0.01351 0.01681 Eigenvalues --- 0.01726 0.01880 0.01930 0.01951 0.01982 Eigenvalues --- 0.02025 0.02037 0.02056 0.02099 0.02274 Eigenvalues --- 0.02830 0.03080 0.03973 0.04017 0.04240 Eigenvalues --- 0.04456 0.04740 0.05430 0.05627 0.06624 Eigenvalues --- 0.09033 0.12583 0.15695 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16044 0.16290 Eigenvalues --- 0.16986 0.17677 0.18930 0.21832 0.22024 Eigenvalues --- 0.22506 0.24257 0.24533 0.24987 0.25117 Eigenvalues --- 0.25391 0.26511 0.27184 0.31491 0.34102 Eigenvalues --- 0.34230 0.34395 0.34930 0.36658 0.36943 Eigenvalues --- 0.39817 0.41278 0.43042 0.43699 0.43843 Eigenvalues --- 0.43955 0.44007 0.44040 0.44097 0.44273 Eigenvalues --- 0.44775 0.45130 0.46936 0.59482 0.61122 Eigenvalues --- 0.63389 0.70558 0.84600 0.93148 0.98785 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.70705 0.51001 -0.13821 0.11023 -0.11461 DIIS coeff's: -0.14615 0.01517 0.05651 Cosine: 0.742 > 0.490 Length: 0.954 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05340988 RMS(Int)= 0.00054851 Iteration 2 RMS(Cart)= 0.00127848 RMS(Int)= 0.00004427 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00004427 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65355 0.00004 0.00091 -0.00038 0.00054 2.65409 R2 2.61569 -0.00061 -0.00066 -0.00075 -0.00140 2.61428 R3 2.04934 0.00063 -0.00108 0.00126 0.00019 2.04953 R4 2.61194 -0.00060 -0.00087 -0.00047 -0.00134 2.61060 R5 2.05288 0.00061 -0.00076 0.00094 0.00018 2.05306 R6 2.67043 0.00009 0.00107 0.00065 0.00172 2.67215 R7 2.04527 0.00100 -0.00127 0.00145 0.00018 2.04544 R8 2.67637 0.00016 0.00133 -0.00032 0.00101 2.67738 R9 2.05431 0.00049 -0.00068 0.00073 0.00005 2.05436 R10 2.89783 0.00037 0.00067 0.00005 0.00072 2.89854 R11 2.89513 -0.00013 0.00214 -0.00150 0.00065 2.89578 R12 2.06831 0.00018 0.00010 0.00066 0.00076 2.06908 R13 2.06244 0.00009 -0.00173 0.00105 -0.00068 2.06176 R14 2.71233 0.00201 0.00374 0.00080 0.00453 2.71686 R15 2.77601 0.00138 -0.00030 -0.00085 -0.00116 2.77485 R16 2.56542 0.00028 -0.00331 0.00180 -0.00151 2.56391 R17 2.89290 -0.00081 0.00529 -0.00791 -0.00262 2.89028 R18 2.77239 0.00123 -0.00463 0.00628 0.00165 2.77404 R19 2.07007 -0.00023 -0.00072 -0.00048 -0.00121 2.06887 R20 2.34156 0.00070 -0.00167 0.00342 0.00175 2.34332 R21 2.58055 -0.00404 0.00457 -0.00385 0.00072 2.58127 R22 2.28870 -0.00032 -0.00371 0.00290 -0.00081 2.28789 R23 1.90259 0.00093 -0.00150 0.00217 0.00067 1.90326 R24 1.91594 -0.00001 0.00020 0.00016 0.00036 1.91630 R25 1.92354 0.00012 -0.00009 0.00025 0.00016 1.92370 R26 1.92669 0.00011 -0.00024 0.00051 0.00027 1.92696 R27 1.84329 0.00024 0.00031 -0.00045 -0.00014 1.84315 A1 2.07465 -0.00004 0.00028 -0.00030 -0.00003 2.07462 A2 2.10561 0.00007 -0.00045 0.00043 -0.00000 2.10561 A3 2.10292 -0.00003 0.00018 -0.00015 0.00004 2.10295 A4 2.10510 0.00034 0.00006 0.00047 0.00050 2.10560 A5 2.09434 -0.00004 -0.00007 0.00016 0.00009 2.09444 A6 2.08371 -0.00030 0.00003 -0.00060 -0.00056 2.08314 A7 2.14058 0.00028 0.00089 0.00047 0.00131 2.14189 A8 2.06292 0.00036 -0.00008 0.00040 0.00032 2.06323 A9 2.07965 -0.00064 -0.00076 -0.00082 -0.00159 2.07806 A10 2.11674 0.00027 0.00051 0.00012 0.00057 2.11731 A11 2.09862 -0.00004 0.00093 -0.00097 -0.00005 2.09857 A12 2.06781 -0.00022 -0.00135 0.00085 -0.00050 2.06731 A13 1.90691 0.00214 -0.00433 0.00545 0.00114 1.90805 A14 1.89565 -0.00039 -0.00091 0.00265 0.00169 1.89734 A15 1.91824 -0.00050 0.00127 -0.00114 0.00020 1.91844 A16 1.86632 -0.00065 -0.00256 0.00101 -0.00160 1.86473 A17 2.00931 -0.00098 0.00332 -0.00320 0.00012 2.00943 A18 1.86351 0.00033 0.00314 -0.00464 -0.00156 1.86195 A19 2.05719 -0.00022 -0.00128 -0.00052 -0.00185 2.05533 A20 2.12721 -0.00281 0.00097 -0.00606 -0.00509 2.12213 A21 2.09870 0.00304 0.00028 0.00670 0.00699 2.10569 A22 2.07205 -0.00063 -0.00036 -0.00011 -0.00054 2.07150 A23 2.08584 -0.00126 -0.00109 -0.00289 -0.00398 2.08186 A24 2.12530 0.00190 0.00144 0.00303 0.00447 2.12977 A25 1.93639 -0.00032 -0.00143 0.00400 0.00254 1.93892 A26 1.92465 0.00048 -0.00039 -0.00167 -0.00212 1.92253 A27 1.88781 0.00006 0.00010 0.00028 0.00045 1.88826 A28 1.95378 -0.00001 0.00101 -0.00275 -0.00176 1.95202 A29 1.88363 0.00010 -0.00224 0.00328 0.00107 1.88469 A30 1.87487 -0.00032 0.00299 -0.00317 -0.00013 1.87475 A31 2.14015 -0.00379 0.00186 -0.00623 -0.00445 2.13570 A32 2.01274 0.00064 -0.00422 0.00024 -0.00405 2.00870 A33 2.13027 0.00315 0.00250 0.00592 0.00834 2.13861 A34 1.93248 0.00042 -0.00119 0.00227 0.00111 1.93359 A35 2.21217 0.00037 0.00353 -0.00267 0.00089 2.21306 A36 2.13766 -0.00079 -0.00301 0.00074 -0.00224 2.13543 A37 2.09320 0.00011 -0.00238 0.00309 0.00083 2.09403 A38 2.06126 -0.00046 -0.00526 -0.00025 -0.00539 2.05587 A39 2.11711 0.00037 0.00670 -0.00185 0.00497 2.12208 A40 1.92465 -0.00056 0.00210 -0.00352 -0.00141 1.92324 A41 1.92124 0.00039 0.00144 -0.00092 0.00054 1.92178 A42 1.86593 0.00004 0.00142 -0.00221 -0.00076 1.86517 A43 1.85823 -0.00104 0.00082 -0.00296 -0.00214 1.85608 D1 0.00606 -0.00005 0.00532 -0.00359 0.00176 0.00782 D2 -3.12722 -0.00025 0.00248 -0.00839 -0.00590 -3.13312 D3 -3.13155 -0.00011 -0.00215 0.00185 -0.00029 -3.13184 D4 0.01836 -0.00031 -0.00499 -0.00296 -0.00795 0.01041 D5 -0.00552 0.00015 -0.00637 0.00944 0.00308 -0.00245 D6 -3.13757 -0.00009 -0.00756 0.00322 -0.00438 3.14124 D7 3.13209 0.00021 0.00109 0.00402 0.00513 3.13721 D8 0.00004 -0.00002 -0.00010 -0.00220 -0.00232 -0.00229 D9 0.00222 -0.00010 0.00435 -0.00731 -0.00291 -0.00069 D10 -3.13223 -0.00030 -0.00558 -0.00712 -0.01274 3.13822 D11 3.13555 0.00010 0.00718 -0.00253 0.00470 3.14026 D12 0.00110 -0.00010 -0.00275 -0.00234 -0.00513 -0.00402 D13 -0.00314 -0.00009 -0.00220 -0.00428 -0.00650 -0.00964 D14 3.12399 0.00007 -0.00586 0.00444 -0.00150 3.12249 D15 3.12882 0.00015 -0.00098 0.00201 0.00102 3.12984 D16 -0.02723 0.00031 -0.00464 0.01072 0.00602 -0.02121 D17 -0.01092 0.00016 -0.01296 0.01232 -0.00065 -0.01157 D18 3.13353 -0.00021 -0.01653 0.00170 -0.01484 3.11869 D19 3.12365 0.00036 -0.00306 0.01212 0.00901 3.13266 D20 -0.01509 -0.00001 -0.00663 0.00151 -0.00517 -0.02026 D21 2.95093 0.00009 -0.01323 -0.00263 -0.01586 2.93507 D22 -1.15743 0.00019 -0.01332 -0.00451 -0.01784 -1.17526 D23 0.88812 0.00011 -0.00980 -0.00909 -0.01890 0.86922 D24 0.92097 -0.00008 -0.00723 -0.00830 -0.01552 0.90545 D25 3.09580 0.00002 -0.00732 -0.01018 -0.01750 3.07830 D26 -1.14183 -0.00006 -0.00381 -0.01477 -0.01857 -1.16040 D27 -1.11187 0.00002 -0.01112 -0.00361 -0.01473 -1.12660 D28 1.06296 0.00012 -0.01122 -0.00549 -0.01671 1.04625 D29 3.10851 0.00004 -0.00770 -0.01008 -0.01778 3.09073 D30 2.02833 0.00034 0.02074 0.05725 0.07786 2.10619 D31 -1.12065 0.00032 0.01854 0.04685 0.06543 -1.05522 D32 -2.20632 0.00064 0.01587 0.06380 0.07958 -2.12674 D33 0.92788 0.00062 0.01366 0.05340 0.06715 0.99503 D34 -0.13952 0.00001 0.01987 0.05675 0.07659 -0.06293 D35 2.99469 -0.00000 0.01767 0.04635 0.06415 3.05884 D36 0.01116 -0.00006 0.01170 -0.00652 0.00515 0.01632 D37 -3.13335 0.00031 0.01542 0.00434 0.01973 -3.11362 D38 -3.11622 -0.00017 0.01535 -0.01498 0.00031 -3.11591 D39 0.02245 0.00020 0.01907 -0.00412 0.01488 0.03734 D40 0.01008 -0.00019 -0.02578 -0.02666 -0.05255 -0.04246 D41 -3.12363 -0.00016 -0.02372 -0.01553 -0.03913 3.12042 D42 3.13688 -0.00005 -0.02956 -0.01780 -0.04748 3.08940 D43 0.00316 -0.00002 -0.02750 -0.00668 -0.03406 -0.03090 D44 0.10208 -0.00002 -0.00178 0.01236 0.01062 0.11269 D45 3.08262 0.00011 -0.00514 0.01904 0.01392 3.09654 D46 -3.03657 -0.00040 -0.00545 0.00142 -0.00405 -3.04062 D47 -0.05602 -0.00026 -0.00881 0.00809 -0.00075 -0.05677 D48 -2.97931 0.00005 -0.00422 0.01036 0.00618 -2.97313 D49 0.20658 0.00032 0.01015 0.00174 0.01193 0.21851 D50 1.14564 -0.00032 -0.00319 0.01157 0.00834 1.15398 D51 -1.95166 -0.00006 0.01117 0.00295 0.01409 -1.93757 D52 -0.91397 0.00000 -0.00613 0.01499 0.00884 -0.90512 D53 2.27192 0.00027 0.00823 0.00637 0.01460 2.28652 D54 3.05369 0.00010 0.00749 -0.02371 -0.01623 3.03746 D55 -1.17487 0.00004 0.01146 -0.02912 -0.01769 -1.19256 D56 -1.06467 0.00003 0.00594 -0.02172 -0.01576 -1.08043 D57 0.98996 -0.00003 0.00991 -0.02713 -0.01722 0.97273 D58 1.00015 -0.00005 0.00571 -0.02128 -0.01555 0.98460 D59 3.05477 -0.00010 0.00968 -0.02669 -0.01701 3.03777 D60 -3.09295 0.00010 0.00773 -0.00396 0.00375 -3.08920 D61 0.00657 -0.00011 -0.00577 0.00413 -0.00162 0.00496 Item Value Threshold Converged? Maximum Force 0.004036 0.002500 NO RMS Force 0.000828 0.001667 YES Maximum Displacement 0.191916 0.010000 NO RMS Displacement 0.053441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404484 0.000000 3 C 1.383419 2.400517 0.000000 4 C 2.420501 1.381468 2.776576 0.000000 5 C 4.412944 5.271487 3.031225 5.083955 0.000000 6 C 2.455248 2.826126 1.414043 2.455601 2.629352 7 C 2.833627 2.439307 2.441393 1.416807 3.941141 8 C 5.445920 6.285335 4.104275 6.045245 1.533843 9 C 3.797519 4.294353 2.516140 3.807331 1.532378 10 C 6.558346 7.550858 5.233458 7.438029 2.525951 11 N 4.189603 3.662914 3.700724 2.393431 4.440174 12 N 5.105032 5.937131 3.933906 5.814933 2.461518 13 O 7.653441 8.589105 6.352152 8.406286 3.723924 14 O 4.829705 5.073609 3.651432 4.286644 2.344646 15 O 6.714698 7.822344 5.431982 7.847662 2.855951 16 H 1.084565 2.168320 2.147725 3.403577 5.022752 17 H 2.163079 1.086433 3.387348 2.135489 6.330725 18 H 2.121631 3.374935 1.082401 3.858823 2.642327 19 H 3.406891 2.145446 3.863694 1.087118 6.046668 20 H 5.132627 5.945171 3.785792 5.691331 1.094909 21 H 3.952754 5.033867 2.647676 5.137675 1.091035 22 H 6.040495 6.691567 4.705629 6.229306 2.144679 23 H 4.755542 3.957442 4.494619 2.581363 5.442035 24 H 4.767636 4.471477 4.008612 3.303048 3.993194 25 H 6.027537 6.803156 4.908251 6.629283 3.351861 26 H 4.869660 5.875480 3.794135 5.991359 2.735033 27 H 8.337207 9.348133 7.048213 9.235911 4.407224 6 7 8 9 10 6 C 0.000000 7 C 1.437701 0.000000 8 C 3.667609 4.860660 0.000000 9 C 1.468387 2.524956 2.501271 0.000000 10 C 5.013161 6.291029 1.529470 3.857672 0.000000 11 N 2.444720 1.356760 5.179246 2.908263 6.646027 12 N 3.704545 4.812545 1.467960 2.989983 2.482917 13 O 6.047312 7.227336 2.384943 4.858780 1.365950 14 O 2.377454 2.874723 2.887286 1.240029 4.231325 15 O 5.415424 6.777305 2.454273 4.362438 1.210697 16 H 3.433950 3.918166 6.015753 4.663334 6.967777 17 H 3.912531 3.417428 7.335114 5.380715 8.577057 18 H 2.158278 3.424969 3.671032 2.726211 4.563552 19 H 3.435840 2.157912 6.960662 4.678261 8.393652 20 H 3.309843 4.508144 2.151495 2.125838 2.686295 21 H 2.794135 4.222797 2.164086 2.226804 2.803949 22 H 3.958460 4.927151 1.094797 2.628392 2.138199 23 H 3.352603 2.054453 6.170506 3.911398 7.641375 24 H 2.612601 2.037687 4.613715 2.515860 6.044627 25 H 4.623220 5.620030 2.054963 3.856876 2.712053 26 H 3.938434 5.155459 2.055243 3.466918 2.665000 27 H 6.844143 8.078349 3.218705 5.667813 1.888657 11 12 13 14 15 11 N 0.000000 12 N 5.266056 0.000000 13 O 7.447191 2.938390 0.000000 14 O 2.644970 3.525766 5.021953 0.000000 15 O 7.256698 3.404208 2.258641 4.888010 0.000000 16 H 5.274023 5.601222 8.075071 5.773782 7.000103 17 H 4.527566 6.915649 9.611498 6.140205 8.816464 18 H 4.591123 3.549140 5.734805 3.962084 4.616835 19 H 2.608296 6.722303 9.312663 4.953809 8.850863 20 H 4.859007 3.397521 3.911855 2.592372 2.756040 21 H 4.995550 2.711037 4.092616 3.287259 2.808855 22 H 4.951167 2.077375 2.570171 2.507131 3.173511 23 H 1.007161 6.215546 8.411951 3.576114 8.258928 24 H 1.014065 4.889310 6.781696 1.869854 6.706833 25 H 5.939454 1.017978 2.658504 4.179027 3.772468 26 H 5.823648 1.019703 3.242985 4.245066 3.304964 27 H 8.341570 3.785212 0.975351 5.876482 2.289946 16 17 18 19 20 16 H 0.000000 17 H 2.500558 0.000000 18 H 2.445527 4.272541 0.000000 19 H 4.303479 2.461560 4.945934 0.000000 20 H 5.736597 6.998039 3.407378 6.607028 0.000000 21 H 4.361935 6.029434 1.923594 6.179125 1.753569 22 H 6.736609 7.761402 4.471924 7.036901 2.501056 23 H 5.822990 4.644504 5.454830 2.357285 5.823267 24 H 5.838594 5.410863 4.732356 3.616888 4.302927 25 H 6.506515 7.756995 4.542796 7.477790 4.177191 26 H 5.178715 6.792773 3.201167 6.965126 3.692272 27 H 8.679937 10.357984 6.336616 10.170556 4.468764 21 22 23 24 25 21 H 0.000000 22 H 3.052101 0.000000 23 H 5.979815 5.894810 0.000000 24 H 4.731264 4.228536 1.764256 0.000000 25 H 3.667769 2.347238 6.848241 5.504237 0.000000 26 H 2.563321 2.933274 6.774916 5.567577 1.636588 27 H 4.646197 3.480136 9.315892 7.675269 3.512685 26 27 26 H 0.000000 27 H 3.916216 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721115 -2.083192 -0.007838 2 6 0 3.891675 -1.339981 0.215775 3 6 0 1.531603 -1.408723 -0.217602 4 6 0 3.855967 0.040883 0.235554 5 6 0 -1.121482 -0.060937 -0.794603 6 6 0 1.442135 0.002481 -0.213795 7 6 0 2.645984 0.749165 0.031546 8 6 0 -2.185059 0.265214 0.261382 9 6 0 0.170519 0.693252 -0.462768 10 6 0 -3.565795 -0.223774 -0.178772 11 7 0 2.653306 2.104807 0.086117 12 7 0 -1.795878 -0.295303 1.561099 13 8 0 -4.537171 0.251843 0.655516 14 8 0 0.067552 1.928822 -0.441877 15 8 0 -3.810866 -0.972972 -1.097701 16 1 0 2.747514 -3.167416 -0.014414 17 1 0 4.837351 -1.850631 0.374749 18 1 0 0.636039 -1.991912 -0.389206 19 1 0 4.765440 0.609592 0.412349 20 1 0 -1.465127 0.310460 -1.765581 21 1 0 -1.014609 -1.142269 -0.892875 22 1 0 -2.231965 1.353138 0.374526 23 1 0 3.525873 2.600283 0.172735 24 1 0 1.783274 2.590330 -0.102674 25 1 0 -2.449311 0.003161 2.282365 26 1 0 -1.834977 -1.313768 1.529562 27 1 0 -5.377587 -0.135372 0.347174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3427866 0.2932651 0.2631264 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 961.7123411614 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.474602795 A.U. after 13 cycles Convg = 0.2951D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004004202 RMS 0.000803318 Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.91D-01 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00289 0.00728 0.01351 0.01686 Eigenvalues --- 0.01727 0.01857 0.01892 0.01950 0.01958 Eigenvalues --- 0.02016 0.02029 0.02043 0.02110 0.02189 Eigenvalues --- 0.02801 0.03116 0.03972 0.04015 0.04247 Eigenvalues --- 0.04420 0.04749 0.05421 0.05611 0.06612 Eigenvalues --- 0.09035 0.12587 0.15502 0.15848 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16014 0.16150 Eigenvalues --- 0.17002 0.17637 0.18670 0.21277 0.22009 Eigenvalues --- 0.22492 0.24183 0.24502 0.24616 0.25015 Eigenvalues --- 0.26231 0.26555 0.27677 0.32653 0.34121 Eigenvalues --- 0.34322 0.34767 0.36263 0.36687 0.37712 Eigenvalues --- 0.39929 0.42431 0.43695 0.43835 0.43952 Eigenvalues --- 0.43973 0.44018 0.44038 0.44137 0.44486 Eigenvalues --- 0.44859 0.46001 0.59404 0.60937 0.63357 Eigenvalues --- 0.70300 0.77070 0.83250 0.94888 0.98863 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.73529 0.26154 -0.11076 0.14447 0.04535 DIIS coeff's: -0.12010 0.10690 -0.10216 0.03947 Cosine: 0.797 > 0.410 Length: 1.021 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03008479 RMS(Int)= 0.00023907 Iteration 2 RMS(Cart)= 0.00039525 RMS(Int)= 0.00003161 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65409 0.00020 0.00014 0.00049 0.00065 2.65474 R2 2.61428 0.00009 -0.00013 -0.00018 -0.00030 2.61398 R3 2.04953 0.00054 0.00003 0.00084 0.00087 2.05040 R4 2.61060 0.00016 -0.00038 0.00016 -0.00020 2.61040 R5 2.05306 0.00056 0.00011 0.00082 0.00093 2.05399 R6 2.67215 -0.00036 -0.00021 0.00026 0.00004 2.67220 R7 2.04544 0.00066 -0.00008 0.00130 0.00122 2.04666 R8 2.67738 -0.00027 -0.00014 0.00015 0.00001 2.67738 R9 2.05436 0.00049 0.00018 0.00054 0.00072 2.05508 R10 2.89854 -0.00028 -0.00019 0.00028 0.00009 2.89863 R11 2.89578 0.00047 0.00094 -0.00001 0.00093 2.89671 R12 2.06908 0.00021 -0.00022 0.00105 0.00083 2.06991 R13 2.06176 0.00003 -0.00040 0.00004 -0.00036 2.06140 R14 2.71686 -0.00213 -0.00025 -0.00099 -0.00126 2.71560 R15 2.77485 0.00022 0.00140 -0.00102 0.00038 2.77523 R16 2.56391 0.00128 -0.00067 0.00137 0.00070 2.56461 R17 2.89028 -0.00048 0.00287 -0.00465 -0.00178 2.88850 R18 2.77404 0.00102 -0.00170 0.00428 0.00258 2.77662 R19 2.06887 -0.00007 0.00020 -0.00093 -0.00074 2.06813 R20 2.34332 -0.00070 -0.00140 0.00125 -0.00015 2.34316 R21 2.58127 -0.00400 0.00024 -0.00375 -0.00352 2.57775 R22 2.28789 0.00075 -0.00211 0.00230 0.00018 2.28807 R23 1.90326 0.00040 -0.00085 0.00159 0.00075 1.90400 R24 1.91630 0.00023 -0.00060 0.00092 0.00032 1.91662 R25 1.92370 0.00005 -0.00010 0.00032 0.00022 1.92392 R26 1.92696 0.00003 -0.00016 0.00032 0.00016 1.92712 R27 1.84315 0.00031 -0.00040 0.00080 0.00040 1.84355 A1 2.07462 -0.00016 -0.00018 0.00002 -0.00018 2.07444 A2 2.10561 0.00011 0.00010 0.00009 0.00019 2.10580 A3 2.10295 0.00005 0.00008 -0.00010 -0.00001 2.10294 A4 2.10560 0.00010 0.00018 0.00086 0.00102 2.10662 A5 2.09444 0.00002 0.00012 -0.00013 -0.00002 2.09442 A6 2.08314 -0.00011 -0.00030 -0.00072 -0.00101 2.08213 A7 2.14189 -0.00069 -0.00007 -0.00145 -0.00154 2.14036 A8 2.06323 0.00059 0.00068 0.00184 0.00257 2.06580 A9 2.07806 0.00010 -0.00070 -0.00039 -0.00103 2.07703 A10 2.11731 -0.00036 0.00009 -0.00082 -0.00080 2.11651 A11 2.09857 0.00028 0.00093 -0.00006 0.00087 2.09944 A12 2.06731 0.00008 -0.00098 0.00086 -0.00013 2.06718 A13 1.90805 0.00221 -0.00082 0.01088 0.01004 1.91809 A14 1.89734 -0.00035 -0.00172 0.00212 0.00030 1.89765 A15 1.91844 -0.00076 0.00069 -0.00312 -0.00240 1.91604 A16 1.86473 -0.00071 -0.00234 -0.00035 -0.00274 1.86199 A17 2.00943 -0.00076 0.00167 -0.00555 -0.00385 2.00559 A18 1.86195 0.00031 0.00238 -0.00394 -0.00158 1.86037 A19 2.05533 0.00104 0.00038 0.00176 0.00206 2.05739 A20 2.12213 0.00240 0.00268 0.00073 0.00344 2.12557 A21 2.10569 -0.00345 -0.00306 -0.00244 -0.00547 2.10022 A22 2.07150 0.00006 -0.00011 -0.00039 -0.00057 2.07094 A23 2.08186 0.00224 0.00161 0.00240 0.00406 2.08592 A24 2.12977 -0.00230 -0.00155 -0.00204 -0.00354 2.12623 A25 1.93892 -0.00047 -0.00354 0.00329 -0.00024 1.93869 A26 1.92253 0.00046 0.00202 -0.00006 0.00194 1.92448 A27 1.88826 0.00005 0.00035 0.00013 0.00052 1.88878 A28 1.95202 0.00006 0.00161 -0.00187 -0.00031 1.95171 A29 1.88469 0.00020 -0.00100 0.00156 0.00057 1.88526 A30 1.87475 -0.00031 0.00059 -0.00318 -0.00258 1.87217 A31 2.13570 -0.00057 0.00064 -0.00632 -0.00576 2.12994 A32 2.00870 0.00322 0.00004 0.00865 0.00861 2.01731 A33 2.13861 -0.00265 -0.00048 -0.00237 -0.00293 2.13568 A34 1.93359 0.00021 -0.00214 0.00410 0.00197 1.93556 A35 2.21306 0.00014 0.00295 -0.00237 0.00058 2.21364 A36 2.13543 -0.00035 -0.00100 -0.00175 -0.00274 2.13268 A37 2.09403 0.00026 -0.00029 0.00173 0.00138 2.09541 A38 2.05587 0.00023 -0.00135 0.00014 -0.00126 2.05461 A39 2.12208 -0.00047 0.00120 -0.00089 0.00026 2.12234 A40 1.92324 -0.00041 0.00063 -0.00383 -0.00320 1.92004 A41 1.92178 0.00018 0.00136 -0.00037 0.00099 1.92277 A42 1.86517 0.00006 0.00050 -0.00068 -0.00018 1.86499 A43 1.85608 -0.00081 -0.00544 0.00196 -0.00348 1.85261 D1 0.00782 -0.00001 -0.00163 0.00181 0.00019 0.00801 D2 -3.13312 -0.00005 -0.00082 -0.00443 -0.00524 -3.13836 D3 -3.13184 -0.00009 -0.00295 -0.00138 -0.00432 -3.13616 D4 0.01041 -0.00013 -0.00214 -0.00762 -0.00975 0.00065 D5 -0.00245 -0.00002 0.00194 -0.00258 -0.00063 -0.00308 D6 3.14124 -0.00004 -0.00185 -0.00120 -0.00303 3.13821 D7 3.13721 0.00006 0.00326 0.00061 0.00388 3.14109 D8 -0.00229 0.00004 -0.00053 0.00199 0.00148 -0.00081 D9 -0.00069 0.00003 0.00001 0.00056 0.00057 -0.00012 D10 3.13822 -0.00006 0.00052 -0.00869 -0.00817 3.13005 D11 3.14026 0.00008 -0.00080 0.00676 0.00597 -3.13696 D12 -0.00402 -0.00002 -0.00028 -0.00250 -0.00277 -0.00680 D13 -0.00964 0.00001 -0.00065 0.00094 0.00028 -0.00936 D14 3.12249 -0.00000 -0.00272 0.00665 0.00393 3.12642 D15 3.12984 0.00003 0.00314 -0.00046 0.00270 3.13254 D16 -0.02121 0.00002 0.00106 0.00526 0.00634 -0.01486 D17 -0.01157 -0.00004 0.00130 -0.00218 -0.00089 -0.01246 D18 3.11869 0.00003 0.00100 -0.00578 -0.00480 3.11389 D19 3.13266 0.00005 0.00077 0.00692 0.00769 3.14035 D20 -0.02026 0.00012 0.00047 0.00331 0.00378 -0.01648 D21 2.93507 0.00004 -0.00115 0.01353 0.01238 2.94745 D22 -1.17526 0.00012 -0.00023 0.01342 0.01321 -1.16205 D23 0.86922 0.00004 0.00186 0.00964 0.01150 0.88072 D24 0.90545 -0.00013 0.00316 0.00677 0.00992 0.91537 D25 3.07830 -0.00006 0.00407 0.00666 0.01076 3.08906 D26 -1.16040 -0.00014 0.00617 0.00288 0.00904 -1.15136 D27 -1.12660 0.00012 0.00096 0.01204 0.01297 -1.11362 D28 1.04625 0.00020 0.00187 0.01193 0.01381 1.06006 D29 3.09073 0.00012 0.00396 0.00814 0.01210 3.10283 D30 2.10619 0.00021 -0.00966 0.04640 0.03666 2.14285 D31 -1.05522 0.00011 -0.01175 0.04450 0.03275 -1.02247 D32 -2.12674 0.00057 -0.01363 0.05440 0.04077 -2.08598 D33 0.99503 0.00046 -0.01572 0.05250 0.03686 1.03189 D34 -0.06293 0.00001 -0.01124 0.04590 0.03463 -0.02830 D35 3.05884 -0.00010 -0.01333 0.04401 0.03072 3.08956 D36 0.01632 0.00002 -0.00096 0.00144 0.00047 0.01679 D37 -3.11362 -0.00008 -0.00069 0.00512 0.00443 -3.10919 D38 -3.11591 0.00000 0.00107 -0.00423 -0.00316 -3.11907 D39 0.03734 -0.00010 0.00134 -0.00056 0.00079 0.03813 D40 -0.04246 0.00015 0.00168 -0.01452 -0.01289 -0.05535 D41 3.12042 0.00020 0.00371 -0.01261 -0.00884 3.11158 D42 3.08940 0.00016 -0.00043 -0.00862 -0.00912 3.08028 D43 -0.03090 0.00021 0.00160 -0.00671 -0.00507 -0.03597 D44 0.11269 -0.00014 -0.00508 0.00294 -0.00215 0.11054 D45 3.09654 -0.00001 -0.00921 0.00972 0.00051 3.09705 D46 -3.04062 -0.00005 -0.00539 -0.00078 -0.00617 -3.04679 D47 -0.05677 0.00007 -0.00952 0.00601 -0.00351 -0.06028 D48 -2.97313 0.00015 -0.00236 0.00611 0.00373 -2.96939 D49 0.21851 0.00019 0.00133 0.00662 0.00799 0.22650 D50 1.15398 -0.00015 -0.00349 0.00512 0.00160 1.15558 D51 -1.93757 -0.00011 0.00021 0.00563 0.00586 -1.93171 D52 -0.90512 0.00006 -0.00451 0.00913 0.00458 -0.90054 D53 2.28652 0.00010 -0.00081 0.00963 0.00884 2.29536 D54 3.03746 0.00018 0.01061 -0.01063 -0.00001 3.03745 D55 -1.19256 0.00012 0.01243 -0.01402 -0.00158 -1.19413 D56 -1.08043 -0.00004 0.00867 -0.00776 0.00089 -1.07955 D57 0.97273 -0.00011 0.01049 -0.01114 -0.00068 0.97206 D58 0.98460 0.00005 0.00870 -0.00891 -0.00021 0.98439 D59 3.03777 -0.00002 0.01052 -0.01230 -0.00177 3.03600 D60 -3.08920 0.00001 0.00180 0.00046 0.00217 -3.08702 D61 0.00496 -0.00001 -0.00178 -0.00005 -0.00175 0.00321 Item Value Threshold Converged? Maximum Force 0.004004 0.002500 NO RMS Force 0.000803 0.001667 YES Maximum Displacement 0.123673 0.010000 NO RMS Displacement 0.030053 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404828 0.000000 3 C 1.383260 2.400549 0.000000 4 C 2.421413 1.381363 2.777790 0.000000 5 C 4.410535 5.267295 3.028928 5.079271 0.000000 6 C 2.454099 2.824084 1.414066 2.454618 2.625784 7 C 2.833965 2.438671 2.442355 1.416811 3.935613 8 C 5.474354 6.313017 4.129709 6.070007 1.533891 9 C 3.798581 4.292572 2.518750 3.804259 1.532873 10 C 6.565483 7.559981 5.238794 7.448750 2.525012 11 N 4.190373 3.664693 3.700165 2.396591 4.429129 12 N 5.168999 5.995687 3.989754 5.861114 2.464336 13 O 7.679217 8.618188 6.372454 8.435154 3.722202 14 O 4.827191 5.066505 3.651930 4.277254 2.351315 15 O 6.692930 7.804416 5.412851 7.836837 2.856260 16 H 1.085025 2.169127 2.147958 3.404761 5.022117 17 H 2.163782 1.086923 3.387835 2.135179 6.327414 18 H 2.123616 3.376660 1.083047 3.860722 2.640122 19 H 3.408301 2.146198 3.865273 1.087500 6.041925 20 H 5.106719 5.918562 3.762508 5.668164 1.095348 21 H 3.942574 5.022725 2.636350 5.126724 1.090847 22 H 6.078931 6.731917 4.739757 6.268435 2.144822 23 H 4.760125 3.963325 4.496966 2.587620 5.431585 24 H 4.765246 4.471100 4.004442 3.305026 3.977485 25 H 6.103698 6.877137 4.971113 6.690277 3.352846 26 H 4.925097 5.922447 3.841467 6.024345 2.739763 27 H 8.348325 9.363800 7.055609 9.254164 4.402782 6 7 8 9 10 6 C 0.000000 7 C 1.437035 0.000000 8 C 3.688579 4.880286 0.000000 9 C 1.468587 2.520610 2.510586 0.000000 10 C 5.020842 6.300308 1.528528 3.864421 0.000000 11 N 2.442058 1.357132 5.186183 2.896978 6.649839 12 N 3.740745 4.844706 1.469326 2.995810 2.482992 13 O 6.067034 7.250871 2.384270 4.868625 1.364088 14 O 2.375672 2.864906 2.891273 1.239947 4.245836 15 O 5.407115 6.770990 2.453844 4.366537 1.210795 16 H 3.433564 3.918981 6.046689 4.666069 6.975082 17 H 3.910992 3.417020 7.364044 5.379463 8.586878 18 H 2.158186 3.425688 3.693732 2.729500 4.564002 19 H 3.435248 2.158148 6.983635 4.674495 8.404828 20 H 3.291762 4.488933 2.152085 2.124514 2.690249 21 H 2.783324 4.211551 2.162242 2.224481 2.794918 22 H 3.991233 4.961244 1.094407 2.645720 2.137512 23 H 3.351631 2.055906 6.176756 3.900853 7.644992 24 H 2.607549 2.037402 4.609309 2.499959 6.042180 25 H 4.666670 5.663657 2.054070 3.865331 2.709391 26 H 3.962809 5.174930 2.057190 3.468098 2.665860 27 H 6.854939 8.093810 3.216322 5.674399 1.884837 11 12 13 14 15 11 N 0.000000 12 N 5.273410 0.000000 13 O 7.462107 2.939878 0.000000 14 O 2.625222 3.507729 5.034470 0.000000 15 O 7.252313 3.402465 2.255367 4.909849 0.000000 16 H 5.275288 5.673483 8.102398 5.773344 6.974314 17 H 4.530222 6.976892 9.642681 6.133032 8.797377 18 H 4.589080 3.606533 5.748753 3.964767 4.590997 19 H 2.613052 6.762585 9.342040 4.942546 8.842115 20 H 4.841497 3.400785 3.911682 2.612446 2.766924 21 H 4.981014 2.718074 4.084702 3.290791 2.795319 22 H 4.972815 2.076362 2.568858 2.519238 3.175267 23 H 1.007555 6.222553 8.426677 3.555083 8.254792 24 H 1.014232 4.877132 6.786493 1.845520 6.702256 25 H 5.956895 1.018093 2.657939 4.161941 3.768017 26 H 5.820836 1.019790 3.244469 4.227395 3.302687 27 H 8.352324 3.784761 0.975563 5.891598 2.282159 16 17 18 19 20 16 H 0.000000 17 H 2.501523 0.000000 18 H 2.448341 4.275068 0.000000 19 H 4.305131 2.461759 4.948198 0.000000 20 H 5.710380 6.971677 3.383556 6.585793 0.000000 21 H 4.353874 6.019515 1.911602 6.168743 1.752740 22 H 6.776115 7.803223 4.499416 7.075011 2.498248 23 H 5.828277 4.651676 5.455747 2.365811 5.805568 24 H 5.836427 5.411746 4.725608 3.621528 4.287019 25 H 6.592108 7.835622 4.603474 7.533817 4.177537 26 H 5.245649 6.842638 3.256533 6.992069 3.700138 27 H 8.690675 10.374975 6.336717 10.190381 4.467462 21 22 23 24 25 21 H 0.000000 22 H 3.050886 0.000000 23 H 5.967093 5.914465 0.000000 24 H 4.713265 4.237818 1.764874 0.000000 25 H 3.672259 2.343383 6.865342 5.499085 0.000000 26 H 2.572875 2.933006 6.772568 5.548488 1.636641 27 H 4.632687 3.479020 9.326862 7.678755 3.511254 26 27 26 H 0.000000 27 H 3.914763 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729224 -2.085931 0.020050 2 6 0 3.900874 -1.337410 0.221280 3 6 0 1.537171 -1.416437 -0.190177 4 6 0 3.864633 0.043476 0.219328 5 6 0 -1.115695 -0.075147 -0.771253 6 6 0 1.447890 -0.005298 -0.207428 7 6 0 2.651847 0.746973 0.015386 8 6 0 -2.200556 0.283010 0.252282 9 6 0 0.175506 0.686401 -0.451027 10 6 0 -3.567499 -0.238599 -0.190200 11 7 0 2.651465 2.103593 0.052632 12 7 0 -1.829643 -0.217214 1.583115 13 8 0 -4.559019 0.262212 0.601515 14 8 0 0.078803 1.922499 -0.437683 15 8 0 -3.788969 -1.033759 -1.076031 16 1 0 2.757712 -3.170561 0.026734 17 1 0 4.848254 -1.844374 0.385173 18 1 0 0.639384 -2.001403 -0.347600 19 1 0 4.773832 0.616260 0.386455 20 1 0 -1.441708 0.261011 -1.761455 21 1 0 -1.007286 -1.158984 -0.830332 22 1 0 -2.260207 1.373677 0.320198 23 1 0 3.521156 2.606597 0.128738 24 1 0 1.776448 2.580483 -0.136018 25 1 0 -2.501192 0.106357 2.276538 26 1 0 -1.858859 -1.236500 1.596292 27 1 0 -5.387191 -0.151060 0.293194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3447373 0.2924595 0.2620454 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 961.2837166864 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.474723999 A.U. after 12 cycles Convg = 0.4085D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002566613 RMS 0.000345318 Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00281 0.00703 0.01351 0.01556 Eigenvalues --- 0.01726 0.01885 0.01917 0.01951 0.02001 Eigenvalues --- 0.02009 0.02035 0.02064 0.02112 0.02463 Eigenvalues --- 0.02779 0.03185 0.03972 0.04015 0.04260 Eigenvalues --- 0.04370 0.04846 0.05409 0.05607 0.06636 Eigenvalues --- 0.09145 0.12640 0.15628 0.15862 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16108 0.16419 Eigenvalues --- 0.16995 0.17702 0.17964 0.20993 0.22013 Eigenvalues --- 0.22552 0.24199 0.24424 0.24637 0.25240 Eigenvalues --- 0.26379 0.27063 0.29182 0.32868 0.34126 Eigenvalues --- 0.34466 0.34768 0.36174 0.36965 0.37790 Eigenvalues --- 0.40012 0.42394 0.43679 0.43785 0.43881 Eigenvalues --- 0.43958 0.44005 0.44043 0.44121 0.44373 Eigenvalues --- 0.45411 0.46634 0.59389 0.61040 0.63168 Eigenvalues --- 0.69502 0.79242 0.81056 0.95463 0.99154 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.26527 -0.00055 -0.06112 -0.28856 0.10501 DIIS coeff's: -0.05960 -0.05219 0.22250 -0.14216 0.01140 Cosine: 0.616 > 0.000 Length: 1.449 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05841417 RMS(Int)= 0.00067815 Iteration 2 RMS(Cart)= 0.00138682 RMS(Int)= 0.00004709 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004709 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65474 -0.00035 0.00009 -0.00052 -0.00041 2.65433 R2 2.61398 0.00007 -0.00048 0.00030 -0.00017 2.61382 R3 2.05040 0.00022 0.00028 0.00032 0.00061 2.05101 R4 2.61040 -0.00007 -0.00034 -0.00012 -0.00046 2.60994 R5 2.05399 0.00023 0.00017 0.00047 0.00064 2.05463 R6 2.67220 -0.00006 -0.00003 0.00055 0.00051 2.67270 R7 2.04666 0.00015 0.00031 0.00028 0.00059 2.04725 R8 2.67738 -0.00016 -0.00044 0.00017 -0.00028 2.67711 R9 2.05508 0.00022 0.00013 0.00032 0.00045 2.05553 R10 2.89863 -0.00090 -0.00089 -0.00276 -0.00365 2.89499 R11 2.89671 -0.00027 0.00016 -0.00070 -0.00054 2.89617 R12 2.06991 0.00021 0.00045 0.00124 0.00169 2.07160 R13 2.06140 -0.00002 0.00039 -0.00087 -0.00049 2.06091 R14 2.71560 0.00006 -0.00059 0.00133 0.00072 2.71633 R15 2.77523 0.00146 -0.00112 0.00350 0.00238 2.77761 R16 2.56461 0.00062 0.00031 0.00036 0.00067 2.56528 R17 2.88850 -0.00020 -0.00308 -0.00081 -0.00389 2.88461 R18 2.77662 0.00031 0.00271 0.00074 0.00345 2.78008 R19 2.06813 0.00022 -0.00044 0.00007 -0.00037 2.06776 R20 2.34316 -0.00100 0.00072 -0.00143 -0.00071 2.34245 R21 2.57775 -0.00257 -0.00237 -0.00322 -0.00559 2.57217 R22 2.28807 0.00120 -0.00029 0.00168 0.00140 2.28947 R23 1.90400 0.00013 -0.00029 0.00061 0.00032 1.90433 R24 1.91662 0.00012 -0.00101 0.00084 -0.00017 1.91645 R25 1.92392 -0.00002 0.00007 0.00014 0.00021 1.92413 R26 1.92712 0.00000 0.00021 0.00006 0.00028 1.92740 R27 1.84355 0.00018 -0.00159 0.00124 -0.00035 1.84320 A1 2.07444 0.00001 -0.00028 0.00017 -0.00013 2.07431 A2 2.10580 -0.00002 0.00035 -0.00041 -0.00006 2.10575 A3 2.10294 0.00001 -0.00007 0.00024 0.00018 2.10312 A4 2.10662 -0.00005 0.00045 -0.00005 0.00038 2.10700 A5 2.09442 0.00001 0.00009 -0.00004 0.00006 2.09449 A6 2.08213 0.00004 -0.00054 0.00009 -0.00044 2.08169 A7 2.14036 0.00010 -0.00030 0.00036 0.00003 2.14038 A8 2.06580 -0.00016 0.00139 -0.00085 0.00057 2.06638 A9 2.07703 0.00006 -0.00113 0.00049 -0.00060 2.07642 A10 2.11651 0.00011 -0.00009 0.00027 0.00015 2.11665 A11 2.09944 -0.00005 0.00044 -0.00031 0.00016 2.09960 A12 2.06718 -0.00007 -0.00037 0.00002 -0.00033 2.06685 A13 1.91809 0.00043 0.00245 0.00561 0.00802 1.92611 A14 1.89765 -0.00011 0.00180 -0.00029 0.00142 1.89907 A15 1.91604 -0.00011 -0.00087 -0.00111 -0.00199 1.91404 A16 1.86199 -0.00010 -0.00138 -0.00006 -0.00148 1.86051 A17 2.00559 -0.00014 -0.00088 -0.00204 -0.00291 2.00268 A18 1.86037 0.00002 -0.00096 -0.00231 -0.00324 1.85712 A19 2.05739 -0.00019 0.00069 -0.00080 -0.00019 2.05720 A20 2.12557 0.00019 -0.00073 0.00118 0.00047 2.12604 A21 2.10022 -0.00001 0.00008 -0.00039 -0.00028 2.09994 A22 2.07094 0.00002 -0.00019 0.00003 -0.00023 2.07071 A23 2.08592 -0.00028 0.00066 -0.00155 -0.00086 2.08506 A24 2.12623 0.00027 -0.00049 0.00162 0.00116 2.12738 A25 1.93869 -0.00037 0.00040 -0.00113 -0.00073 1.93796 A26 1.92448 0.00014 -0.00124 0.00032 -0.00089 1.92359 A27 1.88878 0.00011 0.00039 0.00171 0.00205 1.89084 A28 1.95171 0.00009 -0.00041 -0.00118 -0.00161 1.95010 A29 1.88526 0.00018 0.00199 0.00181 0.00376 1.88902 A30 1.87217 -0.00015 -0.00098 -0.00140 -0.00241 1.86976 A31 2.12994 0.00001 -0.00250 -0.00227 -0.00489 2.12505 A32 2.01731 0.00012 0.00181 0.00247 0.00415 2.02146 A33 2.13568 -0.00013 0.00076 -0.00036 0.00029 2.13597 A34 1.93556 -0.00007 -0.00014 0.00230 0.00209 1.93765 A35 2.21364 -0.00027 0.00148 -0.00235 -0.00094 2.21270 A36 2.13268 0.00035 -0.00122 0.00030 -0.00099 2.13169 A37 2.09541 -0.00018 0.00156 -0.00106 0.00027 2.09568 A38 2.05461 0.00054 0.00028 0.00219 0.00224 2.05685 A39 2.12234 -0.00033 -0.00081 -0.00031 -0.00134 2.12100 A40 1.92004 -0.00005 -0.00137 -0.00176 -0.00314 1.91690 A41 1.92277 -0.00010 0.00019 -0.00106 -0.00089 1.92187 A42 1.86499 0.00003 -0.00116 0.00026 -0.00093 1.86406 A43 1.85261 -0.00024 -0.00697 0.00287 -0.00410 1.84850 D1 0.00801 -0.00001 -0.00132 0.00073 -0.00060 0.00741 D2 -3.13836 0.00007 -0.00348 0.00325 -0.00023 -3.13859 D3 -3.13616 -0.00003 0.00090 -0.00374 -0.00284 -3.13899 D4 0.00065 0.00005 -0.00126 -0.00122 -0.00247 -0.00182 D5 -0.00308 -0.00002 0.00500 -0.00685 -0.00184 -0.00492 D6 3.13821 -0.00000 0.00196 -0.00117 0.00082 3.13903 D7 3.14109 0.00000 0.00278 -0.00238 0.00039 3.14148 D8 -0.00081 0.00002 -0.00026 0.00330 0.00305 0.00224 D9 -0.00012 0.00006 -0.00323 0.00564 0.00237 0.00225 D10 3.13005 0.00011 -0.00324 0.00333 0.00012 3.13017 D11 -3.13696 -0.00003 -0.00109 0.00313 0.00201 -3.13496 D12 -0.00680 0.00003 -0.00110 0.00082 -0.00024 -0.00704 D13 -0.00936 0.00000 -0.00397 0.00639 0.00244 -0.00692 D14 3.12642 -0.00009 -0.00161 0.00388 0.00230 3.12872 D15 3.13254 -0.00001 -0.00093 0.00068 -0.00023 3.13231 D16 -0.01486 -0.00010 0.00143 -0.00183 -0.00038 -0.01524 D17 -0.01246 -0.00007 0.00424 -0.00593 -0.00170 -0.01416 D18 3.11389 0.00011 0.00230 0.00202 0.00431 3.11821 D19 3.14035 -0.00013 0.00413 -0.00365 0.00051 3.14086 D20 -0.01648 0.00006 0.00218 0.00429 0.00652 -0.00996 D21 2.94745 0.00001 -0.00465 -0.01004 -0.01469 2.93276 D22 -1.16205 -0.00003 -0.00579 -0.01214 -0.01792 -1.17997 D23 0.88072 -0.00007 -0.00749 -0.01265 -0.02012 0.86060 D24 0.91537 -0.00005 -0.00529 -0.01294 -0.01824 0.89713 D25 3.08906 -0.00009 -0.00644 -0.01504 -0.02147 3.06759 D26 -1.15136 -0.00013 -0.00813 -0.01554 -0.02368 -1.17503 D27 -1.11362 0.00005 -0.00465 -0.00939 -0.01405 -1.12768 D28 1.06006 0.00001 -0.00580 -0.01149 -0.01728 1.04278 D29 3.10283 -0.00002 -0.00749 -0.01200 -0.01949 3.08335 D30 2.14285 0.00027 0.04723 0.03461 0.08182 2.22467 D31 -1.02247 0.00012 0.03906 0.02697 0.06598 -0.95649 D32 -2.08598 0.00031 0.04967 0.03719 0.08693 -1.99905 D33 1.03189 0.00016 0.04150 0.02955 0.07109 1.10297 D34 -0.02830 0.00018 0.04711 0.03308 0.08019 0.05189 D35 3.08956 0.00003 0.03894 0.02545 0.06435 -3.12927 D36 0.01679 0.00004 -0.00069 0.00003 -0.00065 0.01614 D37 -3.10919 -0.00014 0.00124 -0.00808 -0.00680 -3.11599 D38 -3.11907 0.00013 -0.00302 0.00250 -0.00051 -3.11959 D39 0.03813 -0.00005 -0.00109 -0.00561 -0.00666 0.03147 D40 -0.05535 0.00026 -0.02391 0.00150 -0.02239 -0.07774 D41 3.11158 0.00041 -0.01515 0.00962 -0.00556 3.10603 D42 3.08028 0.00016 -0.02148 -0.00108 -0.02254 3.05775 D43 -0.03597 0.00032 -0.01272 0.00705 -0.00570 -0.04167 D44 0.11054 -0.00014 0.00494 -0.00995 -0.00504 0.10550 D45 3.09705 0.00009 0.00771 -0.00422 0.00348 3.10054 D46 -3.04679 0.00005 0.00292 -0.00176 0.00116 -3.04563 D47 -0.06028 0.00028 0.00568 0.00397 0.00969 -0.05059 D48 -2.96939 0.00011 0.00471 0.00759 0.01225 -2.95714 D49 0.22650 -0.00004 0.00650 0.00230 0.00879 0.23529 D50 1.15558 0.00013 0.00624 0.00888 0.01511 1.17070 D51 -1.93171 -0.00003 0.00803 0.00358 0.01165 -1.92005 D52 -0.90054 0.00014 0.00652 0.01014 0.01665 -0.88389 D53 2.29536 -0.00001 0.00831 0.00484 0.01319 2.30855 D54 3.03745 0.00019 -0.01115 0.00563 -0.00552 3.03193 D55 -1.19413 0.00014 -0.01334 0.00424 -0.00908 -1.20321 D56 -1.07955 -0.00012 -0.01178 0.00355 -0.00826 -1.08781 D57 0.97206 -0.00017 -0.01397 0.00216 -0.01182 0.96024 D58 0.98439 0.00007 -0.01031 0.00421 -0.00610 0.97830 D59 3.03600 0.00001 -0.01250 0.00282 -0.00966 3.02634 D60 -3.08702 -0.00006 0.00139 -0.00209 -0.00077 -3.08780 D61 0.00321 0.00007 -0.00041 0.00282 0.00249 0.00570 Item Value Threshold Converged? Maximum Force 0.002567 0.002500 NO RMS Force 0.000345 0.001667 YES Maximum Displacement 0.180871 0.010000 NO RMS Displacement 0.058235 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404612 0.000000 3 C 1.383172 2.400196 0.000000 4 C 2.421273 1.381120 2.777701 0.000000 5 C 4.406488 5.263045 3.025277 5.075913 0.000000 6 C 2.454276 2.823910 1.414334 2.454654 2.623062 7 C 2.834166 2.438431 2.442775 1.416663 3.933553 8 C 5.531384 6.367990 4.179722 6.116515 1.531961 9 C 3.800142 4.293673 2.520419 3.805366 1.532588 10 C 6.606981 7.598401 5.273122 7.478718 2.521092 11 N 4.190993 3.664384 3.701501 2.396169 4.429879 12 N 5.297946 6.123803 4.099897 5.971817 2.463458 13 O 7.751414 8.687676 6.429504 8.490019 3.715891 14 O 4.828322 5.067401 3.653108 4.278456 2.353785 15 O 6.698645 7.807958 5.417495 7.838114 2.852627 16 H 1.085346 2.169165 2.148253 3.404832 5.018312 17 H 2.163907 1.087262 3.387864 2.134972 6.323389 18 H 2.124150 3.376846 1.083360 3.860952 2.636142 19 H 3.408377 2.146274 3.865423 1.087740 6.038990 20 H 5.049563 5.864439 3.711937 5.624914 1.096242 21 H 3.931661 5.012512 2.625188 5.118191 1.090588 22 H 6.126450 6.778318 4.780121 6.307561 2.144515 23 H 4.760215 3.962543 4.497947 2.587013 5.431986 24 H 4.767959 4.472246 4.008242 3.305557 3.982080 25 H 6.248772 7.023580 5.088385 6.814997 3.350338 26 H 5.078446 6.071168 3.972356 6.150305 2.742759 27 H 8.407737 9.420434 7.100919 9.297317 4.393182 6 7 8 9 10 6 C 0.000000 7 C 1.437418 0.000000 8 C 3.724139 4.916011 0.000000 9 C 1.469846 2.521833 2.515807 0.000000 10 C 5.041268 6.320987 1.526470 3.863665 0.000000 11 N 2.443489 1.357489 5.211011 2.899115 6.662604 12 N 3.821330 4.930062 1.471154 3.013579 2.481419 13 O 6.101536 7.287803 2.381865 4.867396 1.361132 14 O 2.376669 2.866277 2.872070 1.239574 4.229481 15 O 5.407807 6.771106 2.452028 4.363297 1.211534 16 H 3.434130 3.919509 6.107902 4.668041 7.022712 17 H 3.911157 3.416899 7.422720 5.380908 8.629447 18 H 2.158309 3.426209 3.741280 2.730607 4.599228 19 H 3.435467 2.158006 7.028601 4.675613 8.433761 20 H 3.258400 4.458605 2.152103 2.123792 2.680149 21 H 2.775420 4.204930 2.158901 2.222039 2.795963 22 H 4.019537 4.990525 1.094211 2.646198 2.138363 23 H 3.353054 2.056528 6.202088 3.903301 7.657546 24 H 2.611307 2.038989 4.620959 2.504467 6.045813 25 H 4.749171 5.755491 2.053619 3.878723 2.709136 26 H 4.054162 5.271077 2.058307 3.493534 2.658778 27 H 6.879940 8.121055 3.211645 5.669301 1.879357 11 12 13 14 15 11 N 0.000000 12 N 5.334492 0.000000 13 O 7.484198 2.946161 0.000000 14 O 2.628007 3.484120 5.006011 0.000000 15 O 7.252137 3.396710 2.252755 4.904358 0.000000 16 H 5.276252 5.809329 8.185295 5.774830 6.982423 17 H 4.529671 7.112907 9.720545 6.134210 8.802011 18 H 4.590633 3.705941 5.804940 3.965357 4.597161 19 H 2.611876 6.870886 9.396114 4.943824 8.842949 20 H 4.828796 3.401461 3.898155 2.642523 2.752820 21 H 4.977842 2.706860 4.084079 3.291203 2.798087 22 H 4.992479 2.076012 2.564236 2.492243 3.179353 23 H 1.007726 6.287602 8.449708 3.558748 8.253159 24 H 1.014140 4.908651 6.789786 1.850646 6.702461 25 H 6.021276 1.018205 2.667832 4.128105 3.764978 26 H 5.890188 1.019938 3.245469 4.214656 3.289105 27 H 8.367175 3.787249 0.975378 5.864720 2.274707 16 17 18 19 20 16 H 0.000000 17 H 2.501649 0.000000 18 H 2.449277 4.275701 0.000000 19 H 4.305340 2.461538 4.948667 0.000000 20 H 5.649113 6.914718 3.332820 6.545658 0.000000 21 H 4.343090 6.009613 1.898336 6.160964 1.751128 22 H 6.827687 7.853304 4.536857 7.112980 2.509164 23 H 5.828525 4.650360 5.457029 2.364165 5.790724 24 H 5.839633 5.412516 4.729774 3.620672 4.292981 25 H 6.748987 7.994773 4.708989 7.657898 4.177092 26 H 5.409796 7.000790 3.380644 7.115107 3.697521 27 H 8.760754 10.439652 6.381899 10.233033 4.447759 21 22 23 24 25 21 H 0.000000 22 H 3.048819 0.000000 23 H 5.964239 5.934074 0.000000 24 H 4.715214 4.243520 1.764283 0.000000 25 H 3.663012 2.338138 6.935446 5.527056 0.000000 26 H 2.565872 2.932217 6.847123 5.588154 1.636284 27 H 4.629575 3.475039 9.342177 7.678013 3.518929 26 27 26 H 0.000000 27 H 3.910182 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770435 -2.076894 0.058688 2 6 0 3.937828 -1.311628 0.215201 3 6 0 1.566625 -1.425038 -0.139027 4 6 0 3.886799 0.068141 0.181645 5 6 0 -1.106075 -0.128353 -0.711379 6 6 0 1.461048 -0.015384 -0.184529 7 6 0 2.662049 0.754415 -0.007953 8 6 0 -2.225332 0.290163 0.247272 9 6 0 0.174586 0.658333 -0.411612 10 6 0 -3.574445 -0.254762 -0.214313 11 7 0 2.650236 2.111853 -0.007503 12 7 0 -1.905958 -0.136198 1.618589 13 8 0 -4.594221 0.301261 0.495319 14 8 0 0.063549 1.892913 -0.416809 15 8 0 -3.763512 -1.107069 -1.054337 16 1 0 2.811527 -3.161075 0.087655 17 1 0 4.894622 -1.804652 0.368860 18 1 0 0.671226 -2.022518 -0.261283 19 1 0 4.793516 0.654202 0.314214 20 1 0 -1.401292 0.131999 -1.734517 21 1 0 -0.991203 -1.212672 -0.690419 22 1 0 -2.281787 1.382893 0.254426 23 1 0 3.516830 2.624382 0.035395 24 1 0 1.766557 2.577989 -0.181599 25 1 0 -2.599606 0.233707 2.265708 26 1 0 -1.949599 -1.152768 1.688990 27 1 0 -5.408366 -0.131869 0.177626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568717 0.2896847 0.2593381 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 960.0273010474 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.474815101 A.U. after 13 cycles Convg = 0.3022D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001071421 RMS 0.000274980 Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00267 0.00684 0.01324 0.01352 Eigenvalues --- 0.01827 0.01890 0.01911 0.01972 0.02002 Eigenvalues --- 0.02008 0.02035 0.02066 0.02224 0.02425 Eigenvalues --- 0.02769 0.03291 0.03973 0.04016 0.04295 Eigenvalues --- 0.04347 0.04852 0.05422 0.05610 0.06638 Eigenvalues --- 0.09237 0.12717 0.15575 0.15967 0.16000 Eigenvalues --- 0.16001 0.16003 0.16045 0.16116 0.16312 Eigenvalues --- 0.17166 0.17659 0.18821 0.21940 0.22129 Eigenvalues --- 0.22667 0.24178 0.24428 0.24662 0.25286 Eigenvalues --- 0.26425 0.27146 0.30116 0.34107 0.34208 Eigenvalues --- 0.34757 0.35162 0.36196 0.37705 0.38236 Eigenvalues --- 0.39994 0.42349 0.43533 0.43715 0.43857 Eigenvalues --- 0.43956 0.44000 0.44043 0.44101 0.44258 Eigenvalues --- 0.45129 0.48734 0.59426 0.61050 0.63072 Eigenvalues --- 0.71077 0.78689 0.82527 0.96696 0.99270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.24080 -0.03488 -0.15564 0.04606 -0.08426 DIIS coeff's: 0.04456 -0.04702 -0.08502 0.15619 -0.08836 DIIS coeff's: 0.00756 Cosine: 0.615 > 0.500 Length: 1.269 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05703150 RMS(Int)= 0.00071930 Iteration 2 RMS(Cart)= 0.00138874 RMS(Int)= 0.00003840 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65433 -0.00023 0.00006 -0.00052 -0.00045 2.65389 R2 2.61382 0.00019 -0.00040 0.00046 0.00008 2.61390 R3 2.05101 -0.00001 0.00029 0.00022 0.00051 2.05152 R4 2.60994 0.00012 -0.00029 0.00014 -0.00014 2.60980 R5 2.05463 0.00001 0.00028 0.00029 0.00056 2.05519 R6 2.67270 -0.00014 -0.00000 0.00005 0.00004 2.67275 R7 2.04725 -0.00015 0.00029 0.00007 0.00035 2.04761 R8 2.67711 -0.00008 -0.00018 -0.00011 -0.00030 2.67680 R9 2.05553 0.00006 0.00022 0.00029 0.00051 2.05604 R10 2.89499 -0.00043 -0.00177 -0.00129 -0.00306 2.89193 R11 2.89617 -0.00009 0.00039 -0.00056 -0.00017 2.89600 R12 2.07160 -0.00000 0.00063 0.00058 0.00122 2.07282 R13 2.06091 0.00001 0.00012 -0.00043 -0.00032 2.06060 R14 2.71633 -0.00038 -0.00021 0.00022 -0.00001 2.71632 R15 2.77761 0.00105 -0.00050 0.00361 0.00311 2.78072 R16 2.56528 0.00023 0.00037 0.00020 0.00057 2.56585 R17 2.88461 0.00061 -0.00205 0.00052 -0.00152 2.88309 R18 2.78008 -0.00014 0.00199 0.00049 0.00247 2.78255 R19 2.06776 0.00020 -0.00035 0.00016 -0.00019 2.06757 R20 2.34245 -0.00098 0.00021 -0.00131 -0.00109 2.34136 R21 2.57217 -0.00044 -0.00159 -0.00229 -0.00388 2.56828 R22 2.28947 0.00085 0.00011 0.00115 0.00126 2.29073 R23 1.90433 -0.00004 -0.00013 0.00045 0.00033 1.90466 R24 1.91645 0.00004 -0.00026 0.00012 -0.00014 1.91630 R25 1.92413 -0.00002 0.00004 0.00014 0.00018 1.92431 R26 1.92740 0.00000 0.00015 0.00013 0.00027 1.92768 R27 1.84320 0.00051 -0.00075 0.00117 0.00042 1.84362 A1 2.07431 0.00006 -0.00007 0.00020 0.00010 2.07441 A2 2.10575 -0.00003 0.00012 -0.00014 -0.00001 2.10574 A3 2.10312 -0.00004 -0.00005 -0.00005 -0.00009 2.10303 A4 2.10700 -0.00020 0.00025 -0.00038 -0.00017 2.10683 A5 2.09449 0.00005 0.00000 0.00013 0.00015 2.09463 A6 2.08169 0.00015 -0.00025 0.00025 0.00002 2.08171 A7 2.14038 0.00007 -0.00020 0.00042 0.00017 2.14055 A8 2.06638 -0.00035 0.00085 -0.00158 -0.00069 2.06569 A9 2.07642 0.00027 -0.00068 0.00117 0.00052 2.07695 A10 2.11665 0.00001 0.00005 0.00016 0.00012 2.11677 A11 2.09960 -0.00003 0.00036 -0.00026 0.00013 2.09973 A12 2.06685 0.00002 -0.00040 0.00013 -0.00024 2.06661 A13 1.92611 -0.00047 0.00247 0.00168 0.00412 1.93023 A14 1.89907 0.00010 0.00181 0.00036 0.00213 1.90119 A15 1.91404 0.00012 -0.00111 -0.00039 -0.00150 1.91254 A16 1.86051 0.00015 -0.00109 0.00046 -0.00065 1.85986 A17 2.00268 0.00022 -0.00091 -0.00050 -0.00141 2.00127 A18 1.85712 -0.00011 -0.00107 -0.00167 -0.00273 1.85439 A19 2.05720 -0.00016 0.00050 -0.00086 -0.00047 2.05673 A20 2.12604 0.00076 0.00002 0.00168 0.00175 2.12779 A21 2.09994 -0.00060 -0.00051 -0.00082 -0.00129 2.09865 A22 2.07071 0.00021 -0.00017 0.00054 0.00026 2.07096 A23 2.08506 -0.00000 0.00055 -0.00132 -0.00072 2.08434 A24 2.12738 -0.00021 -0.00035 0.00077 0.00047 2.12786 A25 1.93796 0.00002 0.00024 0.00014 0.00036 1.93832 A26 1.92359 -0.00014 -0.00181 -0.00018 -0.00197 1.92162 A27 1.89084 0.00006 0.00051 0.00158 0.00205 1.89289 A28 1.95010 0.00004 -0.00045 -0.00098 -0.00144 1.94866 A29 1.88902 -0.00001 0.00222 0.00042 0.00261 1.89162 A30 1.86976 0.00004 -0.00054 -0.00091 -0.00147 1.86829 A31 2.12505 0.00107 -0.00150 -0.00004 -0.00165 2.12339 A32 2.02146 -0.00026 0.00204 0.00087 0.00280 2.02427 A33 2.13597 -0.00080 -0.00051 -0.00058 -0.00120 2.13477 A34 1.93765 -0.00004 0.00009 0.00161 0.00162 1.93927 A35 2.21270 -0.00039 0.00078 -0.00230 -0.00160 2.21110 A36 2.13169 0.00043 -0.00073 0.00051 -0.00029 2.13140 A37 2.09568 -0.00014 0.00047 -0.00011 0.00021 2.09589 A38 2.05685 0.00036 0.00131 0.00142 0.00258 2.05943 A39 2.12100 -0.00017 -0.00055 -0.00042 -0.00112 2.11988 A40 1.91690 0.00024 -0.00091 -0.00011 -0.00103 1.91587 A41 1.92187 -0.00014 -0.00022 -0.00070 -0.00093 1.92094 A42 1.86406 -0.00002 -0.00084 0.00026 -0.00060 1.86346 A43 1.84850 0.00061 -0.00415 0.00371 -0.00045 1.84806 D1 0.00741 0.00001 0.00124 -0.00173 -0.00049 0.00693 D2 -3.13859 0.00005 -0.00006 -0.00052 -0.00057 -3.13917 D3 -3.13899 0.00003 0.00096 -0.00115 -0.00018 -3.13917 D4 -0.00182 0.00008 -0.00033 0.00007 -0.00026 -0.00208 D5 -0.00492 0.00004 0.00072 0.00111 0.00183 -0.00309 D6 3.13903 -0.00003 0.00036 -0.00025 0.00013 3.13916 D7 3.14148 0.00002 0.00099 0.00053 0.00152 -3.14018 D8 0.00224 -0.00006 0.00064 -0.00083 -0.00018 0.00206 D9 0.00225 -0.00002 -0.00010 -0.00067 -0.00079 0.00146 D10 3.13017 0.00007 -0.00201 0.00211 0.00011 3.13028 D11 -3.13496 -0.00006 0.00118 -0.00188 -0.00071 -3.13567 D12 -0.00704 0.00002 -0.00073 0.00090 0.00019 -0.00685 D13 -0.00692 -0.00008 -0.00367 0.00183 -0.00183 -0.00874 D14 3.12872 -0.00018 -0.00431 0.00097 -0.00333 3.12539 D15 3.13231 -0.00001 -0.00332 0.00319 -0.00012 3.13219 D16 -0.01524 -0.00010 -0.00396 0.00233 -0.00162 -0.01686 D17 -0.01416 -0.00003 -0.00285 0.00362 0.00076 -0.01340 D18 3.11821 -0.00001 -0.00066 0.00243 0.00176 3.11997 D19 3.14086 -0.00011 -0.00104 0.00089 -0.00013 3.14073 D20 -0.00996 -0.00009 0.00115 -0.00030 0.00087 -0.00909 D21 2.93276 -0.00002 -0.00864 -0.00587 -0.01451 2.91825 D22 -1.17997 -0.00006 -0.01036 -0.00716 -0.01752 -1.19748 D23 0.86060 -0.00006 -0.01176 -0.00744 -0.01919 0.84140 D24 0.89713 -0.00000 -0.00973 -0.00759 -0.01733 0.87980 D25 3.06759 -0.00004 -0.01145 -0.00888 -0.02033 3.04725 D26 -1.17503 -0.00003 -0.01285 -0.00916 -0.02201 -1.19704 D27 -1.12768 0.00001 -0.00884 -0.00558 -0.01442 -1.14210 D28 1.04278 -0.00003 -0.01056 -0.00687 -0.01743 1.02535 D29 3.08335 -0.00002 -0.01196 -0.00715 -0.01910 3.06424 D30 2.22467 0.00012 0.04993 0.02643 0.07634 2.30101 D31 -0.95649 0.00019 0.04162 0.03336 0.07496 -0.88153 D32 -1.99905 0.00008 0.05267 0.02803 0.08072 -1.91833 D33 1.10297 0.00016 0.04436 0.03495 0.07934 1.18231 D34 0.05189 0.00017 0.05012 0.02597 0.07608 0.12797 D35 -3.12927 0.00025 0.04181 0.03290 0.07470 -3.05457 D36 0.01614 0.00007 0.00462 -0.00411 0.00051 0.01665 D37 -3.11599 0.00005 0.00235 -0.00288 -0.00052 -3.11651 D38 -3.11959 0.00016 0.00525 -0.00328 0.00197 -3.11762 D39 0.03147 0.00014 0.00298 -0.00204 0.00095 0.03241 D40 -0.07774 0.00050 -0.01857 0.01453 -0.00403 -0.08178 D41 3.10603 0.00040 -0.00978 0.00712 -0.00266 3.10337 D42 3.05775 0.00040 -0.01921 0.01365 -0.00557 3.05218 D43 -0.04167 0.00030 -0.01042 0.00624 -0.00419 -0.04586 D44 0.10550 -0.00007 0.00301 -0.00734 -0.00435 0.10115 D45 3.10054 0.00025 0.00948 -0.00069 0.00878 3.10932 D46 -3.04563 -0.00005 0.00526 -0.00857 -0.00331 -3.04894 D47 -0.05059 0.00027 0.01173 -0.00192 0.00982 -0.04077 D48 -2.95714 -0.00009 0.00506 0.00169 0.00670 -2.95044 D49 0.23529 -0.00000 0.00692 0.00561 0.01252 0.24781 D50 1.17070 0.00005 0.00750 0.00252 0.01003 1.18072 D51 -1.92005 0.00014 0.00937 0.00644 0.01584 -1.90421 D52 -0.88389 -0.00001 0.00709 0.00395 0.01104 -0.87284 D53 2.30855 0.00007 0.00896 0.00787 0.01686 2.32541 D54 3.03193 0.00004 -0.00861 0.00510 -0.00352 3.02841 D55 -1.20321 0.00007 -0.01035 0.00493 -0.00542 -1.20863 D56 -1.08781 -0.00001 -0.00996 0.00446 -0.00550 -1.09331 D57 0.96024 0.00002 -0.01169 0.00428 -0.00740 0.95283 D58 0.97830 0.00002 -0.00790 0.00384 -0.00406 0.97424 D59 3.02634 0.00005 -0.00964 0.00367 -0.00596 3.02038 D60 -3.08780 0.00007 0.00158 0.00238 0.00391 -3.08389 D61 0.00570 -0.00004 -0.00027 -0.00142 -0.00165 0.00406 Item Value Threshold Converged? Maximum Force 0.001071 0.002500 YES RMS Force 0.000275 0.001667 YES Maximum Displacement 0.192539 0.010000 NO RMS Displacement 0.056830 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404376 0.000000 3 C 1.383214 2.400098 0.000000 4 C 2.420885 1.381045 2.777361 0.000000 5 C 4.408181 5.263930 3.027091 5.075845 0.000000 6 C 2.454447 2.824168 1.414357 2.454697 2.623203 7 C 2.833829 2.438309 2.442441 1.416502 3.933118 8 C 5.590360 6.419222 4.232432 6.153014 1.530343 9 C 3.802640 4.295549 2.523114 3.806279 1.532498 10 C 6.654412 7.637898 5.313568 7.504155 2.519409 11 N 4.190953 3.664201 3.701756 2.395784 4.429510 12 N 5.427555 6.242784 4.211516 6.063175 2.461490 13 O 7.823761 8.750104 6.488506 8.531088 3.712408 14 O 4.828837 5.066945 3.654202 4.277015 2.355271 15 O 6.714052 7.819304 5.430730 7.843742 2.851559 16 H 1.085617 2.169174 2.148462 3.404745 5.020547 17 H 2.164032 1.087561 3.388107 2.135166 6.324657 18 H 2.123910 3.376607 1.083546 3.860788 2.639657 19 H 3.408319 2.146511 3.865354 1.088012 6.038729 20 H 4.994114 5.814985 3.662341 5.588214 1.096887 21 H 3.936127 5.016729 2.628282 5.121025 1.090421 22 H 6.171608 6.816079 4.819915 6.331709 2.144544 23 H 4.759938 3.962018 4.498218 2.586482 5.431877 24 H 4.770183 4.473697 4.011110 3.306297 3.984163 25 H 6.391054 7.155645 5.205164 6.914356 3.348029 26 H 5.233087 6.211833 4.104170 6.258252 2.742685 27 H 8.471211 9.474601 7.151778 9.331813 4.389565 6 7 8 9 10 6 C 0.000000 7 C 1.437412 0.000000 8 C 3.754750 4.939890 0.000000 9 C 1.471492 2.522328 2.518004 0.000000 10 C 5.060999 6.335277 1.525664 3.862688 0.000000 11 N 2.444065 1.357790 5.216356 2.899120 6.662008 12 N 3.891595 4.993880 1.472462 3.025886 2.480606 13 O 6.130851 7.310706 2.380852 4.865247 1.359076 14 O 2.376875 2.864882 2.844998 1.238995 4.209161 15 O 5.412464 6.773088 2.450898 4.361947 1.212201 16 H 3.434480 3.919443 6.174604 4.670911 7.079591 17 H 3.911712 3.417035 7.477957 5.383074 8.673424 18 H 2.158809 3.426344 3.800851 2.734282 4.648300 19 H 3.435629 2.157933 7.060693 4.676158 8.455489 20 H 3.228416 4.434414 2.152730 2.123686 2.673375 21 H 2.775941 4.206045 2.156259 2.220867 2.799913 22 H 4.040373 5.003915 1.094111 2.643189 2.139516 23 H 3.353849 2.057065 6.206370 3.903650 7.655475 24 H 2.614357 2.040736 4.610685 2.506402 6.034117 25 H 4.819748 5.821416 2.054139 3.887509 2.709906 26 H 4.134771 5.346755 2.058936 3.511859 2.654045 27 H 6.903868 8.139292 3.210325 5.666569 1.877433 11 12 13 14 15 11 N 0.000000 12 N 5.362562 0.000000 13 O 7.483648 2.950672 0.000000 14 O 2.626092 3.446932 4.972949 0.000000 15 O 7.249445 3.389733 2.251317 4.898944 0.000000 16 H 5.276488 5.952431 8.272398 5.775907 7.002098 17 H 4.529536 7.240648 9.790971 6.133892 8.815093 18 H 4.591581 3.821622 5.873297 3.968120 4.615473 19 H 2.610945 6.955384 9.432186 4.941732 8.846997 20 H 4.823909 3.401184 3.890442 2.676023 2.744058 21 H 4.978219 2.694861 4.085778 3.289983 2.803363 22 H 4.987866 2.075980 2.562066 2.456707 3.184224 23 H 1.007900 6.316236 8.446798 3.557180 8.249593 24 H 1.014064 4.903763 6.769351 1.850346 6.698463 25 H 6.046540 1.018301 2.675626 4.081368 3.760627 26 H 5.928708 1.020083 3.246338 4.187851 3.274596 27 H 8.365048 3.788547 0.975602 5.837025 2.272362 16 17 18 19 20 16 H 0.000000 17 H 2.501834 0.000000 18 H 2.448801 4.275667 0.000000 19 H 4.305582 2.461888 4.948775 0.000000 20 H 5.587883 6.862335 3.280309 6.513005 0.000000 21 H 4.348176 6.014685 1.901592 6.163886 1.749720 22 H 6.880233 7.894578 4.583054 7.132461 2.520225 23 H 5.828463 4.649655 5.457975 2.362652 5.785492 24 H 5.842199 5.413802 4.733641 3.620124 4.307677 25 H 6.910005 8.139683 4.829775 7.750660 4.177612 26 H 5.582612 7.152237 3.520663 7.216202 3.692544 27 H 8.838636 10.501505 6.441771 10.263103 4.438174 21 22 23 24 25 21 H 0.000000 22 H 3.047264 0.000000 23 H 5.966301 5.926850 0.000000 24 H 4.717515 4.222676 1.763815 0.000000 25 H 3.653325 2.335740 6.960989 5.513121 0.000000 26 H 2.555765 2.931745 6.887912 5.593912 1.636113 27 H 4.631976 3.474948 9.337672 7.659458 3.523659 26 27 26 H 0.000000 27 H 3.906089 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819515 -2.063957 0.095056 2 6 0 3.977308 -1.278033 0.213852 3 6 0 1.602091 -1.434865 -0.093102 4 6 0 3.903932 0.099700 0.152597 5 6 0 -1.098948 -0.189043 -0.654877 6 6 0 1.473563 -0.028326 -0.167484 7 6 0 2.665590 0.762955 -0.029279 8 6 0 -2.245337 0.298258 0.234098 9 6 0 0.172824 0.623353 -0.388119 10 6 0 -3.581101 -0.273239 -0.231496 11 7 0 2.633772 2.120054 -0.058695 12 7 0 -1.971980 -0.037081 1.641567 13 8 0 -4.620360 0.337923 0.395807 14 8 0 0.045450 1.855490 -0.415006 15 8 0 -3.745616 -1.190344 -1.006922 16 1 0 2.878077 -3.146815 0.145595 17 1 0 4.944654 -1.753089 0.359975 18 1 0 0.714339 -2.049140 -0.186028 19 1 0 4.803737 0.702560 0.255944 20 1 0 -1.365206 -0.017229 -1.704995 21 1 0 -0.982108 -1.267317 -0.542225 22 1 0 -2.295048 1.389249 0.168169 23 1 0 3.493271 2.646132 -0.039575 24 1 0 1.740137 2.571903 -0.218616 25 1 0 -2.681912 0.381632 2.239575 26 1 0 -2.029794 -1.046286 1.778429 27 1 0 -5.425102 -0.117779 0.085122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3691413 0.2873266 0.2569685 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 959.0353463588 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.474887196 A.U. after 12 cycles Convg = 0.9195D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000901603 RMS 0.000217734 Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00270 0.00650 0.01101 0.01352 Eigenvalues --- 0.01871 0.01904 0.01913 0.01987 0.02002 Eigenvalues --- 0.02032 0.02052 0.02118 0.02166 0.02523 Eigenvalues --- 0.02763 0.03250 0.03978 0.04038 0.04305 Eigenvalues --- 0.04412 0.04896 0.05414 0.05596 0.06659 Eigenvalues --- 0.09286 0.12753 0.15537 0.15991 0.16000 Eigenvalues --- 0.16002 0.16010 0.16064 0.16116 0.16218 Eigenvalues --- 0.17104 0.17810 0.18976 0.21991 0.22476 Eigenvalues --- 0.23165 0.24101 0.24422 0.24721 0.25380 Eigenvalues --- 0.26866 0.26946 0.29675 0.34114 0.34316 Eigenvalues --- 0.34707 0.35709 0.36274 0.37729 0.38863 Eigenvalues --- 0.40057 0.42294 0.43695 0.43836 0.43930 Eigenvalues --- 0.43955 0.44012 0.44053 0.44111 0.44818 Eigenvalues --- 0.45220 0.47019 0.59721 0.61068 0.63081 Eigenvalues --- 0.73334 0.82207 0.87231 0.95824 0.98944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.26670 0.25653 -0.49922 -0.08309 0.08697 DIIS coeff's: -0.03958 0.03543 -0.02522 -0.06450 0.12577 DIIS coeff's: -0.06186 0.00208 Cosine: 0.704 > 0.500 Length: 1.111 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.07097938 RMS(Int)= 0.00126816 Iteration 2 RMS(Cart)= 0.00251464 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65389 -0.00007 -0.00045 -0.00017 -0.00060 2.65329 R2 2.61390 0.00019 -0.00008 0.00052 0.00045 2.61435 R3 2.05152 -0.00019 0.00058 -0.00012 0.00046 2.05198 R4 2.60980 0.00020 -0.00020 0.00045 0.00026 2.61006 R5 2.05519 -0.00019 0.00058 -0.00008 0.00050 2.05569 R6 2.67275 -0.00028 -0.00015 -0.00059 -0.00074 2.67201 R7 2.04761 -0.00017 0.00058 0.00002 0.00060 2.04821 R8 2.67680 0.00005 -0.00047 0.00003 -0.00045 2.67635 R9 2.05604 -0.00013 0.00048 0.00001 0.00049 2.05653 R10 2.89193 0.00002 -0.00326 0.00017 -0.00310 2.88883 R11 2.89600 0.00002 -0.00039 0.00004 -0.00035 2.89566 R12 2.07282 -0.00004 0.00112 0.00038 0.00151 2.07432 R13 2.06060 0.00017 0.00006 0.00013 0.00019 2.06078 R14 2.71632 -0.00026 -0.00030 -0.00039 -0.00070 2.71562 R15 2.78072 0.00026 0.00197 0.00226 0.00423 2.78495 R16 2.56585 -0.00013 0.00104 -0.00019 0.00085 2.56670 R17 2.88309 0.00083 -0.00272 0.00177 -0.00096 2.88213 R18 2.78255 -0.00054 0.00303 -0.00053 0.00250 2.78505 R19 2.06757 0.00008 -0.00008 -0.00015 -0.00022 2.06735 R20 2.34136 -0.00054 -0.00064 -0.00114 -0.00179 2.33958 R21 2.56828 0.00090 -0.00454 -0.00092 -0.00546 2.56282 R22 2.29073 0.00042 0.00125 0.00059 0.00184 2.29256 R23 1.90466 -0.00021 0.00013 0.00011 0.00024 1.90489 R24 1.91630 -0.00007 -0.00034 -0.00022 -0.00056 1.91575 R25 1.92431 -0.00004 0.00013 0.00008 0.00021 1.92452 R26 1.92768 -0.00003 0.00022 0.00008 0.00030 1.92798 R27 1.84362 0.00035 -0.00044 0.00107 0.00062 1.84424 A1 2.07441 0.00005 -0.00009 0.00019 0.00008 2.07449 A2 2.10574 -0.00000 0.00009 0.00008 0.00018 2.10592 A3 2.10303 -0.00005 -0.00001 -0.00027 -0.00026 2.10277 A4 2.10683 -0.00019 0.00011 -0.00043 -0.00034 2.10649 A5 2.09463 0.00004 0.00008 0.00011 0.00020 2.09483 A6 2.08171 0.00015 -0.00019 0.00032 0.00014 2.08186 A7 2.14055 0.00006 -0.00008 0.00008 -0.00004 2.14051 A8 2.06569 -0.00026 0.00037 -0.00118 -0.00078 2.06491 A9 2.07695 0.00020 -0.00031 0.00110 0.00082 2.07776 A10 2.11677 0.00000 0.00017 0.00003 0.00015 2.11693 A11 2.09973 -0.00004 0.00017 -0.00015 0.00004 2.09977 A12 2.06661 0.00004 -0.00034 0.00016 -0.00016 2.06645 A13 1.93023 -0.00059 0.00568 0.00051 0.00616 1.93639 A14 1.90119 0.00010 0.00161 0.00158 0.00313 1.90433 A15 1.91254 0.00021 -0.00169 -0.00075 -0.00243 1.91011 A16 1.85986 0.00032 -0.00101 0.00234 0.00128 1.86114 A17 2.00127 0.00010 -0.00235 -0.00221 -0.00456 1.99671 A18 1.85439 -0.00012 -0.00230 -0.00125 -0.00353 1.85086 A19 2.05673 -0.00002 0.00025 -0.00007 0.00011 2.05683 A20 2.12779 -0.00008 0.00037 -0.00007 0.00034 2.12813 A21 2.09865 0.00011 -0.00063 0.00012 -0.00047 2.09817 A22 2.07096 0.00010 -0.00011 0.00029 0.00010 2.07106 A23 2.08434 -0.00007 -0.00019 -0.00057 -0.00072 2.08362 A24 2.12786 -0.00004 0.00035 0.00025 0.00064 2.12849 A25 1.93832 0.00016 -0.00062 0.00094 0.00031 1.93863 A26 1.92162 -0.00011 -0.00120 -0.00036 -0.00155 1.92007 A27 1.89289 -0.00004 0.00150 0.00105 0.00252 1.89541 A28 1.94866 -0.00012 -0.00084 -0.00170 -0.00255 1.94611 A29 1.89162 -0.00003 0.00311 0.00005 0.00314 1.89476 A30 1.86829 0.00013 -0.00178 0.00007 -0.00171 1.86657 A31 2.12339 0.00034 -0.00304 -0.00196 -0.00509 2.11831 A32 2.02427 0.00010 0.00386 0.00291 0.00668 2.03094 A33 2.13477 -0.00044 -0.00096 -0.00101 -0.00206 2.13271 A34 1.93927 -0.00015 0.00106 0.00108 0.00209 1.94136 A35 2.21110 -0.00027 -0.00063 -0.00159 -0.00228 2.20882 A36 2.13140 0.00043 -0.00033 0.00064 0.00025 2.13165 A37 2.09589 -0.00010 0.00027 0.00018 0.00029 2.09618 A38 2.05943 0.00011 0.00345 0.00033 0.00362 2.06305 A39 2.11988 0.00002 -0.00202 0.00029 -0.00189 2.11799 A40 1.91587 0.00030 -0.00182 0.00092 -0.00091 1.91496 A41 1.92094 -0.00015 -0.00073 -0.00055 -0.00128 1.91966 A42 1.86346 -0.00002 -0.00087 0.00057 -0.00032 1.86314 A43 1.84806 0.00074 -0.00363 0.00447 0.00084 1.84890 D1 0.00693 0.00000 -0.00017 -0.00200 -0.00217 0.00476 D2 -3.13917 0.00005 0.00027 -0.00110 -0.00083 -3.14000 D3 -3.13917 0.00003 -0.00069 -0.00027 -0.00095 -3.14012 D4 -0.00208 0.00008 -0.00025 0.00063 0.00039 -0.00169 D5 -0.00309 -0.00001 0.00059 0.00069 0.00129 -0.00180 D6 3.13916 -0.00004 0.00078 -0.00119 -0.00040 3.13876 D7 -3.14018 -0.00004 0.00111 -0.00104 0.00007 -3.14011 D8 0.00206 -0.00007 0.00130 -0.00292 -0.00162 0.00045 D9 0.00146 0.00000 0.00069 -0.00127 -0.00060 0.00086 D10 3.13028 0.00008 0.00065 0.00242 0.00308 3.13336 D11 -3.13567 -0.00005 0.00025 -0.00217 -0.00193 -3.13759 D12 -0.00685 0.00003 0.00021 0.00153 0.00175 -0.00509 D13 -0.00874 0.00001 -0.00147 0.00371 0.00226 -0.00649 D14 3.12539 -0.00009 -0.00328 0.00220 -0.00107 3.12432 D15 3.13219 0.00004 -0.00166 0.00561 0.00395 3.13615 D16 -0.01686 -0.00005 -0.00347 0.00410 0.00063 -0.01623 D17 -0.01340 -0.00000 -0.00153 0.00571 0.00417 -0.00923 D18 3.11997 0.00002 0.00369 0.00313 0.00681 3.12678 D19 3.14073 -0.00008 -0.00155 0.00209 0.00055 3.14128 D20 -0.00909 -0.00006 0.00368 -0.00049 0.00320 -0.00589 D21 2.91825 0.00010 -0.01014 -0.00529 -0.01543 2.90282 D22 -1.19748 -0.00002 -0.01252 -0.00707 -0.01958 -1.21706 D23 0.84140 0.00006 -0.01449 -0.00658 -0.02105 0.82035 D24 0.87980 -0.00001 -0.01307 -0.00936 -0.02244 0.85735 D25 3.04725 -0.00013 -0.01544 -0.01114 -0.02660 3.02066 D26 -1.19704 -0.00005 -0.01741 -0.01065 -0.02807 -1.22511 D27 -1.14210 -0.00004 -0.01028 -0.00834 -0.01863 -1.16073 D28 1.02535 -0.00016 -0.01266 -0.01012 -0.02278 1.00258 D29 3.06424 -0.00008 -0.01462 -0.00963 -0.02425 3.03999 D30 2.30101 0.00015 0.06163 0.03296 0.09460 2.39561 D31 -0.88153 -0.00001 0.05230 0.03118 0.08345 -0.79808 D32 -1.91833 0.00014 0.06595 0.03650 0.10248 -1.81585 D33 1.18231 -0.00001 0.05662 0.03472 0.09133 1.27364 D34 0.12797 0.00026 0.06110 0.03526 0.09637 0.22434 D35 -3.05457 0.00011 0.05176 0.03348 0.08522 -2.96935 D36 0.01665 -0.00000 0.00188 -0.00677 -0.00489 0.01176 D37 -3.11651 -0.00002 -0.00349 -0.00412 -0.00760 -3.12410 D38 -3.11762 0.00009 0.00366 -0.00528 -0.00163 -3.11924 D39 0.03241 0.00007 -0.00171 -0.00263 -0.00433 0.02808 D40 -0.08178 0.00043 -0.00663 0.01590 0.00930 -0.07248 D41 3.10337 0.00058 0.00323 0.01770 0.02091 3.12428 D42 3.05218 0.00033 -0.00847 0.01435 0.00590 3.05808 D43 -0.04586 0.00048 0.00138 0.01616 0.01751 -0.02835 D44 0.10115 -0.00011 -0.00277 -0.00881 -0.01159 0.08955 D45 3.10932 0.00011 0.00837 -0.00209 0.00628 3.11560 D46 -3.04894 -0.00009 0.00262 -0.01148 -0.00886 -3.05781 D47 -0.04077 0.00013 0.01376 -0.00476 0.00902 -0.03176 D48 -2.95044 0.00004 0.00716 0.00536 0.01250 -2.93795 D49 0.24781 -0.00009 0.00831 0.00287 0.01117 0.25898 D50 1.18072 0.00014 0.00975 0.00637 0.01612 1.19684 D51 -1.90421 0.00001 0.01089 0.00388 0.01479 -1.88942 D52 -0.87284 0.00007 0.01051 0.00724 0.01775 -0.85509 D53 2.32541 -0.00006 0.01165 0.00475 0.01642 2.34183 D54 3.02841 -0.00002 -0.00442 0.00562 0.00119 3.02960 D55 -1.20863 0.00005 -0.00704 0.00654 -0.00049 -1.20912 D56 -1.09331 0.00002 -0.00668 0.00537 -0.00132 -1.09463 D57 0.95283 0.00009 -0.00930 0.00629 -0.00301 0.94983 D58 0.97424 0.00001 -0.00451 0.00452 0.00000 0.97424 D59 3.02038 0.00007 -0.00713 0.00544 -0.00168 3.01870 D60 -3.08389 -0.00003 0.00129 -0.00047 0.00078 -3.08311 D61 0.00406 0.00006 0.00010 0.00180 0.00194 0.00600 Item Value Threshold Converged? Maximum Force 0.000902 0.002500 YES RMS Force 0.000218 0.001667 YES Maximum Displacement 0.255162 0.010000 NO RMS Displacement 0.070721 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404060 0.000000 3 C 1.383452 2.400088 0.000000 4 C 2.420492 1.381182 2.776915 0.000000 5 C 4.403980 5.260799 3.022583 5.073676 0.000000 6 C 2.454283 2.824094 1.413964 2.454248 2.621251 7 C 2.833450 2.438323 2.441866 1.416265 3.931856 8 C 5.654462 6.473986 4.290786 6.191615 1.528705 9 C 3.804820 4.297707 2.524979 3.807746 1.532315 10 C 6.697317 7.673504 5.350781 7.527357 2.517907 11 N 4.191076 3.664340 3.701916 2.395457 4.430573 12 N 5.584548 6.381454 4.350358 6.165605 2.459875 13 O 7.896654 8.812034 6.548991 8.571368 3.707977 14 O 4.828668 5.066175 3.654211 4.275309 2.359167 15 O 6.715360 7.819581 5.431856 7.842781 2.850033 16 H 1.085860 2.169200 2.148721 3.404757 5.015559 17 H 2.164089 1.087826 3.388452 2.135596 6.321669 18 H 2.123903 3.376525 1.083866 3.860651 2.634464 19 H 3.408232 2.146876 3.865174 1.088270 6.037162 20 H 4.911485 5.747461 3.584949 5.543381 1.097685 21 H 3.937704 5.017693 2.628568 5.120387 1.090519 22 H 6.220315 6.856979 4.863434 6.358633 2.144890 23 H 4.759620 3.961574 4.498348 2.585828 5.434037 24 H 4.773178 4.475776 4.014698 3.307211 3.990345 25 H 6.563087 7.310490 5.350545 7.028067 3.346255 26 H 5.413320 6.368533 4.261475 6.372406 2.740460 27 H 8.532199 9.525960 7.201582 9.364339 4.385899 6 7 8 9 10 6 C 0.000000 7 C 1.437042 0.000000 8 C 3.789463 4.965857 0.000000 9 C 1.473730 2.523614 2.521865 0.000000 10 C 5.080507 6.349241 1.525158 3.862797 0.000000 11 N 2.444557 1.358238 5.222710 2.900275 6.663340 12 N 3.976392 5.064979 1.473787 3.041952 2.479125 13 O 6.161607 7.333762 2.379804 4.863431 1.356186 14 O 2.376744 2.863358 2.822647 1.238050 4.195472 15 O 5.412412 6.771829 2.449893 4.360229 1.213172 16 H 3.434401 3.919309 6.246900 4.673045 7.130385 17 H 3.911903 3.417296 7.536596 5.385496 8.712724 18 H 2.159224 3.426378 3.868032 2.736604 4.693565 19 H 3.435331 2.157829 7.094168 4.677455 8.475322 20 H 3.187981 4.407655 2.154196 2.125075 2.665643 21 H 2.774110 4.203925 2.153120 2.217658 2.805369 22 H 4.065104 5.020504 1.093994 2.642333 2.141310 23 H 3.354626 2.057740 6.210834 3.905568 7.655303 24 H 2.618460 2.043052 4.602700 2.510800 6.027736 25 H 4.906984 5.897831 2.054769 3.901918 2.707986 26 H 4.225594 5.424663 2.059347 3.530129 2.649853 27 H 6.928282 8.157214 3.209710 5.664527 1.875737 11 12 13 14 15 11 N 0.000000 12 N 5.389187 0.000000 13 O 7.483673 2.957648 0.000000 14 O 2.624595 3.411035 4.945302 0.000000 15 O 7.248164 3.382284 2.249736 4.898790 0.000000 16 H 5.276873 6.127906 8.359865 5.776050 7.003891 17 H 4.529729 7.388959 9.860418 6.133271 8.815754 18 H 4.592546 3.973179 5.944480 3.969655 4.618012 19 H 2.610084 7.047318 9.467069 4.939613 8.845744 20 H 4.827095 3.401285 3.879859 2.719551 2.731250 21 H 4.975524 2.680196 4.088720 3.286600 2.811072 22 H 4.986601 2.075765 2.558166 2.428921 3.189507 23 H 1.008025 6.340238 8.443551 3.556195 8.248424 24 H 1.013769 4.894385 6.751880 1.851770 6.700413 25 H 6.073770 1.018412 2.684692 4.039698 3.753501 26 H 5.960793 1.020243 3.253589 4.158725 3.260340 27 H 8.364082 3.792687 0.975931 5.815292 2.271153 16 17 18 19 20 16 H 0.000000 17 H 2.502134 0.000000 18 H 2.448331 4.275797 0.000000 19 H 4.305944 2.462461 4.948907 0.000000 20 H 5.493446 6.790841 3.189157 6.476299 0.000000 21 H 4.350511 6.016445 1.902930 6.163195 1.748115 22 H 6.936096 7.938824 4.633378 7.154553 2.534987 23 H 5.828366 4.648995 5.458910 2.360912 5.791193 24 H 5.845496 5.415585 4.738426 3.619430 4.337452 25 H 7.105750 8.308537 4.986414 7.854341 4.178924 26 H 5.787899 7.320832 3.698457 7.319502 3.684289 27 H 8.912996 10.559723 6.501135 10.291120 4.425596 21 22 23 24 25 21 H 0.000000 22 H 3.045378 0.000000 23 H 5.965859 5.922249 0.000000 24 H 4.718377 4.207003 1.762731 0.000000 25 H 3.640645 2.334679 6.984801 5.497885 0.000000 26 H 2.540102 2.931153 6.919030 5.590882 1.636137 27 H 4.637419 3.473684 9.333793 7.645124 3.529013 26 27 26 H 0.000000 27 H 3.909335 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868718 -2.050712 0.127891 2 6 0 4.015939 -1.245663 0.212543 3 6 0 1.638455 -1.443438 -0.049902 4 6 0 3.920197 0.129466 0.125836 5 6 0 -1.090005 -0.254124 -0.576253 6 6 0 1.487256 -0.041018 -0.148153 7 6 0 2.669332 0.770157 -0.049261 8 6 0 -2.268079 0.311127 0.217203 9 6 0 0.171404 0.588257 -0.358930 10 6 0 -3.585595 -0.302382 -0.245253 11 7 0 2.618077 2.125964 -0.112266 12 7 0 -2.051465 0.101523 1.659837 13 8 0 -4.646654 0.369423 0.266675 14 8 0 0.030964 1.816391 -0.427715 15 8 0 -3.719554 -1.294781 -0.930078 16 1 0 2.944443 -3.131690 0.197486 17 1 0 4.993082 -1.703316 0.350781 18 1 0 0.759075 -2.073508 -0.116750 19 1 0 4.812611 0.747884 0.199913 20 1 0 -1.321135 -0.203116 -1.648116 21 1 0 -0.970371 -1.312828 -0.343735 22 1 0 -2.311400 1.392163 0.055006 23 1 0 3.470102 2.664637 -0.112552 24 1 0 1.716457 2.564952 -0.260916 25 1 0 -2.783616 0.571608 2.189117 26 1 0 -2.119686 -0.891892 1.882025 27 1 0 -5.439628 -0.115596 -0.030632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3792725 0.2851241 0.2544156 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 957.9504828963 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.474972307 A.U. after 13 cycles Convg = 0.4867D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002683412 RMS 0.000341346 Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00267 0.00622 0.00965 0.01353 Eigenvalues --- 0.01876 0.01910 0.01952 0.01987 0.02002 Eigenvalues --- 0.02032 0.02053 0.02117 0.02217 0.02739 Eigenvalues --- 0.02901 0.03367 0.03978 0.04042 0.04314 Eigenvalues --- 0.04405 0.04931 0.05451 0.05656 0.06685 Eigenvalues --- 0.09374 0.12800 0.15734 0.15998 0.16001 Eigenvalues --- 0.16003 0.16029 0.16066 0.16104 0.16494 Eigenvalues --- 0.17206 0.17820 0.18977 0.22023 0.22518 Eigenvalues --- 0.23447 0.24367 0.24466 0.25195 0.25323 Eigenvalues --- 0.26922 0.27539 0.29656 0.34131 0.34354 Eigenvalues --- 0.34684 0.35614 0.36518 0.37554 0.38555 Eigenvalues --- 0.40089 0.42470 0.43697 0.43841 0.43953 Eigenvalues --- 0.43998 0.44016 0.44051 0.44136 0.44849 Eigenvalues --- 0.46400 0.47366 0.60146 0.61073 0.63149 Eigenvalues --- 0.73602 0.83083 0.95141 0.98672 1.16930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.55747 1.07713 -0.19269 -0.42627 -0.06804 DIIS coeff's: 0.06927 -0.01884 0.01771 -0.02925 -0.05131 DIIS coeff's: 0.13972 -0.07886 0.00397 Cosine: 0.420 > 0.000 Length: 1.142 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.05984407 RMS(Int)= 0.00094575 Iteration 2 RMS(Cart)= 0.00186444 RMS(Int)= 0.00004595 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00004595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65329 0.00007 -0.00037 -0.00018 -0.00054 2.65275 R2 2.61435 0.00013 -0.00021 0.00060 0.00040 2.61474 R3 2.05198 -0.00036 0.00060 -0.00017 0.00043 2.05241 R4 2.61006 0.00015 -0.00031 0.00048 0.00018 2.61023 R5 2.05569 -0.00037 0.00059 -0.00013 0.00046 2.05615 R6 2.67201 -0.00010 -0.00002 -0.00054 -0.00057 2.67144 R7 2.04821 -0.00033 0.00052 -0.00002 0.00050 2.04871 R8 2.67635 0.00019 -0.00048 0.00011 -0.00038 2.67598 R9 2.05653 -0.00030 0.00050 -0.00004 0.00046 2.05699 R10 2.88883 0.00037 -0.00282 0.00010 -0.00272 2.88612 R11 2.89566 0.00009 -0.00026 0.00003 -0.00023 2.89542 R12 2.07432 -0.00019 0.00074 0.00048 0.00123 2.07555 R13 2.06078 0.00023 0.00000 0.00017 0.00017 2.06095 R14 2.71562 0.00000 -0.00021 -0.00037 -0.00059 2.71503 R15 2.78495 -0.00044 0.00128 0.00258 0.00386 2.78880 R16 2.56670 -0.00058 0.00098 -0.00028 0.00069 2.56739 R17 2.88213 0.00090 -0.00248 0.00191 -0.00056 2.88157 R18 2.78505 -0.00091 0.00265 -0.00072 0.00193 2.78699 R19 2.06735 -0.00002 0.00003 -0.00019 -0.00016 2.06719 R20 2.33958 0.00009 -0.00031 -0.00127 -0.00157 2.33800 R21 2.56282 0.00268 -0.00332 -0.00104 -0.00436 2.55846 R22 2.29256 -0.00040 0.00071 0.00074 0.00145 2.29402 R23 1.90489 -0.00033 0.00011 0.00014 0.00024 1.90514 R24 1.91575 -0.00010 -0.00023 -0.00018 -0.00041 1.91533 R25 1.92452 -0.00009 0.00008 0.00007 0.00015 1.92467 R26 1.92798 -0.00007 0.00016 0.00008 0.00024 1.92822 R27 1.84424 0.00010 -0.00058 0.00123 0.00065 1.84489 A1 2.07449 0.00005 -0.00016 0.00023 0.00006 2.07455 A2 2.10592 -0.00001 0.00008 0.00006 0.00015 2.10607 A3 2.10277 -0.00005 0.00007 -0.00029 -0.00020 2.10256 A4 2.10649 -0.00013 0.00020 -0.00048 -0.00030 2.10619 A5 2.09483 0.00002 0.00006 0.00012 0.00019 2.09502 A6 2.08186 0.00011 -0.00026 0.00037 0.00012 2.08198 A7 2.14051 0.00008 -0.00005 0.00010 0.00002 2.14053 A8 2.06491 -0.00023 0.00064 -0.00144 -0.00078 2.06413 A9 2.07776 0.00015 -0.00061 0.00135 0.00076 2.07852 A10 2.11693 0.00001 0.00016 0.00003 0.00015 2.11707 A11 2.09977 -0.00006 0.00024 -0.00022 0.00004 2.09982 A12 2.06645 0.00005 -0.00042 0.00023 -0.00017 2.06628 A13 1.93639 -0.00101 0.00401 0.00068 0.00465 1.94104 A14 1.90433 0.00011 0.00092 0.00168 0.00253 1.90685 A15 1.91011 0.00039 -0.00108 -0.00087 -0.00193 1.90818 A16 1.86114 0.00053 -0.00177 0.00314 0.00128 1.86242 A17 1.99671 0.00015 -0.00085 -0.00299 -0.00383 1.99289 A18 1.85086 -0.00011 -0.00128 -0.00141 -0.00267 1.84818 A19 2.05683 -0.00006 0.00020 -0.00015 -0.00001 2.05683 A20 2.12813 -0.00045 0.00049 0.00003 0.00054 2.12867 A21 2.09817 0.00051 -0.00069 0.00010 -0.00056 2.09761 A22 2.07106 0.00005 -0.00016 0.00035 0.00012 2.07119 A23 2.08362 -0.00013 -0.00003 -0.00060 -0.00061 2.08301 A24 2.12849 0.00007 0.00024 0.00023 0.00050 2.12899 A25 1.93863 0.00029 -0.00085 0.00100 0.00014 1.93877 A26 1.92007 -0.00023 -0.00100 -0.00045 -0.00143 1.91863 A27 1.89541 -0.00008 0.00102 0.00120 0.00218 1.89759 A28 1.94611 -0.00010 0.00011 -0.00210 -0.00200 1.94411 A29 1.89476 -0.00011 0.00237 0.00022 0.00256 1.89733 A30 1.86657 0.00023 -0.00151 0.00019 -0.00133 1.86524 A31 2.11831 0.00024 -0.00156 -0.00240 -0.00403 2.11428 A32 2.03094 -0.00028 0.00203 0.00345 0.00541 2.03636 A33 2.13271 0.00004 -0.00040 -0.00111 -0.00157 2.13114 A34 1.94136 -0.00030 0.00037 0.00118 0.00149 1.94285 A35 2.20882 -0.00006 0.00007 -0.00192 -0.00191 2.20691 A36 2.13165 0.00036 -0.00048 0.00087 0.00033 2.13198 A37 2.09618 -0.00004 0.00024 0.00019 0.00018 2.09636 A38 2.06305 -0.00025 0.00304 0.00002 0.00281 2.06586 A39 2.11799 0.00030 -0.00191 0.00062 -0.00155 2.11644 A40 1.91496 0.00038 -0.00160 0.00107 -0.00054 1.91442 A41 1.91966 -0.00017 -0.00036 -0.00078 -0.00116 1.91850 A42 1.86314 -0.00002 -0.00091 0.00071 -0.00022 1.86292 A43 1.84890 0.00070 -0.00473 0.00522 0.00049 1.84939 D1 0.00476 -0.00002 0.00015 -0.00260 -0.00245 0.00231 D2 -3.14000 0.00001 0.00027 -0.00128 -0.00100 -3.14100 D3 -3.14012 0.00002 -0.00015 -0.00097 -0.00112 -3.14124 D4 -0.00169 0.00005 -0.00003 0.00035 0.00032 -0.00137 D5 -0.00180 0.00002 0.00120 0.00059 0.00179 -0.00001 D6 3.13876 -0.00005 0.00169 -0.00193 -0.00023 3.13852 D7 -3.14011 -0.00002 0.00150 -0.00104 0.00046 -3.13965 D8 0.00045 -0.00009 0.00199 -0.00355 -0.00156 -0.00111 D9 0.00086 -0.00001 0.00026 -0.00096 -0.00072 0.00014 D10 3.13336 0.00006 -0.00004 0.00309 0.00307 3.13643 D11 -3.13759 -0.00004 0.00013 -0.00227 -0.00215 -3.13974 D12 -0.00509 0.00003 -0.00016 0.00178 0.00164 -0.00345 D13 -0.00649 0.00001 -0.00283 0.00476 0.00195 -0.00454 D14 3.12432 -0.00003 -0.00357 0.00292 -0.00064 3.12368 D15 3.13615 0.00008 -0.00333 0.00730 0.00398 3.14013 D16 -0.01623 0.00004 -0.00407 0.00546 0.00140 -0.01483 D17 -0.00923 0.00004 -0.00187 0.00636 0.00447 -0.00476 D18 3.12678 0.00001 0.00278 0.00389 0.00666 3.13344 D19 3.14128 -0.00002 -0.00166 0.00239 0.00075 -3.14115 D20 -0.00589 -0.00006 0.00300 -0.00008 0.00294 -0.00295 D21 2.90282 0.00011 -0.00541 -0.00647 -0.01187 2.89095 D22 -1.21706 0.00003 -0.00660 -0.00877 -0.01534 -1.23240 D23 0.82035 0.00013 -0.00841 -0.00810 -0.01649 0.80386 D24 0.85735 -0.00000 -0.00599 -0.01173 -0.01774 0.83961 D25 3.02066 -0.00009 -0.00717 -0.01403 -0.02121 2.99944 D26 -1.22511 0.00001 -0.00899 -0.01336 -0.02236 -1.24748 D27 -1.16073 -0.00015 -0.00437 -0.01050 -0.01488 -1.17561 D28 1.00258 -0.00023 -0.00556 -0.01280 -0.01835 0.98422 D29 3.03999 -0.00013 -0.00737 -0.01213 -0.01950 3.02049 D30 2.39561 0.00004 0.03848 0.04075 0.07923 2.47485 D31 -0.79808 0.00016 0.03602 0.03937 0.07534 -0.72274 D32 -1.81585 -0.00007 0.04056 0.04503 0.08564 -1.73021 D33 1.27364 0.00005 0.03810 0.04365 0.08175 1.35539 D34 0.22434 0.00023 0.03732 0.04368 0.08103 0.30537 D35 -2.96935 0.00035 0.03487 0.04230 0.07714 -2.89221 D36 0.01176 -0.00004 0.00307 -0.00806 -0.00498 0.00678 D37 -3.12410 -0.00001 -0.00172 -0.00553 -0.00723 -3.13133 D38 -3.11924 0.00001 0.00380 -0.00625 -0.00245 -3.12169 D39 0.02808 0.00004 -0.00099 -0.00372 -0.00470 0.02338 D40 -0.07248 0.00051 -0.00861 0.02086 0.01229 -0.06019 D41 3.12428 0.00040 -0.00595 0.02219 0.01620 3.14047 D42 3.05808 0.00046 -0.00936 0.01897 0.00965 3.06773 D43 -0.02835 0.00035 -0.00670 0.02030 0.01355 -0.01479 D44 0.08955 -0.00015 0.00032 -0.01152 -0.01122 0.07833 D45 3.11560 -0.00006 0.00699 -0.00344 0.00355 3.11916 D46 -3.05781 -0.00018 0.00511 -0.01407 -0.00896 -3.06677 D47 -0.03176 -0.00009 0.01179 -0.00599 0.00582 -0.02594 D48 -2.93795 -0.00006 0.00275 0.00650 0.00922 -2.92872 D49 0.25898 -0.00003 0.00716 0.00384 0.01098 0.26996 D50 1.19684 0.00009 0.00454 0.00786 0.01240 1.20924 D51 -1.88942 0.00012 0.00895 0.00519 0.01416 -1.87526 D52 -0.85509 -0.00005 0.00490 0.00872 0.01362 -0.84148 D53 2.34183 -0.00002 0.00931 0.00605 0.01538 2.35721 D54 3.02960 -0.00011 -0.00514 0.00627 0.00112 3.03073 D55 -1.20912 -0.00001 -0.00746 0.00730 -0.00014 -1.20927 D56 -1.09463 0.00003 -0.00687 0.00577 -0.00111 -1.09574 D57 0.94983 0.00013 -0.00918 0.00680 -0.00238 0.94745 D58 0.97424 -0.00002 -0.00492 0.00497 0.00005 0.97429 D59 3.01870 0.00008 -0.00723 0.00601 -0.00122 3.01748 D60 -3.08311 0.00004 0.00252 -0.00039 0.00210 -3.08101 D61 0.00600 -0.00001 -0.00173 0.00203 0.00034 0.00633 Item Value Threshold Converged? Maximum Force 0.002683 0.002500 NO RMS Force 0.000341 0.001667 YES Maximum Displacement 0.221608 0.010000 NO RMS Displacement 0.059662 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403775 0.000000 3 C 1.383662 2.400064 0.000000 4 C 2.420118 1.381276 2.776486 0.000000 5 C 4.401242 5.258890 3.019492 5.072376 0.000000 6 C 2.454216 2.824098 1.413665 2.453898 2.619940 7 C 2.833111 2.438332 2.441339 1.416065 3.931103 8 C 5.703752 6.515347 4.335919 6.219956 1.527268 9 C 3.806981 4.299755 2.526894 3.809080 1.532191 10 C 6.727021 7.697717 5.376710 7.542627 2.516597 11 N 4.191130 3.664425 3.701990 2.395170 4.431500 12 N 5.712066 6.492078 4.463623 6.245072 2.458284 13 O 7.947405 8.854296 6.591418 8.597887 3.704260 14 O 4.828725 5.065753 3.654408 4.274106 2.362270 15 O 6.712011 7.816403 5.428924 7.839999 2.848934 16 H 1.086086 2.169221 2.148975 3.404743 5.012238 17 H 2.164148 1.088069 3.388756 2.135954 6.319953 18 H 2.123822 3.376387 1.084133 3.860477 2.630929 19 H 3.408143 2.147189 3.864993 1.088513 6.036331 20 H 4.839023 5.689853 3.516105 5.506495 1.098335 21 H 3.947669 5.024757 2.637686 5.123520 1.090608 22 H 6.254904 6.885375 4.894685 6.376623 2.145181 23 H 4.759264 3.961104 4.498394 2.585205 5.436070 24 H 4.775521 4.477387 4.017509 3.307880 3.995142 25 H 6.700704 7.432142 5.467691 7.115102 3.344650 26 H 5.561236 6.494909 4.391051 6.461868 2.738151 27 H 8.572637 9.559325 7.234853 9.384680 4.382869 6 7 8 9 10 6 C 0.000000 7 C 1.436731 0.000000 8 C 3.815770 4.984560 0.000000 9 C 1.475771 2.524714 2.524601 0.000000 10 C 5.093828 6.358194 1.524860 3.862650 0.000000 11 N 2.444937 1.358604 5.225804 2.901073 6.663338 12 N 4.043966 5.119060 1.474811 3.053972 2.478027 13 O 6.182638 7.348428 2.378903 4.861575 1.353877 14 O 2.376845 2.862310 2.803413 1.237218 4.185255 15 O 5.410617 6.769749 2.449128 4.359001 1.213942 16 H 3.434422 3.919196 6.302927 4.675219 7.165755 17 H 3.912150 3.417527 7.580929 5.387786 8.739506 18 H 2.159646 3.426402 3.921049 2.739053 4.725761 19 H 3.435111 2.157742 7.118192 4.678588 8.488045 20 H 3.153085 4.386237 2.155279 2.126412 2.659523 21 H 2.776239 4.204163 2.150513 2.214987 2.809642 22 H 4.082613 5.031332 1.093908 2.641679 2.142875 23 H 3.355269 2.058280 6.212207 3.907079 7.654217 24 H 2.621689 2.044872 4.595137 2.514035 6.022928 25 H 4.975855 5.955350 2.055361 3.912761 2.706698 26 H 4.298550 5.484391 2.059551 3.543595 2.646468 27 H 6.944176 8.168006 3.209166 5.662658 1.874318 11 12 13 14 15 11 N 0.000000 12 N 5.405390 0.000000 13 O 7.481703 2.962896 0.000000 14 O 2.623462 3.375955 4.924064 0.000000 15 O 7.247491 3.375416 2.248548 4.900547 0.000000 16 H 5.277166 6.271894 8.421190 5.776366 6.999846 17 H 4.529866 7.507494 9.907866 6.132982 8.812558 18 H 4.593353 4.099504 5.995491 3.971191 4.615112 19 H 2.609328 7.117222 9.489344 4.938031 8.843179 20 H 4.832025 3.400924 3.871650 2.758253 2.722027 21 H 4.972811 2.668093 4.090769 3.281298 2.816797 22 H 4.984282 2.075595 2.555326 2.407365 3.194267 23 H 1.008154 6.353091 8.438868 3.555656 8.248331 24 H 1.013551 4.881505 6.738244 1.852999 6.703330 25 H 6.089999 1.018492 2.691781 4.000513 3.747005 26 H 5.980959 1.020369 3.258848 4.128798 3.247354 27 H 8.361961 3.795281 0.976275 5.799598 2.270158 16 17 18 19 20 16 H 0.000000 17 H 2.502400 0.000000 18 H 2.447847 4.275850 0.000000 19 H 4.306252 2.462948 4.948983 0.000000 20 H 5.409952 6.729996 3.105767 6.447075 0.000000 21 H 4.362603 6.024507 1.917549 6.165440 1.746944 22 H 6.976048 7.969536 4.670400 7.168725 2.546812 23 H 5.828206 4.648327 5.459691 2.359312 5.799203 24 H 5.848108 5.416970 4.742316 3.618775 4.364339 25 H 7.263663 8.441295 5.115388 7.932099 4.179723 26 H 5.958104 7.457127 3.847808 7.398891 3.676981 27 H 8.962617 10.597609 6.541669 10.308092 4.416130 21 22 23 24 25 21 H 0.000000 22 H 3.043724 0.000000 23 H 5.964864 5.917227 0.000000 24 H 4.716800 4.194994 1.761888 0.000000 25 H 3.630165 2.334001 6.996779 5.480481 0.000000 26 H 2.527054 2.930621 6.937008 5.582258 1.636168 27 H 4.641321 3.473183 9.329439 7.634738 3.532662 26 27 26 H 0.000000 27 H 3.910768 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905730 -2.040713 0.148388 2 6 0 4.044428 -1.221977 0.208600 3 6 0 1.666066 -1.449432 -0.019365 4 6 0 3.931601 0.150792 0.105177 5 6 0 -1.083435 -0.300581 -0.506923 6 6 0 1.497599 -0.050452 -0.133044 7 6 0 2.671686 0.774728 -0.063820 8 6 0 -2.285262 0.322268 0.200338 9 6 0 0.170414 0.562857 -0.333874 10 6 0 -3.587194 -0.328298 -0.254562 11 7 0 2.605681 2.128889 -0.151549 12 7 0 -2.115901 0.222035 1.661959 13 8 0 -4.662987 0.383269 0.156931 14 8 0 0.019826 1.786906 -0.432538 15 8 0 -3.697817 -1.378016 -0.854152 16 1 0 2.994536 -3.120078 0.230045 17 1 0 5.028745 -1.666802 0.339538 18 1 0 0.793506 -2.091046 -0.067475 19 1 0 4.818045 0.780352 0.157456 20 1 0 -1.284732 -0.352482 -1.585406 21 1 0 -0.964418 -1.332713 -0.175313 22 1 0 -2.322058 1.388218 -0.042626 23 1 0 3.451885 2.676745 -0.164492 24 1 0 1.698604 2.558670 -0.292212 25 1 0 -2.864766 0.729652 2.129774 26 1 0 -2.193633 -0.752262 1.954971 27 1 0 -5.446148 -0.127151 -0.124568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3861388 0.2836927 0.2524809 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 957.1994967963 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475042828 A.U. after 13 cycles Convg = 0.4883D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004135309 RMS 0.000516155 Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00315 0.00639 0.00912 0.01353 Eigenvalues --- 0.01876 0.01914 0.01945 0.01991 0.02001 Eigenvalues --- 0.02032 0.02053 0.02110 0.02198 0.02717 Eigenvalues --- 0.02840 0.03307 0.03979 0.04052 0.04324 Eigenvalues --- 0.04392 0.04935 0.05442 0.05648 0.06687 Eigenvalues --- 0.09436 0.12901 0.15729 0.15998 0.16001 Eigenvalues --- 0.16003 0.16041 0.16065 0.16134 0.16526 Eigenvalues --- 0.17119 0.17836 0.18955 0.22021 0.22525 Eigenvalues --- 0.23447 0.24347 0.24446 0.25071 0.25359 Eigenvalues --- 0.26895 0.27387 0.30331 0.34174 0.34353 Eigenvalues --- 0.34787 0.35859 0.36487 0.38156 0.38391 Eigenvalues --- 0.40000 0.42476 0.43698 0.43841 0.43956 Eigenvalues --- 0.43988 0.44024 0.44052 0.44147 0.44840 Eigenvalues --- 0.46370 0.51591 0.60423 0.61107 0.63124 Eigenvalues --- 0.73596 0.83179 0.95138 0.98727 1.61456 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.533 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79668 0.81979 -0.61648 Cosine: 0.941 > 0.840 Length: 1.182 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.09949362 RMS(Int)= 0.00279860 Iteration 2 RMS(Cart)= 0.00574925 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00003007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65275 0.00024 -0.00026 -0.00041 -0.00066 2.65209 R2 2.61474 0.00006 0.00020 0.00051 0.00070 2.61545 R3 2.05241 -0.00052 0.00020 0.00016 0.00036 2.05276 R4 2.61023 0.00015 0.00012 0.00028 0.00041 2.61064 R5 2.05615 -0.00054 0.00022 0.00017 0.00038 2.05653 R6 2.67144 -0.00013 -0.00034 -0.00073 -0.00108 2.67036 R7 2.04871 -0.00035 0.00027 0.00037 0.00064 2.04936 R8 2.67598 0.00034 -0.00020 -0.00013 -0.00033 2.67564 R9 2.05699 -0.00047 0.00021 0.00023 0.00044 2.05743 R10 2.88612 0.00081 -0.00136 -0.00210 -0.00346 2.88266 R11 2.89542 0.00013 -0.00017 -0.00011 -0.00028 2.89514 R12 2.07555 -0.00030 0.00068 0.00095 0.00163 2.07718 R13 2.06095 0.00038 0.00008 0.00071 0.00079 2.06174 R14 2.71503 0.00017 -0.00031 -0.00091 -0.00122 2.71381 R15 2.78880 -0.00132 0.00182 0.00362 0.00544 2.79425 R16 2.56739 -0.00090 0.00038 0.00042 0.00080 2.56819 R17 2.88157 0.00098 -0.00047 0.00057 0.00009 2.88166 R18 2.78699 -0.00119 0.00115 0.00073 0.00188 2.78887 R19 2.06719 -0.00011 -0.00010 -0.00017 -0.00027 2.06691 R20 2.33800 0.00064 -0.00078 -0.00161 -0.00239 2.33561 R21 2.55846 0.00414 -0.00248 -0.00327 -0.00575 2.55270 R22 2.29402 -0.00105 0.00084 0.00119 0.00202 2.29604 R23 1.90514 -0.00047 0.00010 0.00008 0.00017 1.90531 R24 1.91533 -0.00015 -0.00026 -0.00041 -0.00067 1.91466 R25 1.92467 -0.00012 0.00010 -0.00000 0.00009 1.92477 R26 1.92822 -0.00011 0.00014 0.00012 0.00025 1.92847 R27 1.84489 -0.00016 0.00025 0.00076 0.00101 1.84590 A1 2.07455 0.00002 0.00004 0.00004 0.00008 2.07463 A2 2.10607 0.00001 0.00008 0.00020 0.00028 2.10635 A3 2.10256 -0.00003 -0.00012 -0.00024 -0.00036 2.10221 A4 2.10619 -0.00007 -0.00015 -0.00037 -0.00053 2.10566 A5 2.09502 -0.00000 0.00009 0.00017 0.00026 2.09528 A6 2.08198 0.00008 0.00007 0.00020 0.00027 2.08225 A7 2.14053 0.00007 -0.00003 -0.00005 -0.00009 2.14045 A8 2.06413 -0.00007 -0.00032 -0.00092 -0.00124 2.06288 A9 2.07852 0.00000 0.00035 0.00095 0.00130 2.07982 A10 2.11707 0.00001 0.00006 0.00016 0.00021 2.11728 A11 2.09982 -0.00007 0.00002 -0.00008 -0.00006 2.09975 A12 2.06628 0.00006 -0.00007 -0.00006 -0.00014 2.06615 A13 1.94104 -0.00101 0.00285 0.00363 0.00645 1.94749 A14 1.90685 0.00005 0.00142 0.00249 0.00384 1.91070 A15 1.90818 0.00052 -0.00110 -0.00146 -0.00254 1.90564 A16 1.86242 0.00061 0.00053 0.00356 0.00400 1.86642 A17 1.99289 -0.00006 -0.00203 -0.00633 -0.00835 1.98454 A18 1.84818 -0.00006 -0.00164 -0.00166 -0.00328 1.84490 A19 2.05683 0.00007 0.00007 0.00025 0.00030 2.05713 A20 2.12867 -0.00130 0.00010 -0.00042 -0.00032 2.12835 A21 2.09761 0.00123 -0.00018 0.00013 -0.00005 2.09756 A22 2.07119 -0.00010 0.00004 0.00001 0.00003 2.07122 A23 2.08301 -0.00016 -0.00032 -0.00015 -0.00047 2.08254 A24 2.12899 0.00025 0.00029 0.00014 0.00044 2.12943 A25 1.93877 0.00035 0.00016 -0.00012 0.00002 1.93879 A26 1.91863 -0.00018 -0.00067 -0.00138 -0.00205 1.91658 A27 1.89759 -0.00014 0.00111 0.00207 0.00317 1.90077 A28 1.94411 -0.00018 -0.00116 -0.00232 -0.00349 1.94063 A29 1.89733 -0.00014 0.00142 0.00230 0.00371 1.90103 A30 1.86524 0.00028 -0.00079 -0.00040 -0.00118 1.86406 A31 2.11428 -0.00053 -0.00232 -0.00523 -0.00757 2.10671 A32 2.03636 -0.00009 0.00302 0.00666 0.00966 2.04601 A33 2.13114 0.00063 -0.00095 -0.00117 -0.00213 2.12900 A34 1.94285 -0.00035 0.00099 0.00067 0.00165 1.94451 A35 2.20691 0.00012 -0.00102 -0.00184 -0.00286 2.20405 A36 2.13198 0.00023 0.00009 0.00089 0.00097 2.13295 A37 2.09636 -0.00001 0.00014 0.00024 0.00021 2.09657 A38 2.06586 -0.00050 0.00166 0.00178 0.00326 2.06912 A39 2.11644 0.00052 -0.00085 -0.00040 -0.00143 2.11501 A40 1.91442 0.00042 -0.00045 0.00062 0.00017 1.91459 A41 1.91850 -0.00017 -0.00056 -0.00156 -0.00212 1.91638 A42 1.86292 -0.00003 -0.00015 0.00014 -0.00002 1.86290 A43 1.84939 0.00071 0.00042 0.00145 0.00187 1.85126 D1 0.00231 -0.00002 -0.00084 -0.00397 -0.00481 -0.00250 D2 -3.14100 -0.00001 -0.00031 -0.00179 -0.00210 3.14009 D3 -3.14124 0.00001 -0.00036 -0.00251 -0.00286 3.13908 D4 -0.00137 0.00002 0.00017 -0.00033 -0.00015 -0.00152 D5 -0.00001 0.00001 0.00043 0.00324 0.00367 0.00366 D6 3.13852 -0.00007 -0.00020 -0.00270 -0.00289 3.13563 D7 -3.13965 -0.00002 -0.00005 0.00178 0.00173 -3.13792 D8 -0.00111 -0.00010 -0.00068 -0.00416 -0.00484 -0.00595 D9 0.00014 -0.00001 -0.00022 -0.00077 -0.00100 -0.00086 D10 3.13643 0.00002 0.00128 0.00423 0.00551 -3.14124 D11 -3.13974 -0.00002 -0.00075 -0.00294 -0.00369 3.13975 D12 -0.00345 0.00002 0.00075 0.00207 0.00281 -0.00064 D13 -0.00454 0.00002 0.00099 0.00213 0.00313 -0.00141 D14 3.12368 0.00000 -0.00053 -0.00170 -0.00223 3.12146 D15 3.14013 0.00011 0.00163 0.00813 0.00976 -3.13330 D16 -0.01483 0.00009 0.00010 0.00430 0.00441 -0.01043 D17 -0.00476 0.00005 0.00166 0.00618 0.00784 0.00308 D18 3.13344 -0.00003 0.00285 0.00752 0.01036 -3.13938 D19 -3.14115 0.00002 0.00019 0.00127 0.00146 -3.13969 D20 -0.00295 -0.00006 0.00137 0.00260 0.00397 0.00103 D21 2.89095 0.00016 -0.00710 -0.01897 -0.02604 2.86491 D22 -1.23240 0.00005 -0.00895 -0.02298 -0.03191 -1.26431 D23 0.80386 0.00020 -0.00962 -0.02305 -0.03266 0.77121 D24 0.83961 -0.00002 -0.01023 -0.02704 -0.03728 0.80233 D25 2.99944 -0.00013 -0.01208 -0.03105 -0.04315 2.95629 D26 -1.24748 0.00002 -0.01276 -0.03112 -0.04390 -1.29138 D27 -1.17561 -0.00026 -0.00846 -0.02563 -0.03408 -1.20969 D28 0.98422 -0.00037 -0.01031 -0.02964 -0.03995 0.94428 D29 3.02049 -0.00022 -0.01098 -0.02971 -0.04069 2.97980 D30 2.47485 0.00004 0.04221 0.08402 0.12622 2.60107 D31 -0.72274 0.00019 0.03613 0.08923 0.12532 -0.59742 D32 -1.73021 -0.00009 0.04576 0.09123 0.13703 -1.59318 D33 1.35539 0.00006 0.03968 0.09644 0.13612 1.49151 D34 0.30537 0.00020 0.04294 0.08796 0.13092 0.43629 D35 -2.89221 0.00035 0.03685 0.09317 0.13002 -2.76220 D36 0.00678 -0.00006 -0.00200 -0.00673 -0.00872 -0.00195 D37 -3.13133 0.00003 -0.00321 -0.00810 -0.01131 3.14054 D38 -3.12169 -0.00002 -0.00050 -0.00296 -0.00347 -3.12516 D39 0.02338 0.00007 -0.00172 -0.00433 -0.00605 0.01733 D40 -0.06019 0.00051 0.00323 0.03506 0.03832 -0.02187 D41 3.14047 0.00038 0.00960 0.02932 0.03890 -3.10381 D42 3.06773 0.00048 0.00168 0.03115 0.03284 3.10058 D43 -0.01479 0.00035 0.00804 0.02541 0.03342 0.01863 D44 0.07833 -0.00016 -0.00487 -0.01722 -0.02209 0.05624 D45 3.11916 -0.00012 0.00315 0.00073 0.00389 3.12305 D46 -3.06677 -0.00024 -0.00364 -0.01584 -0.01949 -3.08625 D47 -0.02594 -0.00020 0.00438 0.00211 0.00649 -0.01945 D48 -2.92872 -0.00004 0.00583 0.00814 0.01397 -2.91476 D49 0.26996 -0.00000 0.00465 0.01378 0.01843 0.28840 D50 1.20924 0.00007 0.00741 0.01165 0.01906 1.22830 D51 -1.87526 0.00010 0.00624 0.01730 0.02353 -1.85173 D52 -0.84148 -0.00008 0.00817 0.01208 0.02026 -0.82121 D53 2.35721 -0.00005 0.00700 0.01773 0.02473 2.38194 D54 3.03073 -0.00017 0.00051 0.00130 0.00180 3.03253 D55 -1.20927 -0.00006 -0.00027 0.00092 0.00064 -1.20863 D56 -1.09574 0.00003 -0.00059 -0.00144 -0.00203 -1.09777 D57 0.94745 0.00014 -0.00137 -0.00182 -0.00319 0.94426 D58 0.97429 -0.00007 -0.00001 -0.00020 -0.00021 0.97409 D59 3.01748 0.00004 -0.00079 -0.00058 -0.00137 3.01611 D60 -3.08101 0.00004 0.00005 0.00427 0.00433 -3.07669 D61 0.00633 0.00000 0.00113 -0.00119 -0.00007 0.00626 Item Value Threshold Converged? Maximum Force 0.004135 0.002500 NO RMS Force 0.000516 0.001667 YES Maximum Displacement 0.369584 0.010000 NO RMS Displacement 0.099255 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403424 0.000000 3 C 1.384035 2.400137 0.000000 4 C 2.419636 1.381491 2.775893 0.000000 5 C 4.393533 5.253585 3.011082 5.069250 0.000000 6 C 2.453983 2.823994 1.413095 2.453215 2.616692 7 C 2.832674 2.438509 2.440518 1.415889 3.929615 8 C 5.770717 6.570630 4.397625 6.256743 1.525438 9 C 3.809421 4.302528 2.528710 3.811182 1.532044 10 C 6.760571 7.724671 5.406082 7.558974 2.515146 11 N 4.191119 3.664772 3.701728 2.395053 4.433645 12 N 5.909248 6.660313 4.640523 6.363202 2.455816 13 O 8.007299 8.902942 6.641615 8.626573 3.699213 14 O 4.828217 5.065468 3.653653 4.273374 2.368004 15 O 6.698647 7.805608 5.417159 7.832731 2.848030 16 H 1.086275 2.169229 2.149253 3.404694 5.002803 17 H 2.164156 1.088270 3.389158 2.136479 6.314621 18 H 2.123659 3.376201 1.084473 3.860192 2.620504 19 H 3.407920 2.147536 3.864635 1.088745 6.034368 20 H 4.710145 5.592896 3.390884 5.449971 1.099196 21 H 3.973614 5.040517 2.664068 5.128293 1.091028 22 H 6.291791 6.914538 4.927961 6.393192 2.145807 23 H 4.758851 3.960794 4.498248 2.584603 5.440151 24 H 4.777979 4.479332 4.020238 3.308717 4.002946 25 H 6.909175 7.613177 5.647269 7.241537 3.342584 26 H 5.795883 6.692125 4.599007 6.598405 2.733832 27 H 8.617710 9.595618 7.272116 9.405475 4.379895 6 7 8 9 10 6 C 0.000000 7 C 1.436085 0.000000 8 C 3.851403 5.008225 0.000000 9 C 1.478652 2.526629 2.528528 0.000000 10 C 5.108825 6.367309 1.524908 3.861418 0.000000 11 N 2.445030 1.359026 5.226684 2.902580 6.661463 12 N 4.149120 5.198657 1.475808 3.076967 2.475935 13 O 6.206330 7.362712 2.377837 4.856972 1.350832 14 O 2.376967 2.861869 2.776789 1.235954 4.171652 15 O 5.405201 6.765308 2.448353 4.356762 1.215011 16 H 3.434171 3.918946 6.379457 4.677319 7.205770 17 H 3.912246 3.417923 7.640005 5.390761 8.769238 18 H 2.160215 3.426329 3.995241 2.741304 4.763140 19 H 3.434553 2.157688 7.148509 4.680558 8.501211 20 H 3.095154 4.357330 2.157134 2.129936 2.646634 21 H 2.782389 4.202535 2.147360 2.209419 2.822682 22 H 4.099796 5.039579 1.093762 2.637480 2.145538 23 H 3.355764 2.058857 6.209962 3.909629 7.650965 24 H 2.625078 2.046894 4.580962 2.518287 6.015565 25 H 5.080730 6.037865 2.056396 3.932947 2.705026 26 H 4.415559 5.574865 2.059076 3.569626 2.640493 27 H 6.961357 8.177953 3.209251 5.658861 1.873337 11 12 13 14 15 11 N 0.000000 12 N 5.422516 0.000000 13 O 7.474209 2.970325 0.000000 14 O 2.623457 3.326219 4.894488 0.000000 15 O 7.247605 3.363593 2.247361 4.904149 0.000000 16 H 5.277347 6.496100 8.494297 5.775710 6.982984 17 H 4.530308 7.687364 9.962547 6.132819 8.800870 18 H 4.594019 4.301556 6.057756 3.971619 4.600624 19 H 2.608823 7.218652 9.512196 4.937207 8.837148 20 H 4.851795 3.398879 3.857671 2.824189 2.701762 21 H 4.962061 2.645029 4.099274 3.267644 2.835240 22 H 4.976322 2.075472 2.551239 2.377791 3.201874 23 H 1.008246 6.361806 8.427215 3.556454 8.250199 24 H 1.013196 4.852818 6.716367 1.856072 6.709633 25 H 6.105455 1.018542 2.702634 3.945030 3.736251 26 H 6.004455 1.020503 3.266317 4.085929 3.225253 27 H 8.355970 3.798584 0.976810 5.778584 2.270597 16 17 18 19 20 16 H 0.000000 17 H 2.502749 0.000000 18 H 2.446964 4.275794 0.000000 19 H 4.306538 2.463571 4.948932 0.000000 20 H 5.258306 6.627425 2.944585 6.406033 0.000000 21 H 4.395273 6.041852 1.964545 6.166731 1.745801 22 H 7.019335 8.001204 4.711671 7.180532 2.568853 23 H 5.827987 4.647840 5.460465 2.357674 5.826343 24 H 5.850738 5.418666 4.746383 3.618244 4.419898 25 H 7.504420 8.638366 5.318144 8.042226 4.180486 26 H 6.229811 7.669304 4.092858 7.517130 3.660743 27 H 9.018334 10.638807 6.588482 10.324497 4.400175 21 22 23 24 25 21 H 0.000000 22 H 3.040963 0.000000 23 H 5.955587 5.905545 0.000000 24 H 4.704909 4.175766 1.760948 0.000000 25 H 3.610943 2.333885 7.002061 5.444245 0.000000 26 H 2.502440 2.929656 6.953271 5.559234 1.636306 27 H 4.655285 3.473039 9.320325 7.619329 3.537639 26 27 26 H 0.000000 27 H 3.912321 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955577 -2.027508 0.164182 2 6 0 4.082161 -1.191227 0.196419 3 6 0 1.703672 -1.456597 0.014695 4 6 0 3.946039 0.178441 0.078102 5 6 0 -1.072930 -0.362451 -0.385233 6 6 0 1.512042 -0.062263 -0.111591 7 6 0 2.674322 0.780605 -0.079622 8 6 0 -2.307956 0.338150 0.172287 9 6 0 0.169511 0.529448 -0.295706 10 6 0 -3.585125 -0.371795 -0.263789 11 7 0 2.587523 2.131953 -0.194848 12 7 0 -2.217074 0.416967 1.643183 13 8 0 -4.677502 0.384714 -0.020573 14 8 0 0.004864 1.745195 -0.445486 15 8 0 -3.664182 -1.497801 -0.713361 16 1 0 3.062066 -3.104744 0.254823 17 1 0 5.075601 -1.619531 0.314597 18 1 0 0.841188 -2.113372 -0.014466 19 1 0 4.823826 0.822033 0.103511 20 1 0 -1.228933 -0.588380 -1.449588 21 1 0 -0.955699 -1.328699 0.107683 22 1 0 -2.329627 1.366832 -0.198738 23 1 0 3.425110 2.692785 -0.216657 24 1 0 1.673282 2.549266 -0.323611 25 1 0 -2.988780 0.974331 2.005458 26 1 0 -2.313720 -0.515686 2.045980 27 1 0 -5.446773 -0.162958 -0.270444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3930259 0.2821283 0.2498200 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 956.2226865745 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475161574 A.U. after 13 cycles Convg = 0.5364D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006042830 RMS 0.000822316 Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00325 0.00470 0.00813 0.01354 Eigenvalues --- 0.01879 0.01920 0.01960 0.01987 0.01995 Eigenvalues --- 0.02028 0.02052 0.02066 0.02198 0.02703 Eigenvalues --- 0.02810 0.03351 0.03981 0.04074 0.04346 Eigenvalues --- 0.04386 0.04961 0.05415 0.05592 0.06674 Eigenvalues --- 0.09507 0.13011 0.15716 0.15998 0.16001 Eigenvalues --- 0.16002 0.16037 0.16046 0.16131 0.16510 Eigenvalues --- 0.17087 0.17810 0.18610 0.22022 0.22523 Eigenvalues --- 0.22880 0.24342 0.24426 0.24761 0.25274 Eigenvalues --- 0.26775 0.26988 0.30320 0.34150 0.34210 Eigenvalues --- 0.34549 0.34883 0.36447 0.37223 0.38457 Eigenvalues --- 0.39996 0.42477 0.43697 0.43840 0.43958 Eigenvalues --- 0.43985 0.44024 0.44052 0.44152 0.44809 Eigenvalues --- 0.45648 0.52872 0.60626 0.61184 0.63027 Eigenvalues --- 0.73064 0.82401 0.93580 0.98677 2.01492 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44695 -0.44695 Cosine: 0.963 > 0.500 Length: 1.196 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07053272 RMS(Int)= 0.00156254 Iteration 2 RMS(Cart)= 0.00345058 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00001816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65209 0.00049 -0.00030 0.00002 -0.00027 2.65181 R2 2.61545 -0.00009 0.00031 0.00032 0.00063 2.61608 R3 2.05276 -0.00065 0.00016 -0.00018 -0.00002 2.05274 R4 2.61064 0.00017 0.00018 0.00043 0.00061 2.61125 R5 2.05653 -0.00069 0.00017 -0.00019 -0.00002 2.05651 R6 2.67036 -0.00026 -0.00048 -0.00085 -0.00133 2.66903 R7 2.04936 -0.00021 0.00029 0.00023 0.00052 2.04987 R8 2.67564 0.00048 -0.00015 0.00006 -0.00009 2.67555 R9 2.05743 -0.00061 0.00020 -0.00009 0.00010 2.05753 R10 2.88266 0.00138 -0.00155 -0.00027 -0.00181 2.88085 R11 2.89514 0.00013 -0.00012 -0.00009 -0.00021 2.89493 R12 2.07718 -0.00051 0.00073 -0.00017 0.00056 2.07774 R13 2.06174 0.00078 0.00036 0.00150 0.00186 2.06360 R14 2.71381 0.00037 -0.00054 -0.00109 -0.00164 2.71217 R15 2.79425 -0.00271 0.00243 0.00053 0.00297 2.79721 R16 2.56819 -0.00116 0.00036 0.00013 0.00049 2.56868 R17 2.88166 0.00090 0.00004 0.00137 0.00141 2.88306 R18 2.78887 -0.00146 0.00084 -0.00083 0.00001 2.78888 R19 2.06691 -0.00023 -0.00012 0.00006 -0.00006 2.06685 R20 2.33561 0.00135 -0.00107 -0.00083 -0.00190 2.33372 R21 2.55270 0.00604 -0.00257 0.00005 -0.00252 2.55018 R22 2.29604 -0.00200 0.00090 0.00031 0.00121 2.29725 R23 1.90531 -0.00059 0.00008 -0.00021 -0.00013 1.90518 R24 1.91466 -0.00017 -0.00030 -0.00012 -0.00042 1.91424 R25 1.92477 -0.00012 0.00004 0.00001 0.00005 1.92481 R26 1.92847 -0.00017 0.00011 -0.00011 0.00000 1.92847 R27 1.84590 -0.00060 0.00045 0.00034 0.00079 1.84669 A1 2.07463 -0.00008 0.00004 -0.00012 -0.00009 2.07454 A2 2.10635 0.00005 0.00012 0.00015 0.00027 2.10662 A3 2.10221 0.00003 -0.00016 -0.00003 -0.00019 2.10202 A4 2.10566 0.00007 -0.00024 -0.00011 -0.00035 2.10531 A5 2.09528 -0.00006 0.00012 -0.00008 0.00003 2.09531 A6 2.08225 -0.00001 0.00012 0.00020 0.00031 2.08256 A7 2.14045 -0.00000 -0.00004 -0.00034 -0.00039 2.14006 A8 2.06288 0.00033 -0.00056 0.00021 -0.00034 2.06254 A9 2.07982 -0.00033 0.00058 0.00014 0.00072 2.08054 A10 2.11728 0.00001 0.00009 0.00001 0.00009 2.11737 A11 2.09975 -0.00007 -0.00003 -0.00014 -0.00017 2.09958 A12 2.06615 0.00007 -0.00006 0.00012 0.00005 2.06620 A13 1.94749 -0.00070 0.00288 0.00117 0.00402 1.95151 A14 1.91070 -0.00003 0.00172 0.00212 0.00379 1.91448 A15 1.90564 0.00074 -0.00114 0.00069 -0.00044 1.90520 A16 1.86642 0.00064 0.00179 0.00399 0.00573 1.87215 A17 1.98454 -0.00060 -0.00373 -0.00696 -0.01068 1.97386 A18 1.84490 -0.00001 -0.00147 -0.00077 -0.00222 1.84269 A19 2.05713 0.00042 0.00013 0.00096 0.00108 2.05820 A20 2.12835 -0.00287 -0.00014 -0.00242 -0.00256 2.12579 A21 2.09756 0.00246 -0.00002 0.00147 0.00145 2.09901 A22 2.07122 -0.00041 0.00001 -0.00040 -0.00039 2.07083 A23 2.08254 -0.00017 -0.00021 0.00064 0.00044 2.08298 A24 2.12943 0.00058 0.00020 -0.00024 -0.00005 2.12938 A25 1.93879 0.00042 0.00001 0.00035 0.00035 1.93914 A26 1.91658 -0.00010 -0.00092 -0.00037 -0.00129 1.91529 A27 1.90077 -0.00017 0.00142 0.00104 0.00245 1.90322 A28 1.94063 -0.00024 -0.00156 -0.00083 -0.00239 1.93824 A29 1.90103 -0.00021 0.00166 -0.00024 0.00142 1.90245 A30 1.86406 0.00028 -0.00053 0.00009 -0.00043 1.86363 A31 2.10671 -0.00215 -0.00338 -0.00431 -0.00770 2.09901 A32 2.04601 0.00048 0.00432 0.00484 0.00915 2.05517 A33 2.12900 0.00167 -0.00095 -0.00023 -0.00118 2.12782 A34 1.94451 -0.00043 0.00074 -0.00049 0.00025 1.94476 A35 2.20405 0.00043 -0.00128 -0.00059 -0.00187 2.20218 A36 2.13295 0.00000 0.00043 0.00110 0.00154 2.13449 A37 2.09657 0.00004 0.00009 -0.00016 -0.00017 2.09639 A38 2.06912 -0.00074 0.00146 0.00082 0.00218 2.07130 A39 2.11501 0.00068 -0.00064 -0.00011 -0.00086 2.11415 A40 1.91459 0.00036 0.00008 0.00115 0.00123 1.91582 A41 1.91638 -0.00011 -0.00095 -0.00066 -0.00161 1.91478 A42 1.86290 -0.00003 -0.00001 0.00050 0.00049 1.86339 A43 1.85126 0.00055 0.00084 0.00230 0.00313 1.85439 D1 -0.00250 -0.00002 -0.00215 -0.00208 -0.00423 -0.00673 D2 3.14009 -0.00005 -0.00094 -0.00006 -0.00100 3.13908 D3 3.13908 0.00002 -0.00128 0.00000 -0.00127 3.13780 D4 -0.00152 -0.00000 -0.00007 0.00202 0.00195 0.00043 D5 0.00366 -0.00001 0.00164 0.00058 0.00222 0.00588 D6 3.13563 0.00001 -0.00129 0.00211 0.00082 3.13646 D7 -3.13792 -0.00006 0.00077 -0.00150 -0.00073 -3.13864 D8 -0.00595 -0.00003 -0.00216 0.00004 -0.00212 -0.00807 D9 -0.00086 -0.00002 -0.00045 -0.00013 -0.00058 -0.00143 D10 -3.14124 -0.00001 0.00246 0.00428 0.00674 -3.13450 D11 3.13975 0.00001 -0.00165 -0.00213 -0.00378 3.13597 D12 -0.00064 0.00001 0.00126 0.00228 0.00354 0.00290 D13 -0.00141 0.00009 0.00140 0.00301 0.00441 0.00299 D14 3.12146 0.00019 -0.00100 0.00324 0.00224 3.12370 D15 -3.13330 0.00005 0.00436 0.00146 0.00582 -3.12747 D16 -0.01043 0.00015 0.00197 0.00168 0.00366 -0.00677 D17 0.00308 0.00009 0.00350 0.00376 0.00726 0.01034 D18 -3.13938 -0.00002 0.00463 0.00549 0.01012 -3.12927 D19 -3.13969 0.00008 0.00065 -0.00057 0.00008 -3.13962 D20 0.00103 -0.00003 0.00178 0.00116 0.00293 0.00396 D21 2.86491 0.00025 -0.01164 -0.01657 -0.02819 2.83672 D22 -1.26431 0.00017 -0.01426 -0.01765 -0.03190 -1.29621 D23 0.77121 0.00036 -0.01460 -0.01716 -0.03174 0.73947 D24 0.80233 -0.00010 -0.01666 -0.02359 -0.04026 0.76207 D25 2.95629 -0.00017 -0.01929 -0.02467 -0.04397 2.91232 D26 -1.29138 0.00001 -0.01962 -0.02418 -0.04381 -1.33518 D27 -1.20969 -0.00048 -0.01523 -0.02423 -0.03946 -1.24914 D28 0.94428 -0.00056 -0.01785 -0.02531 -0.04316 0.90111 D29 2.97980 -0.00037 -0.01819 -0.02482 -0.04301 2.93679 D30 2.60107 -0.00005 0.05641 0.03095 0.08734 2.68841 D31 -0.59742 0.00017 0.05601 0.03685 0.09285 -0.50457 D32 -1.59318 -0.00009 0.06124 0.03672 0.09798 -1.49520 D33 1.49151 0.00013 0.06084 0.04263 0.10349 1.59501 D34 0.43629 -0.00002 0.05851 0.03447 0.09298 0.52927 D35 -2.76220 0.00020 0.05811 0.04037 0.09848 -2.66371 D36 -0.00195 -0.00012 -0.00390 -0.00507 -0.00897 -0.01092 D37 3.14054 -0.00001 -0.00505 -0.00685 -0.01191 3.12864 D38 -3.12516 -0.00016 -0.00155 -0.00525 -0.00679 -3.13195 D39 0.01733 -0.00004 -0.00270 -0.00703 -0.00973 0.00760 D40 -0.02187 0.00025 0.01713 0.02283 0.03995 0.01808 D41 -3.10381 0.00007 0.01739 0.01648 0.03387 -3.06994 D42 3.10058 0.00033 0.01468 0.02305 0.03772 3.13830 D43 0.01863 0.00015 0.01494 0.01671 0.03165 0.05028 D44 0.05624 -0.00020 -0.00987 -0.01263 -0.02251 0.03373 D45 3.12305 -0.00034 0.00174 -0.00444 -0.00270 3.12035 D46 -3.08625 -0.00031 -0.00871 -0.01084 -0.01955 -3.10581 D47 -0.01945 -0.00046 0.00290 -0.00265 0.00025 -0.01920 D48 -2.91476 0.00004 0.00624 0.00452 0.01076 -2.90399 D49 0.28840 -0.00002 0.00824 0.00397 0.01221 0.30060 D50 1.22830 0.00003 0.00852 0.00534 0.01386 1.24216 D51 -1.85173 -0.00003 0.01052 0.00479 0.01530 -1.83643 D52 -0.82121 -0.00005 0.00906 0.00587 0.01493 -0.80629 D53 2.38194 -0.00011 0.01105 0.00531 0.01637 2.39831 D54 3.03253 -0.00024 0.00081 0.00270 0.00350 3.03603 D55 -1.20863 -0.00014 0.00029 0.00359 0.00387 -1.20476 D56 -1.09777 0.00007 -0.00091 0.00231 0.00140 -1.09637 D57 0.94426 0.00017 -0.00143 0.00320 0.00177 0.94603 D58 0.97409 -0.00014 -0.00009 0.00161 0.00152 0.97561 D59 3.01611 -0.00004 -0.00061 0.00250 0.00189 3.01801 D60 -3.07669 -0.00001 0.00193 0.00078 0.00272 -3.07396 D61 0.00626 0.00007 -0.00003 0.00124 0.00121 0.00747 Item Value Threshold Converged? Maximum Force 0.006043 0.002500 NO RMS Force 0.000822 0.001667 YES Maximum Displacement 0.281506 0.010000 NO RMS Displacement 0.070454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403278 0.000000 3 C 1.384368 2.400235 0.000000 4 C 2.419546 1.381815 2.775555 0.000000 5 C 4.382042 5.245025 2.999141 5.064059 0.000000 6 C 2.453392 2.823313 1.412389 2.452139 2.612198 7 C 2.832580 2.438810 2.439960 1.415842 3.927097 8 C 5.803295 6.597760 4.427866 6.275337 1.524479 9 C 3.809320 4.303456 2.527681 3.812496 1.531933 10 C 6.768301 7.731254 5.412666 7.563287 2.515269 11 N 4.191253 3.665505 3.701167 2.395540 4.435363 12 N 6.034977 6.766954 4.755569 6.438924 2.453914 13 O 8.027516 8.919386 6.657979 8.635772 3.696761 14 O 4.826637 5.065655 3.650899 4.274580 2.373565 15 O 6.679104 7.790445 5.400034 7.823652 2.848782 16 H 1.086262 2.169251 2.149430 3.404801 4.989172 17 H 2.164034 1.088258 3.389311 2.136952 6.305578 18 H 2.123966 3.376395 1.084747 3.860118 2.605293 19 H 3.407840 2.147769 3.864348 1.088800 6.030649 20 H 4.607482 5.519973 3.288266 5.411751 1.099493 21 H 3.991927 5.046103 2.685773 5.122907 1.092011 22 H 6.299795 6.921137 4.934241 6.396513 2.146743 23 H 4.758858 3.961225 4.497812 2.584713 5.443053 24 H 4.779324 4.480819 4.021225 3.309674 4.009858 25 H 7.039375 7.726194 5.761635 7.322094 3.341595 26 H 5.947551 6.817730 4.736644 6.685076 2.728825 27 H 8.630104 9.605781 7.282049 9.411186 4.380604 6 7 8 9 10 6 C 0.000000 7 C 1.435217 0.000000 8 C 3.870661 5.021113 0.000000 9 C 1.480221 2.528296 2.531093 0.000000 10 C 5.113523 6.370132 1.525652 3.859573 0.000000 11 N 2.444457 1.359285 5.228645 2.904372 6.661603 12 N 4.221245 5.252456 1.475814 3.098407 2.474531 13 O 6.214058 7.366585 2.377599 4.851516 1.349497 14 O 2.376752 2.863399 2.763483 1.234951 4.165229 15 O 5.398517 6.760604 2.448449 4.354779 1.215653 16 H 3.433500 3.918835 6.416002 4.676535 7.214350 17 H 3.911552 3.418281 7.668685 5.391685 8.776345 18 H 2.160252 3.426065 4.030454 2.739420 4.770748 19 H 3.433576 2.157726 7.164221 4.682228 8.505056 20 H 3.052296 4.340880 2.159285 2.134382 2.634452 21 H 2.783967 4.193165 2.146927 2.202649 2.842064 22 H 4.102938 5.040424 1.093728 2.631446 2.147205 23 H 3.355278 2.058933 6.209661 3.912066 7.650780 24 H 2.626705 2.048231 4.576960 2.522163 6.015565 25 H 5.151728 6.093707 2.057263 3.952246 2.703380 26 H 4.496131 5.634681 2.057976 3.592421 2.637726 27 H 6.966613 8.180495 3.210845 5.655241 1.874600 11 12 13 14 15 11 N 0.000000 12 N 5.437351 0.000000 13 O 7.469711 2.975656 0.000000 14 O 2.626401 3.301670 4.877093 0.000000 15 O 7.248932 3.355744 2.247674 4.907655 0.000000 16 H 5.277455 6.637859 8.518891 5.773292 6.958207 17 H 4.531213 7.800446 9.981173 6.133144 8.783971 18 H 4.593594 4.431721 6.077552 3.967712 4.578189 19 H 2.609494 7.283654 9.519576 4.939317 8.830026 20 H 4.874080 3.395616 3.847375 2.876364 2.679567 21 H 4.944101 2.623991 4.114123 3.252835 2.863446 22 H 4.972675 2.075131 2.547260 2.361895 3.206729 23 H 1.008176 6.368065 8.420873 3.560382 8.253255 24 H 1.012974 4.842025 6.707189 1.861483 6.716944 25 H 6.120996 1.018567 2.709734 3.918319 3.728073 26 H 6.020963 1.020504 3.274533 4.063801 3.211528 27 H 8.353386 3.801749 0.977227 5.767012 2.274239 16 17 18 19 20 16 H 0.000000 17 H 2.502873 0.000000 18 H 2.446926 4.275992 0.000000 19 H 4.306716 2.464053 4.948902 0.000000 20 H 5.135543 6.550145 2.805584 6.381229 0.000000 21 H 4.421353 6.048067 2.011552 6.157177 1.745353 22 H 7.028611 8.008595 4.719030 7.183085 2.590710 23 H 5.828060 4.648414 5.460278 2.357729 5.855886 24 H 5.851975 5.420081 4.747563 3.618809 4.467414 25 H 7.653026 8.760339 5.445439 8.112905 4.180672 26 H 6.404583 7.803358 4.254818 7.591230 3.642314 27 H 9.033297 10.650319 6.600374 10.329156 4.388540 21 22 23 24 25 21 H 0.000000 22 H 3.039394 0.000000 23 H 5.936258 5.900784 0.000000 24 H 4.687001 4.169639 1.760266 0.000000 25 H 3.593992 2.335052 7.008260 5.431430 0.000000 26 H 2.479293 2.928729 6.961031 5.549102 1.636624 27 H 4.678167 3.472262 9.316673 7.614643 3.540270 26 27 26 H 0.000000 27 H 3.917744 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977995 2.022302 0.161175 2 6 0 -4.099219 1.178847 0.186273 3 6 0 -1.721000 1.459008 0.022835 4 6 0 -3.953134 -0.190033 0.066950 5 6 0 1.064427 0.392764 -0.292392 6 6 0 -1.520269 0.066489 -0.101429 7 6 0 -2.676675 -0.783401 -0.085291 8 6 0 2.319603 -0.347014 0.156268 9 6 0 -0.169544 -0.514798 -0.270845 10 6 0 3.579549 0.402038 -0.266902 11 7 0 -2.580544 -2.133190 -0.213678 12 7 0 2.286024 -0.544290 1.618452 13 8 0 4.678175 -0.371775 -0.142905 14 8 0 0.002601 -1.723880 -0.454124 15 8 0 3.640605 1.566305 -0.611238 16 1 0 -3.091702 3.098826 0.251356 17 1 0 -5.096262 1.600804 0.296566 18 1 0 -0.862492 2.121665 -0.000092 19 1 0 -4.827305 -0.838976 0.080487 20 1 0 1.191908 0.745759 -1.325846 21 1 0 0.943991 1.293889 0.312552 22 1 0 2.328180 -1.342579 -0.296522 23 1 0 -3.413857 -2.700428 -0.229431 24 1 0 -1.663975 -2.545339 -0.340762 25 1 0 3.072407 -1.124304 1.905964 26 1 0 2.395325 0.354339 2.089565 27 1 0 5.439917 0.196302 -0.370965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3933595 0.2816319 0.2484233 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.6999095098 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475259519 A.U. after 16 cycles Convg = 0.5672D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006701552 RMS 0.000951518 Step number 16 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00326 0.00431 0.00785 0.01358 Eigenvalues --- 0.01884 0.01920 0.01957 0.01968 0.01996 Eigenvalues --- 0.02026 0.02045 0.02056 0.02201 0.02698 Eigenvalues --- 0.02821 0.03349 0.03980 0.04074 0.04268 Eigenvalues --- 0.04348 0.04977 0.05391 0.05532 0.06676 Eigenvalues --- 0.09555 0.12874 0.15682 0.15970 0.16000 Eigenvalues --- 0.16003 0.16010 0.16044 0.16143 0.16435 Eigenvalues --- 0.17225 0.17789 0.18250 0.22033 0.22068 Eigenvalues --- 0.22575 0.24383 0.24405 0.24604 0.25357 Eigenvalues --- 0.26487 0.27013 0.30311 0.33486 0.34237 Eigenvalues --- 0.34452 0.34863 0.36404 0.37132 0.38311 Eigenvalues --- 0.40023 0.42469 0.43696 0.43837 0.43958 Eigenvalues --- 0.43981 0.44029 0.44052 0.44151 0.44705 Eigenvalues --- 0.45360 0.52729 0.60410 0.61062 0.63042 Eigenvalues --- 0.72120 0.81762 0.90971 0.98522 1.34622 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.95010 -0.95010 Cosine: 0.949 > 0.500 Length: 1.181 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.08599741 RMS(Int)= 0.00250523 Iteration 2 RMS(Cart)= 0.00505253 RMS(Int)= 0.00003281 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00003256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65181 0.00061 -0.00026 0.00067 0.00041 2.65223 R2 2.61608 -0.00020 0.00060 0.00005 0.00065 2.61672 R3 2.05274 -0.00063 -0.00002 -0.00070 -0.00073 2.05201 R4 2.61125 0.00009 0.00058 0.00033 0.00092 2.61217 R5 2.05651 -0.00069 -0.00002 -0.00077 -0.00080 2.05571 R6 2.66903 -0.00012 -0.00127 -0.00021 -0.00148 2.66755 R7 2.04987 -0.00013 0.00049 -0.00021 0.00028 2.05015 R8 2.67555 0.00048 -0.00008 0.00043 0.00034 2.67590 R9 2.05753 -0.00064 0.00010 -0.00060 -0.00051 2.05703 R10 2.88085 0.00169 -0.00172 0.00233 0.00061 2.88146 R11 2.89493 0.00020 -0.00020 0.00095 0.00075 2.89568 R12 2.07774 -0.00061 0.00053 -0.00145 -0.00092 2.07683 R13 2.06360 0.00061 0.00176 0.00103 0.00279 2.06639 R14 2.71217 0.00054 -0.00156 -0.00102 -0.00258 2.70958 R15 2.79721 -0.00336 0.00282 -0.00331 -0.00049 2.79672 R16 2.56868 -0.00122 0.00046 -0.00066 -0.00019 2.56848 R17 2.88306 0.00059 0.00134 0.00252 0.00385 2.88692 R18 2.78888 -0.00135 0.00001 -0.00308 -0.00307 2.78582 R19 2.06685 -0.00030 -0.00006 -0.00001 -0.00008 2.06677 R20 2.33372 0.00187 -0.00180 0.00038 -0.00142 2.33230 R21 2.55018 0.00670 -0.00240 0.00558 0.00318 2.55336 R22 2.29725 -0.00276 0.00115 -0.00153 -0.00038 2.29687 R23 1.90518 -0.00057 -0.00013 -0.00048 -0.00060 1.90457 R24 1.91424 -0.00022 -0.00040 0.00025 -0.00015 1.91409 R25 1.92481 -0.00014 0.00005 -0.00031 -0.00026 1.92455 R26 1.92847 -0.00012 0.00000 -0.00013 -0.00013 1.92835 R27 1.84669 -0.00100 0.00075 -0.00018 0.00057 1.84727 A1 2.07454 -0.00015 -0.00008 -0.00034 -0.00043 2.07411 A2 2.10662 0.00007 0.00026 -0.00001 0.00025 2.10687 A3 2.10202 0.00008 -0.00018 0.00035 0.00017 2.10219 A4 2.10531 0.00022 -0.00034 0.00048 0.00014 2.10545 A5 2.09531 -0.00010 0.00003 -0.00038 -0.00035 2.09496 A6 2.08256 -0.00012 0.00030 -0.00010 0.00020 2.08276 A7 2.14006 -0.00007 -0.00037 -0.00074 -0.00112 2.13894 A8 2.06254 0.00060 -0.00033 0.00153 0.00121 2.06375 A9 2.08054 -0.00052 0.00069 -0.00078 -0.00009 2.08045 A10 2.11737 -0.00001 0.00008 -0.00028 -0.00022 2.11715 A11 2.09958 -0.00007 -0.00016 -0.00021 -0.00039 2.09919 A12 2.06620 0.00007 0.00005 0.00049 0.00053 2.06673 A13 1.95151 -0.00043 0.00382 -0.00331 0.00042 1.95192 A14 1.91448 -0.00014 0.00360 0.00200 0.00550 1.91998 A15 1.90520 0.00075 -0.00042 0.00248 0.00199 1.90719 A16 1.87215 0.00061 0.00545 0.00764 0.01304 1.88519 A17 1.97386 -0.00084 -0.01014 -0.00964 -0.01977 1.95409 A18 1.84269 0.00007 -0.00210 0.00146 -0.00058 1.84211 A19 2.05820 0.00054 0.00102 0.00159 0.00259 2.06080 A20 2.12579 -0.00333 -0.00243 -0.00401 -0.00644 2.11935 A21 2.09901 0.00279 0.00137 0.00249 0.00387 2.10288 A22 2.07083 -0.00054 -0.00037 -0.00070 -0.00109 2.06974 A23 2.08298 -0.00017 0.00042 0.00164 0.00207 2.08504 A24 2.12938 0.00070 -0.00004 -0.00094 -0.00097 2.12841 A25 1.93914 0.00045 0.00033 0.00168 0.00200 1.94115 A26 1.91529 -0.00009 -0.00123 -0.00140 -0.00263 1.91266 A27 1.90322 -0.00020 0.00233 -0.00077 0.00156 1.90477 A28 1.93824 -0.00022 -0.00227 -0.00000 -0.00227 1.93596 A29 1.90245 -0.00023 0.00134 -0.00165 -0.00031 1.90214 A30 1.86363 0.00027 -0.00041 0.00213 0.00172 1.86535 A31 2.09901 -0.00274 -0.00731 -0.00339 -0.01073 2.08828 A32 2.05517 0.00050 0.00870 0.00206 0.01073 2.06589 A33 2.12782 0.00224 -0.00112 0.00164 0.00049 2.12831 A34 1.94476 -0.00039 0.00024 -0.00232 -0.00208 1.94267 A35 2.20218 0.00072 -0.00178 0.00150 -0.00028 2.20190 A36 2.13449 -0.00032 0.00146 0.00088 0.00234 2.13682 A37 2.09639 0.00014 -0.00017 0.00039 0.00006 2.09645 A38 2.07130 -0.00088 0.00207 -0.00191 -0.00001 2.07129 A39 2.11415 0.00073 -0.00082 0.00192 0.00094 2.11510 A40 1.91582 0.00027 0.00116 0.00323 0.00439 1.92021 A41 1.91478 0.00003 -0.00153 0.00063 -0.00090 1.91388 A42 1.86339 -0.00005 0.00046 0.00105 0.00151 1.86490 A43 1.85439 0.00011 0.00298 0.00118 0.00415 1.85855 D1 -0.00673 -0.00001 -0.00402 0.00024 -0.00378 -0.01051 D2 3.13908 -0.00009 -0.00095 0.00002 -0.00093 3.13815 D3 3.13780 0.00001 -0.00121 0.00065 -0.00055 3.13725 D4 0.00043 -0.00007 0.00185 0.00044 0.00229 0.00273 D5 0.00588 -0.00001 0.00211 0.00047 0.00259 0.00847 D6 3.13646 0.00002 0.00078 0.00124 0.00203 3.13849 D7 -3.13864 -0.00002 -0.00069 0.00006 -0.00063 -3.13927 D8 -0.00807 0.00001 -0.00202 0.00083 -0.00118 -0.00925 D9 -0.00143 -0.00004 -0.00055 -0.00074 -0.00130 -0.00273 D10 -3.13450 -0.00011 0.00641 -0.00044 0.00595 -3.12855 D11 3.13597 0.00004 -0.00359 -0.00053 -0.00412 3.13185 D12 0.00290 -0.00003 0.00336 -0.00023 0.00313 0.00603 D13 0.00299 0.00006 0.00419 -0.00065 0.00354 0.00653 D14 3.12370 0.00023 0.00213 0.00293 0.00506 3.12876 D15 -3.12747 0.00003 0.00553 -0.00145 0.00409 -3.12338 D16 -0.00677 0.00020 0.00348 0.00214 0.00562 -0.00115 D17 0.01034 0.00009 0.00690 0.00053 0.00743 0.01777 D18 -3.12927 -0.00010 0.00961 -0.00258 0.00703 -3.12224 D19 -3.13962 0.00016 0.00008 0.00024 0.00030 -3.13931 D20 0.00396 -0.00003 0.00279 -0.00287 -0.00009 0.00387 D21 2.83672 0.00031 -0.02679 0.00082 -0.02594 2.81078 D22 -1.29621 0.00028 -0.03031 0.00099 -0.02929 -1.32550 D23 0.73947 0.00044 -0.03016 0.00232 -0.02782 0.71164 D24 0.76207 -0.00009 -0.03825 -0.00794 -0.04620 0.71587 D25 2.91232 -0.00012 -0.04177 -0.00777 -0.04955 2.86277 D26 -1.33518 0.00004 -0.04162 -0.00645 -0.04808 -1.38327 D27 -1.24914 -0.00052 -0.03749 -0.01219 -0.04968 -1.29883 D28 0.90111 -0.00055 -0.04101 -0.01202 -0.05304 0.84808 D29 2.93679 -0.00039 -0.04086 -0.01069 -0.05157 2.88522 D30 2.68841 -0.00006 0.08298 0.01777 0.10074 2.78915 D31 -0.50457 0.00015 0.08822 0.02445 0.11269 -0.39188 D32 -1.49520 -0.00009 0.09309 0.02320 0.11633 -1.37887 D33 1.59501 0.00013 0.09833 0.02988 0.12828 1.72329 D34 0.52927 -0.00008 0.08834 0.02443 0.11268 0.64195 D35 -2.66371 0.00013 0.09357 0.03111 0.12463 -2.53908 D36 -0.01092 -0.00010 -0.00852 0.00015 -0.00838 -0.01930 D37 3.12864 0.00009 -0.01131 0.00335 -0.00797 3.12067 D38 -3.13195 -0.00019 -0.00646 -0.00330 -0.00976 3.14147 D39 0.00760 -0.00000 -0.00924 -0.00010 -0.00935 -0.00175 D40 0.01808 0.00002 0.03795 0.01832 0.05625 0.07433 D41 -3.06994 -0.00014 0.03218 0.01136 0.04357 -3.02637 D42 3.13830 0.00017 0.03584 0.02198 0.05779 -3.08709 D43 0.05028 0.00001 0.03007 0.01501 0.04511 0.09539 D44 0.03373 -0.00016 -0.02138 -0.01129 -0.03267 0.00106 D45 3.12035 -0.00033 -0.00257 -0.00307 -0.00563 3.11471 D46 -3.10581 -0.00035 -0.01858 -0.01450 -0.03308 -3.13889 D47 -0.01920 -0.00052 0.00024 -0.00629 -0.00604 -0.02524 D48 -2.90399 0.00002 0.01023 0.00020 0.01042 -2.89357 D49 0.30060 -0.00001 0.01160 -0.00084 0.01076 0.31136 D50 1.24216 -0.00003 0.01317 0.00081 0.01398 1.25615 D51 -1.83643 -0.00006 0.01454 -0.00022 0.01432 -1.82211 D52 -0.80629 -0.00010 0.01418 -0.00078 0.01340 -0.79288 D53 2.39831 -0.00013 0.01555 -0.00181 0.01374 2.41205 D54 3.03603 -0.00031 0.00333 -0.00400 -0.00068 3.03535 D55 -1.20476 -0.00020 0.00368 -0.00047 0.00321 -1.20155 D56 -1.09637 0.00006 0.00133 -0.00284 -0.00151 -1.09787 D57 0.94603 0.00016 0.00168 0.00070 0.00238 0.94842 D58 0.97561 -0.00017 0.00145 -0.00355 -0.00210 0.97351 D59 3.01801 -0.00007 0.00180 -0.00001 0.00179 3.01979 D60 -3.07396 -0.00002 0.00259 0.00028 0.00287 -3.07110 D61 0.00747 0.00005 0.00115 0.00130 0.00245 0.00991 Item Value Threshold Converged? Maximum Force 0.006702 0.002500 NO RMS Force 0.000952 0.001667 YES Maximum Displacement 0.346232 0.010000 NO RMS Displacement 0.086159 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403498 0.000000 3 C 1.384711 2.400412 0.000000 4 C 2.420258 1.382301 2.775852 0.000000 5 C 4.360995 5.228143 2.978287 5.053512 0.000000 6 C 2.452249 2.821487 1.411606 2.450324 2.604234 7 C 2.833181 2.439241 2.440016 1.416025 3.921733 8 C 5.824260 6.615702 4.446975 6.288494 1.524802 9 C 3.805281 4.301406 2.522234 3.812679 1.532327 10 C 6.758140 7.724848 5.403326 7.561861 2.518946 11 N 4.191755 3.666849 3.700194 2.397056 4.436127 12 N 6.160789 6.869588 4.871141 6.506571 2.450592 13 O 8.027233 8.920963 6.656038 8.638250 3.698910 14 O 4.823341 5.066619 3.644893 4.279290 2.380830 15 O 6.644392 7.764576 5.370749 7.811082 2.854745 16 H 1.085877 2.169278 2.149521 3.405231 4.964971 17 H 2.163668 1.087837 3.389047 2.137160 6.287256 18 H 2.125145 3.377263 1.084893 3.860586 2.578476 19 H 3.408074 2.147749 3.864365 1.088532 6.022405 20 H 4.477212 5.429866 3.157025 5.368298 1.099008 21 H 4.013936 5.045271 2.716006 5.104598 1.093489 22 H 6.290722 6.916875 4.923006 6.396499 2.148138 23 H 4.760469 3.963675 4.497643 2.586740 5.443862 24 H 4.778516 4.481217 4.018882 3.310679 4.015813 25 H 7.166029 7.832230 5.873072 7.392376 3.340775 26 H 6.103703 6.940251 4.880199 6.761667 2.722728 27 H 8.622415 9.601752 7.274813 9.411482 4.387658 6 7 8 9 10 6 C 0.000000 7 C 1.433849 0.000000 8 C 3.884952 5.030662 0.000000 9 C 1.479960 2.529692 2.532044 0.000000 10 C 5.113415 6.371588 1.527691 3.859173 0.000000 11 N 2.442502 1.359182 5.229169 2.906462 6.666061 12 N 4.289747 5.296481 1.474192 3.113765 2.472966 13 O 6.215261 7.368137 2.378998 4.846332 1.351180 14 O 2.376200 2.868623 2.748738 1.234199 4.163733 15 O 5.390743 6.757303 2.449972 4.357416 1.215453 16 H 3.432219 3.919047 6.439049 4.671277 7.200360 17 H 3.909306 3.418402 7.687212 5.389229 8.768526 18 H 2.159611 3.425656 4.050198 2.730944 4.755397 19 H 3.431838 2.158006 7.175871 4.683609 8.505631 20 H 3.002703 4.326316 2.163215 2.144155 2.626037 21 H 2.782155 4.170422 2.149764 2.190207 2.872449 22 H 4.099037 5.040874 1.093688 2.623635 2.148736 23 H 3.353367 2.058611 6.206814 3.914281 7.655033 24 H 2.624675 2.048070 4.571810 2.524668 6.021961 25 H 5.216882 6.138011 2.058739 3.964776 2.705041 26 H 4.574707 5.682628 2.055875 3.609915 2.635274 27 H 6.967213 8.182548 3.214721 5.653953 1.879081 11 12 13 14 15 11 N 0.000000 12 N 5.433499 0.000000 13 O 7.469435 2.980838 0.000000 14 O 2.634966 3.260862 4.863147 0.000000 15 O 7.257017 3.348317 2.250442 4.918737 0.000000 16 H 5.277559 6.782653 8.517604 5.767956 6.913135 17 H 4.532781 7.909432 9.982843 6.134179 8.754004 18 H 4.591452 4.565058 6.071590 3.956547 4.537270 19 H 2.612360 7.338129 9.523283 4.946778 8.821405 20 H 4.909311 3.389588 3.844242 2.942980 2.660762 21 H 4.906128 2.600418 4.140401 3.226729 2.908287 22 H 4.975952 2.074981 2.542622 2.349532 3.210772 23 H 1.007857 6.349949 8.419527 3.569926 8.263104 24 H 1.012894 4.808717 6.704870 1.871178 6.732640 25 H 6.116544 1.018429 2.719404 3.874708 3.723152 26 H 6.013965 1.020438 3.283985 4.025569 3.199292 27 H 8.357315 3.805243 0.977531 5.761023 2.282168 16 17 18 19 20 16 H 0.000000 17 H 2.502587 0.000000 18 H 2.448461 4.276646 0.000000 19 H 4.306686 2.464023 4.949082 0.000000 20 H 4.978064 6.453895 2.620264 6.355560 0.000000 21 H 4.457182 6.047177 2.084919 6.131144 1.745757 22 H 7.016711 8.004219 4.700783 7.186123 2.615476 23 H 5.829503 4.651474 5.459154 2.361560 5.900251 24 H 5.850576 5.420681 4.743474 3.621412 4.530886 25 H 7.800474 8.875078 5.571643 8.171064 4.181297 26 H 6.589044 7.934130 4.429557 7.650877 3.619607 27 H 9.022049 10.645156 6.587560 10.331487 4.385777 21 22 23 24 25 21 H 0.000000 22 H 3.038603 0.000000 23 H 5.892235 5.904423 0.000000 24 H 4.647251 4.172924 1.760388 0.000000 25 H 3.576759 2.337875 6.988582 5.395394 0.000000 26 H 2.455455 2.928050 6.937555 5.511783 1.637380 27 H 4.716184 3.470821 9.320571 7.619154 3.545504 26 27 26 H 0.000000 27 H 3.925349 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988232 2.022064 0.148260 2 6 0 -4.107632 1.175892 0.175493 3 6 0 -1.729281 1.460211 0.018702 4 6 0 -3.958225 -0.193650 0.062400 5 6 0 1.052201 0.415652 -0.187324 6 6 0 -1.527151 0.067978 -0.097333 7 6 0 -2.680042 -0.784464 -0.086979 8 6 0 2.327780 -0.357362 0.129489 9 6 0 -0.171196 -0.504835 -0.250800 10 6 0 3.569965 0.442189 -0.259785 11 7 0 -2.578235 -2.133512 -0.217664 12 7 0 2.352539 -0.704215 1.562081 13 8 0 4.672247 -0.339131 -0.273964 14 8 0 0.009215 -1.705480 -0.472499 15 8 0 3.616302 1.638601 -0.469013 16 1 0 -3.104391 3.098383 0.232962 17 1 0 -5.105513 1.596299 0.279811 18 1 0 -0.870988 2.123386 -0.004222 19 1 0 -4.831368 -0.843597 0.072051 20 1 0 1.149361 0.919309 -1.159286 21 1 0 0.923841 1.216433 0.546154 22 1 0 2.322986 -1.299849 -0.425352 23 1 0 -3.407358 -2.706446 -0.208935 24 1 0 -1.660214 -2.541357 -0.347495 25 1 0 3.149777 -1.305769 1.761435 26 1 0 2.474552 0.142602 2.118236 27 1 0 5.427944 0.250715 -0.465201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3902162 0.2819242 0.2472735 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.3983140834 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475404703 A.U. after 12 cycles Convg = 0.9749D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005182261 RMS 0.000819239 Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 3.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00325 0.00585 0.00770 0.01357 Eigenvalues --- 0.01879 0.01920 0.01944 0.01967 0.01994 Eigenvalues --- 0.02027 0.02042 0.02054 0.02207 0.02699 Eigenvalues --- 0.02797 0.03414 0.03971 0.04030 0.04154 Eigenvalues --- 0.04331 0.04999 0.05345 0.05473 0.06677 Eigenvalues --- 0.09570 0.12471 0.15546 0.15915 0.16000 Eigenvalues --- 0.16002 0.16023 0.16044 0.16140 0.16294 Eigenvalues --- 0.17222 0.17760 0.18326 0.21240 0.22040 Eigenvalues --- 0.22578 0.24214 0.24404 0.24557 0.25404 Eigenvalues --- 0.26381 0.27036 0.30147 0.32926 0.34254 Eigenvalues --- 0.34459 0.34851 0.36345 0.37243 0.38175 Eigenvalues --- 0.40064 0.42426 0.43690 0.43823 0.43946 Eigenvalues --- 0.43963 0.44016 0.44049 0.44123 0.44415 Eigenvalues --- 0.45112 0.51175 0.59476 0.60998 0.63055 Eigenvalues --- 0.69355 0.78383 0.85710 0.98179 1.03619 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04919 -0.04919 Cosine: 1.000 > 0.970 Length: 0.999 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02735987 RMS(Int)= 0.00023325 Iteration 2 RMS(Cart)= 0.00040162 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65223 0.00051 0.00002 0.00092 0.00094 2.65316 R2 2.61672 -0.00031 0.00003 -0.00041 -0.00038 2.61634 R3 2.05201 -0.00037 -0.00004 -0.00084 -0.00088 2.05113 R4 2.61217 -0.00007 0.00005 0.00002 0.00007 2.61224 R5 2.05571 -0.00042 -0.00004 -0.00090 -0.00094 2.05477 R6 2.66755 0.00020 -0.00007 0.00063 0.00056 2.66811 R7 2.05015 0.00002 0.00001 -0.00059 -0.00058 2.04957 R8 2.67590 0.00028 0.00002 0.00059 0.00060 2.67650 R9 2.05703 -0.00045 -0.00002 -0.00083 -0.00086 2.05617 R10 2.88146 0.00145 0.00003 0.00396 0.00399 2.88545 R11 2.89568 0.00030 0.00004 0.00160 0.00163 2.89731 R12 2.07683 -0.00047 -0.00005 -0.00204 -0.00208 2.07474 R13 2.06639 0.00043 0.00014 0.00111 0.00125 2.06764 R14 2.70958 0.00065 -0.00013 0.00008 -0.00004 2.70954 R15 2.79672 -0.00305 -0.00002 -0.00602 -0.00604 2.79068 R16 2.56848 -0.00085 -0.00001 -0.00111 -0.00112 2.56736 R17 2.88692 -0.00032 0.00019 0.00206 0.00225 2.88916 R18 2.78582 -0.00060 -0.00015 -0.00376 -0.00391 2.78191 R19 2.06677 -0.00036 -0.00000 -0.00019 -0.00020 2.06658 R20 2.33230 0.00201 -0.00007 0.00177 0.00170 2.33400 R21 2.55336 0.00518 0.00016 0.00891 0.00907 2.56243 R22 2.29687 -0.00286 -0.00002 -0.00267 -0.00269 2.29419 R23 1.90457 -0.00036 -0.00003 -0.00055 -0.00058 1.90400 R24 1.91409 -0.00026 -0.00001 0.00056 0.00055 1.91464 R25 1.92455 -0.00011 -0.00001 -0.00037 -0.00038 1.92417 R26 1.92835 -0.00015 -0.00001 -0.00051 -0.00052 1.92783 R27 1.84727 -0.00138 0.00003 -0.00079 -0.00076 1.84651 A1 2.07411 -0.00017 -0.00002 -0.00023 -0.00025 2.07386 A2 2.10687 0.00004 0.00001 -0.00024 -0.00023 2.10664 A3 2.10219 0.00013 0.00001 0.00047 0.00048 2.10267 A4 2.10545 0.00037 0.00001 0.00071 0.00071 2.10616 A5 2.09496 -0.00013 -0.00002 -0.00048 -0.00050 2.09446 A6 2.08276 -0.00024 0.00001 -0.00022 -0.00021 2.08255 A7 2.13894 -0.00014 -0.00006 -0.00056 -0.00062 2.13832 A8 2.06375 0.00073 0.00006 0.00171 0.00176 2.06551 A9 2.08045 -0.00059 -0.00000 -0.00111 -0.00112 2.07933 A10 2.11715 -0.00002 -0.00001 -0.00035 -0.00036 2.11679 A11 2.09919 -0.00003 -0.00002 -0.00018 -0.00020 2.09899 A12 2.06673 0.00005 0.00003 0.00057 0.00059 2.06733 A13 1.95192 0.00050 0.00002 -0.00509 -0.00507 1.94685 A14 1.91998 -0.00032 0.00027 -0.00078 -0.00051 1.91947 A15 1.90719 0.00035 0.00010 0.00331 0.00339 1.91058 A16 1.88519 0.00010 0.00064 0.00390 0.00454 1.88973 A17 1.95409 -0.00084 -0.00097 -0.00326 -0.00423 1.94986 A18 1.84211 0.00017 -0.00003 0.00234 0.00232 1.84443 A19 2.06080 0.00046 0.00013 0.00103 0.00115 2.06195 A20 2.11935 -0.00260 -0.00032 -0.00325 -0.00357 2.11577 A21 2.10288 0.00215 0.00019 0.00231 0.00250 2.10537 A22 2.06974 -0.00050 -0.00005 -0.00052 -0.00058 2.06916 A23 2.08504 -0.00009 0.00010 0.00152 0.00162 2.08667 A24 2.12841 0.00060 -0.00005 -0.00100 -0.00105 2.12736 A25 1.94115 -0.00003 0.00010 0.00054 0.00064 1.94178 A26 1.91266 0.00041 -0.00013 0.00173 0.00160 1.91426 A27 1.90477 -0.00018 0.00008 -0.00279 -0.00272 1.90205 A28 1.93596 -0.00015 -0.00011 0.00171 0.00159 1.93756 A29 1.90214 -0.00005 -0.00002 -0.00341 -0.00343 1.89871 A30 1.86535 -0.00001 0.00008 0.00216 0.00225 1.86760 A31 2.08828 -0.00264 -0.00053 0.00055 0.00001 2.08829 A32 2.06589 0.00052 0.00053 -0.00255 -0.00203 2.06386 A33 2.12831 0.00212 0.00002 0.00227 0.00229 2.13060 A34 1.94267 -0.00011 -0.00010 -0.00277 -0.00287 1.93980 A35 2.20190 0.00100 -0.00001 0.00350 0.00349 2.20539 A36 2.13682 -0.00088 0.00012 -0.00066 -0.00055 2.13628 A37 2.09645 0.00026 0.00000 0.00062 0.00062 2.09706 A38 2.07129 -0.00076 -0.00000 -0.00361 -0.00361 2.06768 A39 2.11510 0.00050 0.00005 0.00287 0.00291 2.11801 A40 1.92021 -0.00016 0.00022 0.00198 0.00219 1.92240 A41 1.91388 0.00025 -0.00004 0.00175 0.00170 1.91558 A42 1.86490 -0.00004 0.00007 0.00068 0.00074 1.86565 A43 1.85855 -0.00063 0.00020 0.00012 0.00032 1.85887 D1 -0.01051 -0.00001 -0.00019 0.00220 0.00202 -0.00849 D2 3.13815 -0.00011 -0.00005 0.00090 0.00086 3.13901 D3 3.13725 -0.00004 -0.00003 0.00145 0.00142 3.13867 D4 0.00273 -0.00013 0.00011 0.00015 0.00026 0.00299 D5 0.00847 -0.00001 0.00013 -0.00206 -0.00193 0.00654 D6 3.13849 0.00004 0.00010 0.00172 0.00182 3.14030 D7 -3.13927 0.00001 -0.00003 -0.00131 -0.00134 -3.14061 D8 -0.00925 0.00006 -0.00006 0.00247 0.00241 -0.00685 D9 -0.00273 -0.00002 -0.00006 0.00065 0.00058 -0.00214 D10 -3.12855 -0.00015 0.00029 -0.00226 -0.00197 -3.13052 D11 3.13185 0.00007 -0.00020 0.00194 0.00173 3.13358 D12 0.00603 -0.00005 0.00015 -0.00097 -0.00082 0.00521 D13 0.00653 0.00007 0.00017 -0.00089 -0.00072 0.00581 D14 3.12876 0.00026 0.00025 0.00422 0.00446 3.13322 D15 -3.12338 0.00001 0.00020 -0.00472 -0.00451 -3.12789 D16 -0.00115 0.00020 0.00028 0.00039 0.00066 -0.00049 D17 0.01777 0.00007 0.00037 -0.00361 -0.00325 0.01452 D18 -3.12224 -0.00006 0.00035 -0.00527 -0.00493 -3.12717 D19 -3.13931 0.00019 0.00001 -0.00076 -0.00075 -3.14006 D20 0.00387 0.00006 -0.00000 -0.00242 -0.00243 0.00144 D21 2.81078 0.00009 -0.00128 -0.01079 -0.01206 2.79872 D22 -1.32550 0.00017 -0.00144 -0.00705 -0.00849 -1.33399 D23 0.71164 0.00029 -0.00137 -0.00507 -0.00643 0.70521 D24 0.71587 -0.00015 -0.00227 -0.01185 -0.01413 0.70174 D25 2.86277 -0.00007 -0.00244 -0.00812 -0.01056 2.85222 D26 -1.38327 0.00005 -0.00237 -0.00613 -0.00850 -1.39177 D27 -1.29883 -0.00038 -0.00244 -0.01612 -0.01857 -1.31740 D28 0.84808 -0.00030 -0.00261 -0.01239 -0.01500 0.83307 D29 2.88522 -0.00018 -0.00254 -0.01040 -0.01295 2.87228 D30 2.78915 -0.00009 0.00496 -0.03813 -0.03316 2.75599 D31 -0.39188 0.00007 0.00554 -0.03019 -0.02464 -0.41652 D32 -1.37887 -0.00010 0.00572 -0.03967 -0.03394 -1.41281 D33 1.72329 0.00005 0.00631 -0.03173 -0.02542 1.69787 D34 0.64195 -0.00030 0.00554 -0.03628 -0.03075 0.61120 D35 -2.53908 -0.00014 0.00613 -0.02834 -0.02222 -2.56130 D36 -0.01930 -0.00009 -0.00041 0.00366 0.00325 -0.01605 D37 3.12067 0.00004 -0.00039 0.00537 0.00498 3.12565 D38 3.14147 -0.00023 -0.00048 -0.00134 -0.00183 3.13965 D39 -0.00175 -0.00010 -0.00046 0.00037 -0.00010 -0.00185 D40 0.07433 -0.00043 0.00277 -0.00607 -0.00329 0.07103 D41 -3.02637 -0.00055 0.00214 -0.01419 -0.01205 -3.03842 D42 -3.08709 -0.00025 0.00284 -0.00085 0.00200 -3.08510 D43 0.09539 -0.00037 0.00222 -0.00897 -0.00676 0.08863 D44 0.00106 -0.00011 -0.00161 -0.00231 -0.00391 -0.00285 D45 3.11471 -0.00037 -0.00028 -0.00684 -0.00712 3.10760 D46 -3.13889 -0.00025 -0.00163 -0.00403 -0.00566 3.13864 D47 -0.02524 -0.00050 -0.00030 -0.00856 -0.00886 -0.03410 D48 -2.89357 0.00012 0.00051 -0.00637 -0.00586 -2.89943 D49 0.31136 0.00017 0.00053 -0.00757 -0.00704 0.30432 D50 1.25615 -0.00028 0.00069 -0.01016 -0.00947 1.24668 D51 -1.82211 -0.00023 0.00070 -0.01136 -0.01065 -1.83276 D52 -0.79288 -0.00015 0.00066 -0.01172 -0.01106 -0.80394 D53 2.41205 -0.00011 0.00068 -0.01292 -0.01224 2.39981 D54 3.03535 -0.00019 -0.00003 -0.01027 -0.01031 3.02504 D55 -1.20155 -0.00018 0.00016 -0.00725 -0.00709 -1.20864 D56 -1.09787 -0.00004 -0.00007 -0.00724 -0.00732 -1.10519 D57 0.94842 -0.00004 0.00012 -0.00422 -0.00410 0.94432 D58 0.97351 -0.00019 -0.00010 -0.00911 -0.00921 0.96430 D59 3.01979 -0.00018 0.00009 -0.00608 -0.00599 3.01380 D60 -3.07110 -0.00002 0.00014 -0.00090 -0.00075 -3.07185 D61 0.00991 0.00002 0.00012 0.00043 0.00055 0.01046 Item Value Threshold Converged? Maximum Force 0.005182 0.002500 NO RMS Force 0.000819 0.001667 YES Maximum Displacement 0.103823 0.010000 NO RMS Displacement 0.027472 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403993 0.000000 3 C 1.384510 2.400491 0.000000 4 C 2.421211 1.382337 2.776808 0.000000 5 C 4.353483 5.222531 2.971169 5.051145 0.000000 6 C 2.451919 2.820636 1.411901 2.450158 2.602247 7 C 2.834058 2.439304 2.441093 1.416344 3.921208 8 C 5.807178 6.600091 4.431909 6.276991 1.526912 9 C 3.800334 4.297354 2.517152 3.810788 1.533192 10 C 6.757746 7.723484 5.403211 7.560195 2.522216 11 N 4.192139 3.667210 3.700085 2.397958 4.436674 12 N 6.114257 6.829285 4.832217 6.479989 2.452037 13 O 8.026012 8.917448 6.655631 8.633519 3.705622 14 O 4.822599 5.067266 3.643141 4.281882 2.380920 15 O 6.660802 7.778618 5.385373 7.821637 2.859784 16 H 1.085412 2.169201 2.149244 3.405481 4.956340 17 H 2.163400 1.087340 3.388462 2.136652 6.280698 18 H 2.125810 3.377862 1.084586 3.861272 2.567438 19 H 3.408419 2.147282 3.864871 1.088078 6.020844 20 H 4.502556 5.452387 3.181037 5.386710 1.097907 21 H 3.982504 5.019752 2.686285 5.087707 1.094148 22 H 6.277607 6.902593 4.910693 6.382666 2.147915 23 H 4.762107 3.965493 4.498258 2.588632 5.444024 24 H 4.775383 4.479211 4.014663 3.310186 4.014046 25 H 7.117208 7.786355 5.833308 7.357865 3.342528 26 H 6.058498 6.904362 4.844450 6.742983 2.728531 27 H 8.629387 9.605488 7.281227 9.411900 4.394917 6 7 8 9 10 6 C 0.000000 7 C 1.433826 0.000000 8 C 3.875528 5.022191 0.000000 9 C 1.476762 2.528682 2.530148 0.000000 10 C 5.112629 6.369459 1.528879 3.857886 0.000000 11 N 2.441258 1.358587 5.223448 2.906269 6.660833 12 N 4.270293 5.281143 1.472122 3.116645 2.473618 13 O 6.213092 7.363085 2.381523 4.845571 1.355978 14 O 2.375583 2.871003 2.747597 1.235099 4.154683 15 O 5.399975 6.764514 2.451962 4.359581 1.214031 16 H 3.431811 3.919465 6.420421 4.665948 7.201040 17 H 3.907959 3.418018 7.670077 5.384686 8.766664 18 H 2.158933 3.425782 4.032387 2.723868 4.755175 19 H 3.431572 2.158292 7.165426 4.682599 8.503436 20 H 3.019058 4.340493 2.163877 2.147487 2.623470 21 H 2.768626 4.159970 2.154586 2.188470 2.887840 22 H 4.086416 5.027338 1.093584 2.615019 2.147175 23 H 3.352320 2.058177 6.199868 3.913779 7.648696 24 H 2.619715 2.045638 4.567485 2.521713 6.012820 25 H 5.192644 6.114401 2.058256 3.962070 2.710631 26 H 4.564018 5.677051 2.055012 3.620959 2.635528 27 H 6.969072 8.180918 3.217273 5.653931 1.883168 11 12 13 14 15 11 N 0.000000 12 N 5.432403 0.000000 13 O 7.460301 2.976967 0.000000 14 O 2.638015 3.278930 4.853592 0.000000 15 O 7.257541 3.353986 2.253151 4.909171 0.000000 16 H 5.277497 6.728604 8.518094 5.766549 6.932929 17 H 4.533145 7.864687 9.978663 6.134686 8.768668 18 H 4.589907 4.519315 6.072378 3.951597 4.553832 19 H 2.614569 7.315247 9.517376 4.950771 8.830604 20 H 4.915734 3.387760 3.850094 2.935949 2.653886 21 H 4.902121 2.600243 4.156172 3.229653 2.933556 22 H 4.961521 2.074789 2.544010 2.336325 3.206949 23 H 1.007552 6.346436 8.408255 3.572674 8.263082 24 H 1.013186 4.820845 6.692799 1.871058 6.725390 25 H 6.104657 1.018226 2.717803 3.883594 3.733524 26 H 6.023591 1.020163 3.277121 4.049747 3.208467 27 H 8.349215 3.803404 0.977129 5.749425 2.285817 16 17 18 19 20 16 H 0.000000 17 H 2.501917 0.000000 18 H 2.450002 4.276872 0.000000 19 H 4.306237 2.463196 4.949323 0.000000 20 H 5.005618 6.476798 2.645946 6.372406 0.000000 21 H 4.422051 6.019646 2.045102 6.116272 1.746940 22 H 7.004371 7.989277 4.688618 7.172462 2.617485 23 H 5.830744 4.653682 5.458382 2.365444 5.907474 24 H 5.846924 5.419035 4.737135 3.623423 4.526344 25 H 7.745368 8.824179 5.528527 8.138695 4.181193 26 H 6.532747 7.892681 4.383030 7.636418 3.618857 27 H 9.032355 10.648998 6.596260 10.330137 4.390516 21 22 23 24 25 21 H 0.000000 22 H 3.039804 0.000000 23 H 5.887125 5.888997 0.000000 24 H 4.645909 4.157178 1.761820 0.000000 25 H 3.579749 2.336389 6.973265 5.397097 0.000000 26 H 2.462609 2.927970 6.944844 5.533897 1.637449 27 H 4.735996 3.470647 9.310389 7.605919 3.547145 26 27 26 H 0.000000 27 H 3.921187 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983333 2.020099 0.151393 2 6 0 -4.103069 1.173791 0.185341 3 6 0 -1.725895 1.458084 0.010477 4 6 0 -3.955631 -0.195817 0.070059 5 6 0 1.049687 0.421561 -0.212264 6 6 0 -1.525985 0.065466 -0.108331 7 6 0 -2.678439 -0.787343 -0.087759 8 6 0 2.319062 -0.347999 0.145401 9 6 0 -0.172292 -0.502746 -0.267947 10 6 0 3.571412 0.428876 -0.261483 11 7 0 -2.575582 -2.136073 -0.214673 12 7 0 2.328179 -0.646609 1.586891 13 8 0 4.671116 -0.363708 -0.227757 14 8 0 0.013435 -1.705219 -0.480158 15 8 0 3.630895 1.613249 -0.521471 16 1 0 -3.098819 3.095775 0.239164 17 1 0 -5.099399 1.594497 0.297770 18 1 0 -0.866441 2.119115 -0.016040 19 1 0 -4.828888 -0.844702 0.086893 20 1 0 1.164837 0.899501 -1.193954 21 1 0 0.906382 1.239731 0.499931 22 1 0 2.313413 -1.307148 -0.379889 23 1 0 -3.402811 -2.710903 -0.194038 24 1 0 -1.656945 -2.539157 -0.356714 25 1 0 3.113859 -1.253003 1.814438 26 1 0 2.456012 0.215679 2.116844 27 1 0 5.433945 0.210986 -0.434156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3911946 0.2819690 0.2478732 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.5428175712 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475516839 A.U. after 11 cycles Convg = 0.9225D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001991398 RMS 0.000402471 Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 9.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00347 0.00634 0.00742 0.01323 Eigenvalues --- 0.01884 0.01904 0.01966 0.01984 0.02004 Eigenvalues --- 0.02036 0.02051 0.02099 0.02286 0.02677 Eigenvalues --- 0.02880 0.03342 0.03970 0.03992 0.04144 Eigenvalues --- 0.04305 0.04996 0.05278 0.05488 0.06667 Eigenvalues --- 0.09583 0.12721 0.15274 0.15932 0.16001 Eigenvalues --- 0.16002 0.16043 0.16085 0.16148 0.16168 Eigenvalues --- 0.17143 0.17888 0.18880 0.21809 0.22239 Eigenvalues --- 0.22604 0.23880 0.24518 0.24591 0.25394 Eigenvalues --- 0.26757 0.27302 0.29953 0.33303 0.34269 Eigenvalues --- 0.34570 0.35023 0.36197 0.37836 0.38850 Eigenvalues --- 0.40617 0.41548 0.43000 0.43706 0.43845 Eigenvalues --- 0.43959 0.44016 0.44056 0.44061 0.44392 Eigenvalues --- 0.44944 0.47455 0.58385 0.61004 0.63061 Eigenvalues --- 0.65045 0.74534 0.85533 0.96493 0.99118 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.30775 -0.04585 -0.26190 Cosine: 0.966 > 0.500 Length: 0.923 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05303580 RMS(Int)= 0.00065600 Iteration 2 RMS(Cart)= 0.00156091 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65316 0.00018 0.00040 0.00047 0.00087 2.65403 R2 2.61634 -0.00024 0.00005 -0.00059 -0.00054 2.61581 R3 2.05113 -0.00006 -0.00046 -0.00011 -0.00057 2.05056 R4 2.61224 -0.00024 0.00026 -0.00055 -0.00029 2.61195 R5 2.05477 -0.00008 -0.00050 -0.00011 -0.00060 2.05417 R6 2.66811 0.00050 -0.00022 0.00142 0.00120 2.66931 R7 2.04957 -0.00004 -0.00011 -0.00019 -0.00030 2.04927 R8 2.67650 0.00002 0.00028 0.00018 0.00046 2.67696 R9 2.05617 -0.00016 -0.00040 -0.00027 -0.00066 2.05551 R10 2.88545 0.00050 0.00139 0.00072 0.00211 2.88756 R11 2.89731 0.00045 0.00070 0.00231 0.00301 2.90032 R12 2.07474 0.00010 -0.00088 0.00058 -0.00030 2.07445 R13 2.06764 -0.00032 0.00111 -0.00077 0.00035 2.06799 R14 2.70954 0.00056 -0.00069 0.00112 0.00043 2.70997 R15 2.79068 -0.00131 -0.00199 -0.00331 -0.00530 2.78538 R16 2.56736 -0.00042 -0.00040 -0.00076 -0.00116 2.56620 R17 2.88916 -0.00084 0.00170 -0.00182 -0.00012 2.88904 R18 2.78191 0.00009 -0.00201 0.00006 -0.00194 2.77996 R19 2.06658 -0.00030 -0.00008 -0.00117 -0.00125 2.06533 R20 2.33400 0.00138 0.00015 0.00139 0.00154 2.33554 R21 2.56243 0.00199 0.00362 0.00410 0.00773 2.57015 R22 2.29419 -0.00152 -0.00093 -0.00146 -0.00239 2.29180 R23 1.90400 -0.00011 -0.00033 -0.00006 -0.00039 1.90360 R24 1.91464 -0.00023 0.00013 0.00016 0.00029 1.91494 R25 1.92417 -0.00005 -0.00019 -0.00013 -0.00031 1.92385 R26 1.92783 -0.00003 -0.00019 -0.00008 -0.00027 1.92756 R27 1.84651 -0.00113 -0.00008 -0.00094 -0.00102 1.84549 A1 2.07386 -0.00006 -0.00019 -0.00017 -0.00036 2.07350 A2 2.10664 -0.00002 -0.00001 -0.00028 -0.00029 2.10635 A3 2.10267 0.00008 0.00019 0.00046 0.00065 2.10332 A4 2.10616 0.00027 0.00026 0.00085 0.00111 2.10727 A5 2.09446 -0.00007 -0.00024 -0.00020 -0.00045 2.09401 A6 2.08255 -0.00020 -0.00001 -0.00064 -0.00065 2.08190 A7 2.13832 -0.00005 -0.00048 -0.00027 -0.00075 2.13757 A8 2.06551 0.00032 0.00086 0.00138 0.00223 2.06774 A9 2.07933 -0.00027 -0.00037 -0.00113 -0.00150 2.07783 A10 2.11679 0.00000 -0.00017 -0.00025 -0.00042 2.11638 A11 2.09899 0.00000 -0.00016 0.00016 -0.00000 2.09899 A12 2.06733 -0.00001 0.00032 0.00013 0.00045 2.06778 A13 1.94685 0.00103 -0.00145 0.00391 0.00242 1.94926 A14 1.91947 -0.00030 0.00128 0.00119 0.00244 1.92191 A15 1.91058 -0.00041 0.00156 -0.00291 -0.00141 1.90918 A16 1.88973 -0.00031 0.00481 0.00055 0.00535 1.89509 A17 1.94986 -0.00038 -0.00648 -0.00341 -0.00989 1.93997 A18 1.84443 0.00032 0.00056 0.00059 0.00118 1.84561 A19 2.06195 -0.00002 0.00103 0.00002 0.00106 2.06301 A20 2.11577 -0.00051 -0.00279 -0.00071 -0.00350 2.11228 A21 2.10537 0.00053 0.00178 0.00066 0.00244 2.10781 A22 2.06916 -0.00014 -0.00046 -0.00023 -0.00069 2.06847 A23 2.08667 -0.00013 0.00104 -0.00003 0.00101 2.08767 A24 2.12736 0.00028 -0.00058 0.00026 -0.00032 2.12704 A25 1.94178 -0.00018 0.00072 0.00090 0.00162 1.94340 A26 1.91426 0.00029 -0.00020 0.00017 -0.00003 1.91423 A27 1.90205 -0.00008 -0.00043 -0.00108 -0.00151 1.90055 A28 1.93756 0.00003 -0.00010 0.00005 -0.00005 1.93750 A29 1.89871 0.00004 -0.00114 0.00026 -0.00088 1.89783 A30 1.86760 -0.00011 0.00114 -0.00038 0.00076 1.86836 A31 2.08829 -0.00097 -0.00281 -0.00285 -0.00569 2.08260 A32 2.06386 0.00030 0.00218 0.00199 0.00414 2.06800 A33 2.13060 0.00067 0.00083 0.00040 0.00120 2.13180 A34 1.93980 -0.00001 -0.00143 -0.00003 -0.00146 1.93834 A35 2.20539 0.00081 0.00100 0.00307 0.00407 2.20946 A36 2.13628 -0.00081 0.00044 -0.00287 -0.00243 2.13385 A37 2.09706 0.00021 0.00020 0.00100 0.00116 2.09823 A38 2.06768 -0.00039 -0.00111 -0.00207 -0.00322 2.06446 A39 2.11801 0.00018 0.00114 0.00119 0.00230 2.12030 A40 1.92240 -0.00038 0.00182 -0.00183 -0.00001 1.92239 A41 1.91558 0.00027 0.00029 0.00112 0.00141 1.91699 A42 1.86565 0.00002 0.00063 -0.00036 0.00026 1.86591 A43 1.85887 -0.00094 0.00119 -0.00406 -0.00287 1.85600 D1 -0.00849 -0.00005 -0.00037 -0.00072 -0.00109 -0.00958 D2 3.13901 -0.00010 0.00002 -0.00240 -0.00239 3.13662 D3 3.13867 -0.00010 0.00029 -0.00287 -0.00257 3.13610 D4 0.00299 -0.00014 0.00068 -0.00455 -0.00387 -0.00089 D5 0.00654 0.00001 0.00008 -0.00145 -0.00136 0.00517 D6 3.14030 -0.00010 0.00109 -0.00468 -0.00359 3.13671 D7 -3.14061 0.00006 -0.00058 0.00069 0.00012 -3.14050 D8 -0.00685 -0.00005 0.00043 -0.00254 -0.00211 -0.00896 D9 -0.00214 -0.00000 -0.00016 0.00091 0.00075 -0.00140 D10 -3.13052 -0.00009 0.00095 -0.00350 -0.00255 -3.13307 D11 3.13358 0.00004 -0.00055 0.00258 0.00204 3.13562 D12 0.00521 -0.00005 0.00057 -0.00183 -0.00126 0.00394 D13 0.00581 0.00008 0.00071 0.00331 0.00401 0.00983 D14 3.13322 0.00006 0.00270 0.00092 0.00361 3.13683 D15 -3.12789 0.00019 -0.00032 0.00655 0.00623 -3.12166 D16 -0.00049 0.00017 0.00167 0.00417 0.00584 0.00535 D17 0.01452 0.00009 0.00095 0.00100 0.00194 0.01646 D18 -3.12717 -0.00001 0.00032 -0.00185 -0.00154 -3.12871 D19 -3.14006 0.00018 -0.00015 0.00533 0.00518 -3.13488 D20 0.00144 0.00007 -0.00077 0.00248 0.00170 0.00314 D21 2.79872 -0.00003 -0.01050 -0.01948 -0.02998 2.76874 D22 -1.33399 0.00009 -0.01028 -0.01868 -0.02896 -1.36295 D23 0.70521 0.00007 -0.00927 -0.01966 -0.02892 0.67629 D24 0.70174 -0.00012 -0.01645 -0.02351 -0.03995 0.66179 D25 2.85222 0.00000 -0.01623 -0.02271 -0.03893 2.81328 D26 -1.39177 -0.00001 -0.01521 -0.02369 -0.03890 -1.43066 D27 -1.31740 -0.00009 -0.01873 -0.02322 -0.04196 -1.35936 D28 0.83307 0.00003 -0.01851 -0.02242 -0.04094 0.79214 D29 2.87228 0.00001 -0.01749 -0.02340 -0.04090 2.83138 D30 2.75599 0.00010 0.01618 0.05976 0.07595 2.83194 D31 -0.41652 -0.00008 0.02193 0.04318 0.06512 -0.35140 D32 -1.41281 0.00017 0.02002 0.06405 0.08410 -1.32872 D33 1.69787 -0.00001 0.02577 0.04747 0.07327 1.77113 D34 0.61120 0.00016 0.02005 0.06317 0.08318 0.69438 D35 -2.56130 -0.00002 0.02580 0.04659 0.07235 -2.48895 D36 -0.01605 -0.00013 -0.00119 -0.00301 -0.00420 -0.02025 D37 3.12565 -0.00002 -0.00056 -0.00009 -0.00065 3.12500 D38 3.13965 -0.00010 -0.00312 -0.00063 -0.00375 3.13589 D39 -0.00185 0.00001 -0.00248 0.00229 -0.00020 -0.00204 D40 0.07103 -0.00025 0.01372 -0.02522 -0.01150 0.05953 D41 -3.03842 -0.00005 0.00770 -0.00801 -0.00031 -3.03873 D42 -3.08510 -0.00027 0.01575 -0.02767 -0.01192 -3.09702 D43 0.08863 -0.00007 0.00973 -0.01046 -0.00073 0.08790 D44 -0.00285 -0.00001 -0.00976 -0.00203 -0.01179 -0.01464 D45 3.10760 -0.00013 -0.00366 0.00234 -0.00132 3.10628 D46 3.13864 -0.00012 -0.01041 -0.00498 -0.01538 3.12325 D47 -0.03410 -0.00024 -0.00431 -0.00061 -0.00492 -0.03901 D48 -2.89943 0.00003 0.00093 0.00145 0.00238 -2.89704 D49 0.30432 0.00008 0.00065 -0.00151 -0.00087 0.30345 D50 1.24668 -0.00024 0.00075 0.00057 0.00132 1.24800 D51 -1.83276 -0.00019 0.00047 -0.00240 -0.00193 -1.83469 D52 -0.80394 -0.00015 0.00011 0.00084 0.00095 -0.80299 D53 2.39981 -0.00010 -0.00017 -0.00212 -0.00230 2.39751 D54 3.02504 -0.00007 -0.00335 -0.01950 -0.02285 3.00218 D55 -1.20864 -0.00011 -0.00134 -0.02035 -0.02169 -1.23034 D56 -1.10519 -0.00008 -0.00265 -0.01820 -0.02085 -1.12604 D57 0.94432 -0.00011 -0.00064 -0.01905 -0.01969 0.92463 D58 0.96430 -0.00007 -0.00339 -0.01809 -0.02148 0.94282 D59 3.01380 -0.00011 -0.00138 -0.01894 -0.02032 2.99349 D60 -3.07185 -0.00003 0.00052 -0.00104 -0.00051 -3.07236 D61 0.01046 -0.00001 0.00081 0.00204 0.00284 0.01331 Item Value Threshold Converged? Maximum Force 0.001991 0.002500 YES RMS Force 0.000402 0.001667 YES Maximum Displacement 0.194765 0.010000 NO RMS Displacement 0.053010 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404455 0.000000 3 C 1.384226 2.400392 0.000000 4 C 2.422244 1.382186 2.777949 0.000000 5 C 4.339194 5.211353 2.957374 5.045537 0.000000 6 C 2.451727 2.819573 1.412538 2.450057 2.596910 7 C 2.835098 2.439097 2.442607 1.416585 3.919229 8 C 5.816101 6.613754 4.438209 6.294569 1.528030 9 C 3.795910 4.293467 2.512765 3.809288 1.534783 10 C 6.746066 7.715981 5.392150 7.558467 2.524484 11 N 4.192606 3.666973 3.700677 2.398342 4.439323 12 N 6.189870 6.913093 4.895054 6.562044 2.452100 13 O 8.021351 8.916979 6.650118 8.637572 3.710256 14 O 4.821184 5.066919 3.641067 4.283842 2.385902 15 O 6.640118 7.761411 5.368785 7.811712 2.865963 16 H 1.085112 2.169196 2.149130 3.405848 4.940396 17 H 2.163277 1.087021 3.387899 2.135854 6.268500 18 H 2.126815 3.378627 1.084428 3.862264 2.547885 19 H 3.408950 2.146853 3.865672 1.087727 6.016848 20 H 4.421936 5.385084 3.105439 5.340938 1.097749 21 H 4.001851 5.031864 2.707380 5.093891 1.094333 22 H 6.263982 6.893244 4.896160 6.378886 2.147298 23 H 4.763979 3.966953 4.499682 2.590349 5.446245 24 H 4.772887 4.476959 4.011800 3.309361 4.016917 25 H 7.188423 7.864762 5.889033 7.431482 3.341450 26 H 6.175134 7.028223 4.944241 6.859986 2.739661 27 H 8.615600 9.595508 7.268474 9.407437 4.397977 6 7 8 9 10 6 C 0.000000 7 C 1.434054 0.000000 8 C 3.886240 5.038728 0.000000 9 C 1.473958 2.528184 2.534467 0.000000 10 C 5.109148 6.369912 1.528814 3.856855 0.000000 11 N 2.440711 1.357973 5.240687 2.907306 6.665325 12 N 4.328027 5.350674 1.471094 3.138145 2.472679 13 O 6.212764 7.367187 2.383558 4.844577 1.360066 14 O 2.374540 2.872875 2.744062 1.235914 4.151335 15 O 5.393864 6.759937 2.453286 4.361483 1.212769 16 H 3.431817 3.920199 6.427442 4.661458 7.186585 17 H 3.906575 3.417378 7.683998 5.380483 8.758195 18 H 2.158445 3.426279 4.029923 2.717146 4.737159 19 H 3.431455 2.158507 7.185080 4.682004 8.503819 20 H 2.981036 4.312509 2.166518 2.152742 2.614662 21 H 2.776332 4.162507 2.154675 2.182948 2.910013 22 H 4.077773 5.024626 1.092924 2.607807 2.145984 23 H 3.352081 2.058119 6.217330 3.914507 7.653624 24 H 2.615985 2.043305 4.579294 2.520683 6.015684 25 H 5.238395 6.171952 2.057217 3.970866 2.718971 26 H 4.651107 5.775621 2.054966 3.660574 2.627408 27 H 6.963138 8.178326 3.217452 5.650646 1.884385 11 12 13 14 15 11 N 0.000000 12 N 5.490588 0.000000 13 O 7.466863 2.977904 0.000000 14 O 2.641676 3.273558 4.845932 0.000000 15 O 7.258425 3.354957 2.254203 4.911749 0.000000 16 H 5.277648 6.803925 8.511433 5.764697 6.908117 17 H 4.532702 7.952672 9.978060 6.134318 8.748985 18 H 4.589041 4.567090 6.059994 3.945936 4.531801 19 H 2.615900 7.399389 9.523791 4.954242 8.822076 20 H 4.912815 3.383620 3.850897 2.972123 2.635475 21 H 4.896332 2.583007 4.176252 3.213939 2.974163 22 H 4.964193 2.073982 2.543160 2.327034 3.205797 23 H 1.007344 6.405248 8.415615 3.576253 8.263815 24 H 1.013341 4.859132 6.695806 1.872673 6.727069 25 H 6.148958 1.018060 2.726701 3.860806 3.744911 26 H 6.103926 1.020020 3.266248 4.057864 3.205245 27 H 8.350334 3.803091 0.976590 5.741667 2.283918 16 17 18 19 20 16 H 0.000000 17 H 2.501375 0.000000 18 H 2.452229 4.277544 0.000000 19 H 4.305952 2.462091 4.949973 0.000000 20 H 4.915207 6.405490 2.552444 6.333571 0.000000 21 H 4.446610 6.031728 2.078340 6.119247 1.747744 22 H 6.988715 7.979689 4.667224 7.171758 2.634256 23 H 5.832258 4.655162 5.458403 2.368633 5.905405 24 H 5.844135 5.416949 4.732141 3.624590 4.538774 25 H 7.819582 8.908875 5.572045 8.214903 4.180207 26 H 6.651110 8.022511 4.467562 7.754393 3.612108 27 H 9.015847 10.637994 6.577460 10.327773 4.384742 21 22 23 24 25 21 H 0.000000 22 H 3.034583 0.000000 23 H 5.879164 5.892727 0.000000 24 H 4.633414 4.158754 1.762908 0.000000 25 H 3.568799 2.328229 7.018957 5.419391 0.000000 26 H 2.464176 2.926634 7.026320 5.588716 1.637358 27 H 4.760790 3.468591 9.312109 7.605125 3.558122 26 27 26 H 0.000000 27 H 3.907931 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984828 2.019824 0.156261 2 6 0 -4.108233 1.176939 0.156998 3 6 0 -1.726856 1.454331 0.038753 4 6 0 -3.964398 -0.191984 0.031304 5 6 0 1.040443 0.425689 -0.134481 6 6 0 -1.530312 0.061167 -0.086668 7 6 0 -2.686157 -0.787510 -0.103449 8 6 0 2.327144 -0.348702 0.147646 9 6 0 -0.176162 -0.506414 -0.215826 10 6 0 3.560586 0.446370 -0.281018 11 7 0 -2.584531 -2.134791 -0.239826 12 7 0 2.393394 -0.695776 1.575675 13 8 0 4.664703 -0.346921 -0.318360 14 8 0 0.015230 -1.707888 -0.433340 15 8 0 3.611168 1.637159 -0.505233 16 1 0 -3.099051 3.094837 0.249895 17 1 0 -5.104830 1.600275 0.252885 18 1 0 -0.863457 2.110458 0.034156 19 1 0 -4.840279 -0.836919 0.024870 20 1 0 1.127925 0.970281 -1.083596 21 1 0 0.900835 1.190953 0.635224 22 1 0 2.304037 -1.288493 -0.409797 23 1 0 -3.412167 -2.708994 -0.232533 24 1 0 -1.662806 -2.536482 -0.366026 25 1 0 3.177144 -1.322194 1.748257 26 1 0 2.558303 0.145134 2.128953 27 1 0 5.416133 0.238050 -0.534898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3873160 0.2815434 0.2471070 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.0338715342 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475566386 A.U. after 12 cycles Convg = 0.9533D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000990041 RMS 0.000230673 Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.19D-01 RLast= 2.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00104 0.00340 0.00595 0.00682 0.01227 Eigenvalues --- 0.01884 0.01895 0.01969 0.01993 0.02002 Eigenvalues --- 0.02036 0.02057 0.02087 0.02360 0.02700 Eigenvalues --- 0.03001 0.03307 0.03889 0.03983 0.04187 Eigenvalues --- 0.04303 0.04968 0.05224 0.05473 0.06736 Eigenvalues --- 0.09661 0.12625 0.15136 0.15910 0.16001 Eigenvalues --- 0.16002 0.16044 0.16074 0.16138 0.16173 Eigenvalues --- 0.17145 0.17898 0.18920 0.21900 0.22377 Eigenvalues --- 0.22592 0.23584 0.24522 0.24591 0.25395 Eigenvalues --- 0.26715 0.27136 0.29758 0.33676 0.34459 Eigenvalues --- 0.34773 0.35392 0.35636 0.37098 0.38922 Eigenvalues --- 0.39260 0.41399 0.43125 0.43705 0.43842 Eigenvalues --- 0.43960 0.44008 0.44056 0.44076 0.44487 Eigenvalues --- 0.44890 0.46397 0.58507 0.61000 0.63087 Eigenvalues --- 0.64242 0.73803 0.85068 0.95573 0.98901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72784 0.36164 -0.10839 -0.52312 0.54204 Cosine: 0.710 > 0.500 Length: 2.028 GDIIS step was calculated using 5 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05096986 RMS(Int)= 0.00077057 Iteration 2 RMS(Cart)= 0.00162029 RMS(Int)= 0.00002568 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65403 -0.00006 -0.00001 -0.00017 -0.00018 2.65385 R2 2.61581 -0.00012 -0.00024 -0.00005 -0.00029 2.61551 R3 2.05056 0.00015 0.00010 -0.00001 0.00009 2.05065 R4 2.61195 -0.00018 -0.00027 -0.00021 -0.00047 2.61148 R5 2.05417 0.00015 0.00011 -0.00001 0.00010 2.05427 R6 2.66931 0.00026 0.00047 0.00053 0.00100 2.67031 R7 2.04927 0.00006 -0.00026 -0.00016 -0.00041 2.04886 R8 2.67696 -0.00006 -0.00003 -0.00004 -0.00007 2.67689 R9 2.05551 0.00007 0.00006 -0.00013 -0.00008 2.05543 R10 2.88756 0.00002 0.00075 0.00018 0.00093 2.88849 R11 2.90032 -0.00031 -0.00057 -0.00025 -0.00082 2.89950 R12 2.07445 -0.00002 -0.00039 0.00013 -0.00026 2.07419 R13 2.06799 0.00000 -0.00104 0.00014 -0.00090 2.06709 R14 2.70997 0.00008 0.00082 0.00020 0.00103 2.71100 R15 2.78538 0.00004 -0.00070 -0.00009 -0.00079 2.78459 R16 2.56620 0.00014 -0.00005 -0.00013 -0.00018 2.56602 R17 2.88904 -0.00098 -0.00060 -0.00141 -0.00201 2.88703 R18 2.77996 0.00063 0.00023 0.00047 0.00070 2.78066 R19 2.06533 0.00015 0.00036 0.00016 0.00052 2.06585 R20 2.33554 0.00030 0.00079 0.00020 0.00099 2.33653 R21 2.57015 -0.00045 0.00002 0.00052 0.00053 2.57069 R22 2.29180 -0.00006 -0.00024 -0.00008 -0.00032 2.29148 R23 1.90360 0.00004 0.00014 -0.00016 -0.00002 1.90358 R24 1.91494 -0.00018 0.00020 -0.00033 -0.00013 1.91481 R25 1.92385 0.00005 0.00003 0.00003 0.00006 1.92391 R26 1.92756 0.00003 0.00003 -0.00006 -0.00004 1.92752 R27 1.84549 -0.00070 -0.00023 -0.00074 -0.00097 1.84451 A1 2.07350 -0.00003 0.00013 -0.00006 0.00008 2.07358 A2 2.10635 -0.00002 -0.00009 -0.00018 -0.00027 2.10608 A3 2.10332 0.00005 -0.00004 0.00024 0.00020 2.10353 A4 2.10727 0.00008 -0.00005 0.00005 0.00000 2.10727 A5 2.09401 -0.00001 0.00007 0.00005 0.00012 2.09413 A6 2.08190 -0.00007 -0.00002 -0.00010 -0.00011 2.08178 A7 2.13757 0.00003 0.00038 0.00022 0.00061 2.13818 A8 2.06774 0.00013 -0.00029 0.00003 -0.00026 2.06748 A9 2.07783 -0.00016 -0.00008 -0.00028 -0.00036 2.07747 A10 2.11638 0.00004 0.00004 0.00007 0.00012 2.11650 A11 2.09899 0.00001 0.00008 -0.00008 0.00000 2.09899 A12 2.06778 -0.00004 -0.00011 0.00001 -0.00010 2.06768 A13 1.94926 0.00099 -0.00330 0.00342 0.00020 1.94947 A14 1.92191 -0.00015 -0.00287 -0.00017 -0.00293 1.91898 A15 1.90918 -0.00032 0.00089 -0.00145 -0.00053 1.90865 A16 1.89509 -0.00050 -0.00440 -0.00112 -0.00547 1.88962 A17 1.93997 -0.00029 0.00848 -0.00180 0.00666 1.94664 A18 1.84561 0.00023 0.00110 0.00097 0.00202 1.84763 A19 2.06301 -0.00011 -0.00082 -0.00050 -0.00130 2.06171 A20 2.11228 0.00027 0.00214 0.00045 0.00259 2.11486 A21 2.10781 -0.00015 -0.00130 0.00001 -0.00129 2.10652 A22 2.06847 -0.00000 0.00037 0.00015 0.00054 2.06900 A23 2.08767 0.00002 -0.00040 -0.00029 -0.00070 2.08697 A24 2.12704 -0.00002 0.00004 0.00014 0.00017 2.12721 A25 1.94340 -0.00049 -0.00061 -0.00140 -0.00202 1.94139 A26 1.91423 0.00049 0.00090 0.00288 0.00378 1.91801 A27 1.90055 0.00010 -0.00119 0.00024 -0.00095 1.89960 A28 1.93750 0.00015 0.00150 0.00087 0.00236 1.93987 A29 1.89783 0.00007 -0.00083 -0.00103 -0.00186 1.89597 A30 1.86836 -0.00032 0.00020 -0.00163 -0.00143 1.86694 A31 2.08260 -0.00046 0.00593 -0.00149 0.00444 2.08704 A32 2.06800 0.00011 -0.00647 0.00126 -0.00521 2.06279 A33 2.13180 0.00036 0.00051 0.00053 0.00105 2.13285 A34 1.93834 -0.00005 0.00004 -0.00046 -0.00042 1.93793 A35 2.20946 0.00034 0.00022 0.00106 0.00128 2.21074 A36 2.13385 -0.00031 -0.00026 -0.00076 -0.00102 2.13283 A37 2.09823 0.00009 -0.00017 0.00036 0.00031 2.09854 A38 2.06446 0.00002 -0.00063 -0.00012 -0.00062 2.06384 A39 2.12030 -0.00011 0.00008 -0.00022 -0.00001 2.12029 A40 1.92239 -0.00034 -0.00055 -0.00151 -0.00206 1.92033 A41 1.91699 0.00026 0.00066 0.00084 0.00149 1.91848 A42 1.86591 -0.00000 -0.00030 -0.00006 -0.00036 1.86555 A43 1.85600 -0.00073 -0.00097 -0.00219 -0.00315 1.85285 D1 -0.00958 -0.00002 0.00284 -0.00235 0.00049 -0.00909 D2 3.13662 -0.00004 0.00129 -0.00126 0.00003 3.13666 D3 3.13610 -0.00005 0.00153 -0.00302 -0.00149 3.13461 D4 -0.00089 -0.00007 -0.00002 -0.00192 -0.00195 -0.00283 D5 0.00517 0.00003 -0.00105 0.00080 -0.00026 0.00491 D6 3.13671 -0.00002 0.00065 -0.00240 -0.00175 3.13496 D7 -3.14050 0.00007 0.00025 0.00146 0.00171 -3.13878 D8 -0.00896 0.00002 0.00196 -0.00174 0.00022 -0.00874 D9 -0.00140 0.00001 0.00019 0.00089 0.00108 -0.00031 D10 -3.13307 -0.00005 -0.00325 0.00118 -0.00206 -3.13513 D11 3.13562 0.00003 0.00173 -0.00019 0.00153 3.13715 D12 0.00394 -0.00003 -0.00171 0.00009 -0.00161 0.00233 D13 0.00983 -0.00004 -0.00361 0.00214 -0.00148 0.00835 D14 3.13683 -0.00002 -0.00190 -0.00017 -0.00207 3.13476 D15 -3.12166 0.00001 -0.00534 0.00536 0.00002 -3.12164 D16 0.00535 0.00003 -0.00362 0.00305 -0.00057 0.00478 D17 0.01646 -0.00001 -0.00489 0.00209 -0.00280 0.01366 D18 -3.12871 -0.00002 -0.00564 0.00263 -0.00301 -3.13172 D19 -3.13488 0.00004 -0.00152 0.00181 0.00029 -3.13459 D20 0.00314 0.00004 -0.00227 0.00234 0.00008 0.00322 D21 2.76874 -0.00015 0.02285 -0.00900 0.01384 2.78258 D22 -1.36295 0.00005 0.02497 -0.00683 0.01812 -1.34483 D23 0.67629 0.00000 0.02503 -0.00702 0.01799 0.69428 D24 0.66179 -0.00007 0.03231 -0.00974 0.02258 0.68437 D25 2.81328 0.00013 0.03442 -0.00756 0.02687 2.84015 D26 -1.43066 0.00008 0.03448 -0.00776 0.02674 -1.40393 D27 -1.35936 -0.00007 0.03208 -0.00998 0.02211 -1.33725 D28 0.79214 0.00012 0.03420 -0.00781 0.02640 0.81854 D29 2.83138 0.00008 0.03426 -0.00800 0.02627 2.85765 D30 2.83194 -0.00022 -0.07289 0.00094 -0.07192 2.76002 D31 -0.35140 0.00012 -0.07239 0.00881 -0.06358 -0.41498 D32 -1.32872 -0.00012 -0.08124 0.00216 -0.07911 -1.40783 D33 1.77113 0.00022 -0.08074 0.01003 -0.07077 1.70036 D34 0.69438 -0.00030 -0.07792 0.00167 -0.07619 0.61819 D35 -2.48895 0.00004 -0.07742 0.00954 -0.06786 -2.55681 D36 -0.02025 0.00003 0.00646 -0.00352 0.00294 -0.01731 D37 3.12500 0.00003 0.00723 -0.00407 0.00317 3.12817 D38 3.13589 0.00001 0.00473 -0.00122 0.00350 3.13939 D39 -0.00204 0.00001 0.00550 -0.00177 0.00372 0.00167 D40 0.05953 0.00004 -0.01988 0.01082 -0.00904 0.05050 D41 -3.03873 -0.00031 -0.02018 0.00263 -0.01757 -3.05630 D42 -3.09702 0.00006 -0.01812 0.00845 -0.00964 -3.10666 D43 0.08790 -0.00029 -0.01842 0.00027 -0.01817 0.06973 D44 -0.01464 0.00007 0.01568 -0.00271 0.01297 -0.00167 D45 3.10628 0.00006 0.00129 -0.00155 -0.00026 3.10602 D46 3.12325 0.00006 0.01490 -0.00216 0.01275 3.13600 D47 -0.03901 0.00005 0.00052 -0.00099 -0.00048 -0.03949 D48 -2.89704 -0.00005 -0.00720 -0.00715 -0.01436 -2.91140 D49 0.30345 0.00015 -0.00721 -0.00423 -0.01145 0.29201 D50 1.24800 -0.00044 -0.00898 -0.01049 -0.01947 1.22852 D51 -1.83469 -0.00024 -0.00899 -0.00756 -0.01656 -1.85125 D52 -0.80299 -0.00018 -0.00959 -0.00838 -0.01797 -0.82096 D53 2.39751 0.00002 -0.00960 -0.00546 -0.01506 2.38245 D54 3.00218 0.00013 0.00341 -0.00242 0.00099 3.00317 D55 -1.23034 0.00008 0.00311 -0.00289 0.00022 -1.23011 D56 -1.12604 -0.00006 0.00429 -0.00159 0.00269 -1.12334 D57 0.92463 -0.00010 0.00399 -0.00206 0.00193 0.92656 D58 0.94282 -0.00008 0.00424 -0.00333 0.00090 0.94372 D59 2.99349 -0.00012 0.00393 -0.00380 0.00013 2.99362 D60 -3.07236 0.00004 -0.00146 0.00074 -0.00072 -3.07308 D61 0.01331 -0.00013 -0.00143 -0.00196 -0.00339 0.00991 Item Value Threshold Converged? Maximum Force 0.000990 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.192314 0.010000 NO RMS Displacement 0.051023 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404358 0.000000 3 C 1.384071 2.400229 0.000000 4 C 2.421943 1.381935 2.777740 0.000000 5 C 4.347635 5.217882 2.965695 5.049366 0.000000 6 C 2.452469 2.820476 1.413069 2.450883 2.599540 7 C 2.834929 2.438932 2.442576 1.416547 3.920885 8 C 5.802677 6.599782 4.427195 6.282290 1.528523 9 C 3.797277 4.293967 2.514693 3.808943 1.534350 10 C 6.752881 7.719935 5.398628 7.559196 2.522276 11 N 4.192339 3.666356 3.700910 2.397739 4.438323 12 N 6.114260 6.841743 4.830341 6.505660 2.456068 13 O 8.024678 8.918212 6.654633 8.637688 3.710468 14 O 4.823273 5.067528 3.644031 4.283176 2.382302 15 O 6.661953 7.778420 5.386820 7.820981 2.862199 16 H 1.085160 2.168983 2.149152 3.405474 4.950392 17 H 2.163303 1.087072 3.387811 2.135601 6.275545 18 H 2.126334 3.378145 1.084209 3.861823 2.558660 19 H 3.408633 2.146594 3.865426 1.087687 6.019668 20 H 4.497994 5.444083 3.179073 5.377244 1.097613 21 H 3.972463 5.013765 2.675453 5.086726 1.093857 22 H 6.271381 6.897711 4.904634 6.380807 2.147232 23 H 4.763461 3.966086 4.499761 2.589687 5.445527 24 H 4.772559 4.476258 4.011950 3.308605 4.013291 25 H 7.113751 7.792667 5.827765 7.374445 3.343784 26 H 6.079371 6.940359 4.862438 6.792754 2.745158 27 H 8.623607 9.600967 7.275931 9.409975 4.394660 6 7 8 9 10 6 C 0.000000 7 C 1.434597 0.000000 8 C 3.876642 5.029255 0.000000 9 C 1.473542 2.527361 2.534689 0.000000 10 C 5.109864 6.369090 1.527752 3.857372 0.000000 11 N 2.441220 1.357879 5.235066 2.906173 6.661948 12 N 4.283786 5.310018 1.471464 3.131234 2.474102 13 O 6.214723 7.367991 2.382547 4.849995 1.360349 14 O 2.375294 2.871988 2.751925 1.236438 4.151122 15 O 5.399487 6.763419 2.452940 4.359473 1.212597 16 H 3.432603 3.920074 6.413910 4.663369 7.196093 17 H 3.907528 3.417212 7.669077 5.381033 8.762715 18 H 2.158517 3.426157 4.021171 2.719985 4.747561 19 H 3.432132 2.158375 7.172666 4.681168 8.503109 20 H 3.014165 4.332028 2.164717 2.148199 2.617080 21 H 2.764971 4.161043 2.154369 2.186972 2.896165 22 H 4.081935 5.026198 1.093199 2.613842 2.143885 23 H 3.352749 2.058202 6.212050 3.913457 7.649808 24 H 2.615813 2.042796 4.577917 2.518838 6.011159 25 H 5.197136 6.132081 2.056159 3.965880 2.718212 26 H 4.598724 5.728315 2.056305 3.651549 2.631755 27 H 6.965517 8.179635 3.214610 5.653050 1.882125 11 12 13 14 15 11 N 0.000000 12 N 5.472252 0.000000 13 O 7.467537 2.968569 0.000000 14 O 2.639473 3.295639 4.855121 0.000000 15 O 7.254784 3.363300 2.253675 4.903425 0.000000 16 H 5.277423 6.721681 8.515970 5.767475 6.936108 17 H 4.531898 7.875935 9.978923 6.134803 8.768446 18 H 4.589420 4.503025 6.067559 3.950230 4.555685 19 H 2.614905 7.346134 9.522704 4.952583 8.829246 20 H 4.906709 3.388708 3.854937 2.937909 2.640508 21 H 4.906016 2.597856 4.163585 3.228345 2.955136 22 H 4.963317 2.073444 2.546963 2.334051 3.201060 23 H 1.007333 6.389390 8.415641 3.573562 8.259659 24 H 1.013273 4.861125 6.698013 1.869490 6.718107 25 H 6.131100 1.018089 2.712664 3.884832 3.750992 26 H 6.083178 1.020001 3.255151 4.077920 3.220791 27 H 8.349576 3.796007 0.976075 5.745441 2.279955 16 17 18 19 20 16 H 0.000000 17 H 2.501183 0.000000 18 H 2.451933 4.277113 0.000000 19 H 4.305511 2.461735 4.949497 0.000000 20 H 5.003315 6.468220 2.647143 6.362159 0.000000 21 H 4.410839 6.012874 2.027115 6.116204 1.748589 22 H 6.997835 7.984040 4.679201 7.171875 2.621070 23 H 5.831666 4.653969 5.458562 2.367428 5.897228 24 H 5.843937 5.416118 4.732594 3.623515 4.514585 25 H 7.737369 8.829916 5.512515 8.159871 4.180876 26 H 6.544564 7.927535 4.382676 7.691511 3.626969 27 H 9.026414 10.644026 6.588195 10.328976 4.386963 21 22 23 24 25 21 H 0.000000 22 H 3.036696 0.000000 23 H 5.891504 5.890812 0.000000 24 H 4.647521 4.157844 1.762834 0.000000 25 H 3.580596 2.326043 7.003102 5.423159 0.000000 26 H 2.478492 2.927047 7.008455 5.590095 1.637151 27 H 4.741842 3.469208 9.310684 7.603910 3.548262 26 27 26 H 0.000000 27 H 3.899654 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979708 2.019689 0.162251 2 6 0 -4.102310 1.176072 0.179501 3 6 0 -1.723248 1.455184 0.027003 4 6 0 -3.959302 -0.192610 0.053004 5 6 0 1.046189 0.419757 -0.204220 6 6 0 -1.526477 0.061690 -0.100356 7 6 0 -2.682659 -0.787608 -0.097882 8 6 0 2.320307 -0.342702 0.158632 9 6 0 -0.175592 -0.507206 -0.251334 10 6 0 3.567411 0.424780 -0.276950 11 7 0 -2.582843 -2.135261 -0.230935 12 7 0 2.344447 -0.618373 1.603841 13 8 0 4.672277 -0.366863 -0.221085 14 8 0 0.013100 -1.712469 -0.452615 15 8 0 3.627831 1.598443 -0.575710 16 1 0 -3.093778 3.094827 0.255189 17 1 0 -5.097830 1.598658 0.289439 18 1 0 -0.860989 2.112193 0.008088 19 1 0 -4.834555 -0.838308 0.061358 20 1 0 1.159129 0.890446 -1.189335 21 1 0 0.900513 1.240343 0.504257 22 1 0 2.309927 -1.310030 -0.350536 23 1 0 -3.410965 -2.708703 -0.221004 24 1 0 -1.662803 -2.536708 -0.369096 25 1 0 3.121835 -1.236388 1.827963 26 1 0 2.496180 0.247962 2.120410 27 1 0 5.428778 0.205997 -0.449688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3899246 0.2815127 0.2478254 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.2722831487 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475577360 A.U. after 12 cycles Convg = 0.9757D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000504420 RMS 0.000120757 Step number 20 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 1.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00365 0.00572 0.00714 0.01037 Eigenvalues --- 0.01890 0.01922 0.01964 0.01993 0.01999 Eigenvalues --- 0.02036 0.02057 0.02066 0.02362 0.02732 Eigenvalues --- 0.03222 0.03448 0.03972 0.04032 0.04218 Eigenvalues --- 0.04277 0.04906 0.05291 0.05489 0.06712 Eigenvalues --- 0.09674 0.12854 0.15372 0.15917 0.15990 Eigenvalues --- 0.16001 0.16008 0.16046 0.16155 0.16219 Eigenvalues --- 0.17159 0.17824 0.18459 0.22006 0.22527 Eigenvalues --- 0.22777 0.23132 0.24431 0.24569 0.25314 Eigenvalues --- 0.26837 0.27014 0.30040 0.33352 0.34128 Eigenvalues --- 0.34502 0.35036 0.35863 0.37226 0.38678 Eigenvalues --- 0.39747 0.42059 0.43663 0.43748 0.43839 Eigenvalues --- 0.43964 0.43999 0.44058 0.44088 0.44764 Eigenvalues --- 0.44857 0.47024 0.59162 0.61025 0.63080 Eigenvalues --- 0.66592 0.73123 0.86551 0.96044 0.99031 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.263 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.14032 0.17804 -0.70624 0.63103 -0.58990 DIIS coeff's: 0.34675 Cosine: 0.823 > 0.500 Length: 0.978 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02064130 RMS(Int)= 0.00009847 Iteration 2 RMS(Cart)= 0.00022761 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65385 0.00002 0.00008 0.00011 0.00019 2.65404 R2 2.61551 -0.00009 -0.00013 -0.00017 -0.00030 2.61522 R3 2.05065 0.00011 0.00000 0.00012 0.00013 2.05078 R4 2.61148 -0.00010 -0.00017 -0.00003 -0.00020 2.61128 R5 2.05427 0.00012 0.00000 0.00016 0.00016 2.05443 R6 2.67031 0.00010 0.00041 -0.00015 0.00026 2.67058 R7 2.04886 0.00004 -0.00004 0.00021 0.00017 2.04902 R8 2.67689 -0.00002 0.00002 0.00007 0.00009 2.67697 R9 2.05543 0.00009 -0.00005 0.00010 0.00005 2.05548 R10 2.88849 -0.00032 0.00003 -0.00067 -0.00064 2.88785 R11 2.89950 -0.00008 0.00046 -0.00091 -0.00045 2.89905 R12 2.07419 0.00018 0.00026 -0.00003 0.00023 2.07442 R13 2.06709 -0.00022 -0.00046 0.00064 0.00018 2.06727 R14 2.71100 0.00001 0.00024 -0.00020 0.00004 2.71104 R15 2.78459 0.00020 -0.00060 0.00001 -0.00059 2.78400 R16 2.56602 0.00008 -0.00018 0.00014 -0.00004 2.56598 R17 2.88703 -0.00036 -0.00074 -0.00084 -0.00159 2.88545 R18 2.78066 0.00019 0.00025 0.00046 0.00071 2.78137 R19 2.06585 0.00006 -0.00024 0.00040 0.00015 2.06600 R20 2.33653 0.00008 0.00028 -0.00005 0.00024 2.33677 R21 2.57069 -0.00035 0.00067 0.00002 0.00069 2.57138 R22 2.29148 0.00016 -0.00027 0.00017 -0.00010 2.29137 R23 1.90358 0.00007 -0.00001 0.00001 0.00001 1.90359 R24 1.91481 -0.00002 -0.00003 -0.00007 -0.00010 1.91471 R25 1.92391 -0.00001 -0.00002 0.00001 -0.00001 1.92390 R26 1.92752 0.00004 0.00008 -0.00004 0.00004 1.92756 R27 1.84451 -0.00018 -0.00030 -0.00025 -0.00055 1.84397 A1 2.07358 0.00003 -0.00008 0.00003 -0.00005 2.07353 A2 2.10608 -0.00001 -0.00007 0.00003 -0.00005 2.10603 A3 2.10353 -0.00002 0.00016 -0.00006 0.00010 2.10362 A4 2.10727 0.00000 0.00023 -0.00004 0.00020 2.10746 A5 2.09413 0.00002 -0.00003 0.00004 0.00001 2.09414 A6 2.08178 -0.00002 -0.00020 0.00000 -0.00020 2.08158 A7 2.13818 0.00000 -0.00005 -0.00006 -0.00011 2.13807 A8 2.06748 -0.00001 0.00040 0.00040 0.00080 2.06828 A9 2.07747 0.00001 -0.00037 -0.00032 -0.00069 2.07678 A10 2.11650 -0.00001 -0.00006 -0.00002 -0.00007 2.11642 A11 2.09899 0.00004 0.00004 0.00013 0.00018 2.09917 A12 2.06768 -0.00003 0.00001 -0.00011 -0.00009 2.06758 A13 1.94947 0.00015 0.00147 0.00035 0.00184 1.95131 A14 1.91898 -0.00004 0.00059 -0.00020 0.00042 1.91940 A15 1.90865 -0.00020 -0.00120 0.00093 -0.00028 1.90837 A16 1.88962 -0.00009 0.00036 -0.00065 -0.00026 1.88935 A17 1.94664 0.00009 -0.00168 -0.00030 -0.00198 1.94465 A18 1.84763 0.00009 0.00039 -0.00018 0.00020 1.84782 A19 2.06171 -0.00008 -0.00004 0.00017 0.00014 2.06184 A20 2.11486 0.00050 -0.00004 0.00007 0.00002 2.11488 A21 2.10652 -0.00042 0.00007 -0.00021 -0.00015 2.10636 A22 2.06900 0.00006 -0.00005 -0.00007 -0.00011 2.06889 A23 2.08697 0.00005 -0.00006 0.00033 0.00027 2.08724 A24 2.12721 -0.00011 0.00011 -0.00026 -0.00016 2.12705 A25 1.94139 -0.00002 0.00035 -0.00032 0.00004 1.94142 A26 1.91801 -0.00012 -0.00029 0.00069 0.00040 1.91841 A27 1.89960 0.00005 -0.00003 0.00042 0.00040 1.89999 A28 1.93987 0.00014 -0.00003 0.00067 0.00064 1.94051 A29 1.89597 -0.00002 0.00022 -0.00049 -0.00026 1.89571 A30 1.86694 -0.00003 -0.00026 -0.00101 -0.00128 1.86566 A31 2.08704 0.00021 -0.00113 -0.00126 -0.00239 2.08465 A32 2.06279 0.00007 0.00081 0.00092 0.00173 2.06452 A33 2.13285 -0.00028 0.00017 0.00042 0.00059 2.13344 A34 1.93793 0.00007 -0.00000 0.00036 0.00035 1.93828 A35 2.21074 0.00017 0.00070 0.00049 0.00119 2.21193 A36 2.13283 -0.00024 -0.00067 -0.00081 -0.00148 2.13134 A37 2.09854 0.00001 0.00025 0.00001 0.00031 2.09885 A38 2.06384 0.00006 -0.00047 0.00042 0.00000 2.06384 A39 2.12029 -0.00006 0.00013 -0.00039 -0.00021 2.12008 A40 1.92033 -0.00014 -0.00050 -0.00092 -0.00142 1.91892 A41 1.91848 0.00005 0.00034 -0.00001 0.00033 1.91881 A42 1.86555 0.00002 -0.00006 -0.00045 -0.00051 1.86504 A43 1.85285 -0.00019 -0.00156 -0.00005 -0.00161 1.85124 D1 -0.00909 -0.00001 -0.00051 0.00057 0.00006 -0.00903 D2 3.13666 -0.00003 -0.00097 -0.00047 -0.00144 3.13522 D3 3.13461 -0.00002 -0.00127 0.00065 -0.00062 3.13398 D4 -0.00283 -0.00004 -0.00173 -0.00039 -0.00212 -0.00495 D5 0.00491 0.00001 0.00014 -0.00032 -0.00019 0.00472 D6 3.13496 -0.00005 -0.00189 0.00173 -0.00016 3.13480 D7 -3.13878 0.00002 0.00090 -0.00040 0.00050 -3.13829 D8 -0.00874 -0.00003 -0.00113 0.00165 0.00052 -0.00821 D9 -0.00031 -0.00001 0.00005 -0.00028 -0.00023 -0.00054 D10 -3.13513 -0.00002 -0.00123 -0.00053 -0.00176 -3.13689 D11 3.13715 0.00001 0.00050 0.00076 0.00126 3.13841 D12 0.00233 -0.00001 -0.00078 0.00050 -0.00027 0.00206 D13 0.00835 0.00001 0.00068 -0.00022 0.00046 0.00881 D14 3.13476 -0.00005 -0.00042 0.00111 0.00069 3.13546 D15 -3.12164 0.00007 0.00271 -0.00229 0.00042 -3.12121 D16 0.00478 0.00001 0.00162 -0.00096 0.00065 0.00543 D17 0.01366 0.00002 0.00077 -0.00028 0.00050 0.01416 D18 -3.13172 -0.00001 -0.00080 0.00050 -0.00030 -3.13202 D19 -3.13459 0.00004 0.00203 -0.00002 0.00200 -3.13258 D20 0.00322 0.00000 0.00046 0.00075 0.00121 0.00443 D21 2.78258 -0.00005 0.00054 -0.00853 -0.00800 2.77458 D22 -1.34483 0.00003 0.00055 -0.00742 -0.00687 -1.35170 D23 0.69428 -0.00005 0.00005 -0.00800 -0.00795 0.68633 D24 0.68437 -0.00001 -0.00134 -0.00781 -0.00915 0.67522 D25 2.84015 0.00007 -0.00133 -0.00669 -0.00802 2.83213 D26 -1.40393 -0.00001 -0.00184 -0.00728 -0.00910 -1.41303 D27 -1.33725 0.00002 -0.00145 -0.00801 -0.00946 -1.34671 D28 0.81854 0.00010 -0.00144 -0.00690 -0.00834 0.81020 D29 2.85765 0.00002 -0.00194 -0.00748 -0.00942 2.84823 D30 2.76002 0.00018 0.02116 0.00906 0.03024 2.79026 D31 -0.41498 0.00000 0.01657 0.01152 0.02810 -0.38688 D32 -1.40783 0.00016 0.02315 0.00860 0.03174 -1.37609 D33 1.70036 -0.00002 0.01856 0.01105 0.02960 1.72996 D34 0.61819 0.00026 0.02288 0.00782 0.03071 0.64890 D35 -2.55681 0.00009 0.01829 0.01028 0.02857 -2.52824 D36 -0.01731 -0.00002 -0.00111 0.00051 -0.00060 -0.01791 D37 3.12817 0.00001 0.00050 -0.00029 0.00021 3.12838 D38 3.13939 0.00002 -0.00001 -0.00081 -0.00083 3.13856 D39 0.00167 0.00006 0.00160 -0.00161 -0.00002 0.00166 D40 0.05050 0.00006 -0.00383 0.00044 -0.00338 0.04712 D41 -3.05630 0.00024 0.00096 -0.00213 -0.00117 -3.05747 D42 -3.10666 0.00000 -0.00495 0.00181 -0.00314 -3.10980 D43 0.06973 0.00018 -0.00017 -0.00076 -0.00093 0.06880 D44 -0.00167 0.00006 -0.00056 -0.00000 -0.00056 -0.00223 D45 3.10602 0.00009 0.00187 0.00098 0.00286 3.10888 D46 3.13600 0.00002 -0.00218 0.00080 -0.00138 3.13462 D47 -0.03949 0.00005 0.00025 0.00179 0.00203 -0.03746 D48 -2.91140 -0.00012 -0.00018 -0.00721 -0.00739 -2.91879 D49 0.29201 -0.00017 -0.00077 -0.00775 -0.00851 0.28349 D50 1.22852 -0.00006 -0.00004 -0.00834 -0.00839 1.22014 D51 -1.85125 -0.00010 -0.00063 -0.00888 -0.00951 -1.86076 D52 -0.82096 -0.00009 0.00016 -0.00720 -0.00704 -0.82800 D53 2.38245 -0.00013 -0.00043 -0.00774 -0.00817 2.37429 D54 3.00317 0.00000 -0.00452 -0.00248 -0.00700 2.99618 D55 -1.23011 -0.00003 -0.00469 -0.00359 -0.00827 -1.23839 D56 -1.12334 -0.00001 -0.00427 -0.00194 -0.00622 -1.12957 D57 0.92656 -0.00004 -0.00444 -0.00305 -0.00750 0.91906 D58 0.94372 0.00003 -0.00418 -0.00278 -0.00695 0.93677 D59 2.99362 -0.00001 -0.00435 -0.00388 -0.00823 2.98539 D60 -3.07308 -0.00006 -0.00022 -0.00112 -0.00134 -3.07442 D61 0.00991 -0.00001 0.00039 -0.00056 -0.00017 0.00975 Item Value Threshold Converged? Maximum Force 0.000504 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.073686 0.010000 NO RMS Displacement 0.020635 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404458 0.000000 3 C 1.383913 2.400146 0.000000 4 C 2.422072 1.381829 2.777886 0.000000 5 C 4.343910 5.214610 2.962145 5.047028 0.000000 6 C 2.452381 2.820255 1.413208 2.450860 2.597254 7 C 2.835044 2.438829 2.442815 1.416593 3.919193 8 C 5.808310 6.606409 4.431749 6.289043 1.528184 9 C 3.796903 4.293435 2.514551 3.808580 1.534112 10 C 6.747871 7.716171 5.393825 7.556989 2.521335 11 N 4.192444 3.666366 3.701042 2.397949 4.437499 12 N 6.147422 6.875887 4.858239 6.535946 2.456439 13 O 8.023220 8.918772 6.652949 8.640177 3.710928 14 O 4.823425 5.067589 3.644321 4.283431 2.383409 15 O 6.649839 7.767314 5.376277 7.812221 2.861309 16 H 1.085227 2.169100 2.149124 3.405592 4.946598 17 H 2.163467 1.087155 3.387796 2.135452 6.272259 18 H 2.126759 3.378490 1.084297 3.862066 2.553937 19 H 3.408837 2.146629 3.865601 1.087715 6.017609 20 H 4.467594 5.417865 3.150491 5.358097 1.097735 21 H 3.982442 5.020646 2.685735 5.090322 1.093951 22 H 6.270190 6.897782 4.903108 6.382128 2.147286 23 H 4.763962 3.966551 4.500150 2.590287 5.444702 24 H 4.772497 4.476157 4.011917 3.308749 4.013039 25 H 7.145848 7.825884 5.853330 7.403008 3.342984 26 H 6.127334 6.988428 4.903442 6.834581 2.749831 27 H 8.616145 9.595571 7.269111 9.407260 4.393253 6 7 8 9 10 6 C 0.000000 7 C 1.434620 0.000000 8 C 3.881085 5.034893 0.000000 9 C 1.473228 2.526997 2.535792 0.000000 10 C 5.107109 6.367497 1.526912 3.855735 0.000000 11 N 2.441114 1.357859 5.239678 2.905638 6.661648 12 N 4.305717 5.333808 1.471840 3.137435 2.474254 13 O 6.215411 7.370705 2.382417 4.850752 1.360713 14 O 2.375504 2.872182 2.749721 1.236563 4.150133 15 O 5.392365 6.756699 2.452843 4.356479 1.212543 16 H 3.432661 3.920253 6.419482 4.663194 7.190305 17 H 3.907387 3.417136 7.676163 5.380582 8.758889 18 H 2.158287 3.426172 4.023178 2.719297 4.740475 19 H 3.432113 2.158381 7.179657 4.680795 8.501529 20 H 2.997666 4.318998 2.164815 2.147883 2.613552 21 H 2.768551 4.162392 2.153939 2.185416 2.899843 22 H 4.081751 5.027543 1.093279 2.613148 2.143018 23 H 3.352792 2.058364 6.217026 3.912919 7.649788 24 H 2.615579 2.042734 4.580228 2.518201 6.011033 25 H 5.215591 6.152911 2.055516 3.968146 2.720340 26 H 4.630197 5.761310 2.056879 3.663689 2.629461 27 H 6.962126 8.178088 3.213351 5.651487 1.881140 11 12 13 14 15 11 N 0.000000 12 N 5.488380 0.000000 13 O 7.471766 2.964633 0.000000 14 O 2.639370 3.287988 4.856227 0.000000 15 O 7.250354 3.367633 2.253034 4.902612 0.000000 16 H 5.277591 6.756560 8.513337 5.767751 6.922678 17 H 4.531959 7.912213 9.979589 6.134956 8.756699 18 H 4.589157 4.526967 6.062707 3.949778 4.543455 19 H 2.615160 7.375817 9.526228 4.952841 8.820997 20 H 4.902620 3.388349 3.856125 2.950139 2.631155 21 H 4.903541 2.594650 4.165246 3.222575 2.964288 22 H 4.965595 2.072879 2.549215 2.332852 3.198921 23 H 1.007337 6.406492 8.420522 3.573315 8.255134 24 H 1.013219 4.867430 6.701848 1.869229 6.715403 25 H 6.143749 1.018084 2.709627 3.871960 3.757950 26 H 6.105988 1.020023 3.244348 4.074854 3.225844 27 H 8.350510 3.793111 0.975785 5.745588 2.277210 16 17 18 19 20 16 H 0.000000 17 H 2.501324 0.000000 18 H 2.452696 4.277647 0.000000 19 H 4.305690 2.461660 4.949773 0.000000 20 H 4.969943 6.440975 2.613660 6.345472 0.000000 21 H 4.423146 6.020131 2.042053 6.118421 1.748892 22 H 6.996133 7.984294 4.675323 7.173877 2.625182 23 H 5.832227 4.654499 5.458601 2.368133 5.893025 24 H 5.843953 5.416108 4.731996 3.623762 4.517771 25 H 7.772189 8.866118 5.534526 8.188159 4.180151 26 H 6.595558 7.978507 4.420248 7.732233 3.627580 27 H 9.017240 10.638317 6.578351 10.327373 4.384324 21 22 23 24 25 21 H 0.000000 22 H 3.035720 0.000000 23 H 5.888869 5.893439 0.000000 24 H 4.642539 4.159643 1.762685 0.000000 25 H 3.578586 2.321685 7.017067 5.424947 0.000000 26 H 2.481881 2.926437 7.032465 5.601297 1.636853 27 H 4.743470 3.469764 9.312188 7.605504 3.548294 26 27 26 H 0.000000 27 H 3.889784 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981130 2.019500 0.167479 2 6 0 -4.104636 1.176753 0.170965 3 6 0 -1.724208 1.454550 0.040225 4 6 0 -3.961990 -0.191349 0.039056 5 6 0 1.043256 0.420489 -0.174629 6 6 0 -1.527721 0.061337 -0.092085 7 6 0 -2.684654 -0.786895 -0.104034 8 6 0 2.324102 -0.344993 0.155245 9 6 0 -0.176407 -0.508203 -0.233415 10 6 0 3.562211 0.433570 -0.283376 11 7 0 -2.584626 -2.133972 -0.242445 12 7 0 2.369612 -0.649572 1.594507 13 8 0 4.671843 -0.353273 -0.249670 14 8 0 0.013619 -1.712895 -0.437611 15 8 0 3.615171 1.610839 -0.568841 16 1 0 -3.095177 3.094384 0.264105 17 1 0 -5.100689 1.599591 0.275808 18 1 0 -0.860650 2.110214 0.031685 19 1 0 -4.837762 -0.836444 0.038383 20 1 0 1.143850 0.917932 -1.148001 21 1 0 0.900935 1.221044 0.557208 22 1 0 2.309183 -1.302696 -0.371862 23 1 0 -3.412972 -2.707184 -0.241547 24 1 0 -1.663534 -2.535639 -0.372308 25 1 0 3.148228 -1.274840 1.792728 26 1 0 2.534078 0.205382 2.125968 27 1 0 5.421600 0.227134 -0.480209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3886693 0.2814669 0.2475573 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.1846740059 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475599810 A.U. after 11 cycles Convg = 0.7277D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000440930 RMS 0.000086970 Step number 21 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 8.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00335 0.00417 0.00694 0.00812 Eigenvalues --- 0.01890 0.01914 0.01967 0.01994 0.02003 Eigenvalues --- 0.02036 0.02061 0.02083 0.02387 0.02714 Eigenvalues --- 0.03197 0.03395 0.03960 0.03995 0.04140 Eigenvalues --- 0.04274 0.04904 0.05320 0.05511 0.06718 Eigenvalues --- 0.09694 0.12778 0.15440 0.15932 0.15996 Eigenvalues --- 0.16002 0.16018 0.16053 0.16157 0.16233 Eigenvalues --- 0.17352 0.17714 0.18700 0.21897 0.22123 Eigenvalues --- 0.22603 0.23689 0.24322 0.24561 0.25614 Eigenvalues --- 0.26403 0.27241 0.29985 0.33153 0.34245 Eigenvalues --- 0.34513 0.35020 0.36376 0.37546 0.38630 Eigenvalues --- 0.40634 0.41979 0.43366 0.43711 0.43853 Eigenvalues --- 0.43962 0.44003 0.44049 0.44074 0.44325 Eigenvalues --- 0.44938 0.47436 0.58762 0.60998 0.63095 Eigenvalues --- 0.66338 0.74151 0.86041 0.96506 0.99326 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.68050 -0.51629 -0.12830 -0.30178 0.55442 DIIS coeff's: -0.71442 0.42587 Cosine: 0.649 > 0.500 Length: 0.971 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01157577 RMS(Int)= 0.00004218 Iteration 2 RMS(Cart)= 0.00006538 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65404 -0.00003 0.00012 0.00001 0.00013 2.65417 R2 2.61522 -0.00000 -0.00025 -0.00004 -0.00029 2.61493 R3 2.05078 0.00006 0.00012 0.00009 0.00020 2.05099 R4 2.61128 -0.00003 -0.00024 -0.00001 -0.00025 2.61103 R5 2.05443 0.00007 0.00013 0.00010 0.00023 2.05465 R6 2.67058 -0.00001 0.00038 -0.00013 0.00025 2.67083 R7 2.04902 0.00003 0.00005 0.00016 0.00021 2.04924 R8 2.67697 -0.00001 0.00004 0.00002 0.00006 2.67704 R9 2.05548 0.00007 0.00004 0.00010 0.00014 2.05563 R10 2.88785 -0.00018 -0.00032 -0.00025 -0.00057 2.88728 R11 2.89905 -0.00002 -0.00046 -0.00022 -0.00068 2.89837 R12 2.07442 0.00008 0.00015 -0.00008 0.00007 2.07449 R13 2.06727 -0.00009 -0.00033 0.00049 0.00016 2.06743 R14 2.71104 -0.00001 0.00018 -0.00002 0.00016 2.71120 R15 2.78400 0.00037 -0.00052 0.00044 -0.00008 2.78392 R16 2.56598 0.00008 -0.00006 0.00012 0.00006 2.56604 R17 2.88545 0.00000 -0.00150 0.00005 -0.00145 2.88400 R18 2.78137 0.00010 0.00068 0.00015 0.00083 2.78221 R19 2.06600 0.00005 0.00020 0.00018 0.00038 2.06638 R20 2.33677 -0.00018 0.00032 -0.00019 0.00014 2.33690 R21 2.57138 -0.00044 0.00042 0.00001 0.00042 2.57180 R22 2.29137 0.00030 -0.00012 0.00011 -0.00001 2.29136 R23 1.90359 0.00006 0.00002 0.00006 0.00008 1.90368 R24 1.91471 0.00004 -0.00009 0.00003 -0.00006 1.91464 R25 1.92390 0.00001 -0.00000 0.00001 0.00001 1.92390 R26 1.92756 0.00004 0.00011 -0.00006 0.00006 1.92762 R27 1.84397 0.00008 -0.00054 -0.00003 -0.00057 1.84340 A1 2.07353 0.00002 -0.00005 0.00002 -0.00003 2.07350 A2 2.10603 -0.00001 -0.00007 -0.00001 -0.00009 2.10595 A3 2.10362 -0.00001 0.00012 -0.00000 0.00012 2.10374 A4 2.10746 -0.00003 0.00018 -0.00001 0.00017 2.10763 A5 2.09414 0.00001 0.00003 -0.00003 -0.00001 2.09413 A6 2.08158 0.00002 -0.00020 0.00004 -0.00016 2.08142 A7 2.13807 0.00002 0.00001 -0.00004 -0.00002 2.13805 A8 2.06828 -0.00006 0.00060 0.00008 0.00068 2.06896 A9 2.07678 0.00004 -0.00062 -0.00004 -0.00067 2.07611 A10 2.11642 0.00000 -0.00005 -0.00002 -0.00006 2.11637 A11 2.09917 0.00001 0.00014 0.00005 0.00019 2.09935 A12 2.06758 -0.00002 -0.00009 -0.00004 -0.00013 2.06746 A13 1.95131 0.00008 0.00113 0.00102 0.00217 1.95348 A14 1.91940 -0.00003 -0.00000 -0.00051 -0.00047 1.91893 A15 1.90837 -0.00008 -0.00047 0.00037 -0.00011 1.90826 A16 1.88935 0.00000 -0.00077 0.00050 -0.00024 1.88911 A17 1.94465 0.00000 -0.00065 -0.00096 -0.00161 1.94304 A18 1.84782 0.00002 0.00067 -0.00051 0.00015 1.84797 A19 2.06184 -0.00006 -0.00010 0.00008 -0.00001 2.06183 A20 2.11488 0.00021 0.00049 -0.00036 0.00013 2.11501 A21 2.10636 -0.00015 -0.00039 0.00028 -0.00012 2.10625 A22 2.06889 0.00004 -0.00001 -0.00005 -0.00005 2.06884 A23 2.08724 -0.00003 0.00008 -0.00005 0.00002 2.08726 A24 2.12705 -0.00001 -0.00008 0.00010 0.00002 2.12707 A25 1.94142 0.00003 0.00001 -0.00008 -0.00007 1.94136 A26 1.91841 -0.00013 0.00026 0.00080 0.00106 1.91947 A27 1.89999 0.00002 0.00019 -0.00045 -0.00026 1.89973 A28 1.94051 0.00011 0.00076 0.00129 0.00205 1.94256 A29 1.89571 -0.00004 -0.00029 -0.00091 -0.00120 1.89451 A30 1.86566 -0.00000 -0.00099 -0.00073 -0.00173 1.86393 A31 2.08465 0.00018 -0.00092 -0.00075 -0.00167 2.08297 A32 2.06452 0.00007 0.00021 0.00106 0.00127 2.06579 A33 2.13344 -0.00026 0.00066 -0.00030 0.00036 2.13380 A34 1.93828 -0.00002 0.00018 0.00006 0.00024 1.93852 A35 2.21193 -0.00001 0.00096 0.00039 0.00134 2.21327 A36 2.13134 0.00003 -0.00110 -0.00031 -0.00141 2.12993 A37 2.09885 -0.00003 0.00023 -0.00008 0.00021 2.09906 A38 2.06384 0.00007 -0.00018 0.00027 0.00015 2.06399 A39 2.12008 -0.00004 -0.00020 -0.00021 -0.00035 2.11973 A40 1.91892 -0.00000 -0.00114 -0.00044 -0.00158 1.91733 A41 1.91881 -0.00000 0.00049 -0.00003 0.00046 1.91927 A42 1.86504 -0.00001 -0.00037 -0.00043 -0.00080 1.86424 A43 1.85124 0.00002 -0.00194 0.00033 -0.00160 1.84963 D1 -0.00903 -0.00001 0.00026 -0.00063 -0.00038 -0.00941 D2 3.13522 0.00000 -0.00113 0.00020 -0.00093 3.13429 D3 3.13398 -0.00001 -0.00076 -0.00058 -0.00134 3.13264 D4 -0.00495 0.00000 -0.00214 0.00025 -0.00189 -0.00684 D5 0.00472 0.00001 0.00010 0.00051 0.00060 0.00533 D6 3.13480 -0.00003 -0.00077 0.00041 -0.00037 3.13443 D7 -3.13829 0.00002 0.00111 0.00046 0.00157 -3.13672 D8 -0.00821 -0.00002 0.00024 0.00035 0.00059 -0.00762 D9 -0.00054 0.00000 -0.00023 0.00012 -0.00011 -0.00065 D10 -3.13689 0.00001 -0.00226 0.00108 -0.00117 -3.13806 D11 3.13841 -0.00001 0.00114 -0.00071 0.00044 3.13885 D12 0.00206 -0.00000 -0.00088 0.00026 -0.00063 0.00143 D13 0.00881 -0.00001 -0.00045 0.00012 -0.00033 0.00847 D14 3.13546 -0.00005 -0.00042 0.00031 -0.00011 3.13534 D15 -3.12121 0.00003 0.00042 0.00023 0.00064 -3.12058 D16 0.00543 -0.00000 0.00045 0.00042 0.00086 0.00629 D17 0.01416 0.00001 -0.00014 0.00051 0.00038 0.01454 D18 -3.13202 0.00000 -0.00172 0.00166 -0.00006 -3.13208 D19 -3.13258 -0.00001 0.00185 -0.00043 0.00142 -3.13116 D20 0.00443 -0.00001 0.00027 0.00072 0.00098 0.00541 D21 2.77458 -0.00000 0.00348 -0.00502 -0.00155 2.77304 D22 -1.35170 0.00007 0.00465 -0.00286 0.00179 -1.34991 D23 0.68633 0.00001 0.00370 -0.00355 0.00015 0.68648 D24 0.67522 -0.00004 0.00362 -0.00597 -0.00234 0.67288 D25 2.83213 0.00003 0.00479 -0.00380 0.00099 2.83312 D26 -1.41303 -0.00003 0.00384 -0.00450 -0.00065 -1.41368 D27 -1.34671 -0.00000 0.00309 -0.00528 -0.00219 -1.34890 D28 0.81020 0.00007 0.00426 -0.00311 0.00114 0.81134 D29 2.84823 0.00001 0.00331 -0.00381 -0.00049 2.84773 D30 2.79026 0.00008 0.01218 0.00240 0.01460 2.80486 D31 -0.38688 0.00000 0.01054 0.00280 0.01335 -0.37353 D32 -1.37609 0.00010 0.01249 0.00273 0.01521 -1.36088 D33 1.72996 0.00002 0.01085 0.00314 0.01397 1.74392 D34 0.64890 0.00013 0.01246 0.00188 0.01435 0.66324 D35 -2.52824 0.00005 0.01082 0.00229 0.01310 -2.51514 D36 -0.01791 -0.00000 0.00046 -0.00062 -0.00016 -0.01807 D37 3.12838 0.00000 0.00209 -0.00180 0.00029 3.12867 D38 3.13856 0.00003 0.00044 -0.00081 -0.00038 3.13817 D39 0.00166 0.00004 0.00206 -0.00199 0.00007 0.00172 D40 0.04712 0.00008 -0.00410 0.00166 -0.00243 0.04469 D41 -3.05747 0.00016 -0.00234 0.00121 -0.00115 -3.05862 D42 -3.10980 0.00004 -0.00407 0.00186 -0.00220 -3.11200 D43 0.06880 0.00012 -0.00231 0.00141 -0.00092 0.06788 D44 -0.00223 0.00004 0.00253 -0.00051 0.00202 -0.00021 D45 3.10888 0.00006 0.00327 -0.00118 0.00209 3.11097 D46 3.13462 0.00003 0.00089 0.00067 0.00156 3.13618 D47 -0.03746 0.00006 0.00163 0.00001 0.00164 -0.03582 D48 -2.91879 -0.00012 -0.00732 -0.01128 -0.01860 -2.93739 D49 0.28349 -0.00016 -0.00793 -0.01391 -0.02183 0.26166 D50 1.22014 -0.00005 -0.00821 -0.01318 -0.02138 1.19875 D51 -1.86076 -0.00010 -0.00881 -0.01581 -0.02462 -1.88539 D52 -0.82800 -0.00009 -0.00726 -0.01247 -0.01973 -0.84773 D53 2.37429 -0.00014 -0.00786 -0.01510 -0.02297 2.35132 D54 2.99618 -0.00000 -0.00437 -0.00075 -0.00512 2.99106 D55 -1.23839 -0.00002 -0.00521 -0.00156 -0.00676 -1.24515 D56 -1.12957 0.00002 -0.00363 0.00061 -0.00302 -1.13259 D57 0.91906 0.00001 -0.00447 -0.00020 -0.00467 0.91439 D58 0.93677 0.00004 -0.00416 -0.00022 -0.00438 0.93239 D59 2.98539 0.00003 -0.00500 -0.00103 -0.00603 2.97936 D60 -3.07442 -0.00006 -0.00118 -0.00266 -0.00383 -3.07825 D61 0.00975 -0.00001 -0.00052 -0.00014 -0.00066 0.00909 Item Value Threshold Converged? Maximum Force 0.000441 0.002500 YES RMS Force 0.000087 0.001667 YES Maximum Displacement 0.046548 0.010000 NO RMS Displacement 0.011578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404526 0.000000 3 C 1.383761 2.400052 0.000000 4 C 2.422132 1.381696 2.777976 0.000000 5 C 4.341515 5.212450 2.959899 5.045461 0.000000 6 C 2.452350 2.820142 1.413341 2.450927 2.595633 7 C 2.835095 2.438704 2.442990 1.416627 3.918014 8 C 5.810308 6.609437 4.433271 6.292864 1.527883 9 C 3.796874 4.293281 2.514723 3.808558 1.533750 10 C 6.742594 7.712336 5.389053 7.555166 2.520397 11 N 4.192529 3.666281 3.701263 2.398022 4.437048 12 N 6.163682 6.892169 4.871757 6.549914 2.457460 13 O 8.020817 8.919295 6.651092 8.644250 3.712334 14 O 4.823673 5.067740 3.644730 4.283746 2.384036 15 O 6.639029 7.757081 5.366668 7.803623 2.858885 16 H 1.085335 2.169199 2.149148 3.405667 4.944301 17 H 2.163624 1.087275 3.387799 2.135334 6.270168 18 H 2.127136 3.378792 1.084410 3.862272 2.550835 19 H 3.409022 2.146685 3.865765 1.087790 6.016232 20 H 4.452267 5.404417 3.136307 5.348062 1.097771 21 H 3.985634 5.022428 2.688961 5.090743 1.094035 22 H 6.270467 6.899660 4.903129 6.385682 2.146979 23 H 4.764246 3.966694 4.500507 2.590575 5.444316 24 H 4.772665 4.476135 4.012263 3.308861 4.013193 25 H 7.161567 7.841878 5.865584 7.416407 3.342712 26 H 6.151434 7.011684 4.924109 6.854046 2.754634 27 H 8.608503 9.590844 7.262643 9.406540 4.392272 6 7 8 9 10 6 C 0.000000 7 C 1.434704 0.000000 8 C 3.883477 5.038536 0.000000 9 C 1.473185 2.526950 2.537104 0.000000 10 C 5.104971 6.366760 1.526146 3.855404 0.000000 11 N 2.441230 1.357890 5.243762 2.905596 6.663084 12 N 4.315618 5.344336 1.472280 3.139277 2.475715 13 O 6.218096 7.376323 2.382144 4.855404 1.360938 14 O 2.375762 2.872451 2.750704 1.236636 4.152178 15 O 5.385009 6.749623 2.452945 4.352209 1.212536 16 H 3.432802 3.920405 6.421207 4.663381 7.183940 17 H 3.907392 3.417087 7.679427 5.380546 8.754852 18 H 2.158085 3.426188 4.022509 2.718935 4.733342 19 H 3.432208 2.158393 7.183870 4.680760 8.500467 20 H 2.989048 4.311962 2.164232 2.147414 2.611483 21 H 2.768911 4.161921 2.153657 2.184005 2.900035 22 H 4.083752 5.031483 1.093482 2.615116 2.141608 23 H 3.353027 2.058550 6.221619 3.912926 7.651596 24 H 2.615787 2.042822 4.583739 2.518268 6.013601 25 H 5.223828 6.162227 2.054824 3.967935 2.722460 26 H 4.645151 5.776245 2.057606 3.669153 2.630136 27 H 6.960773 8.179485 3.212059 5.653097 1.880031 11 12 13 14 15 11 N 0.000000 12 N 5.494823 0.000000 13 O 7.481166 2.954905 0.000000 14 O 2.639596 3.282084 4.865360 0.000000 15 O 7.245207 3.379081 2.252352 4.900232 0.000000 16 H 5.277772 6.774420 8.508604 5.768158 6.911112 17 H 4.531920 7.929739 9.979752 6.135222 8.746057 18 H 4.589105 4.538899 6.056896 3.949562 4.532711 19 H 2.615144 7.389224 9.531851 4.953127 8.812769 20 H 4.900056 3.389136 3.861260 2.955871 2.620105 21 H 4.901698 2.596214 4.162145 3.219539 2.969949 22 H 4.971284 2.072123 2.555394 2.336733 3.193118 23 H 1.007382 6.414024 8.430895 3.573481 8.249860 24 H 1.013184 4.868744 6.712812 1.869531 6.711916 25 H 6.148801 1.018086 2.698368 3.863410 3.770458 26 H 6.115321 1.020053 3.226692 4.071642 3.243269 27 H 8.356235 3.787555 0.975485 5.752158 2.274423 16 17 18 19 20 16 H 0.000000 17 H 2.501425 0.000000 18 H 2.453406 4.278140 0.000000 19 H 4.305872 2.461650 4.950057 0.000000 20 H 4.953231 6.427084 2.597017 6.336663 0.000000 21 H 4.427764 6.022183 2.047227 6.118245 1.749085 22 H 6.995598 7.986308 4.672684 7.178264 2.624761 23 H 5.832574 4.654653 5.458734 2.368308 5.890081 24 H 5.844249 5.416142 4.731954 3.623765 4.519161 25 H 7.789917 8.883811 5.545129 8.201237 4.179564 26 H 6.622223 8.003344 4.440204 7.750658 3.631662 27 H 9.006878 10.632930 6.568094 10.328255 4.385045 21 22 23 24 25 21 H 0.000000 22 H 3.035502 0.000000 23 H 5.887214 5.899619 0.000000 24 H 4.639862 4.165727 1.762520 0.000000 25 H 3.580221 2.317796 7.023478 5.424256 0.000000 26 H 2.488410 2.925897 7.042862 5.604704 1.636392 27 H 4.739728 3.472408 9.318811 7.613372 3.543764 26 27 26 H 0.000000 27 H 3.877299 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979420 2.020208 0.175396 2 6 0 -4.104158 1.178995 0.170918 3 6 0 -1.722956 1.454058 0.050640 4 6 0 -3.963174 -0.188584 0.033316 5 6 0 1.041846 0.418636 -0.160960 6 6 0 -1.527993 0.061068 -0.087566 7 6 0 -2.686196 -0.785411 -0.107953 8 6 0 2.326592 -0.347343 0.150696 9 6 0 -0.177085 -0.509988 -0.226193 10 6 0 3.559047 0.439683 -0.286070 11 7 0 -2.587644 -2.132031 -0.252061 12 7 0 2.381678 -0.674680 1.585069 13 8 0 4.675227 -0.338004 -0.247347 14 8 0 0.012299 -1.714201 -0.434218 15 8 0 3.604363 1.615786 -0.577567 16 1 0 -3.092505 3.095005 0.275276 17 1 0 -5.100074 1.602759 0.274565 18 1 0 -0.857930 2.108021 0.047823 19 1 0 -4.839813 -0.832602 0.027581 20 1 0 1.136047 0.930339 -1.127598 21 1 0 0.901232 1.208126 0.583249 22 1 0 2.311190 -1.297716 -0.389912 23 1 0 -3.416853 -2.704037 -0.258421 24 1 0 -1.666602 -2.534777 -0.378636 25 1 0 3.161088 -1.304067 1.766430 26 1 0 2.552693 0.171111 2.129036 27 1 0 5.419146 0.248238 -0.480743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3875893 0.2814810 0.2474420 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.1479336686 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475616672 A.U. after 10 cycles Convg = 0.6676D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000447297 RMS 0.000119777 Step number 22 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 6.54D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00093 0.00175 0.00393 0.00709 0.00794 Eigenvalues --- 0.01892 0.01905 0.01972 0.01994 0.02004 Eigenvalues --- 0.02039 0.02064 0.02112 0.02424 0.02696 Eigenvalues --- 0.03276 0.03350 0.03951 0.04026 0.04181 Eigenvalues --- 0.04286 0.04922 0.05286 0.05504 0.06762 Eigenvalues --- 0.09712 0.12919 0.15317 0.15933 0.16000 Eigenvalues --- 0.16003 0.16043 0.16114 0.16171 0.16180 Eigenvalues --- 0.17248 0.17789 0.19322 0.21890 0.22332 Eigenvalues --- 0.22620 0.24094 0.24555 0.24629 0.25646 Eigenvalues --- 0.26665 0.27816 0.30291 0.33708 0.34422 Eigenvalues --- 0.34676 0.35109 0.36581 0.38160 0.39010 Eigenvalues --- 0.41574 0.43008 0.43247 0.43711 0.43858 Eigenvalues --- 0.43962 0.44045 0.44068 0.44113 0.44540 Eigenvalues --- 0.45432 0.52993 0.58605 0.61006 0.63067 Eigenvalues --- 0.65850 0.77950 0.87090 0.98092 0.99611 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.17968 0.67560 -0.68857 -0.21827 -0.16306 DIIS coeff's: 0.47680 -0.70088 0.43870 Cosine: 0.640 > 0.500 Length: 0.794 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01196832 RMS(Int)= 0.00012334 Iteration 2 RMS(Cart)= 0.00014047 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65417 -0.00007 0.00014 -0.00001 0.00013 2.65430 R2 2.61493 0.00010 -0.00035 -0.00002 -0.00037 2.61456 R3 2.05099 -0.00001 0.00020 0.00010 0.00030 2.05129 R4 2.61103 0.00006 -0.00032 -0.00002 -0.00034 2.61068 R5 2.05465 -0.00001 0.00023 0.00011 0.00033 2.05498 R6 2.67083 -0.00008 0.00045 -0.00007 0.00038 2.67121 R7 2.04924 -0.00004 0.00010 0.00016 0.00026 2.04950 R8 2.67704 -0.00001 0.00005 0.00002 0.00007 2.67711 R9 2.05563 0.00002 0.00010 0.00011 0.00021 2.05584 R10 2.88728 -0.00014 -0.00050 -0.00034 -0.00085 2.88644 R11 2.89837 0.00002 -0.00086 -0.00017 -0.00103 2.89734 R12 2.07449 0.00003 0.00014 -0.00009 0.00006 2.07454 R13 2.06743 -0.00004 -0.00034 0.00044 0.00010 2.06753 R14 2.71120 -0.00010 0.00027 -0.00001 0.00026 2.71145 R15 2.78392 0.00044 -0.00051 0.00056 0.00004 2.78396 R16 2.56604 0.00004 -0.00002 0.00013 0.00011 2.56616 R17 2.88400 0.00038 -0.00203 0.00022 -0.00182 2.88218 R18 2.78221 -0.00012 0.00100 0.00005 0.00105 2.78326 R19 2.06638 0.00006 0.00040 0.00026 0.00066 2.06704 R20 2.33690 -0.00035 0.00041 -0.00019 0.00022 2.33712 R21 2.57180 -0.00045 0.00035 0.00010 0.00045 2.57225 R22 2.29136 0.00032 -0.00008 0.00003 -0.00005 2.29131 R23 1.90368 0.00003 0.00006 0.00009 0.00015 1.90383 R24 1.91464 0.00007 -0.00011 0.00006 -0.00005 1.91459 R25 1.92390 0.00000 0.00001 -0.00001 0.00000 1.92391 R26 1.92762 0.00003 0.00013 -0.00004 0.00009 1.92771 R27 1.84340 0.00033 -0.00071 0.00000 -0.00071 1.84269 A1 2.07350 0.00002 -0.00004 0.00001 -0.00002 2.07347 A2 2.10595 -0.00000 -0.00009 -0.00003 -0.00012 2.10582 A3 2.10374 -0.00002 0.00013 0.00002 0.00015 2.10389 A4 2.10763 -0.00007 0.00018 -0.00000 0.00018 2.10781 A5 2.09413 0.00001 0.00005 -0.00005 0.00000 2.09413 A6 2.08142 0.00006 -0.00023 0.00005 -0.00018 2.08124 A7 2.13805 0.00003 0.00005 -0.00002 0.00004 2.13809 A8 2.06896 -0.00014 0.00073 0.00001 0.00074 2.06969 A9 2.07611 0.00011 -0.00079 0.00001 -0.00078 2.07533 A10 2.11637 0.00001 -0.00005 -0.00000 -0.00004 2.11632 A11 2.09935 -0.00001 0.00020 0.00005 0.00025 2.09960 A12 2.06746 0.00000 -0.00015 -0.00005 -0.00020 2.06726 A13 1.95348 -0.00030 0.00131 0.00085 0.00218 1.95566 A14 1.91893 0.00008 -0.00045 -0.00040 -0.00081 1.91812 A15 1.90826 0.00003 -0.00029 0.00010 -0.00019 1.90807 A16 1.88911 0.00013 -0.00153 0.00068 -0.00081 1.88830 A17 1.94304 0.00013 0.00004 -0.00089 -0.00086 1.94218 A18 1.84797 -0.00006 0.00079 -0.00041 0.00036 1.84833 A19 2.06183 -0.00004 -0.00020 0.00005 -0.00014 2.06169 A20 2.11501 0.00015 0.00085 -0.00028 0.00057 2.11558 A21 2.10625 -0.00011 -0.00065 0.00023 -0.00042 2.10583 A22 2.06884 0.00006 0.00003 -0.00004 -0.00000 2.06884 A23 2.08726 -0.00004 0.00007 -0.00008 -0.00002 2.08724 A24 2.12707 -0.00002 -0.00010 0.00013 0.00002 2.12709 A25 1.94136 0.00009 -0.00016 -0.00016 -0.00033 1.94103 A26 1.91947 -0.00021 0.00070 0.00081 0.00150 1.92097 A27 1.89973 0.00001 0.00013 -0.00075 -0.00063 1.89910 A28 1.94256 0.00010 0.00142 0.00207 0.00349 1.94606 A29 1.89451 -0.00007 -0.00067 -0.00142 -0.00209 1.89242 A30 1.86393 0.00007 -0.00152 -0.00066 -0.00218 1.86175 A31 2.08297 0.00039 -0.00075 -0.00058 -0.00133 2.08165 A32 2.06579 -0.00011 -0.00014 0.00091 0.00077 2.06657 A33 2.13380 -0.00028 0.00084 -0.00030 0.00054 2.13435 A34 1.93852 -0.00012 0.00031 -0.00024 0.00007 1.93860 A35 2.21327 -0.00016 0.00126 0.00065 0.00191 2.21518 A36 2.12993 0.00028 -0.00151 -0.00027 -0.00178 2.12815 A37 2.09906 -0.00006 0.00025 -0.00007 0.00024 2.09930 A38 2.06399 0.00006 -0.00009 0.00019 0.00016 2.06415 A39 2.11973 -0.00001 -0.00037 -0.00015 -0.00046 2.11927 A40 1.91733 0.00013 -0.00170 -0.00052 -0.00222 1.91512 A41 1.91927 -0.00008 0.00064 0.00001 0.00065 1.91993 A42 1.86424 -0.00002 -0.00063 -0.00057 -0.00121 1.86303 A43 1.84963 0.00024 -0.00240 0.00015 -0.00225 1.84739 D1 -0.00941 0.00000 0.00055 -0.00052 0.00003 -0.00938 D2 3.13429 0.00002 -0.00126 0.00007 -0.00119 3.13311 D3 3.13264 0.00002 -0.00078 -0.00054 -0.00132 3.13132 D4 -0.00684 0.00003 -0.00259 0.00005 -0.00254 -0.00938 D5 0.00533 -0.00000 0.00010 0.00022 0.00031 0.00564 D6 3.13443 -0.00001 -0.00053 -0.00002 -0.00055 3.13388 D7 -3.13672 -0.00002 0.00143 0.00023 0.00166 -3.13506 D8 -0.00762 -0.00003 0.00080 -0.00000 0.00080 -0.00682 D9 -0.00065 0.00000 -0.00028 0.00017 -0.00011 -0.00076 D10 -3.13806 0.00003 -0.00290 0.00083 -0.00207 -3.14013 D11 3.13885 -0.00002 0.00151 -0.00042 0.00109 3.13994 D12 0.00143 0.00001 -0.00111 0.00024 -0.00086 0.00057 D13 0.00847 0.00000 -0.00097 0.00043 -0.00055 0.00793 D14 3.13534 -0.00003 -0.00057 0.00030 -0.00028 3.13506 D15 -3.12058 0.00001 -0.00036 0.00066 0.00031 -3.12027 D16 0.00629 -0.00002 0.00004 0.00054 0.00057 0.00687 D17 0.01454 -0.00000 -0.00062 0.00049 -0.00013 0.01441 D18 -3.13208 0.00001 -0.00223 0.00147 -0.00076 -3.13284 D19 -3.13116 -0.00003 0.00196 -0.00017 0.00179 -3.12937 D20 0.00541 -0.00002 0.00035 0.00082 0.00116 0.00657 D21 2.77304 -0.00002 0.00489 -0.00936 -0.00448 2.76856 D22 -1.34991 0.00003 0.00709 -0.00625 0.00084 -1.34907 D23 0.68648 0.00001 0.00573 -0.00702 -0.00130 0.68518 D24 0.67288 -0.00005 0.00616 -0.01051 -0.00434 0.66854 D25 2.83312 -0.00000 0.00837 -0.00739 0.00098 2.83410 D26 -1.41368 -0.00002 0.00700 -0.00817 -0.00116 -1.41484 D27 -1.34890 -0.00004 0.00563 -0.00984 -0.00421 -1.35311 D28 0.81134 0.00001 0.00784 -0.00673 0.00111 0.81245 D29 2.84773 -0.00001 0.00647 -0.00750 -0.00103 2.84670 D30 2.80486 0.00003 0.00779 0.00283 0.01064 2.81550 D31 -0.37353 -0.00000 0.00657 0.00377 0.01035 -0.36318 D32 -1.36088 0.00003 0.00715 0.00332 0.01046 -1.35041 D33 1.74392 0.00001 0.00593 0.00426 0.01017 1.75409 D34 0.66324 0.00011 0.00720 0.00273 0.00994 0.67319 D35 -2.51514 0.00008 0.00598 0.00367 0.00965 -2.50549 D36 -0.01807 0.00000 0.00121 -0.00077 0.00044 -0.01762 D37 3.12867 -0.00001 0.00286 -0.00177 0.00109 3.12976 D38 3.13817 0.00003 0.00081 -0.00063 0.00017 3.13834 D39 0.00172 0.00002 0.00246 -0.00164 0.00082 0.00254 D40 0.04469 0.00010 -0.00631 0.00196 -0.00433 0.04036 D41 -3.05862 0.00013 -0.00497 0.00096 -0.00403 -3.06265 D42 -3.11200 0.00007 -0.00590 0.00183 -0.00406 -3.11606 D43 0.06788 0.00009 -0.00456 0.00082 -0.00375 0.06413 D44 -0.00021 0.00001 0.00480 -0.00013 0.00468 0.00446 D45 3.11097 0.00003 0.00408 -0.00144 0.00264 3.11361 D46 3.13618 0.00002 0.00314 0.00088 0.00402 3.14021 D47 -0.03582 0.00004 0.00241 -0.00042 0.00199 -0.03383 D48 -2.93739 -0.00014 -0.01291 -0.01815 -0.03106 -2.96844 D49 0.26166 -0.00018 -0.01409 -0.02105 -0.03515 0.22651 D50 1.19875 -0.00001 -0.01471 -0.02056 -0.03528 1.16348 D51 -1.88539 -0.00005 -0.01589 -0.02347 -0.03937 -1.92475 D52 -0.84773 -0.00012 -0.01327 -0.02008 -0.03336 -0.88109 D53 2.35132 -0.00015 -0.01446 -0.02299 -0.03745 2.31387 D54 2.99106 -0.00000 -0.00506 -0.00028 -0.00535 2.98571 D55 -1.24515 0.00001 -0.00647 -0.00127 -0.00774 -1.25289 D56 -1.13259 0.00004 -0.00378 0.00154 -0.00224 -1.13483 D57 0.91439 0.00005 -0.00519 0.00055 -0.00464 0.90975 D58 0.93239 0.00005 -0.00472 0.00056 -0.00415 0.92823 D59 2.97936 0.00006 -0.00613 -0.00043 -0.00655 2.97281 D60 -3.07825 -0.00004 -0.00220 -0.00349 -0.00569 -3.08394 D61 0.00909 -0.00002 -0.00098 -0.00072 -0.00170 0.00738 Item Value Threshold Converged? Maximum Force 0.000447 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.074289 0.010000 NO RMS Displacement 0.011983 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404594 0.000000 3 C 1.383564 2.399925 0.000000 4 C 2.422156 1.381514 2.778042 0.000000 5 C 4.340065 5.210954 2.958606 5.044184 0.000000 6 C 2.452381 2.820102 1.413544 2.451075 2.594173 7 C 2.835131 2.438547 2.443177 1.416663 3.916820 8 C 5.811609 6.611680 4.434232 6.295880 1.527436 9 C 3.797152 4.293268 2.515321 3.808524 1.533206 10 C 6.738359 7.708807 5.385152 7.552730 2.518953 11 N 4.192629 3.666165 3.701554 2.398089 4.436203 12 N 6.175930 6.905580 4.881763 6.562581 2.458834 13 O 8.018893 8.920307 6.649898 8.648942 3.714161 14 O 4.824289 5.068001 3.645669 4.283972 2.384188 15 O 6.630951 7.747825 5.359054 7.793726 2.855185 16 H 1.085494 2.169317 2.149191 3.405733 4.943219 17 H 2.163832 1.087451 3.387819 2.135205 6.268859 18 H 2.127530 3.379109 1.084547 3.862479 2.548968 19 H 3.409235 2.146766 3.865941 1.087903 6.015016 20 H 4.442222 5.394581 3.127377 5.339728 1.097801 21 H 3.987835 5.024093 2.690839 5.091652 1.094089 22 H 6.270389 6.900464 4.903042 6.387547 2.146382 23 H 4.764553 3.966814 4.500947 2.590889 5.443593 24 H 4.772905 4.476124 4.012744 3.308990 4.012663 25 H 7.173085 7.854610 5.874287 7.428021 3.342368 26 H 6.171851 7.032973 4.941557 6.873533 2.760494 27 H 8.601347 9.586294 7.256631 9.405645 4.390791 6 7 8 9 10 6 C 0.000000 7 C 1.434840 0.000000 8 C 3.885134 5.041402 0.000000 9 C 1.473209 2.526785 2.538151 0.000000 10 C 5.102234 6.364863 1.525185 3.853920 0.000000 11 N 2.441417 1.357951 5.247112 2.905281 6.662439 12 N 4.324151 5.354535 1.472838 3.141978 2.478321 13 O 6.221503 7.382719 2.381582 4.861272 1.361177 14 O 2.376235 2.872589 2.751612 1.236752 4.152091 15 O 5.376191 6.739843 2.453193 4.344707 1.212511 16 H 3.433058 3.920591 6.422356 4.664007 7.179374 17 H 3.907524 3.417051 7.681918 5.380706 8.751363 18 H 2.157893 3.426219 4.021397 2.719080 4.727898 19 H 3.432381 2.158392 7.187201 4.680618 8.498442 20 H 2.982215 4.305416 2.163271 2.146357 2.607826 21 H 2.769030 4.162015 2.153164 2.182947 2.900636 22 H 4.084628 5.033566 1.093829 2.616021 2.139481 23 H 3.353380 2.058809 6.225642 3.912694 7.651219 24 H 2.616069 2.042948 4.586594 2.517977 6.013584 25 H 5.230410 6.170735 2.053796 3.968097 2.725171 26 H 4.659712 5.792201 2.058583 3.676364 2.632584 27 H 6.959270 8.180544 3.210188 5.654569 1.878441 11 12 13 14 15 11 N 0.000000 12 N 5.502730 0.000000 13 O 7.491525 2.938910 0.000000 14 O 2.639381 3.278865 4.876468 0.000000 15 O 7.235226 3.397243 2.251438 4.892136 0.000000 16 H 5.278019 6.787392 8.504316 5.769089 6.904200 17 H 4.531870 7.944053 9.980372 6.135625 8.737030 18 H 4.589131 4.546232 6.051710 3.950031 4.526022 19 H 2.615036 7.401771 9.538060 4.953141 8.802527 20 H 4.896067 3.390034 3.868961 2.959284 2.602187 21 H 4.900903 2.598112 4.156437 3.217201 2.979879 22 H 4.974467 2.071235 2.565962 2.338965 3.183426 23 H 1.007462 6.423884 8.442270 3.573134 8.239395 24 H 1.013157 4.872532 6.724959 1.869266 6.702388 25 H 6.154770 1.018088 2.679399 3.856951 3.788801 26 H 6.127606 1.020099 3.199355 4.071702 3.271927 27 H 8.361318 3.778515 0.975107 5.758681 2.270641 16 17 18 19 20 16 H 0.000000 17 H 2.501556 0.000000 18 H 2.454190 4.278703 0.000000 19 H 4.306104 2.461674 4.950379 0.000000 20 H 4.942983 6.417183 2.587784 6.328947 0.000000 21 H 4.430993 6.024152 2.049323 6.118811 1.749391 22 H 6.995208 7.987293 4.670737 7.180585 2.623966 23 H 5.832978 4.654787 5.458957 2.368395 5.885271 24 H 5.844682 5.416215 4.732052 3.623692 4.518040 25 H 7.802609 8.897844 5.551354 8.212894 4.178475 26 H 6.643871 8.025825 4.455077 7.769725 3.636506 27 H 8.997342 10.627839 6.558583 10.328799 4.386199 21 22 23 24 25 21 H 0.000000 22 H 3.034982 0.000000 23 H 5.887071 5.903134 0.000000 24 H 4.638181 4.169169 1.762341 0.000000 25 H 3.582020 2.313219 7.031693 5.425528 0.000000 26 H 2.496231 2.925378 7.057302 5.611845 1.635697 27 H 4.733712 3.477234 9.324718 7.620509 3.535182 26 27 26 H 0.000000 27 H 3.858911 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978307 2.020046 0.187769 2 6 0 -4.103942 1.180036 0.173153 3 6 0 -1.722129 1.453459 0.064304 4 6 0 -3.964082 -0.186594 0.027059 5 6 0 1.040745 0.417021 -0.149410 6 6 0 -1.528026 0.061054 -0.082799 7 6 0 -2.687220 -0.783998 -0.113173 8 6 0 2.328551 -0.348596 0.147990 9 6 0 -0.177482 -0.511220 -0.220199 10 6 0 3.555570 0.443769 -0.291068 11 7 0 -2.589640 -2.129909 -0.264936 12 7 0 2.392301 -0.693780 1.578387 13 8 0 4.680048 -0.320700 -0.228327 14 8 0 0.011589 -1.715003 -0.431655 15 8 0 3.592280 1.613789 -0.607119 16 1 0 -3.090902 3.094531 0.293133 17 1 0 -5.099923 1.604111 0.276746 18 1 0 -0.855850 2.105980 0.068723 19 1 0 -4.841288 -0.829951 0.015421 20 1 0 1.130054 0.939241 -1.110907 21 1 0 0.901603 1.197982 0.604095 22 1 0 2.312112 -1.293697 -0.402442 23 1 0 -3.419613 -2.700735 -0.281739 24 1 0 -1.668479 -2.533321 -0.388265 25 1 0 3.172091 -1.326838 1.744724 26 1 0 2.570851 0.144235 2.131969 27 1 0 5.417298 0.269738 -0.470564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3868767 0.2814317 0.2474206 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.1409062815 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475630947 A.U. after 10 cycles Convg = 0.9769D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000917118 RMS 0.000202577 Step number 23 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 9.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00129 0.00414 0.00690 0.00783 Eigenvalues --- 0.01892 0.01904 0.01971 0.01996 0.02004 Eigenvalues --- 0.02039 0.02067 0.02119 0.02402 0.02697 Eigenvalues --- 0.03285 0.03360 0.03950 0.04012 0.04219 Eigenvalues --- 0.04297 0.04916 0.05311 0.05504 0.06800 Eigenvalues --- 0.09726 0.12918 0.15321 0.15933 0.16001 Eigenvalues --- 0.16003 0.16047 0.16146 0.16162 0.16198 Eigenvalues --- 0.17209 0.17820 0.19403 0.21967 0.22528 Eigenvalues --- 0.22793 0.23986 0.24562 0.24773 0.25677 Eigenvalues --- 0.26813 0.28016 0.30126 0.33876 0.34458 Eigenvalues --- 0.34846 0.35232 0.36726 0.38076 0.39190 Eigenvalues --- 0.41246 0.42628 0.43554 0.43707 0.43854 Eigenvalues --- 0.43963 0.44040 0.44067 0.44127 0.44706 Eigenvalues --- 0.46043 0.55848 0.59109 0.61137 0.63148 Eigenvalues --- 0.64947 0.78827 0.88702 0.97757 0.98974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.055 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.97062 -0.95890 -0.14854 -0.11289 0.24971 Cosine: 0.995 > 0.500 Length: 1.175 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02315035 RMS(Int)= 0.00028435 Iteration 2 RMS(Cart)= 0.00044603 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65430 -0.00010 0.00015 -0.00014 0.00001 2.65431 R2 2.61456 0.00022 -0.00025 0.00009 -0.00016 2.61440 R3 2.05129 -0.00012 0.00025 0.00009 0.00034 2.05163 R4 2.61068 0.00017 -0.00019 -0.00001 -0.00020 2.61048 R5 2.05498 -0.00013 0.00028 0.00009 0.00037 2.05535 R6 2.67121 -0.00019 0.00009 -0.00004 0.00005 2.67126 R7 2.04950 -0.00013 0.00033 0.00007 0.00040 2.04990 R8 2.67711 0.00000 0.00007 -0.00006 0.00002 2.67712 R9 2.05584 -0.00006 0.00022 0.00008 0.00030 2.05613 R10 2.88644 -0.00001 -0.00097 -0.00025 -0.00123 2.88521 R11 2.89734 0.00015 -0.00074 -0.00049 -0.00123 2.89611 R12 2.07454 -0.00003 0.00009 -0.00007 0.00002 2.07456 R13 2.06753 0.00000 0.00030 0.00009 0.00039 2.06792 R14 2.71145 -0.00017 -0.00001 -0.00018 -0.00020 2.71126 R15 2.78396 0.00046 0.00032 0.00088 0.00120 2.78516 R16 2.56616 -0.00005 0.00016 0.00017 0.00033 2.56648 R17 2.88218 0.00092 -0.00106 0.00022 -0.00084 2.88134 R18 2.78326 -0.00045 0.00076 0.00002 0.00078 2.78404 R19 2.06704 0.00003 0.00049 0.00061 0.00110 2.06814 R20 2.33712 -0.00054 -0.00007 -0.00024 -0.00030 2.33682 R21 2.57225 -0.00039 0.00021 -0.00052 -0.00031 2.57194 R22 2.29131 0.00035 0.00005 0.00013 0.00018 2.29149 R23 1.90383 -0.00004 0.00015 0.00004 0.00019 1.90402 R24 1.91459 0.00010 -0.00000 -0.00010 -0.00011 1.91448 R25 1.92391 -0.00001 -0.00001 -0.00001 -0.00002 1.92389 R26 1.92771 0.00001 0.00009 0.00005 0.00014 1.92785 R27 1.84269 0.00066 -0.00038 -0.00008 -0.00046 1.84222 A1 2.07347 0.00002 -0.00004 -0.00003 -0.00006 2.07341 A2 2.10582 0.00001 -0.00005 -0.00003 -0.00008 2.10575 A3 2.10389 -0.00003 0.00008 0.00006 0.00014 2.10402 A4 2.10781 -0.00012 0.00015 -0.00008 0.00007 2.10788 A5 2.09413 0.00002 -0.00003 0.00003 -0.00000 2.09413 A6 2.08124 0.00010 -0.00012 0.00005 -0.00007 2.08117 A7 2.13809 0.00004 -0.00010 0.00008 -0.00003 2.13806 A8 2.06969 -0.00023 0.00068 -0.00014 0.00054 2.07023 A9 2.07533 0.00020 -0.00058 0.00005 -0.00053 2.07480 A10 2.11632 0.00001 -0.00006 0.00007 0.00000 2.11633 A11 2.09960 -0.00004 0.00022 -0.00001 0.00021 2.09981 A12 2.06726 0.00003 -0.00016 -0.00006 -0.00021 2.06704 A13 1.95566 -0.00069 0.00184 0.00080 0.00265 1.95831 A14 1.91812 0.00019 -0.00012 0.00009 -0.00003 1.91809 A15 1.90807 0.00017 -0.00002 -0.00050 -0.00052 1.90756 A16 1.88830 0.00031 0.00061 0.00050 0.00111 1.88941 A17 1.94218 0.00023 -0.00225 -0.00121 -0.00346 1.93872 A18 1.84833 -0.00016 -0.00018 0.00031 0.00014 1.84847 A19 2.06169 -0.00002 0.00017 -0.00010 0.00007 2.06176 A20 2.11558 0.00000 -0.00010 0.00021 0.00012 2.11570 A21 2.10583 0.00001 -0.00007 -0.00012 -0.00019 2.10564 A22 2.06884 0.00007 -0.00012 0.00005 -0.00008 2.06877 A23 2.08724 -0.00008 0.00012 -0.00015 -0.00003 2.08721 A24 2.12709 0.00001 0.00000 0.00010 0.00010 2.12719 A25 1.94103 0.00022 0.00018 -0.00027 -0.00011 1.94093 A26 1.92097 -0.00035 0.00047 0.00063 0.00109 1.92206 A27 1.89910 -0.00002 -0.00043 -0.00075 -0.00118 1.89793 A28 1.94606 0.00009 0.00274 0.00324 0.00598 1.95203 A29 1.89242 -0.00013 -0.00154 -0.00214 -0.00368 1.88874 A30 1.86175 0.00018 -0.00161 -0.00087 -0.00247 1.85928 A31 2.08165 0.00061 -0.00209 -0.00038 -0.00247 2.07917 A32 2.06657 -0.00025 0.00183 0.00056 0.00239 2.06896 A33 2.13435 -0.00037 0.00019 -0.00006 0.00013 2.13448 A34 1.93860 -0.00019 0.00013 -0.00050 -0.00038 1.93822 A35 2.21518 -0.00035 0.00138 0.00069 0.00206 2.21724 A36 2.12815 0.00054 -0.00129 -0.00006 -0.00136 2.12680 A37 2.09930 -0.00009 0.00012 -0.00005 0.00007 2.09937 A38 2.06415 0.00005 0.00031 0.00038 0.00069 2.06484 A39 2.11927 0.00005 -0.00042 -0.00037 -0.00078 2.11849 A40 1.91512 0.00031 -0.00146 -0.00051 -0.00198 1.91314 A41 1.91993 -0.00021 0.00022 -0.00016 0.00006 1.91998 A42 1.86303 -0.00003 -0.00102 -0.00071 -0.00174 1.86130 A43 1.84739 0.00057 -0.00119 -0.00043 -0.00162 1.84577 D1 -0.00938 0.00001 -0.00011 -0.00070 -0.00081 -0.01019 D2 3.13311 0.00005 -0.00097 -0.00034 -0.00131 3.13179 D3 3.13132 0.00004 -0.00084 -0.00068 -0.00152 3.12979 D4 -0.00938 0.00008 -0.00171 -0.00032 -0.00203 -0.01141 D5 0.00564 -0.00002 0.00040 0.00054 0.00094 0.00658 D6 3.13388 0.00000 -0.00008 -0.00058 -0.00066 3.13322 D7 -3.13506 -0.00005 0.00113 0.00052 0.00165 -3.13341 D8 -0.00682 -0.00003 0.00065 -0.00060 0.00005 -0.00677 D9 -0.00076 0.00001 -0.00035 0.00002 -0.00033 -0.00109 D10 -3.14013 0.00007 -0.00127 0.00046 -0.00081 -3.14095 D11 3.13994 -0.00003 0.00051 -0.00034 0.00017 3.14011 D12 0.00057 0.00003 -0.00041 0.00009 -0.00031 0.00026 D13 0.00793 0.00001 -0.00023 0.00029 0.00006 0.00799 D14 3.13506 -0.00002 0.00015 -0.00042 -0.00027 3.13479 D15 -3.12027 -0.00000 0.00024 0.00142 0.00166 -3.11861 D16 0.00687 -0.00004 0.00062 0.00070 0.00132 0.00819 D17 0.01441 -0.00001 0.00051 0.00081 0.00132 0.01573 D18 -3.13284 0.00002 0.00005 0.00075 0.00080 -3.13204 D19 -3.12937 -0.00007 0.00141 0.00039 0.00180 -3.12757 D20 0.00657 -0.00004 0.00095 0.00032 0.00128 0.00784 D21 2.76856 -0.00001 -0.00673 -0.00904 -0.01577 2.75279 D22 -1.34907 0.00001 -0.00275 -0.00463 -0.00738 -1.35645 D23 0.68518 0.00002 -0.00467 -0.00576 -0.01042 0.67476 D24 0.66854 -0.00007 -0.00863 -0.01026 -0.01889 0.64965 D25 2.83410 -0.00005 -0.00465 -0.00585 -0.01050 2.82359 D26 -1.41484 -0.00004 -0.00657 -0.00698 -0.01354 -1.42838 D27 -1.35311 -0.00007 -0.00834 -0.01041 -0.01874 -1.37185 D28 0.81245 -0.00005 -0.00436 -0.00599 -0.01035 0.80210 D29 2.84670 -0.00005 -0.00628 -0.00712 -0.01340 2.83330 D30 2.81550 0.00000 0.02432 0.00201 0.02632 2.84182 D31 -0.36318 -0.00003 0.02223 0.00559 0.02782 -0.33536 D32 -1.35041 0.00001 0.02575 0.00296 0.02871 -1.32170 D33 1.75409 -0.00003 0.02366 0.00654 0.03020 1.78430 D34 0.67319 0.00012 0.02464 0.00297 0.02761 0.70080 D35 -2.50549 0.00009 0.02255 0.00655 0.02911 -2.47639 D36 -0.01762 -0.00000 -0.00022 -0.00095 -0.00118 -0.01880 D37 3.12976 -0.00003 0.00024 -0.00088 -0.00064 3.12912 D38 3.13834 0.00003 -0.00060 -0.00025 -0.00084 3.13750 D39 0.00254 0.00001 -0.00013 -0.00018 -0.00031 0.00223 D40 0.04036 0.00012 -0.00151 0.00733 0.00582 0.04617 D41 -3.06265 0.00015 0.00062 0.00359 0.00422 -3.05843 D42 -3.11606 0.00008 -0.00113 0.00660 0.00547 -3.11058 D43 0.06413 0.00012 0.00101 0.00286 0.00388 0.06800 D44 0.00446 -0.00002 0.00140 0.00088 0.00228 0.00674 D45 3.11361 -0.00003 0.00226 -0.00056 0.00171 3.11532 D46 3.14021 0.00001 0.00093 0.00081 0.00174 -3.14124 D47 -0.03383 0.00000 0.00179 -0.00063 0.00116 -0.03267 D48 -2.96844 -0.00016 -0.02576 -0.02745 -0.05321 -3.02165 D49 0.22651 -0.00023 -0.03035 -0.03017 -0.06051 0.16600 D50 1.16348 0.00007 -0.02848 -0.03041 -0.05889 1.10458 D51 -1.92475 -0.00000 -0.03306 -0.03313 -0.06620 -1.99095 D52 -0.88109 -0.00012 -0.02716 -0.02990 -0.05705 -0.93813 D53 2.31387 -0.00020 -0.03174 -0.03261 -0.06435 2.24952 D54 2.98571 -0.00003 -0.00454 0.00250 -0.00204 2.98368 D55 -1.25289 0.00001 -0.00652 0.00124 -0.00528 -1.25818 D56 -1.13483 0.00007 -0.00203 0.00489 0.00286 -1.13197 D57 0.90975 0.00010 -0.00401 0.00362 -0.00039 0.90937 D58 0.92823 0.00008 -0.00336 0.00355 0.00019 0.92842 D59 2.97281 0.00011 -0.00534 0.00229 -0.00305 2.96976 D60 -3.08394 -0.00005 -0.00521 -0.00458 -0.00978 -3.09372 D61 0.00738 -0.00001 -0.00079 -0.00199 -0.00279 0.00459 Item Value Threshold Converged? Maximum Force 0.000917 0.002500 YES RMS Force 0.000203 0.001667 YES Maximum Displacement 0.112816 0.010000 NO RMS Displacement 0.023204 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404599 0.000000 3 C 1.383479 2.399812 0.000000 4 C 2.422114 1.381407 2.777960 0.000000 5 C 4.337305 5.208336 2.955976 5.042043 0.000000 6 C 2.452314 2.819929 1.413572 2.450939 2.592276 7 C 2.835117 2.438466 2.443163 1.416673 3.915160 8 C 5.816524 6.616939 4.438475 6.300908 1.526787 9 C 3.797740 4.293734 2.515987 3.808935 1.532556 10 C 6.732911 7.704042 5.380001 7.548983 2.517960 11 N 4.192783 3.666218 3.701741 2.398224 4.435489 12 N 6.208707 6.936656 4.910496 6.588074 2.459568 13 O 8.016204 8.921704 6.648057 8.655275 3.716625 14 O 4.824626 5.068374 3.646039 4.284492 2.385147 15 O 6.617511 7.732400 5.346188 7.776973 2.850808 16 H 1.085674 2.169425 2.149347 3.405804 4.940625 17 H 2.163997 1.087645 3.387890 2.135229 6.266355 18 H 2.127960 3.379424 1.084759 3.862606 2.545726 19 H 3.409416 2.146927 3.866013 1.088060 6.013077 20 H 4.413169 5.371799 3.099122 5.325184 1.097811 21 H 3.998869 5.029835 2.702643 5.092313 1.094295 22 H 6.267134 6.898213 4.899687 6.386444 2.145379 23 H 4.764785 3.966952 4.501208 2.591141 5.442973 24 H 4.773583 4.476528 4.013594 3.309340 4.013364 25 H 7.204992 7.885800 5.900913 7.453789 3.341767 26 H 6.216406 7.074287 4.980725 6.906730 2.764075 27 H 8.591899 9.580389 7.248659 9.404568 4.390258 6 7 8 9 10 6 C 0.000000 7 C 1.434737 0.000000 8 C 3.889054 5.045698 0.000000 9 C 1.473846 2.527114 2.539337 0.000000 10 C 5.098541 6.361720 1.524740 3.850843 0.000000 11 N 2.441545 1.358124 5.250797 2.905494 6.660678 12 N 4.345072 5.374201 1.473250 3.149409 2.483317 13 O 6.226390 7.391460 2.380765 4.868697 1.361014 14 O 2.376754 2.873119 2.751394 1.236591 4.150085 15 O 5.361532 6.723174 2.454106 4.331083 1.212605 16 H 3.433224 3.920747 6.427505 4.664824 7.173513 17 H 3.907542 3.417133 7.687628 5.381362 8.746643 18 H 2.157763 3.426162 4.024198 2.719189 4.721270 19 H 3.432306 2.158394 7.192277 4.680967 8.495160 20 H 2.968295 4.296874 2.162685 2.146622 2.600291 21 H 2.771098 4.160056 2.152371 2.180049 2.908657 22 H 4.082680 5.032798 1.094414 2.613535 2.136797 23 H 3.353587 2.059088 6.229785 3.913005 7.649732 24 H 2.616907 2.043468 4.589532 2.518739 6.013018 25 H 5.249519 6.189974 2.052792 3.973373 2.728514 26 H 4.687184 5.817625 2.059044 3.687561 2.639203 27 H 6.957789 8.182171 3.208733 5.656342 1.877023 11 12 13 14 15 11 N 0.000000 12 N 5.513953 0.000000 13 O 7.505798 2.912817 0.000000 14 O 2.639998 3.274239 4.891275 0.000000 15 O 7.218027 3.427132 2.250528 4.876262 0.000000 16 H 5.278335 6.823312 8.498133 5.769567 6.892536 17 H 4.532036 7.977134 9.981180 6.136191 8.721869 18 H 4.589159 4.574631 6.044642 3.949750 4.515143 19 H 2.614962 7.425540 9.546568 4.953640 8.785135 20 H 4.897483 3.389261 3.880235 2.972287 2.567768 21 H 4.894474 2.594460 4.149634 3.209875 3.008634 22 H 4.975290 2.070175 2.584980 2.337915 3.166532 23 H 1.007563 6.435931 8.457917 3.573788 8.221520 24 H 1.013101 4.875932 6.742186 1.870465 6.686261 25 H 6.165986 1.018077 2.647943 3.850563 3.815896 26 H 6.142304 1.020174 3.157857 4.069606 3.320671 27 H 8.368386 3.765098 0.974862 5.766873 2.267570 16 17 18 19 20 16 H 0.000000 17 H 2.501686 0.000000 18 H 2.454937 4.279269 0.000000 19 H 4.306387 2.461876 4.950663 0.000000 20 H 4.909675 6.393495 2.550837 6.317576 0.000000 21 H 4.445976 6.030487 2.070170 6.117481 1.749654 22 H 6.991540 7.985246 4.665630 7.180135 2.628286 23 H 5.833337 4.654985 5.459122 2.368358 5.886757 24 H 5.845556 5.416684 4.732668 3.623651 4.527033 25 H 7.837922 8.931719 5.576841 8.237590 4.176721 26 H 6.693372 8.069819 4.495594 7.800535 3.635027 27 H 8.984430 10.621118 6.546123 10.329695 4.387975 21 22 23 24 25 21 H 0.000000 22 H 3.032896 0.000000 23 H 5.880477 5.904468 0.000000 24 H 4.630337 4.170898 1.761995 0.000000 25 H 3.578875 2.310054 7.044225 5.428289 0.000000 26 H 2.497566 2.924733 7.072884 5.617485 1.634693 27 H 4.731219 3.486980 9.332914 7.630787 3.519996 26 27 26 H 0.000000 27 H 3.834573 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979394 2.018941 0.204452 2 6 0 -4.105340 1.179665 0.176879 3 6 0 -1.722954 1.452687 0.083092 4 6 0 -3.965507 -0.185591 0.019374 5 6 0 1.038517 0.417244 -0.116742 6 6 0 -1.528903 0.061510 -0.075515 7 6 0 -2.688310 -0.782433 -0.120302 8 6 0 2.332008 -0.351122 0.143208 9 6 0 -0.177464 -0.510808 -0.210742 10 6 0 3.549674 0.453451 -0.298137 11 7 0 -2.590795 -2.127069 -0.284453 12 7 0 2.415480 -0.737767 1.562364 13 8 0 4.686205 -0.289642 -0.206109 14 8 0 0.011913 -1.711811 -0.436321 15 8 0 3.570869 1.615052 -0.645475 16 1 0 -3.092174 3.092818 0.317396 17 1 0 -5.101769 1.603338 0.279843 18 1 0 -0.855874 2.104367 0.096840 19 1 0 -4.842938 -0.828672 -0.001526 20 1 0 1.118500 0.975727 -1.058489 21 1 0 0.900567 1.168594 0.666793 22 1 0 2.309930 -1.281757 -0.432268 23 1 0 -3.421163 -2.697044 -0.312749 24 1 0 -1.669502 -2.530679 -0.405657 25 1 0 3.199022 -1.373522 1.697860 26 1 0 2.602897 0.083727 2.137497 27 1 0 5.413859 0.306898 -0.461089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3854562 0.2813398 0.2473105 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.0807337071 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475665510 A.U. after 11 cycles Convg = 0.7460D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001393785 RMS 0.000263458 Step number 24 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 1.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00128 0.00499 0.00637 0.00818 Eigenvalues --- 0.01892 0.01907 0.01972 0.01995 0.02007 Eigenvalues --- 0.02039 0.02066 0.02114 0.02399 0.02726 Eigenvalues --- 0.03282 0.03452 0.03950 0.04040 0.04262 Eigenvalues --- 0.04313 0.04940 0.05318 0.05509 0.06838 Eigenvalues --- 0.09745 0.12942 0.15271 0.15925 0.16001 Eigenvalues --- 0.16003 0.16049 0.16130 0.16163 0.16240 Eigenvalues --- 0.17193 0.17839 0.19354 0.21970 0.22551 Eigenvalues --- 0.22834 0.23981 0.24562 0.25087 0.25594 Eigenvalues --- 0.26977 0.28088 0.30155 0.33964 0.34470 Eigenvalues --- 0.34903 0.35345 0.36793 0.37935 0.39212 Eigenvalues --- 0.40789 0.42503 0.43706 0.43758 0.43856 Eigenvalues --- 0.43965 0.44037 0.44065 0.44158 0.44763 Eigenvalues --- 0.46452 0.58074 0.60713 0.62563 0.64274 Eigenvalues --- 0.65913 0.81991 0.94805 0.98558 1.06133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.56422 -0.98706 1.36904 -0.85228 -0.07202 DIIS coeff's: -0.02190 Cosine: 0.880 > 0.500 Length: 1.203 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02858230 RMS(Int)= 0.00069088 Iteration 2 RMS(Cart)= 0.00086094 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65431 -0.00008 0.00009 -0.00004 0.00004 2.65435 R2 2.61440 0.00028 -0.00024 -0.00003 -0.00027 2.61412 R3 2.05163 -0.00024 0.00027 0.00022 0.00049 2.05212 R4 2.61048 0.00028 -0.00023 -0.00006 -0.00029 2.61019 R5 2.05535 -0.00026 0.00030 0.00023 0.00053 2.05588 R6 2.67126 -0.00031 0.00015 -0.00010 0.00005 2.67131 R7 2.04990 -0.00020 0.00032 0.00022 0.00055 2.05044 R8 2.67712 0.00002 0.00005 -0.00001 0.00004 2.67716 R9 2.05613 -0.00016 0.00021 0.00022 0.00043 2.05657 R10 2.88521 0.00024 -0.00091 -0.00081 -0.00172 2.88349 R11 2.89611 0.00027 -0.00097 -0.00088 -0.00185 2.89426 R12 2.07456 -0.00015 0.00007 -0.00014 -0.00007 2.07449 R13 2.06792 0.00014 0.00033 0.00015 0.00048 2.06839 R14 2.71126 -0.00020 -0.00004 -0.00015 -0.00020 2.71106 R15 2.78516 0.00014 0.00051 0.00107 0.00158 2.78675 R16 2.56648 -0.00016 0.00019 0.00028 0.00046 2.56694 R17 2.88134 0.00139 -0.00127 0.00036 -0.00091 2.88043 R18 2.78404 -0.00081 0.00086 -0.00000 0.00086 2.78490 R19 2.06814 0.00001 0.00073 0.00099 0.00172 2.06986 R20 2.33682 -0.00054 -0.00009 -0.00025 -0.00034 2.33648 R21 2.57194 -0.00014 0.00011 -0.00063 -0.00052 2.57143 R22 2.29149 0.00014 0.00009 0.00014 0.00023 2.29172 R23 1.90402 -0.00014 0.00012 0.00016 0.00029 1.90430 R24 1.91448 0.00008 -0.00011 -0.00000 -0.00011 1.91437 R25 1.92389 -0.00002 -0.00001 -0.00002 -0.00003 1.92386 R26 1.92785 -0.00004 0.00010 0.00011 0.00020 1.92805 R27 1.84222 0.00084 -0.00057 -0.00005 -0.00062 1.84161 A1 2.07341 0.00001 -0.00006 0.00001 -0.00004 2.07337 A2 2.10575 0.00002 -0.00008 0.00000 -0.00008 2.10567 A3 2.10402 -0.00003 0.00014 -0.00002 0.00012 2.10414 A4 2.10788 -0.00014 0.00014 -0.00009 0.00005 2.10793 A5 2.09413 0.00002 -0.00000 0.00003 0.00002 2.09416 A6 2.08117 0.00012 -0.00013 0.00006 -0.00008 2.08110 A7 2.13806 0.00002 -0.00005 0.00004 -0.00001 2.13805 A8 2.07023 -0.00023 0.00070 -0.00003 0.00068 2.07091 A9 2.07480 0.00022 -0.00067 -0.00002 -0.00069 2.07411 A10 2.11633 0.00000 -0.00004 0.00004 0.00001 2.11633 A11 2.09981 -0.00006 0.00021 0.00012 0.00032 2.10013 A12 2.06704 0.00006 -0.00017 -0.00016 -0.00033 2.06672 A13 1.95831 -0.00097 0.00280 0.00006 0.00286 1.96117 A14 1.91809 0.00023 -0.00015 -0.00042 -0.00057 1.91751 A15 1.90756 0.00035 -0.00035 -0.00015 -0.00050 1.90706 A16 1.88941 0.00045 0.00059 0.00071 0.00130 1.89071 A17 1.93872 0.00022 -0.00315 -0.00064 -0.00379 1.93493 A18 1.84847 -0.00024 0.00013 0.00046 0.00059 1.84906 A19 2.06176 0.00007 0.00007 -0.00003 0.00004 2.06180 A20 2.11570 -0.00036 0.00001 0.00038 0.00039 2.11609 A21 2.10564 0.00029 -0.00008 -0.00035 -0.00043 2.10520 A22 2.06877 0.00003 -0.00008 0.00001 -0.00007 2.06870 A23 2.08721 -0.00010 0.00002 -0.00007 -0.00005 2.08716 A24 2.12719 0.00006 0.00006 0.00006 0.00011 2.12730 A25 1.94093 0.00030 -0.00002 -0.00014 -0.00022 1.94071 A26 1.92206 -0.00041 0.00110 0.00020 0.00126 1.92332 A27 1.89793 -0.00005 -0.00063 -0.00142 -0.00206 1.89587 A28 1.95203 0.00008 0.00395 0.00538 0.00932 1.96135 A29 1.88874 -0.00017 -0.00240 -0.00328 -0.00567 1.88308 A30 1.85928 0.00025 -0.00226 -0.00103 -0.00327 1.85601 A31 2.07917 0.00057 -0.00254 0.00001 -0.00253 2.07664 A32 2.06896 -0.00035 0.00227 0.00011 0.00238 2.07134 A33 2.13448 -0.00021 0.00026 -0.00008 0.00018 2.13466 A34 1.93822 -0.00015 0.00001 -0.00044 -0.00046 1.93775 A35 2.21724 -0.00046 0.00177 0.00119 0.00293 2.22017 A36 2.12680 0.00062 -0.00151 -0.00049 -0.00204 2.12476 A37 2.09937 -0.00010 0.00017 -0.00014 0.00003 2.09939 A38 2.06484 -0.00001 0.00045 0.00047 0.00092 2.06576 A39 2.11849 0.00011 -0.00060 -0.00044 -0.00104 2.11745 A40 1.91314 0.00045 -0.00185 -0.00095 -0.00280 1.91034 A41 1.91998 -0.00032 0.00025 -0.00029 -0.00003 1.91995 A42 1.86130 -0.00003 -0.00129 -0.00129 -0.00258 1.85871 A43 1.84577 0.00082 -0.00170 -0.00034 -0.00204 1.84373 D1 -0.01019 0.00002 -0.00081 0.00024 -0.00057 -0.01076 D2 3.13179 0.00007 -0.00125 -0.00038 -0.00163 3.13016 D3 3.12979 0.00007 -0.00166 0.00008 -0.00158 3.12821 D4 -0.01141 0.00012 -0.00210 -0.00054 -0.00264 -0.01405 D5 0.00658 -0.00004 0.00095 0.00007 0.00102 0.00760 D6 3.13322 0.00005 -0.00054 -0.00006 -0.00060 3.13261 D7 -3.13341 -0.00009 0.00180 0.00024 0.00203 -3.13138 D8 -0.00677 -0.00000 0.00031 0.00011 0.00041 -0.00636 D9 -0.00109 0.00001 -0.00024 -0.00037 -0.00060 -0.00169 D10 -3.14095 0.00008 -0.00090 -0.00064 -0.00155 3.14069 D11 3.14011 -0.00004 0.00020 0.00025 0.00045 3.14056 D12 0.00026 0.00004 -0.00047 -0.00002 -0.00049 -0.00023 D13 0.00799 0.00003 -0.00004 -0.00026 -0.00030 0.00769 D14 3.13479 0.00003 -0.00012 -0.00028 -0.00040 3.13439 D15 -3.11861 -0.00005 0.00145 -0.00013 0.00131 -3.11730 D16 0.00819 -0.00005 0.00137 -0.00015 0.00122 0.00941 D17 0.01573 -0.00002 0.00114 0.00017 0.00131 0.01704 D18 -3.13204 0.00003 0.00062 -0.00028 0.00034 -3.13170 D19 -3.12757 -0.00009 0.00180 0.00044 0.00223 -3.12533 D20 0.00784 -0.00004 0.00127 -0.00001 0.00126 0.00911 D21 2.75279 -0.00002 -0.00891 -0.01153 -0.02044 2.73235 D22 -1.35645 0.00000 -0.00308 -0.00456 -0.00764 -1.36409 D23 0.67476 0.00004 -0.00554 -0.00652 -0.01206 0.66270 D24 0.64965 -0.00010 -0.01140 -0.01218 -0.02358 0.62607 D25 2.82359 -0.00009 -0.00557 -0.00521 -0.01079 2.81281 D26 -1.42838 -0.00004 -0.00803 -0.00717 -0.01520 -1.44358 D27 -1.37185 -0.00015 -0.01127 -0.01242 -0.02368 -1.39553 D28 0.80210 -0.00013 -0.00543 -0.00545 -0.01089 0.79121 D29 2.83330 -0.00009 -0.00790 -0.00740 -0.01530 2.81801 D30 2.84182 -0.00005 0.02543 0.00146 0.02688 2.86870 D31 -0.33536 -0.00007 0.02520 0.00264 0.02783 -0.30753 D32 -1.32170 -0.00007 0.02742 0.00145 0.02887 -1.29283 D33 1.78430 -0.00009 0.02719 0.00263 0.02982 1.81412 D34 0.70080 0.00004 0.02617 0.00208 0.02825 0.72905 D35 -2.47639 0.00001 0.02594 0.00326 0.02920 -2.44719 D36 -0.01880 0.00000 -0.00099 0.00014 -0.00085 -0.01965 D37 3.12912 -0.00005 -0.00046 0.00060 0.00014 3.12927 D38 3.13750 0.00000 -0.00091 0.00015 -0.00076 3.13673 D39 0.00223 -0.00005 -0.00038 0.00061 0.00023 0.00246 D40 0.04617 0.00000 0.00230 0.00329 0.00559 0.05177 D41 -3.05843 0.00003 0.00250 0.00206 0.00456 -3.05386 D42 -3.11058 0.00001 0.00222 0.00328 0.00550 -3.10508 D43 0.06800 0.00003 0.00242 0.00205 0.00447 0.07247 D44 0.00674 -0.00007 0.00145 0.00404 0.00549 0.01223 D45 3.11532 -0.00013 0.00209 0.00008 0.00217 3.11749 D46 -3.14124 -0.00001 0.00091 0.00358 0.00449 -3.13676 D47 -0.03267 -0.00007 0.00154 -0.00038 0.00117 -0.03150 D48 -3.02165 -0.00012 -0.03550 -0.04274 -0.07822 -3.09988 D49 0.16600 -0.00027 -0.04099 -0.04923 -0.09023 0.07577 D50 1.10458 0.00014 -0.03976 -0.04683 -0.08660 1.01798 D51 -1.99095 -0.00001 -0.04526 -0.05333 -0.09861 -2.08956 D52 -0.93813 -0.00011 -0.03781 -0.04663 -0.08442 -1.02255 D53 2.24952 -0.00026 -0.04331 -0.05312 -0.09643 2.15309 D54 2.98368 -0.00004 -0.00437 0.00317 -0.00122 2.98246 D55 -1.25818 -0.00001 -0.00688 0.00088 -0.00602 -1.26419 D56 -1.13197 0.00010 -0.00082 0.00698 0.00618 -1.12579 D57 0.90937 0.00013 -0.00334 0.00469 0.00138 0.91075 D58 0.92842 0.00009 -0.00291 0.00534 0.00242 0.93084 D59 2.96976 0.00013 -0.00543 0.00305 -0.00238 2.96738 D60 -3.09372 -0.00009 -0.00687 -0.00856 -0.01541 -3.10912 D61 0.00459 0.00001 -0.00157 -0.00241 -0.00401 0.00058 Item Value Threshold Converged? Maximum Force 0.001394 0.002500 YES RMS Force 0.000263 0.001667 YES Maximum Displacement 0.166205 0.010000 NO RMS Displacement 0.028675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404622 0.000000 3 C 1.383335 2.399678 0.000000 4 C 2.422038 1.381254 2.777850 0.000000 5 C 4.334794 5.205799 2.953641 5.039753 0.000000 6 C 2.452206 2.819752 1.413598 2.450816 2.590213 7 C 2.835059 2.438355 2.443124 1.416693 3.913181 8 C 5.820839 6.621684 4.442193 6.305489 1.525875 9 C 3.798598 4.294399 2.517020 3.809439 1.531578 10 C 6.726382 7.697904 5.373832 7.543554 2.516623 11 N 4.192966 3.666297 3.701986 2.398418 4.434272 12 N 6.241445 6.967949 4.939153 6.613868 2.460269 13 O 8.010242 8.921614 6.643546 8.662429 3.717898 14 O 4.825123 5.068822 3.646688 4.285022 2.385786 15 O 6.605471 7.715682 5.334288 7.755891 2.847513 16 H 1.085933 2.169614 2.149504 3.405910 4.938479 17 H 2.164265 1.087925 3.388017 2.135275 6.264049 18 H 2.128487 3.379846 1.085048 3.862784 2.542902 19 H 3.409682 2.147173 3.866125 1.088288 6.010910 20 H 4.384388 5.349109 3.071143 5.310522 1.097773 21 H 4.010958 5.036243 2.715417 5.093056 1.094547 22 H 6.262249 6.894152 4.894913 6.383468 2.143735 23 H 4.765028 3.967090 4.501520 2.591446 5.441916 24 H 4.774475 4.477089 4.014734 3.309829 4.013655 25 H 7.236584 7.917155 5.927203 7.480062 3.340751 26 H 6.261565 7.116546 5.020348 6.940905 2.767977 27 H 8.579015 9.572137 7.237768 9.402620 4.388363 6 7 8 9 10 6 C 0.000000 7 C 1.434633 0.000000 8 C 3.892530 5.049578 0.000000 9 C 1.474683 2.527443 2.540204 0.000000 10 C 5.093327 6.356758 1.524257 3.846213 0.000000 11 N 2.441741 1.358368 5.254161 2.905562 6.656870 12 N 4.366147 5.394129 1.473706 3.156944 2.491084 13 O 6.231714 7.402331 2.379760 4.878372 1.360741 14 O 2.377473 2.873639 2.751413 1.236412 4.146256 15 O 5.343323 6.700632 2.455526 4.312166 1.212727 16 H 3.433414 3.920932 6.432064 4.666005 7.166858 17 H 3.907640 3.417266 7.692886 5.382301 8.740685 18 H 2.157593 3.426098 4.026255 2.719604 4.713860 19 H 3.432259 2.158394 7.196905 4.681333 8.490079 20 H 2.954222 4.288068 2.161437 2.146702 2.590382 21 H 2.773146 4.157770 2.151393 2.176652 2.918825 22 H 4.079123 5.030203 1.095324 2.609563 2.132832 23 H 3.353881 2.059449 6.233820 3.913214 7.646124 24 H 2.618036 2.044182 4.592394 2.519485 6.010537 25 H 5.268822 6.209766 2.051252 3.978797 2.733128 26 H 4.715329 5.843882 2.059504 3.699254 2.650135 27 H 6.955327 8.183797 3.206905 5.658380 1.875165 11 12 13 14 15 11 N 0.000000 12 N 5.525329 0.000000 13 O 7.524862 2.876713 0.000000 14 O 2.640456 3.270302 4.912611 0.000000 15 O 7.192118 3.469841 2.249119 4.850794 0.000000 16 H 5.278756 6.859186 8.487019 5.770292 6.884809 17 H 4.532288 8.010484 9.980116 6.136902 8.706086 18 H 4.589235 4.602507 6.032851 3.949718 4.508498 19 H 2.614839 7.449557 9.556814 4.954037 8.762290 20 H 4.898566 3.388067 3.893054 2.984786 2.524807 21 H 4.887149 2.590646 4.135232 3.201831 3.052335 22 H 4.974340 2.068788 2.614842 2.335668 3.139447 23 H 1.007715 6.448924 8.478973 3.574238 8.194121 24 H 1.013041 4.879435 6.765847 1.871631 6.660354 25 H 6.177940 1.018061 2.606085 3.845243 3.851979 26 H 6.157597 1.020282 3.098467 4.068400 3.392357 27 H 8.377160 3.747617 0.974536 5.777863 2.263306 16 17 18 19 20 16 H 0.000000 17 H 2.501944 0.000000 18 H 2.455815 4.280032 0.000000 19 H 4.306835 2.462203 4.951069 0.000000 20 H 4.876810 6.370062 2.514249 6.306093 0.000000 21 H 4.462457 6.037629 2.092369 6.116013 1.750212 22 H 6.986381 7.981446 4.659266 7.177740 2.632144 23 H 5.833773 4.655225 5.459343 2.368239 5.887548 24 H 5.846725 5.417354 4.733548 3.623578 4.535872 25 H 7.872736 8.965797 5.601317 8.262871 4.173900 26 H 6.743467 8.114838 4.535968 7.832271 3.633331 27 H 8.966986 10.611799 6.529463 10.330301 4.389068 21 22 23 24 25 21 H 0.000000 22 H 3.030197 0.000000 23 H 5.873361 5.904006 0.000000 24 H 4.621428 4.171201 1.761558 0.000000 25 H 3.575319 2.306443 7.058384 5.431831 0.000000 26 H 2.499355 2.923976 7.089989 5.623523 1.633193 27 H 4.724462 3.502070 9.343139 7.643906 3.500460 26 27 26 H 0.000000 27 H 3.801999 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979995 2.017227 0.228134 2 6 0 -4.106305 1.179096 0.184232 3 6 0 -1.723371 1.451536 0.107693 4 6 0 -3.966525 -0.184128 0.011185 5 6 0 1.036481 0.416335 -0.080900 6 6 0 -1.529379 0.062254 -0.067000 7 6 0 -2.688991 -0.780121 -0.129246 8 6 0 2.335392 -0.353609 0.138904 9 6 0 -0.177032 -0.510267 -0.201420 10 6 0 3.542448 0.463173 -0.307463 11 7 0 -2.591540 -2.122964 -0.309348 12 7 0 2.439074 -0.785982 1.543936 13 8 0 4.694011 -0.246360 -0.158870 14 8 0 0.012470 -1.707468 -0.445369 15 8 0 3.545100 1.605983 -0.713276 16 1 0 -3.092917 3.090161 0.351873 17 1 0 -5.103248 1.602148 0.287728 18 1 0 -0.855308 2.102024 0.133427 19 1 0 -4.844158 -0.826855 -0.020913 20 1 0 1.107571 1.013331 -0.999402 21 1 0 0.899612 1.133880 0.734225 22 1 0 2.306331 -1.267903 -0.463555 23 1 0 -3.422439 -2.691418 -0.353591 24 1 0 -1.670207 -2.526817 -0.428927 25 1 0 3.226968 -1.422656 1.645511 26 1 0 2.636021 0.016492 2.142452 27 1 0 5.410047 0.354028 -0.435542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3837593 0.2812113 0.2473439 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.0659696123 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475705620 A.U. after 12 cycles Convg = 0.7502D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002030094 RMS 0.000381393 Step number 25 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00132 0.00532 0.00639 0.00845 Eigenvalues --- 0.01892 0.01906 0.01973 0.01994 0.02007 Eigenvalues --- 0.02039 0.02066 0.02095 0.02407 0.02742 Eigenvalues --- 0.03244 0.03545 0.03950 0.04079 0.04327 Eigenvalues --- 0.04350 0.04951 0.05380 0.05529 0.06870 Eigenvalues --- 0.09771 0.12938 0.15239 0.15916 0.16001 Eigenvalues --- 0.16002 0.16053 0.16116 0.16167 0.16361 Eigenvalues --- 0.17206 0.17851 0.19096 0.21960 0.22546 Eigenvalues --- 0.22784 0.23767 0.24562 0.25034 0.25570 Eigenvalues --- 0.27224 0.28125 0.30133 0.33963 0.34478 Eigenvalues --- 0.34857 0.35528 0.36879 0.37611 0.39204 Eigenvalues --- 0.40417 0.42435 0.43706 0.43798 0.43859 Eigenvalues --- 0.43967 0.44033 0.44066 0.44171 0.44773 Eigenvalues --- 0.46430 0.57955 0.60694 0.62471 0.63892 Eigenvalues --- 0.67666 0.81135 0.95555 0.97937 1.10282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.007 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.85866 0.14134 Cosine: 0.995 > 0.500 Length: 0.915 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01508240 RMS(Int)= 0.00026709 Iteration 2 RMS(Cart)= 0.00030750 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65435 -0.00008 -0.00001 -0.00006 -0.00007 2.65428 R2 2.61412 0.00039 0.00004 0.00007 0.00011 2.61423 R3 2.05212 -0.00042 -0.00007 0.00021 0.00014 2.05226 R4 2.61019 0.00041 0.00004 0.00003 0.00007 2.61027 R5 2.05588 -0.00045 -0.00007 0.00022 0.00014 2.05602 R6 2.67131 -0.00042 -0.00001 -0.00034 -0.00035 2.67096 R7 2.05044 -0.00032 -0.00008 0.00030 0.00023 2.05067 R8 2.67716 0.00003 -0.00001 -0.00002 -0.00003 2.67713 R9 2.05657 -0.00031 -0.00006 0.00024 0.00018 2.05675 R10 2.88349 0.00068 0.00024 -0.00077 -0.00053 2.88296 R11 2.89426 0.00051 0.00026 -0.00082 -0.00056 2.89370 R12 2.07449 -0.00025 0.00001 -0.00016 -0.00015 2.07434 R13 2.06839 0.00025 -0.00007 0.00033 0.00026 2.06866 R14 2.71106 -0.00020 0.00003 -0.00039 -0.00036 2.71070 R15 2.78675 -0.00026 -0.00022 0.00156 0.00133 2.78808 R16 2.56694 -0.00034 -0.00007 0.00036 0.00030 2.56724 R17 2.88043 0.00203 0.00013 0.00118 0.00131 2.88173 R18 2.78490 -0.00134 -0.00012 -0.00040 -0.00052 2.78438 R19 2.06986 -0.00007 -0.00024 0.00122 0.00098 2.07084 R20 2.33648 -0.00055 0.00005 -0.00053 -0.00048 2.33600 R21 2.57143 0.00023 0.00007 -0.00095 -0.00088 2.57055 R22 2.29172 -0.00012 -0.00003 0.00024 0.00021 2.29193 R23 1.90430 -0.00027 -0.00004 0.00017 0.00013 1.90443 R24 1.91437 0.00006 0.00002 -0.00003 -0.00001 1.91436 R25 1.92386 -0.00003 0.00000 -0.00005 -0.00004 1.92381 R26 1.92805 -0.00012 -0.00003 0.00010 0.00007 1.92812 R27 1.84161 0.00110 0.00009 0.00011 0.00019 1.84180 A1 2.07337 -0.00000 0.00001 -0.00000 0.00000 2.07337 A2 2.10567 0.00003 0.00001 0.00005 0.00006 2.10573 A3 2.10414 -0.00003 -0.00002 -0.00004 -0.00006 2.10408 A4 2.10793 -0.00015 -0.00001 -0.00013 -0.00013 2.10780 A5 2.09416 0.00001 -0.00000 0.00002 0.00002 2.09417 A6 2.08110 0.00014 0.00001 0.00011 0.00012 2.08122 A7 2.13805 0.00000 0.00000 -0.00004 -0.00004 2.13801 A8 2.07091 -0.00026 -0.00010 -0.00007 -0.00017 2.07074 A9 2.07411 0.00026 0.00010 0.00010 0.00020 2.07431 A10 2.11633 -0.00000 -0.00000 0.00004 0.00004 2.11638 A11 2.10013 -0.00010 -0.00005 0.00010 0.00005 2.10019 A12 2.06672 0.00010 0.00005 -0.00014 -0.00010 2.06662 A13 1.96117 -0.00128 -0.00040 0.00049 0.00008 1.96125 A14 1.91751 0.00031 0.00008 -0.00004 0.00004 1.91755 A15 1.90706 0.00050 0.00007 -0.00041 -0.00034 1.90672 A16 1.89071 0.00059 -0.00018 0.00220 0.00202 1.89273 A17 1.93493 0.00026 0.00054 -0.00264 -0.00210 1.93282 A18 1.84906 -0.00031 -0.00008 0.00043 0.00034 1.84940 A19 2.06180 0.00015 -0.00001 0.00017 0.00016 2.06196 A20 2.11609 -0.00079 -0.00006 -0.00014 -0.00019 2.11590 A21 2.10520 0.00064 0.00006 -0.00003 0.00003 2.10523 A22 2.06870 -0.00000 0.00001 -0.00006 -0.00005 2.06864 A23 2.08716 -0.00015 0.00001 -0.00009 -0.00009 2.08707 A24 2.12730 0.00015 -0.00002 0.00016 0.00014 2.12745 A25 1.94071 0.00036 0.00003 0.00023 0.00026 1.94097 A26 1.92332 -0.00048 -0.00018 -0.00031 -0.00050 1.92283 A27 1.89587 -0.00011 0.00029 -0.00213 -0.00184 1.89403 A28 1.96135 0.00010 -0.00132 0.00740 0.00608 1.96743 A29 1.88308 -0.00022 0.00080 -0.00450 -0.00370 1.87937 A30 1.85601 0.00036 0.00046 -0.00116 -0.00070 1.85531 A31 2.07664 0.00058 0.00036 -0.00081 -0.00045 2.07619 A32 2.07134 -0.00050 -0.00034 0.00133 0.00100 2.07233 A33 2.13466 -0.00008 -0.00003 -0.00054 -0.00056 2.13410 A34 1.93775 0.00004 0.00007 -0.00031 -0.00025 1.93750 A35 2.22017 -0.00082 -0.00041 0.00109 0.00067 2.22084 A36 2.12476 0.00079 0.00029 -0.00046 -0.00019 2.12457 A37 2.09939 -0.00011 -0.00000 -0.00027 -0.00027 2.09912 A38 2.06576 -0.00009 -0.00013 0.00076 0.00063 2.06639 A39 2.11745 0.00019 0.00015 -0.00060 -0.00046 2.11699 A40 1.91034 0.00068 0.00040 -0.00062 -0.00023 1.91011 A41 1.91995 -0.00052 0.00000 -0.00100 -0.00099 1.91896 A42 1.85871 -0.00005 0.00037 -0.00178 -0.00141 1.85730 A43 1.84373 0.00111 0.00029 0.00027 0.00056 1.84429 D1 -0.01076 0.00003 0.00008 -0.00051 -0.00043 -0.01119 D2 3.13016 0.00010 0.00023 -0.00033 -0.00010 3.13006 D3 3.12821 0.00010 0.00022 -0.00019 0.00003 3.12824 D4 -0.01405 0.00017 0.00037 -0.00001 0.00037 -0.01369 D5 0.00760 -0.00005 -0.00014 0.00074 0.00060 0.00819 D6 3.13261 0.00010 0.00009 -0.00000 0.00009 3.13270 D7 -3.13138 -0.00013 -0.00029 0.00042 0.00013 -3.13125 D8 -0.00636 0.00002 -0.00006 -0.00032 -0.00038 -0.00674 D9 -0.00169 0.00002 0.00009 -0.00052 -0.00043 -0.00213 D10 3.14069 0.00012 0.00022 0.00046 0.00068 3.14137 D11 3.14056 -0.00005 -0.00006 -0.00070 -0.00076 3.13980 D12 -0.00023 0.00005 0.00007 0.00028 0.00035 0.00011 D13 0.00769 0.00005 0.00004 0.00006 0.00010 0.00779 D14 3.13439 0.00010 0.00006 -0.00022 -0.00016 3.13423 D15 -3.11730 -0.00010 -0.00019 0.00080 0.00062 -3.11668 D16 0.00941 -0.00005 -0.00017 0.00053 0.00036 0.00976 D17 0.01704 -0.00003 -0.00019 0.00131 0.00112 0.01816 D18 -3.13170 0.00006 -0.00005 0.00089 0.00085 -3.13086 D19 -3.12533 -0.00013 -0.00032 0.00035 0.00003 -3.12530 D20 0.00911 -0.00005 -0.00018 -0.00006 -0.00024 0.00887 D21 2.73235 -0.00006 0.00289 -0.01701 -0.01412 2.71823 D22 -1.36409 -0.00003 0.00108 -0.00750 -0.00642 -1.37052 D23 0.66270 0.00007 0.00170 -0.01030 -0.00859 0.65411 D24 0.62607 -0.00017 0.00333 -0.02010 -0.01677 0.60930 D25 2.81281 -0.00013 0.00152 -0.01059 -0.00907 2.80374 D26 -1.44358 -0.00003 0.00215 -0.01339 -0.01124 -1.45482 D27 -1.39553 -0.00026 0.00335 -0.02036 -0.01701 -1.41254 D28 0.79121 -0.00022 0.00154 -0.01085 -0.00931 0.78190 D29 2.81801 -0.00013 0.00216 -0.01364 -0.01148 2.80653 D30 2.86870 -0.00013 -0.00380 0.01377 0.00997 2.87867 D31 -0.30753 -0.00012 -0.00393 0.01332 0.00939 -0.29815 D32 -1.29283 -0.00017 -0.00408 0.01554 0.01146 -1.28137 D33 1.81412 -0.00015 -0.00422 0.01509 0.01088 1.82500 D34 0.72905 -0.00005 -0.00399 0.01588 0.01189 0.74094 D35 -2.44719 -0.00004 -0.00413 0.01543 0.01131 -2.43588 D36 -0.01965 -0.00000 0.00012 -0.00107 -0.00095 -0.02059 D37 3.12927 -0.00009 -0.00002 -0.00064 -0.00066 3.12860 D38 3.13673 -0.00004 0.00011 -0.00079 -0.00068 3.13605 D39 0.00246 -0.00013 -0.00003 -0.00037 -0.00040 0.00207 D40 0.05177 -0.00012 -0.00079 0.00787 0.00708 0.05885 D41 -3.05386 -0.00013 -0.00065 0.00830 0.00765 -3.04621 D42 -3.10508 -0.00007 -0.00078 0.00759 0.00681 -3.09827 D43 0.07247 -0.00008 -0.00063 0.00802 0.00738 0.07986 D44 0.01223 -0.00013 -0.00078 0.00251 0.00174 0.01397 D45 3.11749 -0.00027 -0.00031 -0.00089 -0.00120 3.11629 D46 -3.13676 -0.00005 -0.00063 0.00209 0.00145 -3.13530 D47 -0.03150 -0.00019 -0.00016 -0.00132 -0.00148 -0.03298 D48 -3.09988 -0.00006 0.01106 -0.05677 -0.04571 3.13760 D49 0.07577 -0.00031 0.01275 -0.06757 -0.05482 0.02095 D50 1.01798 0.00022 0.01224 -0.06205 -0.04982 0.96817 D51 -2.08956 -0.00002 0.01394 -0.07286 -0.05892 -2.14848 D52 -1.02255 -0.00013 0.01193 -0.06204 -0.05010 -1.07265 D53 2.15309 -0.00037 0.01363 -0.07284 -0.05921 2.09388 D54 2.98246 -0.00007 0.00017 0.00392 0.00409 2.98654 D55 -1.26419 -0.00003 0.00085 0.00082 0.00167 -1.26253 D56 -1.12579 0.00011 -0.00087 0.00939 0.00852 -1.11727 D57 0.91075 0.00014 -0.00019 0.00629 0.00610 0.91684 D58 0.93084 0.00011 -0.00034 0.00727 0.00693 0.93777 D59 2.96738 0.00015 0.00034 0.00417 0.00451 2.97189 D60 -3.10912 -0.00017 0.00218 -0.01275 -0.01057 -3.11970 D61 0.00058 0.00003 0.00057 -0.00260 -0.00203 -0.00145 Item Value Threshold Converged? Maximum Force 0.002030 0.002500 YES RMS Force 0.000381 0.001667 YES Maximum Displacement 0.093836 0.010000 NO RMS Displacement 0.015098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404586 0.000000 3 C 1.383392 2.399699 0.000000 4 C 2.421948 1.381293 2.777709 0.000000 5 C 4.334646 5.205608 2.953491 5.039427 0.000000 6 C 2.452066 2.819655 1.413411 2.450600 2.590217 7 C 2.834960 2.438405 2.442920 1.416678 3.912917 8 C 5.823226 6.623554 4.444378 6.306467 1.525596 9 C 3.799068 4.295007 2.517343 3.809938 1.531282 10 C 6.726741 7.697533 5.373946 7.542112 2.517184 11 N 4.193020 3.666445 3.701957 2.398479 4.434202 12 N 6.254321 6.979016 4.950897 6.621749 2.459387 13 O 8.008096 8.921831 6.642027 8.665515 3.718126 14 O 4.824825 5.068802 3.646260 4.285093 2.386007 15 O 6.606605 7.712687 5.334319 7.747907 2.847881 16 H 1.086008 2.169679 2.149581 3.405946 4.938323 17 H 2.164305 1.088001 3.388122 2.135446 6.263901 18 H 2.128532 3.379904 1.085169 3.862762 2.543000 19 H 3.409726 2.147323 3.866083 1.088385 6.010589 20 H 4.373532 5.342200 3.059987 5.307788 1.097693 21 H 4.018113 5.039751 2.723260 5.093025 1.094687 22 H 6.258244 6.889726 4.891005 6.378614 2.142513 23 H 4.764852 3.966960 4.501356 2.591275 5.441904 24 H 4.775047 4.477590 4.015339 3.310114 4.014468 25 H 7.249470 7.929085 5.938545 7.489428 3.340135 26 H 6.276726 7.129248 5.033877 6.949539 2.765540 27 H 8.576840 9.571281 7.236054 9.403360 4.388901 6 7 8 9 10 6 C 0.000000 7 C 1.434443 0.000000 8 C 3.893814 5.050074 0.000000 9 C 1.475389 2.527915 2.539797 0.000000 10 C 5.092210 6.354727 1.524948 3.843587 0.000000 11 N 2.441806 1.358526 5.253802 2.906034 6.653947 12 N 4.373953 5.399915 1.473432 3.159850 2.496494 13 O 6.234474 7.407105 2.379769 4.882696 1.360275 14 O 2.377526 2.873788 2.750556 1.236159 4.141929 15 O 5.336335 6.689952 2.456657 4.301172 1.212836 16 H 3.433310 3.920907 6.434823 4.666412 7.167873 17 H 3.907620 3.417421 7.694968 5.382987 8.740576 18 H 2.157650 3.426051 4.029065 2.719878 4.714897 19 H 3.432095 2.158399 7.197608 4.681823 8.488306 20 H 2.950705 4.287801 2.161162 2.147884 2.585325 21 H 2.774636 4.156161 2.151002 2.174980 2.927564 22 H 4.074824 5.025278 1.095843 2.604585 2.131051 23 H 3.353854 2.059491 6.233582 3.913749 7.643148 24 H 2.618844 2.044693 4.592111 2.520559 6.007624 25 H 5.277202 6.217111 2.050835 3.982479 2.735583 26 H 4.723447 5.849821 2.058606 3.701568 2.658601 27 H 6.956084 8.185488 3.207553 5.659760 1.875218 11 12 13 14 15 11 N 0.000000 12 N 5.527135 0.000000 13 O 7.533121 2.858177 0.000000 14 O 2.640982 3.271030 4.922596 0.000000 15 O 7.176870 3.494409 2.248684 4.831873 0.000000 16 H 5.278881 6.873609 8.482558 5.769900 6.890022 17 H 4.532521 8.022311 9.979813 6.136973 8.704153 18 H 4.589368 4.615744 6.028830 3.949263 4.513698 19 H 2.614755 7.456355 9.561136 4.954186 8.752511 20 H 4.902941 3.386006 3.898847 2.990335 2.501758 21 H 4.882653 2.585743 4.126955 3.198248 3.083680 22 H 4.969423 2.068407 2.633803 2.330227 3.121990 23 H 1.007781 6.450848 8.488093 3.574913 8.177934 24 H 1.013035 4.879374 6.776528 1.872864 6.643308 25 H 6.182028 1.018038 2.584573 3.847797 3.870566 26 H 6.159034 1.020319 3.068737 4.068596 3.434938 27 H 8.380827 3.740639 0.974639 5.781829 2.263273 16 17 18 19 20 16 H 0.000000 17 H 2.502052 0.000000 18 H 2.455750 4.280137 0.000000 19 H 4.307027 2.462494 4.951144 0.000000 20 H 4.863314 6.362699 2.497495 6.304991 0.000000 21 H 4.471915 6.041474 2.106745 6.114705 1.750488 22 H 6.982692 7.977099 4.656195 7.172762 2.635333 23 H 5.833673 4.655151 5.459361 2.367843 5.892172 24 H 5.847358 5.417865 4.734361 3.623528 4.543218 25 H 7.886850 8.978637 5.613236 8.271587 4.172333 26 H 6.760930 8.128578 4.551763 7.839676 3.627251 27 H 8.963402 10.610631 6.526378 10.331732 4.390286 21 22 23 24 25 21 H 0.000000 22 H 3.028085 0.000000 23 H 5.868662 5.899265 0.000000 24 H 4.616726 4.166850 1.761384 0.000000 25 H 3.570704 2.308034 7.062837 5.434090 0.000000 26 H 2.493534 2.923675 7.091600 5.622959 1.632341 27 H 4.723928 3.512253 9.347310 7.649093 3.490865 26 27 26 H 0.000000 27 H 3.789893 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982204 2.015445 0.239436 2 6 0 -4.107799 1.176724 0.189970 3 6 0 -1.724944 1.451261 0.117909 4 6 0 -3.966608 -0.185492 0.009963 5 6 0 1.036015 0.418057 -0.062915 6 6 0 -1.529785 0.063251 -0.063954 7 6 0 -2.688457 -0.779590 -0.132710 8 6 0 2.336284 -0.353861 0.139291 9 6 0 -0.176102 -0.507642 -0.199583 10 6 0 3.540427 0.466027 -0.311585 11 7 0 -2.589826 -2.121427 -0.320693 12 7 0 2.446649 -0.805815 1.537346 13 8 0 4.697773 -0.223934 -0.124890 14 8 0 0.013976 -1.701560 -0.457493 15 8 0 3.535043 1.593707 -0.757994 16 1 0 -3.096018 3.087712 0.368676 17 1 0 -5.105266 1.598532 0.294298 18 1 0 -0.857416 2.102472 0.148060 19 1 0 -4.843706 -0.828849 -0.027079 20 1 0 1.105472 1.035249 -0.968000 21 1 0 0.898308 1.116999 0.768262 22 1 0 2.302013 -1.260505 -0.475275 23 1 0 -3.420523 -2.689823 -0.370597 24 1 0 -1.668421 -2.524326 -0.442858 25 1 0 3.237732 -1.440299 1.626896 26 1 0 2.644339 -0.010837 2.145605 27 1 0 5.410426 0.373579 -0.416480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3834633 0.2810338 0.2474343 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.0473854892 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475754840 A.U. after 12 cycles Convg = 0.3126D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001956502 RMS 0.000387844 Step number 26 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00130 0.00446 0.00710 0.00973 Eigenvalues --- 0.01892 0.01908 0.01967 0.01990 0.02006 Eigenvalues --- 0.02026 0.02049 0.02067 0.02376 0.02757 Eigenvalues --- 0.03258 0.03787 0.03950 0.04163 0.04329 Eigenvalues --- 0.04790 0.04907 0.05504 0.06330 0.06667 Eigenvalues --- 0.09860 0.13053 0.15226 0.15667 0.15995 Eigenvalues --- 0.16006 0.16016 0.16067 0.16166 0.16356 Eigenvalues --- 0.16758 0.17825 0.18664 0.21901 0.22252 Eigenvalues --- 0.22585 0.22906 0.24549 0.24616 0.25611 Eigenvalues --- 0.26816 0.28318 0.30277 0.31792 0.34280 Eigenvalues --- 0.34489 0.35239 0.36733 0.37630 0.38774 Eigenvalues --- 0.40305 0.42399 0.43703 0.43828 0.43894 Eigenvalues --- 0.43971 0.44032 0.44066 0.44220 0.44732 Eigenvalues --- 0.45649 0.58096 0.60713 0.61891 0.63171 Eigenvalues --- 0.72598 0.77885 0.90951 0.98184 1.35637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 5.54858 -4.54858 Cosine: 0.871 > 0.500 Length: 2.233 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06151435 RMS(Int)= 0.03521277 Iteration 2 RMS(Cart)= 0.04540999 RMS(Int)= 0.00289079 Iteration 3 RMS(Cart)= 0.00321383 RMS(Int)= 0.00012707 Iteration 4 RMS(Cart)= 0.00001578 RMS(Int)= 0.00012655 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65428 -0.00006 -0.00031 -0.00032 -0.00063 2.65366 R2 2.61423 0.00038 0.00049 0.00066 0.00115 2.61539 R3 2.05226 -0.00047 0.00064 -0.00011 0.00054 2.05279 R4 2.61027 0.00042 0.00034 0.00056 0.00090 2.61117 R5 2.05602 -0.00050 0.00066 -0.00014 0.00052 2.05654 R6 2.67096 -0.00039 -0.00160 -0.00115 -0.00276 2.66820 R7 2.05067 -0.00035 0.00104 0.00004 0.00107 2.05175 R8 2.67713 0.00003 -0.00013 -0.00012 -0.00025 2.67689 R9 2.05675 -0.00037 0.00084 0.00009 0.00093 2.05768 R10 2.88296 0.00090 -0.00240 0.00012 -0.00228 2.88067 R11 2.89370 0.00057 -0.00254 -0.00012 -0.00266 2.89104 R12 2.07434 -0.00029 -0.00068 -0.00047 -0.00115 2.07319 R13 2.06866 0.00032 0.00120 0.00037 0.00157 2.07023 R14 2.71070 -0.00015 -0.00163 -0.00087 -0.00250 2.70820 R15 2.78808 -0.00063 0.00607 0.00260 0.00867 2.79676 R16 2.56724 -0.00043 0.00136 0.00042 0.00178 2.56902 R17 2.88173 0.00196 0.00594 0.00568 0.01161 2.89335 R18 2.78438 -0.00144 -0.00236 -0.00349 -0.00585 2.77853 R19 2.07084 -0.00013 0.00446 0.00198 0.00644 2.07728 R20 2.33600 -0.00035 -0.00217 -0.00112 -0.00329 2.33271 R21 2.57055 0.00047 -0.00400 -0.00244 -0.00643 2.56411 R22 2.29193 -0.00037 0.00094 0.00036 0.00130 2.29323 R23 1.90443 -0.00034 0.00057 0.00006 0.00064 1.90507 R24 1.91436 -0.00000 -0.00005 0.00004 -0.00001 1.91434 R25 1.92381 -0.00002 -0.00020 -0.00009 -0.00029 1.92352 R26 1.92812 -0.00015 0.00032 0.00007 0.00039 1.92851 R27 1.84180 0.00098 0.00089 0.00119 0.00208 1.84388 A1 2.07337 -0.00002 0.00002 0.00009 0.00010 2.07348 A2 2.10573 0.00004 0.00026 0.00025 0.00051 2.10624 A3 2.10408 -0.00001 -0.00028 -0.00033 -0.00061 2.10347 A4 2.10780 -0.00011 -0.00061 -0.00057 -0.00119 2.10661 A5 2.09417 -0.00000 0.00007 0.00003 0.00010 2.09427 A6 2.08122 0.00011 0.00054 0.00055 0.00108 2.08230 A7 2.13801 -0.00001 -0.00018 0.00000 -0.00018 2.13784 A8 2.07074 -0.00019 -0.00077 -0.00149 -0.00227 2.06847 A9 2.07431 0.00021 0.00092 0.00150 0.00241 2.07673 A10 2.11638 -0.00000 0.00019 0.00019 0.00037 2.11674 A11 2.10019 -0.00011 0.00025 -0.00019 0.00004 2.10023 A12 2.06662 0.00011 -0.00045 -0.00000 -0.00046 2.06616 A13 1.96125 -0.00116 0.00038 -0.00352 -0.00319 1.95807 A14 1.91755 0.00028 0.00019 -0.00029 -0.00012 1.91743 A15 1.90672 0.00051 -0.00155 -0.00019 -0.00181 1.90491 A16 1.89273 0.00051 0.00918 0.00452 0.01371 1.90644 A17 1.93282 0.00019 -0.00957 -0.00160 -0.01120 1.92163 A18 1.84940 -0.00028 0.00157 0.00141 0.00301 1.85242 A19 2.06196 0.00019 0.00073 0.00030 0.00103 2.06298 A20 2.11590 -0.00098 -0.00087 -0.00073 -0.00161 2.11429 A21 2.10523 0.00079 0.00012 0.00042 0.00054 2.10577 A22 2.06864 -0.00004 -0.00025 -0.00003 -0.00028 2.06836 A23 2.08707 -0.00014 -0.00040 -0.00039 -0.00079 2.08629 A24 2.12745 0.00018 0.00064 0.00042 0.00106 2.12851 A25 1.94097 0.00023 0.00117 -0.00005 0.00066 1.94163 A26 1.92283 -0.00032 -0.00227 -0.00205 -0.00477 1.91806 A27 1.89403 -0.00013 -0.00837 -0.00551 -0.01407 1.87996 A28 1.96743 0.00010 0.02765 0.01466 0.04231 2.00974 A29 1.87937 -0.00020 -0.01685 -0.00904 -0.02594 1.85343 A30 1.85531 0.00032 -0.00318 0.00110 -0.00188 1.85343 A31 2.07619 0.00033 -0.00205 0.00214 0.00009 2.07628 A32 2.07233 -0.00048 0.00453 -0.00017 0.00437 2.07670 A33 2.13410 0.00015 -0.00256 -0.00198 -0.00455 2.12955 A34 1.93750 0.00019 -0.00113 -0.00042 -0.00217 1.93534 A35 2.22084 -0.00093 0.00304 -0.00079 0.00164 2.22248 A36 2.12457 0.00074 -0.00084 0.00166 0.00020 2.12477 A37 2.09912 -0.00007 -0.00124 -0.00105 -0.00239 2.09673 A38 2.06639 -0.00015 0.00287 0.00099 0.00376 2.07014 A39 2.11699 0.00021 -0.00208 -0.00041 -0.00260 2.11439 A40 1.91011 0.00067 -0.00104 0.00167 0.00062 1.91072 A41 1.91896 -0.00048 -0.00453 -0.00246 -0.00701 1.91195 A42 1.85730 -0.00006 -0.00643 -0.00269 -0.00916 1.84814 A43 1.84429 0.00100 0.00255 0.00359 0.00614 1.85043 D1 -0.01119 0.00003 -0.00198 -0.00031 -0.00228 -0.01347 D2 3.13006 0.00009 -0.00045 0.00178 0.00132 3.13138 D3 3.12824 0.00010 0.00014 0.00207 0.00221 3.13046 D4 -0.01369 0.00017 0.00166 0.00415 0.00582 -0.00787 D5 0.00819 -0.00006 0.00271 0.00022 0.00293 0.01112 D6 3.13270 0.00012 0.00039 0.00063 0.00102 3.13372 D7 -3.13125 -0.00013 0.00059 -0.00215 -0.00156 -3.13280 D8 -0.00674 0.00004 -0.00173 -0.00174 -0.00347 -0.01021 D9 -0.00213 0.00002 -0.00196 -0.00057 -0.00253 -0.00466 D10 3.14137 0.00011 0.00308 0.00380 0.00688 -3.13493 D11 3.13980 -0.00005 -0.00347 -0.00264 -0.00611 3.13369 D12 0.00011 0.00005 0.00157 0.00173 0.00331 0.00342 D13 0.00779 0.00005 0.00047 0.00072 0.00119 0.00898 D14 3.13423 0.00013 -0.00072 -0.00061 -0.00133 3.13290 D15 -3.11668 -0.00013 0.00281 0.00034 0.00316 -3.11352 D16 0.00976 -0.00004 0.00162 -0.00099 0.00064 0.01040 D17 0.01816 -0.00003 0.00510 0.00150 0.00660 0.02476 D18 -3.13086 0.00006 0.00385 0.00205 0.00590 -3.12496 D19 -3.12530 -0.00012 0.00015 -0.00278 -0.00263 -3.12793 D20 0.00887 -0.00003 -0.00110 -0.00224 -0.00334 0.00553 D21 2.71823 -0.00011 -0.06424 -0.02442 -0.08857 2.62965 D22 -1.37052 -0.00005 -0.02921 -0.00694 -0.03626 -1.40677 D23 0.65411 0.00008 -0.03908 -0.00991 -0.04897 0.60514 D24 0.60930 -0.00018 -0.07628 -0.02760 -0.10379 0.50551 D25 2.80374 -0.00012 -0.04124 -0.01012 -0.05148 2.75227 D26 -1.45482 0.00001 -0.05112 -0.01309 -0.06419 -1.51901 D27 -1.41254 -0.00030 -0.07738 -0.02902 -0.10631 -1.51885 D28 0.78190 -0.00024 -0.04235 -0.01154 -0.05400 0.72790 D29 2.80653 -0.00011 -0.05222 -0.01451 -0.06671 2.73982 D30 2.87867 -0.00019 0.04533 -0.00570 0.03966 2.91833 D31 -0.29815 -0.00009 0.04269 -0.00593 0.03678 -0.26137 D32 -1.28137 -0.00024 0.05213 -0.00523 0.04693 -1.23444 D33 1.82500 -0.00013 0.04949 -0.00546 0.04405 1.86905 D34 0.74094 -0.00017 0.05407 -0.00179 0.05224 0.79318 D35 -2.43588 -0.00006 0.05143 -0.00202 0.04937 -2.38652 D36 -0.02059 -0.00000 -0.00430 -0.00155 -0.00585 -0.02644 D37 3.12860 -0.00010 -0.00301 -0.00210 -0.00511 3.12349 D38 3.13605 -0.00007 -0.00310 -0.00022 -0.00332 3.13273 D39 0.00207 -0.00016 -0.00182 -0.00077 -0.00258 -0.00052 D40 0.05885 -0.00020 0.03222 0.01683 0.04905 0.10790 D41 -3.04621 -0.00029 0.03481 0.01702 0.05182 -2.99439 D42 -3.09827 -0.00012 0.03100 0.01547 0.04647 -3.05180 D43 0.07986 -0.00021 0.03359 0.01566 0.04924 0.12910 D44 0.01397 -0.00016 0.00790 0.00414 0.01204 0.02601 D45 3.11629 -0.00035 -0.00544 -0.00902 -0.01445 3.10184 D46 -3.13530 -0.00006 0.00660 0.00470 0.01130 -3.12400 D47 -0.03298 -0.00025 -0.00674 -0.00846 -0.01519 -0.04818 D48 3.13760 -0.00003 -0.20791 -0.10070 -0.30853 2.82907 D49 0.02095 -0.00024 -0.24934 -0.12138 -0.37064 -0.34969 D50 0.96817 0.00015 -0.22659 -0.10903 -0.33592 0.63225 D51 -2.14848 -0.00007 -0.26802 -0.12971 -0.39803 -2.54651 D52 -1.07265 -0.00017 -0.22789 -0.11303 -0.34070 -1.41335 D53 2.09388 -0.00039 -0.26932 -0.13371 -0.40281 1.69107 D54 2.98654 -0.00006 0.01859 0.01595 0.03440 3.02094 D55 -1.26253 -0.00002 0.00759 0.01225 0.01972 -1.24281 D56 -1.11727 0.00007 0.03874 0.02516 0.06394 -1.05333 D57 0.91684 0.00011 0.02773 0.02146 0.04926 0.96610 D58 0.93777 0.00008 0.03150 0.02293 0.05450 0.99227 D59 2.97189 0.00012 0.02050 0.01923 0.03982 3.01170 D60 -3.11970 -0.00017 -0.04809 -0.02446 -0.07252 3.09097 D61 -0.00145 0.00001 -0.00923 -0.00515 -0.01442 -0.01587 Item Value Threshold Converged? Maximum Force 0.001957 0.002500 YES RMS Force 0.000388 0.001667 YES Maximum Displacement 0.597387 0.010000 NO RMS Displacement 0.097764 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404254 0.000000 3 C 1.384003 2.400011 0.000000 4 C 2.421256 1.381772 2.776640 0.000000 5 C 4.338203 5.208045 2.956997 5.039602 0.000000 6 C 2.451197 2.819263 1.411953 2.449144 2.592991 7 C 2.834214 2.438956 2.441283 1.416547 3.912780 8 C 5.835771 6.631415 4.456162 6.307400 1.524387 9 C 3.802014 4.299196 2.518970 3.813287 1.529872 10 C 6.733858 7.698201 5.378675 7.533247 2.521834 11 N 4.193152 3.667439 3.701423 2.398624 4.434016 12 N 6.310006 7.021864 5.003255 6.646196 2.451777 13 O 7.964856 8.897576 6.604818 8.665634 3.693820 14 O 4.821770 5.068237 3.641994 4.285366 2.386340 15 O 6.664573 7.733431 5.380902 7.721592 2.885080 16 H 1.086291 2.169923 2.149998 3.406023 4.941856 17 H 2.164293 1.088275 3.388786 2.136767 6.266510 18 H 2.128140 3.379757 1.085737 3.862239 2.550287 19 H 3.409676 2.148186 3.865513 1.088875 6.010331 20 H 4.332213 5.321735 3.015331 5.307168 1.097085 21 H 4.059597 5.058952 2.769436 5.090692 1.095517 22 H 6.231868 6.859075 4.865241 6.343248 2.133493 23 H 4.762794 3.965391 4.499426 2.589239 5.441992 24 H 4.778348 4.480681 4.018723 3.311562 4.019446 25 H 7.306710 7.978993 5.990765 7.525656 3.335944 26 H 6.334043 7.170147 5.086064 6.968261 2.742785 27 H 8.553708 9.557691 7.216121 9.401369 4.380948 6 7 8 9 10 6 C 0.000000 7 C 1.433119 0.000000 8 C 3.898559 5.048095 0.000000 9 C 1.479980 2.531169 2.534910 0.000000 10 C 5.085633 6.340601 1.531094 3.824586 0.000000 11 N 2.442172 1.359466 5.245934 2.909597 6.631554 12 N 4.404475 5.415390 1.470336 3.170464 2.533691 13 O 6.233158 7.422594 2.380480 4.897825 1.356870 14 O 2.377212 2.874801 2.742979 1.234417 4.107645 15 O 5.316186 6.636461 2.463892 4.239155 1.213526 16 H 3.432358 3.920453 6.450120 4.668520 7.180646 17 H 3.907514 3.418519 7.703846 5.387461 8.743113 18 H 2.158308 3.425680 4.048154 2.722014 4.728894 19 H 3.430903 2.158392 7.196212 4.685157 8.476263 20 H 2.943694 4.297600 2.159555 2.156326 2.556680 21 H 2.783189 4.145023 2.149230 2.166258 2.983352 22 H 4.044331 4.988859 1.099252 2.569126 2.119287 23 H 3.353247 2.059245 6.226183 3.917598 7.620008 24 H 2.623916 2.047755 4.585980 2.528124 5.983810 25 H 5.314942 6.245829 2.048410 4.002159 2.753089 26 H 4.747079 5.857656 2.051201 3.702519 2.719182 27 H 6.954207 8.190769 3.212986 5.663028 1.877231 11 12 13 14 15 11 N 0.000000 12 N 5.522158 0.000000 13 O 7.579370 2.761224 0.000000 14 O 2.645543 3.277605 4.988103 0.000000 15 O 7.076922 3.632183 2.246372 4.690707 0.000000 16 H 5.279300 6.937904 8.419978 5.765746 6.984563 17 H 4.533953 8.068411 9.950456 6.136766 8.734370 18 H 4.590359 4.681814 5.972949 3.945506 4.607394 19 H 2.614002 7.474194 9.571626 4.955206 8.708699 20 H 4.933972 3.371021 3.892916 3.015548 2.430570 21 H 4.854732 2.555323 4.038770 3.180433 3.320141 22 H 4.931353 2.066820 2.773222 2.288809 2.985564 23 H 1.008119 6.446049 8.541397 3.580419 8.069283 24 H 1.013027 4.870885 6.844528 1.882269 6.520366 25 H 6.195401 1.017884 2.493489 3.870884 3.955738 26 H 6.145282 1.020525 2.887616 4.067819 3.696151 27 H 8.401174 3.707557 0.975739 5.806031 2.266589 16 17 18 19 20 16 H 0.000000 17 H 2.502547 0.000000 18 H 2.454061 4.279928 0.000000 19 H 4.307933 2.464422 4.951108 0.000000 20 H 4.807882 6.340015 2.422485 6.312210 0.000000 21 H 4.526434 6.062522 2.193002 6.104859 1.752653 22 H 6.959207 7.946753 4.639131 7.135656 2.651259 23 H 5.831958 4.653861 5.459013 2.364406 5.924621 24 H 5.850812 5.420864 4.739804 3.622845 4.586411 25 H 7.949814 9.032076 5.672859 8.303738 4.161214 26 H 6.830617 8.173930 4.622218 7.851317 3.584137 27 H 8.929845 10.594385 6.497720 10.334793 4.378918 21 22 23 24 25 21 H 0.000000 22 H 3.013699 0.000000 23 H 5.839484 5.862049 0.000000 24 H 4.590016 4.131850 1.760384 0.000000 25 H 3.541260 2.325100 7.077698 5.444917 0.000000 26 H 2.450036 2.922322 7.078225 5.606751 1.626773 27 H 4.702780 3.587629 9.371484 7.680990 3.449360 26 27 26 H 0.000000 27 H 3.723764 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994535 -2.007730 0.293534 2 6 0 4.115248 -1.164510 0.223465 3 6 0 1.733366 -1.452757 0.163443 4 6 0 3.964796 0.192733 0.012399 5 6 0 -1.036591 -0.426479 0.029558 6 6 0 1.530794 -0.071857 -0.050311 7 6 0 2.683072 0.774965 -0.145065 8 6 0 -2.338971 0.356462 0.150239 9 6 0 0.168704 0.488319 -0.196093 10 6 0 -3.530955 -0.470616 -0.339011 11 7 0 2.577203 2.111424 -0.370493 12 7 0 -2.471737 0.900304 1.509833 13 8 0 -4.698945 0.046249 0.118971 14 8 0 -0.024396 1.659843 -0.533770 15 8 0 -3.504403 -1.439426 -1.069318 16 1 0 3.113698 -3.076187 0.449194 17 1 0 5.115564 -1.578948 0.332794 18 1 0 0.870460 -2.109997 0.210912 19 1 0 4.838253 0.840176 -0.047089 20 1 0 -1.107284 -1.142034 -0.799043 21 1 0 -0.891267 -1.023956 0.936234 22 1 0 -2.271261 1.223844 -0.521639 23 1 0 3.406822 2.678995 -0.447296 24 1 0 1.656162 2.507392 -0.515812 25 1 0 -3.282098 1.514821 1.551916 26 1 0 -2.662694 0.140846 2.164225 27 1 0 -5.406655 -0.501544 -0.269792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3798778 0.2796207 0.2487616 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 954.9842510527 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475970671 A.U. after 16 cycles Convg = 0.5982D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003830629 RMS 0.000807097 Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.61D-01 RLast= 9.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00100 0.00287 0.00678 0.00970 Eigenvalues --- 0.01761 0.01893 0.01910 0.01989 0.02002 Eigenvalues --- 0.02010 0.02042 0.02067 0.02344 0.02761 Eigenvalues --- 0.03177 0.03725 0.03947 0.04047 0.04365 Eigenvalues --- 0.04670 0.04938 0.05543 0.06048 0.06354 Eigenvalues --- 0.09839 0.11351 0.13045 0.15506 0.15995 Eigenvalues --- 0.16004 0.16014 0.16065 0.16166 0.16305 Eigenvalues --- 0.16539 0.17747 0.18081 0.21482 0.22053 Eigenvalues --- 0.22597 0.23903 0.24509 0.24600 0.25598 Eigenvalues --- 0.26528 0.28452 0.29980 0.30623 0.34271 Eigenvalues --- 0.34504 0.35217 0.36776 0.38075 0.38683 Eigenvalues --- 0.40423 0.42418 0.43703 0.43817 0.43889 Eigenvalues --- 0.43963 0.44032 0.44066 0.44211 0.44691 Eigenvalues --- 0.45495 0.58130 0.60784 0.61897 0.63126 Eigenvalues --- 0.71920 0.78934 0.90281 0.98200 1.38200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.097 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95759 0.04241 Cosine: 0.993 > 0.970 Length: 1.041 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05197778 RMS(Int)= 0.00072030 Iteration 2 RMS(Cart)= 0.00136846 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65366 0.00010 0.00003 -0.00089 -0.00086 2.65279 R2 2.61539 0.00016 -0.00005 0.00244 0.00239 2.61777 R3 2.05279 -0.00065 -0.00002 -0.00187 -0.00190 2.05090 R4 2.61117 0.00033 -0.00004 0.00231 0.00227 2.61344 R5 2.05654 -0.00071 -0.00002 -0.00208 -0.00210 2.05444 R6 2.66820 -0.00003 0.00012 -0.00291 -0.00280 2.66540 R7 2.05175 -0.00045 -0.00005 -0.00165 -0.00169 2.05005 R8 2.67689 -0.00001 0.00001 -0.00047 -0.00046 2.67643 R9 2.05768 -0.00069 -0.00004 -0.00124 -0.00128 2.05640 R10 2.88067 0.00275 0.00010 0.00710 0.00719 2.88787 R11 2.89104 0.00115 0.00011 0.00623 0.00634 2.89738 R12 2.07319 -0.00008 0.00005 0.00027 0.00032 2.07351 R13 2.07023 0.00059 -0.00007 -0.00032 -0.00039 2.06984 R14 2.70820 0.00025 0.00011 -0.00163 -0.00153 2.70668 R15 2.79676 -0.00302 -0.00037 0.00099 0.00062 2.79738 R16 2.56902 -0.00084 -0.00008 -0.00049 -0.00057 2.56845 R17 2.89335 0.00018 -0.00049 0.01317 0.01267 2.90602 R18 2.77853 -0.00223 0.00025 -0.01098 -0.01073 2.76780 R19 2.07728 -0.00079 -0.00027 -0.00241 -0.00269 2.07460 R20 2.33271 0.00092 0.00014 -0.00205 -0.00191 2.33080 R21 2.56411 0.00233 0.00027 -0.00452 -0.00425 2.55987 R22 2.29323 -0.00202 -0.00006 0.00035 0.00030 2.29353 R23 1.90507 -0.00067 -0.00003 -0.00090 -0.00093 1.90414 R24 1.91434 -0.00047 0.00000 0.00018 0.00018 1.91453 R25 1.92352 0.00007 0.00001 0.00003 0.00004 1.92357 R26 1.92851 -0.00035 -0.00002 -0.00039 -0.00041 1.92810 R27 1.84388 -0.00004 -0.00009 0.00485 0.00476 1.84864 A1 2.07348 -0.00015 -0.00000 0.00028 0.00027 2.07375 A2 2.10624 0.00005 -0.00002 0.00085 0.00082 2.10705 A3 2.10347 0.00010 0.00003 -0.00115 -0.00114 2.10233 A4 2.10661 0.00021 0.00005 -0.00138 -0.00133 2.10528 A5 2.09427 -0.00008 -0.00000 -0.00004 -0.00006 2.09421 A6 2.08230 -0.00013 -0.00005 0.00141 0.00135 2.08365 A7 2.13784 -0.00014 0.00001 -0.00014 -0.00013 2.13771 A8 2.06847 0.00034 0.00010 -0.00530 -0.00522 2.06325 A9 2.07673 -0.00020 -0.00010 0.00556 0.00544 2.08217 A10 2.11674 -0.00002 -0.00002 0.00035 0.00033 2.11707 A11 2.10023 -0.00014 -0.00000 -0.00150 -0.00153 2.09871 A12 2.06616 0.00016 0.00002 0.00103 0.00102 2.06718 A13 1.95807 0.00044 0.00014 -0.01431 -0.01418 1.94389 A14 1.91743 -0.00007 0.00001 0.00191 0.00190 1.91933 A15 1.90491 0.00031 0.00008 0.00259 0.00269 1.90760 A16 1.90644 -0.00052 -0.00058 0.00289 0.00228 1.90872 A17 1.92163 -0.00036 0.00047 0.00690 0.00738 1.92900 A18 1.85242 0.00020 -0.00013 0.00090 0.00075 1.85317 A19 2.06298 0.00040 -0.00004 0.00087 0.00083 2.06381 A20 2.11429 -0.00179 0.00007 -0.00320 -0.00314 2.11116 A21 2.10577 0.00140 -0.00002 0.00231 0.00228 2.10806 A22 2.06836 -0.00029 0.00001 0.00007 0.00008 2.06845 A23 2.08629 0.00001 0.00003 -0.00044 -0.00041 2.08587 A24 2.12851 0.00028 -0.00004 0.00041 0.00035 2.12886 A25 1.94163 -0.00095 -0.00003 -0.00181 -0.00188 1.93975 A26 1.91806 0.00130 0.00020 -0.00774 -0.00755 1.91050 A27 1.87996 -0.00037 0.00060 -0.00431 -0.00368 1.87628 A28 2.00974 -0.00031 -0.00179 -0.00383 -0.00568 2.00406 A29 1.85343 0.00017 0.00110 0.00171 0.00281 1.85624 A30 1.85343 0.00014 0.00008 0.01727 0.01736 1.87079 A31 2.07628 -0.00127 -0.00000 0.01084 0.01083 2.08711 A32 2.07670 -0.00031 -0.00019 -0.00637 -0.00655 2.07015 A33 2.12955 0.00160 0.00019 -0.00450 -0.00431 2.12525 A34 1.93534 0.00303 0.00009 0.00740 0.00751 1.94284 A35 2.22248 -0.00383 -0.00007 -0.02078 -0.02084 2.20164 A36 2.12477 0.00081 -0.00001 0.01359 0.01360 2.13837 A37 2.09673 0.00022 0.00010 -0.00226 -0.00218 2.09455 A38 2.07014 -0.00051 -0.00016 -0.00035 -0.00052 2.06962 A39 2.11439 0.00026 0.00011 0.00190 0.00200 2.11640 A40 1.91072 0.00049 -0.00003 0.01375 0.01371 1.92444 A41 1.91195 -0.00005 0.00030 -0.00472 -0.00443 1.90752 A42 1.84814 -0.00011 0.00039 0.00333 0.00371 1.85185 A43 1.85043 -0.00026 -0.00026 0.01386 0.01360 1.86403 D1 -0.01347 0.00002 0.00010 0.00175 0.00184 -0.01163 D2 3.13138 0.00002 -0.00006 0.00925 0.00918 3.14057 D3 3.13046 0.00006 -0.00009 0.01052 0.01043 3.14089 D4 -0.00787 0.00006 -0.00025 0.01802 0.01777 0.00990 D5 0.01112 -0.00005 -0.00012 -0.00258 -0.00271 0.00842 D6 3.13372 0.00022 -0.00004 0.00497 0.00491 3.13862 D7 -3.13280 -0.00008 0.00007 -0.01134 -0.01127 3.13912 D8 -0.01021 0.00019 0.00015 -0.00379 -0.00366 -0.01386 D9 -0.00466 0.00002 0.00011 0.00038 0.00049 -0.00416 D10 -3.13493 0.00001 -0.00029 0.01278 0.01249 -3.12244 D11 3.13369 0.00002 0.00026 -0.00706 -0.00681 3.12689 D12 0.00342 0.00001 -0.00014 0.00534 0.00519 0.00860 D13 0.00898 0.00003 -0.00005 0.00128 0.00123 0.01021 D14 3.13290 0.00030 0.00006 -0.00036 -0.00030 3.13261 D15 -3.11352 -0.00025 -0.00013 -0.00620 -0.00635 -3.11987 D16 0.01040 0.00002 -0.00003 -0.00783 -0.00788 0.00252 D17 0.02476 -0.00005 -0.00028 -0.00169 -0.00197 0.02280 D18 -3.12496 0.00006 -0.00025 0.00310 0.00285 -3.12211 D19 -3.12793 -0.00004 0.00011 -0.01387 -0.01376 3.14149 D20 0.00553 0.00007 0.00014 -0.00908 -0.00895 -0.00342 D21 2.62965 -0.00037 0.00376 0.01503 0.01877 2.64843 D22 -1.40677 -0.00048 0.00154 0.00245 0.00400 -1.40277 D23 0.60514 0.00016 0.00208 0.01650 0.01858 0.62371 D24 0.50551 0.00006 0.00440 0.01968 0.02407 0.52958 D25 2.75227 -0.00006 0.00218 0.00711 0.00930 2.76156 D26 -1.51901 0.00059 0.00272 0.02115 0.02387 -1.49514 D27 -1.51885 -0.00032 0.00451 0.01604 0.02054 -1.49831 D28 0.72790 -0.00044 0.00229 0.00347 0.00577 0.73367 D29 2.73982 0.00021 0.00283 0.01751 0.02034 2.76016 D30 2.91833 -0.00042 -0.00168 -0.06291 -0.06460 2.85373 D31 -0.26137 0.00023 -0.00156 -0.06381 -0.06539 -0.32675 D32 -1.23444 -0.00058 -0.00199 -0.06800 -0.07000 -1.30444 D33 1.86905 0.00007 -0.00187 -0.06891 -0.07079 1.79827 D34 0.79318 -0.00086 -0.00222 -0.06132 -0.06351 0.72966 D35 -2.38652 -0.00021 -0.00209 -0.06222 -0.06430 -2.45082 D36 -0.02644 0.00002 0.00025 0.00087 0.00111 -0.02533 D37 3.12349 -0.00009 0.00022 -0.00404 -0.00383 3.11966 D38 3.13273 -0.00022 0.00014 0.00255 0.00269 3.13542 D39 -0.00052 -0.00033 0.00011 -0.00236 -0.00225 -0.00277 D40 0.10790 -0.00068 -0.00208 0.01558 0.01350 0.12140 D41 -2.99439 -0.00131 -0.00220 0.01655 0.01435 -2.98004 D42 -3.05180 -0.00041 -0.00197 0.01389 0.01192 -3.03988 D43 0.12910 -0.00104 -0.00209 0.01485 0.01277 0.14187 D44 0.02601 -0.00023 -0.00051 -0.01126 -0.01177 0.01424 D45 3.10184 -0.00073 0.00061 -0.02329 -0.02267 3.07916 D46 -3.12400 -0.00012 -0.00048 -0.00630 -0.00678 -3.13078 D47 -0.04818 -0.00062 0.00064 -0.01833 -0.01768 -0.06586 D48 2.82907 0.00024 0.01308 0.04379 0.05690 2.88597 D49 -0.34969 0.00064 0.01572 0.05097 0.06666 -0.28303 D50 0.63225 -0.00048 0.01425 0.05912 0.07340 0.70565 D51 -2.54651 -0.00009 0.01688 0.06630 0.08316 -2.46335 D52 -1.41335 -0.00060 0.01445 0.03869 0.05316 -1.36019 D53 1.69107 -0.00021 0.01708 0.04587 0.06292 1.75399 D54 3.02094 0.00007 -0.00146 0.03854 0.03705 3.05800 D55 -1.24281 0.00018 -0.00084 0.04764 0.04678 -1.19603 D56 -1.05333 -0.00036 -0.00271 0.02642 0.02372 -1.02962 D57 0.96610 -0.00025 -0.00209 0.03552 0.03344 0.99954 D58 0.99227 -0.00022 -0.00231 0.03806 0.03575 1.02802 D59 3.01170 -0.00011 -0.00169 0.04715 0.04548 3.05718 D60 3.09097 0.00016 0.00308 0.00854 0.01170 3.10267 D61 -0.01587 -0.00008 0.00061 0.00267 0.00320 -0.01267 Item Value Threshold Converged? Maximum Force 0.003831 0.002500 NO RMS Force 0.000807 0.001667 YES Maximum Displacement 0.187078 0.010000 NO RMS Displacement 0.051955 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403797 0.000000 3 C 1.385267 2.400895 0.000000 4 C 2.420983 1.382974 2.776134 0.000000 5 C 4.351662 5.221183 2.969426 5.050044 0.000000 6 C 2.450911 2.819685 1.410471 2.448300 2.604429 7 C 2.833846 2.440012 2.439924 1.416304 3.921606 8 C 5.837367 6.625587 4.458934 6.293574 1.528193 9 C 3.800818 4.299913 2.515750 3.813857 1.533227 10 C 6.776505 7.732430 5.417078 7.554306 2.528883 11 N 4.192441 3.668042 3.699686 2.397867 4.439698 12 N 6.243916 6.948836 4.947868 6.574454 2.443812 13 O 8.005197 8.922072 6.642207 8.670237 3.710543 14 O 4.817367 5.065858 3.635765 4.282887 2.383948 15 O 6.704966 7.772291 5.411313 7.751073 2.859418 16 H 1.085288 2.169168 2.149615 3.405532 4.953058 17 H 2.162925 1.087164 3.388700 2.137752 6.278731 18 H 2.125292 3.377545 1.084841 3.860811 2.567372 19 H 3.408261 2.147781 3.864279 1.088198 6.020061 20 H 4.405411 5.387600 3.083600 5.358387 1.097255 21 H 4.045073 5.052110 2.754905 5.090993 1.095314 22 H 6.235111 6.854322 4.868492 6.328623 2.133014 23 H 4.759921 3.963488 4.496186 2.586016 5.447048 24 H 4.777261 4.480800 4.016592 3.310411 4.023753 25 H 7.247822 7.912891 5.945723 7.462835 3.337992 26 H 6.219108 7.050597 4.985254 6.856272 2.707064 27 H 8.614981 9.604495 7.270991 9.427320 4.401969 6 7 8 9 10 6 C 0.000000 7 C 1.432311 0.000000 8 C 3.892791 5.032732 0.000000 9 C 1.480309 2.532403 2.528685 0.000000 10 C 5.107899 6.354007 1.537800 3.831662 0.000000 11 N 2.441440 1.359167 5.223977 2.912073 6.630539 12 N 4.353954 5.354403 1.464655 3.149147 2.530071 13 O 6.246593 7.418784 2.390475 4.899481 1.354622 14 O 2.373839 2.872990 2.732387 1.233407 4.098187 15 O 5.334959 6.656162 2.457552 4.234757 1.213684 16 H 3.430519 3.919129 6.453938 4.665004 7.229415 17 H 3.906831 3.418855 7.697183 5.387068 8.778495 18 H 2.159614 3.425538 4.065792 2.722176 4.782081 19 H 3.429815 2.158264 7.179340 4.686182 8.492466 20 H 2.988749 4.335652 2.164411 2.161073 2.570424 21 H 2.784406 4.150043 2.154391 2.174408 2.981275 22 H 4.037379 4.971317 1.097831 2.559466 2.126223 23 H 3.351194 2.057318 6.201715 3.919661 7.617536 24 H 2.623462 2.047257 4.566148 2.531587 5.975466 25 H 5.278606 6.197437 2.052800 3.998678 2.748101 26 H 4.659357 5.762071 2.042973 3.652706 2.722427 27 H 6.983816 8.205755 3.230294 5.675433 1.886286 11 12 13 14 15 11 N 0.000000 12 N 5.471086 0.000000 13 O 7.554344 2.793308 0.000000 14 O 2.646383 3.284286 4.966904 0.000000 15 O 7.086588 3.603524 2.252931 4.675878 0.000000 16 H 5.277679 6.868340 8.471319 5.759509 7.029936 17 H 4.534076 7.991533 9.976573 6.133299 8.775560 18 H 4.590744 4.641990 6.032795 3.943363 4.643574 19 H 2.613875 7.403118 9.567828 4.953500 8.736154 20 H 4.952197 3.366359 3.907072 2.989637 2.417830 21 H 4.867629 2.551652 4.068542 3.197854 3.260997 22 H 4.903616 2.073832 2.760257 2.266907 3.002384 23 H 1.007628 6.389098 8.510893 3.582259 8.081893 24 H 1.013124 4.844072 6.813134 1.884213 6.519111 25 H 6.157940 1.017907 2.511634 3.899877 3.939419 26 H 6.068329 1.020309 2.967341 4.054333 3.650494 27 H 8.393727 3.733591 0.978256 5.794388 2.291531 16 17 18 19 20 16 H 0.000000 17 H 2.501734 0.000000 18 H 2.448378 4.276017 0.000000 19 H 4.306522 2.464585 4.948925 0.000000 20 H 4.885517 6.406416 2.503758 6.357323 0.000000 21 H 4.502328 6.054311 2.168942 6.109223 1.753123 22 H 6.966163 7.941124 4.657528 7.116544 2.642588 23 H 5.828471 4.651704 5.457589 2.361892 5.944368 24 H 5.848568 5.420189 4.740847 3.622060 4.585983 25 H 7.885011 8.959938 5.642352 8.240514 4.165707 26 H 6.709131 8.049322 4.535252 7.742398 3.559712 27 H 9.003542 10.644089 6.573003 10.352579 4.401776 21 22 23 24 25 21 H 0.000000 22 H 3.017276 0.000000 23 H 5.850721 5.832791 0.000000 24 H 4.610606 4.101532 1.761034 0.000000 25 H 3.535866 2.358747 7.032972 5.434752 0.000000 26 H 2.408001 2.925893 6.994911 5.560524 1.628896 27 H 4.727141 3.591756 9.359872 7.663815 3.462104 26 27 26 H 0.000000 27 H 3.787792 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012195 -2.000616 0.270300 2 6 0 4.124355 -1.144885 0.231995 3 6 0 1.746242 -1.457164 0.125429 4 6 0 3.960764 0.214772 0.039151 5 6 0 -1.044345 -0.453985 -0.028661 6 6 0 1.532288 -0.076670 -0.069217 7 6 0 2.675181 0.784506 -0.129948 8 6 0 -2.330157 0.349399 0.162748 9 6 0 0.164862 0.466601 -0.231447 10 6 0 -3.556250 -0.442760 -0.320998 11 7 0 2.558029 2.122253 -0.339815 12 7 0 -2.409638 0.820669 1.547234 13 8 0 -4.708385 0.110220 0.128223 14 8 0 -0.033368 1.636526 -0.568009 15 8 0 -3.538580 -1.422422 -1.037222 16 1 0 3.138712 -3.067934 0.420884 17 1 0 5.126544 -1.550903 0.344652 18 1 0 0.893910 -2.127692 0.153748 19 1 0 4.828256 0.870115 -0.007308 20 1 0 -1.143974 -1.119831 -0.895085 21 1 0 -0.890916 -1.103823 0.839603 22 1 0 -2.263125 1.237628 -0.478959 23 1 0 3.382823 2.699189 -0.386448 24 1 0 1.636961 2.506756 -0.513634 25 1 0 -3.221085 1.423150 1.668500 26 1 0 -2.554133 0.023170 2.167030 27 1 0 -5.440866 -0.420056 -0.244959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3915618 0.2790457 0.2489104 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.1307396683 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.475838070 A.U. after 12 cycles Convg = 0.7858D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003733422 RMS 0.000942000 Step number 28 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.06D+00 RLast= 2.65D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00030 0.00118 0.00396 0.00716 0.00977 Eigenvalues --- 0.01892 0.01909 0.01953 0.01992 0.02004 Eigenvalues --- 0.02022 0.02045 0.02067 0.02381 0.02767 Eigenvalues --- 0.03191 0.03579 0.03944 0.04212 0.04279 Eigenvalues --- 0.04803 0.04906 0.05551 0.06075 0.06484 Eigenvalues --- 0.09664 0.12966 0.15415 0.15577 0.15995 Eigenvalues --- 0.16006 0.16016 0.16050 0.16156 0.16232 Eigenvalues --- 0.16626 0.17525 0.18672 0.21366 0.22016 Eigenvalues --- 0.22296 0.22618 0.24525 0.24583 0.25509 Eigenvalues --- 0.26618 0.27676 0.30435 0.30919 0.34279 Eigenvalues --- 0.34443 0.35217 0.36129 0.37121 0.38668 Eigenvalues --- 0.40133 0.42363 0.43703 0.43820 0.43884 Eigenvalues --- 0.43963 0.44031 0.44067 0.44214 0.44691 Eigenvalues --- 0.45409 0.57907 0.59264 0.61176 0.63102 Eigenvalues --- 0.69557 0.73298 0.88980 0.98249 1.10907 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.34056 0.65944 Cosine: 0.984 > 0.970 Length: 1.052 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08956367 RMS(Int)= 0.00178937 Iteration 2 RMS(Cart)= 0.00359075 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65279 0.00029 0.00057 0.00031 0.00089 2.65368 R2 2.61777 -0.00052 -0.00157 -0.00055 -0.00213 2.61564 R3 2.05090 0.00004 0.00125 -0.00010 0.00115 2.05205 R4 2.61344 -0.00034 -0.00150 -0.00037 -0.00186 2.61158 R5 2.05444 0.00002 0.00139 -0.00009 0.00130 2.05574 R6 2.66540 0.00064 0.00185 0.00087 0.00271 2.66812 R7 2.05005 0.00021 0.00112 -0.00015 0.00097 2.05102 R8 2.67643 -0.00004 0.00030 -0.00001 0.00030 2.67672 R9 2.05640 -0.00024 0.00084 -0.00029 0.00055 2.05695 R10 2.88787 0.00111 -0.00474 0.00471 -0.00003 2.88783 R11 2.89738 0.00014 -0.00418 0.00148 -0.00270 2.89468 R12 2.07351 -0.00038 -0.00021 0.00175 0.00154 2.07505 R13 2.06984 0.00040 0.00025 0.00066 0.00092 2.07076 R14 2.70668 0.00064 0.00101 0.00043 0.00143 2.70811 R15 2.79738 -0.00343 -0.00041 -0.00304 -0.00345 2.79393 R16 2.56845 -0.00027 0.00037 -0.00033 0.00005 2.56850 R17 2.90602 -0.00229 -0.00836 -0.00621 -0.01456 2.89146 R18 2.76780 0.00079 0.00708 -0.00216 0.00491 2.77271 R19 2.07460 -0.00032 0.00177 -0.00173 0.00004 2.07464 R20 2.33080 0.00280 0.00126 0.00041 0.00166 2.33246 R21 2.55987 0.00181 0.00280 0.00257 0.00537 2.56524 R22 2.29353 -0.00213 -0.00020 -0.00072 -0.00091 2.29262 R23 1.90414 -0.00025 0.00061 -0.00034 0.00027 1.90441 R24 1.91453 -0.00061 -0.00012 -0.00049 -0.00061 1.91392 R25 1.92357 -0.00000 -0.00003 0.00013 0.00010 1.92366 R26 1.92810 -0.00028 0.00027 -0.00013 0.00014 1.92825 R27 1.84864 -0.00253 -0.00314 -0.00108 -0.00422 1.84442 A1 2.07375 -0.00023 -0.00018 -0.00021 -0.00039 2.07336 A2 2.10705 0.00002 -0.00054 -0.00019 -0.00073 2.10632 A3 2.10233 0.00021 0.00075 0.00042 0.00117 2.10350 A4 2.10528 0.00057 0.00088 0.00072 0.00160 2.10688 A5 2.09421 -0.00012 0.00004 -0.00011 -0.00007 2.09414 A6 2.08365 -0.00045 -0.00089 -0.00059 -0.00148 2.08216 A7 2.13771 -0.00020 0.00009 -0.00031 -0.00022 2.13748 A8 2.06325 0.00109 0.00344 0.00195 0.00540 2.06865 A9 2.08217 -0.00089 -0.00359 -0.00162 -0.00520 2.07697 A10 2.11707 -0.00002 -0.00022 -0.00021 -0.00043 2.11664 A11 2.09871 0.00001 0.00101 0.00023 0.00122 2.09993 A12 2.06718 0.00002 -0.00067 0.00009 -0.00060 2.06658 A13 1.94389 0.00291 0.00935 0.00818 0.01754 1.96143 A14 1.91933 -0.00077 -0.00125 -0.00124 -0.00243 1.91690 A15 1.90760 -0.00040 -0.00177 0.00260 0.00083 1.90842 A16 1.90872 -0.00131 -0.00151 -0.00939 -0.01090 1.89782 A17 1.92900 -0.00112 -0.00486 -0.00266 -0.00758 1.92142 A18 1.85317 0.00057 -0.00050 0.00216 0.00163 1.85480 A19 2.06381 0.00034 -0.00055 0.00038 -0.00017 2.06364 A20 2.11116 -0.00134 0.00207 -0.00018 0.00189 2.11304 A21 2.10806 0.00101 -0.00151 -0.00015 -0.00166 2.10640 A22 2.06845 -0.00046 -0.00006 -0.00025 -0.00030 2.06815 A23 2.08587 0.00037 0.00027 0.00067 0.00094 2.08681 A24 2.12886 0.00010 -0.00023 -0.00042 -0.00065 2.12821 A25 1.93975 -0.00137 0.00124 -0.00525 -0.00399 1.93576 A26 1.91050 0.00218 0.00498 0.00759 0.01260 1.92310 A27 1.87628 -0.00008 0.00243 -0.00243 -0.00002 1.87626 A28 2.00406 -0.00035 0.00375 -0.00345 0.00032 2.00438 A29 1.85624 0.00046 -0.00185 -0.00090 -0.00277 1.85347 A30 1.87079 -0.00089 -0.01145 0.00451 -0.00696 1.86383 A31 2.08711 -0.00373 -0.00714 -0.00446 -0.01160 2.07550 A32 2.07015 0.00144 0.00432 0.00219 0.00651 2.07666 A33 2.12525 0.00231 0.00284 0.00235 0.00519 2.13044 A34 1.94284 0.00024 -0.00495 0.01503 0.01008 1.95293 A35 2.20164 0.00198 0.01374 -0.01705 -0.00331 2.19833 A36 2.13837 -0.00221 -0.00897 0.00235 -0.00662 2.13175 A37 2.09455 0.00049 0.00143 0.00118 0.00262 2.09717 A38 2.06962 -0.00054 0.00034 -0.00049 -0.00014 2.06948 A39 2.11640 0.00002 -0.00132 -0.00079 -0.00210 2.11429 A40 1.92444 -0.00101 -0.00904 -0.00031 -0.00935 1.91509 A41 1.90752 0.00111 0.00292 0.00257 0.00550 1.91302 A42 1.85185 -0.00001 -0.00245 -0.00030 -0.00273 1.84911 A43 1.86403 -0.00219 -0.00897 -0.00621 -0.01518 1.84885 D1 -0.01163 -0.00003 -0.00121 0.00203 0.00082 -0.01081 D2 3.14057 -0.00016 -0.00606 -0.00081 -0.00687 3.13370 D3 3.14089 -0.00014 -0.00688 -0.00007 -0.00694 3.13395 D4 0.00990 -0.00027 -0.01172 -0.00291 -0.01462 -0.00472 D5 0.00842 0.00004 0.00178 -0.00022 0.00157 0.00999 D6 3.13862 0.00006 -0.00324 0.00253 -0.00070 3.13793 D7 3.13912 0.00015 0.00743 0.00187 0.00930 -3.13477 D8 -0.01386 0.00017 0.00241 0.00461 0.00703 -0.00683 D9 -0.00416 -0.00000 -0.00033 0.00038 0.00006 -0.00411 D10 -3.12244 -0.00023 -0.00823 -0.00513 -0.01336 -3.13581 D11 3.12689 0.00014 0.00449 0.00321 0.00770 3.13458 D12 0.00860 -0.00009 -0.00342 -0.00230 -0.00572 0.00288 D13 0.01021 -0.00004 -0.00081 -0.00389 -0.00470 0.00551 D14 3.13261 0.00019 0.00020 -0.00085 -0.00066 3.13195 D15 -3.11987 -0.00006 0.00419 -0.00668 -0.00249 -3.12236 D16 0.00252 0.00016 0.00519 -0.00364 0.00156 0.00408 D17 0.02280 -0.00000 0.00130 -0.00451 -0.00321 0.01959 D18 -3.12211 -0.00007 -0.00188 -0.00470 -0.00658 -3.12869 D19 3.14149 0.00022 0.00908 0.00091 0.00998 -3.13172 D20 -0.00342 0.00016 0.00590 0.00071 0.00661 0.00319 D21 2.64843 -0.00032 -0.01238 -0.02318 -0.03557 2.61286 D22 -1.40277 -0.00013 -0.00264 -0.02582 -0.02847 -1.43125 D23 0.62371 -0.00008 -0.01225 -0.01784 -0.03010 0.59361 D24 0.52958 -0.00006 -0.01587 -0.01592 -0.03179 0.49779 D25 2.76156 0.00013 -0.00613 -0.01855 -0.02470 2.73686 D26 -1.49514 0.00017 -0.01574 -0.01058 -0.02632 -1.52146 D27 -1.49831 -0.00008 -0.01355 -0.01932 -0.03285 -1.53116 D28 0.73367 0.00011 -0.00380 -0.02196 -0.02575 0.70792 D29 2.76016 0.00016 -0.01342 -0.01398 -0.02738 2.73278 D30 2.85373 -0.00023 0.04260 0.06813 0.11075 2.96447 D31 -0.32675 0.00032 0.04312 0.07054 0.11367 -0.21308 D32 -1.30444 -0.00019 0.04616 0.06557 0.11169 -1.19275 D33 1.79827 0.00036 0.04668 0.06798 0.11462 1.91288 D34 0.72966 -0.00093 0.04188 0.06108 0.10299 0.83266 D35 -2.45082 -0.00038 0.04240 0.06349 0.10592 -2.34490 D36 -0.02533 0.00002 -0.00073 0.00611 0.00538 -0.01995 D37 3.11966 0.00008 0.00253 0.00631 0.00883 3.12849 D38 3.13542 -0.00018 -0.00177 0.00308 0.00131 3.13674 D39 -0.00277 -0.00012 0.00148 0.00328 0.00476 0.00200 D40 0.12140 -0.00068 -0.00890 -0.03129 -0.04019 0.08121 D41 -2.98004 -0.00123 -0.00946 -0.03377 -0.04323 -3.02327 D42 -3.03988 -0.00046 -0.00786 -0.02817 -0.03603 -3.07591 D43 0.14187 -0.00100 -0.00842 -0.03065 -0.03907 0.10280 D44 0.01424 0.00001 0.00776 0.00694 0.01471 0.02895 D45 3.07916 -0.00036 0.01495 0.00538 0.02033 3.09950 D46 -3.13078 -0.00006 0.00447 0.00674 0.01122 -3.11957 D47 -0.06586 -0.00043 0.01166 0.00518 0.01684 -0.04902 D48 2.88597 0.00037 -0.03752 -0.04802 -0.08558 2.80040 D49 -0.28303 0.00061 -0.04396 -0.03447 -0.07842 -0.36146 D50 0.70565 -0.00117 -0.04841 -0.05121 -0.09962 0.60603 D51 -2.46335 -0.00093 -0.05484 -0.03766 -0.09247 -2.55582 D52 -1.36019 -0.00018 -0.03506 -0.05420 -0.08927 -1.44946 D53 1.75399 0.00006 -0.04149 -0.04065 -0.08212 1.67187 D54 3.05800 0.00005 -0.02443 -0.02049 -0.04492 3.01308 D55 -1.19603 0.00011 -0.03085 -0.01953 -0.05038 -1.24641 D56 -1.02962 -0.00026 -0.01564 -0.02393 -0.03957 -1.06919 D57 0.99954 -0.00020 -0.02205 -0.02298 -0.04503 0.95451 D58 1.02802 -0.00050 -0.02358 -0.02402 -0.04759 0.98043 D59 3.05718 -0.00044 -0.02999 -0.02306 -0.05305 3.00413 D60 3.10267 0.00019 -0.00771 0.01050 0.00272 3.10539 D61 -0.01267 -0.00011 -0.00211 -0.00211 -0.00416 -0.01683 Item Value Threshold Converged? Maximum Force 0.003733 0.002500 NO RMS Force 0.000942 0.001667 YES Maximum Displacement 0.263613 0.010000 NO RMS Displacement 0.089619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 1.384140 2.400055 0.000000 4 C 2.421640 1.381988 2.776993 0.000000 5 C 4.334164 5.205943 2.952559 5.039786 0.000000 6 C 2.451037 2.818806 1.411906 2.448868 2.592791 7 C 2.834593 2.438998 2.441681 1.416461 3.914081 8 C 5.841874 6.642102 4.460323 6.321387 1.528175 9 C 3.799938 4.297228 2.516730 3.811935 1.531800 10 C 6.714368 7.681224 5.361450 7.521173 2.519048 11 N 4.193302 3.667545 3.701325 2.398681 4.436618 12 N 6.356581 7.083444 5.039393 6.714059 2.456738 13 O 7.957981 8.902102 6.599040 8.682680 3.698425 14 O 4.821685 5.067519 3.641725 4.284252 2.387923 15 O 6.592468 7.657849 5.316546 7.650425 2.855118 16 H 1.085899 2.169658 2.149811 3.406043 4.936242 17 H 2.163870 1.087851 3.388420 2.136526 6.263845 18 H 2.128063 3.379538 1.085355 3.862250 2.542614 19 H 3.409511 2.147876 3.865482 1.088491 6.011247 20 H 4.294494 5.283275 2.982027 5.273490 1.098070 21 H 4.076536 5.078633 2.783334 5.110041 1.095800 22 H 6.223877 6.853575 4.857403 6.341202 2.132998 23 H 4.763404 3.966167 4.499520 2.589824 5.444302 24 H 4.777591 4.480023 4.017608 3.311045 4.021792 25 H 7.349654 8.036535 6.022862 7.588829 3.341938 26 H 6.396639 7.249826 5.135114 7.052943 2.750253 27 H 8.520734 9.535290 7.188388 9.394160 4.375592 6 7 8 9 10 6 C 0.000000 7 C 1.433068 0.000000 8 C 3.908032 5.061707 0.000000 9 C 1.478482 2.530267 2.542517 0.000000 10 C 5.075753 6.332344 1.530094 3.822018 0.000000 11 N 2.441685 1.359191 5.260902 2.909015 6.628224 12 N 4.449715 5.476035 1.467256 3.195717 2.525947 13 O 6.244820 7.444432 2.394359 4.916036 1.357465 14 O 2.376334 2.873549 2.744784 1.234287 4.109481 15 O 5.258544 6.574584 2.448040 4.200327 1.213200 16 H 3.431906 3.920464 6.453135 4.666093 7.157933 17 H 3.906636 3.418110 7.714573 5.385074 8.724356 18 H 2.158104 3.425755 4.045285 2.719670 4.709086 19 H 3.430502 2.158266 7.212213 4.684061 8.465460 20 H 2.918879 4.271716 2.163235 2.152394 2.549947 21 H 2.796819 4.160522 2.155342 2.168016 2.989167 22 H 4.041377 4.988655 1.097850 2.570072 2.117441 23 H 3.352653 2.058967 6.241740 3.916604 7.615735 24 H 2.622588 2.046933 4.598646 2.527237 5.982875 25 H 5.354236 6.300763 2.048745 4.022687 2.754481 26 H 4.803433 5.931179 2.049117 3.732410 2.706252 27 H 6.947270 8.192555 3.222086 5.669500 1.876881 11 12 13 14 15 11 N 0.000000 12 N 5.583190 0.000000 13 O 7.613243 2.763944 0.000000 14 O 2.643331 3.283525 5.016003 0.000000 15 O 7.022507 3.617946 2.250960 4.665162 0.000000 16 H 5.279107 6.977093 8.403077 5.765693 6.912229 17 H 4.533770 8.133336 9.953147 6.135657 8.654734 18 H 4.589899 4.695718 5.953695 3.945652 4.550386 19 H 2.614614 7.548784 9.594583 4.954072 8.636210 20 H 4.915896 3.372271 3.888704 3.027170 2.390161 21 H 4.866166 2.559260 4.040925 3.171724 3.307421 22 H 4.935002 2.070920 2.804260 2.292567 2.963187 23 H 1.007772 6.512837 8.577733 3.577701 8.010821 24 H 1.012803 4.921288 6.881693 1.879298 6.474472 25 H 6.251552 1.017959 2.513376 3.872732 3.955464 26 H 6.216502 1.020384 2.866501 4.076001 3.682186 27 H 8.418574 3.709083 0.976024 5.828733 2.272580 16 17 18 19 20 16 H 0.000000 17 H 2.502094 0.000000 18 H 2.454008 4.279369 0.000000 19 H 4.307393 2.463818 4.950737 0.000000 20 H 4.770187 6.299210 2.395280 6.278763 0.000000 21 H 4.541154 6.082832 2.197830 6.124664 1.755235 22 H 6.949066 7.940452 4.628637 7.135235 2.652024 23 H 5.832292 4.654561 5.458670 2.365973 5.903791 24 H 5.849717 5.419963 4.738363 3.623077 4.575822 25 H 7.986613 9.093778 5.685247 8.374461 4.165050 26 H 6.885247 8.258497 4.644714 7.943504 3.583891 27 H 8.885192 10.567980 6.458575 10.333117 4.361718 21 22 23 24 25 21 H 0.000000 22 H 3.014340 0.000000 23 H 5.852421 5.865232 0.000000 24 H 4.595960 4.136689 1.759834 0.000000 25 H 3.548246 2.330210 7.140439 5.490585 0.000000 26 H 2.461526 2.924626 7.157002 5.663691 1.627320 27 H 4.695778 3.614092 9.390365 7.705610 3.472360 26 27 26 H 0.000000 27 H 3.701423 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984629 -2.008578 0.309455 2 6 0 4.110655 -1.176216 0.203631 3 6 0 1.725636 -1.444383 0.197811 4 6 0 3.967433 0.179882 -0.020817 5 6 0 -1.036876 -0.409956 0.070950 6 6 0 1.530830 -0.064715 -0.030320 7 6 0 2.687659 0.771750 -0.155845 8 6 0 -2.348799 0.369769 0.149732 9 6 0 0.171671 0.503325 -0.156521 10 6 0 -3.517409 -0.474341 -0.363118 11 7 0 2.587574 2.106697 -0.391005 12 7 0 -2.530639 0.919885 1.497748 13 8 0 -4.712807 -0.002681 0.074229 14 8 0 -0.019658 1.679873 -0.476823 15 8 0 -3.432289 -1.441068 -1.091163 16 1 0 3.097936 -3.075193 0.478773 17 1 0 5.109153 -1.598038 0.295759 18 1 0 0.858463 -2.092273 0.276826 19 1 0 4.844875 0.818208 -0.107115 20 1 0 -1.086157 -1.140237 -0.747598 21 1 0 -0.903002 -0.989126 0.991502 22 1 0 -2.265978 1.225215 -0.533370 23 1 0 3.419269 2.666507 -0.493469 24 1 0 1.666835 2.507806 -0.521853 25 1 0 -3.340341 1.536694 1.510794 26 1 0 -2.743086 0.164543 2.150058 27 1 0 -5.391060 -0.578398 -0.327200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3758505 0.2799758 0.2488242 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.0052682502 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.476088473 A.U. after 12 cycles Convg = 0.9570D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002157401 RMS 0.000515366 Step number 29 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.40D-01 RLast= 3.88D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00163 0.00426 0.00720 0.00907 Eigenvalues --- 0.01891 0.01905 0.01953 0.01991 0.02005 Eigenvalues --- 0.02024 0.02046 0.02066 0.02383 0.02766 Eigenvalues --- 0.03218 0.03605 0.03927 0.04216 0.04288 Eigenvalues --- 0.04722 0.05130 0.05692 0.05740 0.06542 Eigenvalues --- 0.09863 0.13075 0.15473 0.15683 0.15956 Eigenvalues --- 0.15998 0.16009 0.16063 0.16166 0.16359 Eigenvalues --- 0.16493 0.17918 0.18053 0.22006 0.22234 Eigenvalues --- 0.22583 0.24031 0.24524 0.24608 0.25875 Eigenvalues --- 0.26523 0.27424 0.30393 0.31266 0.34324 Eigenvalues --- 0.34571 0.35216 0.35684 0.37273 0.38718 Eigenvalues --- 0.40036 0.42334 0.43706 0.43826 0.43876 Eigenvalues --- 0.43975 0.44035 0.44069 0.44205 0.44776 Eigenvalues --- 0.45553 0.53772 0.59228 0.61088 0.63222 Eigenvalues --- 0.66943 0.72822 0.88390 0.98346 1.03059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78787 0.11885 0.09328 Cosine: 0.996 > 0.500 Length: 1.008 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04187897 RMS(Int)= 0.00067772 Iteration 2 RMS(Cart)= 0.00118778 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65368 0.00006 -0.00011 0.00000 -0.00011 2.65357 R2 2.61564 0.00006 0.00023 -0.00025 -0.00002 2.61562 R3 2.05205 -0.00039 -0.00007 0.00006 -0.00001 2.05204 R4 2.61158 0.00011 0.00018 -0.00040 -0.00022 2.61136 R5 2.05574 -0.00042 -0.00008 0.00005 -0.00003 2.05571 R6 2.66812 0.00016 -0.00031 0.00087 0.00055 2.66867 R7 2.05102 -0.00027 -0.00005 -0.00030 -0.00034 2.05068 R8 2.67672 0.00005 -0.00002 0.00000 -0.00002 2.67671 R9 2.05695 -0.00044 0.00000 -0.00005 -0.00005 2.05690 R10 2.88783 0.00078 -0.00066 0.00198 0.00132 2.88915 R11 2.89468 0.00020 -0.00002 0.00034 0.00032 2.89500 R12 2.07505 -0.00103 -0.00036 -0.00054 -0.00090 2.07415 R13 2.07076 0.00039 -0.00016 -0.00071 -0.00087 2.06989 R14 2.70811 0.00041 -0.00016 0.00092 0.00075 2.70886 R15 2.79393 -0.00205 0.00067 -0.00109 -0.00042 2.79351 R16 2.56850 -0.00061 0.00004 -0.00015 -0.00011 2.56839 R17 2.89146 0.00152 0.00191 0.00009 0.00199 2.89345 R18 2.77271 -0.00089 -0.00004 -0.00302 -0.00306 2.76965 R19 2.07464 0.00008 0.00024 0.00025 0.00049 2.07513 R20 2.33246 0.00135 -0.00017 0.00085 0.00068 2.33314 R21 2.56524 0.00040 -0.00074 0.00048 -0.00026 2.56497 R22 2.29262 -0.00068 0.00017 -0.00002 0.00015 2.29276 R23 1.90441 -0.00033 0.00003 0.00011 0.00014 1.90455 R24 1.91392 -0.00017 0.00011 0.00016 0.00027 1.91419 R25 1.92366 -0.00012 -0.00002 -0.00026 -0.00028 1.92338 R26 1.92825 -0.00046 0.00001 -0.00052 -0.00051 1.92774 R27 1.84442 -0.00026 0.00045 -0.00015 0.00030 1.84472 A1 2.07336 -0.00009 0.00006 0.00003 0.00009 2.07345 A2 2.10632 0.00001 0.00008 -0.00014 -0.00006 2.10626 A3 2.10350 0.00008 -0.00014 0.00011 -0.00003 2.10347 A4 2.10688 0.00017 -0.00022 0.00018 -0.00004 2.10684 A5 2.09414 -0.00005 0.00002 0.00013 0.00015 2.09429 A6 2.08216 -0.00012 0.00019 -0.00030 -0.00011 2.08205 A7 2.13748 -0.00004 0.00006 0.00031 0.00037 2.13785 A8 2.06865 0.00025 -0.00066 -0.00004 -0.00070 2.06796 A9 2.07697 -0.00021 0.00060 -0.00030 0.00029 2.07726 A10 2.11664 0.00002 0.00006 0.00003 0.00009 2.11673 A11 2.09993 -0.00012 -0.00012 -0.00002 -0.00014 2.09979 A12 2.06658 0.00010 0.00003 0.00003 0.00006 2.06664 A13 1.96143 -0.00035 -0.00240 -0.00095 -0.00336 1.95807 A14 1.91690 -0.00003 0.00034 -0.00404 -0.00372 1.91318 A15 1.90842 0.00022 -0.00043 -0.00018 -0.00060 1.90782 A16 1.89782 0.00028 0.00210 -0.00400 -0.00192 1.89590 A17 1.92142 -0.00016 0.00092 0.00414 0.00507 1.92649 A18 1.85480 0.00007 -0.00042 0.00534 0.00493 1.85973 A19 2.06364 0.00013 -0.00004 -0.00077 -0.00081 2.06283 A20 2.11304 -0.00137 -0.00011 0.00202 0.00191 2.11496 A21 2.10640 0.00124 0.00014 -0.00126 -0.00113 2.10527 A22 2.06815 -0.00020 0.00006 0.00030 0.00035 2.06850 A23 2.08681 -0.00015 -0.00016 -0.00017 -0.00033 2.08648 A24 2.12821 0.00036 0.00011 -0.00015 -0.00005 2.12816 A25 1.93576 -0.00058 0.00102 -0.00350 -0.00249 1.93326 A26 1.92310 0.00028 -0.00197 0.00372 0.00175 1.92485 A27 1.87626 -0.00002 0.00035 -0.00502 -0.00468 1.87158 A28 2.00438 0.00063 0.00046 0.00584 0.00630 2.01067 A29 1.85347 0.00008 0.00033 -0.00211 -0.00180 1.85167 A30 1.86383 -0.00042 -0.00014 0.00021 0.00007 1.86390 A31 2.07550 -0.00120 0.00145 0.00263 0.00408 2.07958 A32 2.07666 -0.00025 -0.00077 -0.00382 -0.00459 2.07206 A33 2.13044 0.00147 -0.00070 0.00103 0.00033 2.13077 A34 1.95293 -0.00065 -0.00284 0.00560 0.00275 1.95568 A35 2.19833 0.00216 0.00265 -0.00390 -0.00126 2.19707 A36 2.13175 -0.00152 0.00014 -0.00180 -0.00167 2.13008 A37 2.09717 0.00013 -0.00035 0.00010 -0.00030 2.09687 A38 2.06948 -0.00046 0.00008 -0.00138 -0.00135 2.06813 A39 2.11429 0.00031 0.00026 0.00023 0.00045 2.11474 A40 1.91509 0.00015 0.00070 0.00050 0.00120 1.91629 A41 1.91302 -0.00003 -0.00075 0.00165 0.00090 1.91392 A42 1.84911 -0.00004 0.00023 -0.00007 0.00017 1.84928 A43 1.84885 -0.00022 0.00195 -0.00323 -0.00128 1.84758 D1 -0.01081 0.00003 -0.00035 0.00164 0.00130 -0.00952 D2 3.13370 0.00003 0.00060 0.00007 0.00067 3.13437 D3 3.13395 0.00002 0.00050 -0.00096 -0.00046 3.13348 D4 -0.00472 0.00001 0.00144 -0.00254 -0.00110 -0.00582 D5 0.00999 -0.00007 -0.00008 -0.00100 -0.00108 0.00891 D6 3.13793 0.00009 -0.00031 -0.00370 -0.00401 3.13392 D7 -3.13477 -0.00005 -0.00092 0.00160 0.00068 -3.13409 D8 -0.00683 0.00010 -0.00115 -0.00110 -0.00225 -0.00908 D9 -0.00411 0.00002 -0.00006 0.00036 0.00030 -0.00381 D10 -3.13581 -0.00002 0.00167 -0.00390 -0.00223 -3.13804 D11 3.13458 0.00003 -0.00100 0.00193 0.00093 3.13551 D12 0.00288 -0.00001 0.00073 -0.00233 -0.00160 0.00128 D13 0.00551 0.00004 0.00088 -0.00159 -0.00071 0.00481 D14 3.13195 0.00024 0.00017 -0.00285 -0.00268 3.12927 D15 -3.12236 -0.00012 0.00112 0.00112 0.00224 -3.12012 D16 0.00408 0.00008 0.00040 -0.00014 0.00026 0.00434 D17 0.01959 -0.00005 0.00086 -0.00295 -0.00208 0.01750 D18 -3.12869 -0.00001 0.00113 -0.00718 -0.00605 -3.13474 D19 -3.13172 -0.00001 -0.00083 0.00123 0.00040 -3.13132 D20 0.00319 0.00003 -0.00057 -0.00300 -0.00357 -0.00037 D21 2.61286 -0.00022 0.00579 0.01781 0.02361 2.63647 D22 -1.43125 0.00038 0.00567 0.02570 0.03137 -1.39988 D23 0.59361 0.00001 0.00465 0.02510 0.02975 0.62336 D24 0.49779 -0.00032 0.00450 0.02636 0.03086 0.52865 D25 2.73686 0.00028 0.00437 0.03425 0.03862 2.77548 D26 -1.52146 -0.00008 0.00336 0.03365 0.03700 -1.48446 D27 -1.53116 -0.00050 0.00505 0.02232 0.02738 -1.50378 D28 0.70792 0.00009 0.00492 0.03021 0.03513 0.74305 D29 2.73278 -0.00027 0.00391 0.02961 0.03351 2.76629 D30 2.96447 -0.00063 -0.01747 -0.03639 -0.05386 2.91061 D31 -0.21308 -0.00019 -0.01801 -0.04134 -0.05936 -0.27244 D32 -1.19275 -0.00071 -0.01716 -0.04489 -0.06205 -1.25480 D33 1.91288 -0.00026 -0.01771 -0.04985 -0.06755 1.84534 D34 0.83266 -0.00056 -0.01592 -0.03847 -0.05439 0.77826 D35 -2.34490 -0.00011 -0.01647 -0.04342 -0.05989 -2.40479 D36 -0.01995 0.00002 -0.00124 0.00350 0.00225 -0.01770 D37 3.12849 -0.00003 -0.00152 0.00783 0.00632 3.13481 D38 3.13674 -0.00015 -0.00053 0.00472 0.00419 3.14093 D39 0.00200 -0.00020 -0.00080 0.00905 0.00825 0.01025 D40 0.08121 -0.00048 0.00727 -0.00815 -0.00088 0.08032 D41 -3.02327 -0.00090 0.00783 -0.00293 0.00491 -3.01836 D42 -3.07591 -0.00029 0.00653 -0.00943 -0.00290 -3.07881 D43 0.10280 -0.00071 0.00710 -0.00421 0.00289 0.10569 D44 0.02895 -0.00013 -0.00202 0.01531 0.01329 0.04224 D45 3.09950 -0.00047 -0.00220 -0.00145 -0.00365 3.09585 D46 -3.11957 -0.00008 -0.00175 0.01093 0.00919 -3.11038 D47 -0.04902 -0.00042 -0.00192 -0.00583 -0.00775 -0.05677 D48 2.80040 0.00032 0.01285 -0.05290 -0.04006 2.76033 D49 -0.36146 -0.00012 0.01042 -0.05860 -0.04818 -0.40964 D50 0.60603 -0.00007 0.01429 -0.05971 -0.04542 0.56060 D51 -2.55582 -0.00052 0.01186 -0.06541 -0.05354 -2.60937 D52 -1.44946 0.00004 0.01398 -0.06188 -0.04790 -1.49736 D53 1.67187 -0.00041 0.01155 -0.06758 -0.05602 1.61585 D54 3.01308 -0.00012 0.00607 -0.00528 0.00078 3.01386 D55 -1.24641 -0.00011 0.00632 -0.00413 0.00219 -1.24422 D56 -1.06919 -0.00018 0.00618 -0.00228 0.00390 -1.06529 D57 0.95451 -0.00017 0.00643 -0.00113 0.00531 0.95982 D58 0.98043 -0.00001 0.00676 -0.00138 0.00538 0.98581 D59 3.00413 0.00001 0.00701 -0.00023 0.00678 3.01091 D60 3.10539 -0.00030 -0.00167 -0.00433 -0.00601 3.09939 D61 -0.01683 0.00007 0.00058 0.00116 0.00175 -0.01508 Item Value Threshold Converged? Maximum Force 0.002157 0.002500 YES RMS Force 0.000515 0.001667 YES Maximum Displacement 0.161584 0.010000 NO RMS Displacement 0.041835 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404209 0.000000 3 C 1.384126 2.400058 0.000000 4 C 2.421463 1.381870 2.776925 0.000000 5 C 4.342011 5.212249 2.960211 5.043771 0.000000 6 C 2.451530 2.819464 1.412198 2.449459 2.595860 7 C 2.834507 2.438952 2.441680 1.416452 3.916153 8 C 5.840847 6.637548 4.460410 6.313889 1.528872 9 C 3.801009 4.297666 2.518147 3.811678 1.531969 10 C 6.736933 7.699779 5.381692 7.533551 2.518327 11 N 4.193178 3.667280 3.701431 2.398392 4.435903 12 N 6.307701 7.028637 4.997777 6.659493 2.457501 13 O 7.952447 8.896711 6.595216 8.679019 3.692686 14 O 4.822387 5.067404 3.643049 4.283516 2.385180 15 O 6.658540 7.714147 5.373791 7.689658 2.860903 16 H 1.085894 2.169568 2.149780 3.405842 4.945146 17 H 2.163898 1.087834 3.388454 2.136339 6.270535 18 H 2.127469 3.379068 1.085173 3.861971 2.552835 19 H 3.409273 2.147664 3.865386 1.088463 6.014420 20 H 4.354375 5.331540 3.039837 5.305825 1.097594 21 H 4.053343 5.063723 2.758635 5.103317 1.095340 22 H 6.233931 6.860096 4.867500 6.343589 2.130281 23 H 4.762955 3.965593 4.499361 2.589334 5.443631 24 H 4.776830 4.479299 4.016918 3.310406 4.018005 25 H 7.304027 7.983423 5.985916 7.535251 3.342956 26 H 6.332154 7.180052 5.079995 6.985977 2.750623 27 H 8.529739 9.543496 7.196261 9.400807 4.370057 6 7 8 9 10 6 C 0.000000 7 C 1.433467 0.000000 8 C 3.903178 5.053664 0.000000 9 C 1.478263 2.529609 2.540374 0.000000 10 C 5.086433 6.340406 1.531149 3.826315 0.000000 11 N 2.441953 1.359133 5.249962 2.907835 6.629567 12 N 4.407906 5.427505 1.465638 3.174899 2.530559 13 O 6.242869 7.443137 2.397358 4.919841 1.357326 14 O 2.376653 2.872885 2.743768 1.234645 4.107307 15 O 5.289960 6.600151 2.448300 4.207945 1.213277 16 H 3.432327 3.920371 6.454392 4.667441 7.184607 17 H 3.907277 3.417996 7.709933 5.385494 8.744428 18 H 2.158398 3.425847 4.051269 2.722285 4.734338 19 H 3.431047 2.158275 7.203002 4.683504 8.475802 20 H 2.947486 4.291521 2.160775 2.150767 2.552914 21 H 2.787168 4.158185 2.155172 2.171499 2.973952 22 H 4.045349 4.989154 1.098112 2.571912 2.117172 23 H 3.352840 2.058802 6.230529 3.915273 7.616484 24 H 2.621678 2.046202 4.587267 2.524645 5.979136 25 H 5.316762 6.254172 2.048031 4.005884 2.759456 26 H 4.752185 5.873259 2.048108 3.707646 2.714950 27 H 6.952399 8.198137 3.223962 5.674016 1.876007 11 12 13 14 15 11 N 0.000000 12 N 5.537216 0.000000 13 O 7.614458 2.759870 0.000000 14 O 2.642307 3.278636 5.029750 0.000000 15 O 7.030037 3.631488 2.249869 4.647932 0.000000 16 H 5.278990 6.930304 8.396504 5.766626 6.990072 17 H 4.533343 8.075881 9.946759 6.135352 8.716238 18 H 4.590327 4.666098 5.951117 3.948193 4.617918 19 H 2.614251 7.491833 9.590986 4.952896 8.670946 20 H 4.917955 3.376323 3.889198 2.999094 2.399629 21 H 4.871457 2.573275 4.010730 3.186995 3.306113 22 H 4.930467 2.069771 2.828569 2.289955 2.942539 23 H 1.007844 6.466860 8.579463 3.575944 8.016721 24 H 1.012946 4.884967 6.885839 1.877007 6.467058 25 H 6.205675 1.017809 2.518603 3.870096 3.963507 26 H 6.163856 1.020115 2.848806 4.069214 3.713785 27 H 8.423065 3.710209 0.976182 5.836621 2.269628 16 17 18 19 20 16 H 0.000000 17 H 2.502116 0.000000 18 H 2.453224 4.278851 0.000000 19 H 4.307107 2.463443 4.950430 0.000000 20 H 4.837870 6.350110 2.467286 6.305949 0.000000 21 H 4.513147 6.067313 2.161927 6.121049 1.757725 22 H 6.961497 7.947282 4.643011 7.135566 2.631039 23 H 5.831804 4.653773 5.458715 2.365436 5.904401 24 H 5.848968 5.419192 4.738102 3.622653 4.562905 25 H 7.942866 9.037075 5.660705 8.317017 4.166415 26 H 6.821750 8.185016 4.601984 7.874340 3.599322 27 H 8.895382 10.576753 6.467992 10.339427 4.362721 21 22 23 24 25 21 H 0.000000 22 H 3.016377 0.000000 23 H 5.859512 5.859707 0.000000 24 H 4.604664 4.129053 1.760244 0.000000 25 H 3.559432 2.331772 7.093275 5.454620 0.000000 26 H 2.469764 2.924206 7.104039 5.623395 1.627087 27 H 4.665548 3.629137 9.395220 7.709207 3.480287 26 27 26 H 0.000000 27 H 3.696718 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989221 -2.009845 0.307395 2 6 0 4.112580 -1.172008 0.218532 3 6 0 1.729073 -1.451069 0.182480 4 6 0 3.965792 0.184396 -0.000983 5 6 0 -1.041398 -0.421736 0.015701 6 6 0 1.530026 -0.071040 -0.041582 7 6 0 2.685022 0.771336 -0.147496 8 6 0 -2.343580 0.367676 0.152077 9 6 0 0.171104 0.492658 -0.185923 10 6 0 -3.532353 -0.454515 -0.353134 11 7 0 2.581877 2.108111 -0.370288 12 7 0 -2.480424 0.890731 1.514348 13 8 0 -4.709193 -0.020922 0.165881 14 8 0 -0.020059 1.669104 -0.508074 15 8 0 -3.477312 -1.371249 -1.145985 16 1 0 3.105462 -3.076812 0.472428 17 1 0 5.111874 -1.589580 0.320652 18 1 0 0.864773 -2.104300 0.244736 19 1 0 4.841251 0.827260 -0.072031 20 1 0 -1.112171 -1.104159 -0.841039 21 1 0 -0.903105 -1.048457 0.903319 22 1 0 -2.268764 1.236477 -0.515335 23 1 0 3.412519 2.670647 -0.466914 24 1 0 1.660720 2.504637 -0.512753 25 1 0 -3.284070 1.513206 1.565466 26 1 0 -2.677930 0.124356 2.158006 27 1 0 -5.401134 -0.575747 -0.241940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3798961 0.2792616 0.2492016 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.0610683840 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.476221532 A.U. after 13 cycles Convg = 0.2593D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002250969 RMS 0.000496970 Step number 30 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 2.15D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00023 0.00156 0.00429 0.00641 0.00897 Eigenvalues --- 0.01894 0.01903 0.01953 0.01999 0.02010 Eigenvalues --- 0.02026 0.02048 0.02073 0.02435 0.02775 Eigenvalues --- 0.03235 0.03488 0.03997 0.04236 0.04262 Eigenvalues --- 0.04541 0.05006 0.05424 0.05784 0.06498 Eigenvalues --- 0.09828 0.13019 0.15305 0.15662 0.15925 Eigenvalues --- 0.16001 0.16009 0.16070 0.16167 0.16261 Eigenvalues --- 0.16742 0.17801 0.18843 0.22009 0.22187 Eigenvalues --- 0.22593 0.24482 0.24546 0.25193 0.25524 Eigenvalues --- 0.26635 0.27599 0.30331 0.31144 0.33857 Eigenvalues --- 0.34514 0.35085 0.35603 0.37325 0.38917 Eigenvalues --- 0.39644 0.42135 0.43551 0.43719 0.43828 Eigenvalues --- 0.43952 0.44002 0.44043 0.44076 0.44282 Eigenvalues --- 0.44827 0.48450 0.59206 0.61018 0.63050 Eigenvalues --- 0.66731 0.72661 0.87736 0.96006 0.99975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.183 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.02393 -0.81599 -0.11257 -0.09537 Cosine: 0.977 > 0.500 Length: 1.129 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.06288732 RMS(Int)= 0.00440411 Iteration 2 RMS(Cart)= 0.00521418 RMS(Int)= 0.00006192 Iteration 3 RMS(Cart)= 0.00003646 RMS(Int)= 0.00005652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65357 0.00011 -0.00001 0.00010 0.00010 2.65367 R2 2.61562 0.00001 -0.00024 0.00013 -0.00011 2.61551 R3 2.05204 -0.00039 0.00005 -0.00077 -0.00072 2.05132 R4 2.61136 0.00019 -0.00040 0.00045 0.00006 2.61141 R5 2.05571 -0.00041 0.00004 -0.00078 -0.00074 2.05497 R6 2.66867 -0.00011 0.00086 -0.00015 0.00071 2.66938 R7 2.05068 -0.00013 -0.00031 -0.00058 -0.00090 2.04978 R8 2.67671 0.00006 0.00000 -0.00000 -0.00000 2.67670 R9 2.05690 -0.00043 -0.00006 -0.00079 -0.00085 2.05604 R10 2.88915 0.00062 0.00203 0.00171 0.00374 2.89288 R11 2.89500 0.00027 0.00037 0.00169 0.00206 2.89706 R12 2.07415 -0.00057 -0.00057 -0.00054 -0.00111 2.07304 R13 2.06989 0.00045 -0.00073 0.00012 -0.00062 2.06928 R14 2.70886 0.00032 0.00092 0.00000 0.00092 2.70979 R15 2.79351 -0.00225 -0.00108 -0.00369 -0.00478 2.78873 R16 2.56839 -0.00058 -0.00016 -0.00058 -0.00074 2.56765 R17 2.89345 0.00085 0.00022 0.00240 0.00263 2.89608 R18 2.76965 -0.00066 -0.00313 -0.00569 -0.00882 2.76084 R19 2.07513 0.00002 0.00026 0.00084 0.00110 2.07623 R20 2.33314 0.00109 0.00086 0.00055 0.00141 2.33455 R21 2.56497 0.00048 0.00044 -0.00008 0.00036 2.56534 R22 2.29276 -0.00075 -0.00001 0.00041 0.00039 2.29316 R23 1.90455 -0.00039 0.00011 -0.00060 -0.00049 1.90405 R24 1.91419 -0.00022 0.00017 -0.00017 0.00000 1.91420 R25 1.92338 -0.00007 -0.00027 -0.00045 -0.00071 1.92266 R26 1.92774 -0.00030 -0.00053 -0.00069 -0.00122 1.92652 R27 1.84472 -0.00037 -0.00012 -0.00009 -0.00020 1.84451 A1 2.07345 -0.00011 0.00004 -0.00005 -0.00001 2.07344 A2 2.10626 0.00004 -0.00013 -0.00004 -0.00018 2.10608 A3 2.10347 0.00007 0.00011 0.00009 0.00019 2.10366 A4 2.10684 0.00015 0.00017 0.00011 0.00027 2.10711 A5 2.09429 -0.00006 0.00013 -0.00016 -0.00003 2.09426 A6 2.08205 -0.00009 -0.00029 0.00005 -0.00025 2.08181 A7 2.13785 -0.00006 0.00032 -0.00022 0.00009 2.13794 A8 2.06796 0.00034 -0.00009 0.00032 0.00023 2.06819 A9 2.07726 -0.00028 -0.00026 -0.00006 -0.00032 2.07694 A10 2.11673 0.00001 0.00004 -0.00009 -0.00006 2.11667 A11 2.09979 -0.00010 -0.00003 -0.00049 -0.00053 2.09926 A12 2.06664 0.00009 0.00004 0.00057 0.00060 2.06724 A13 1.95807 -0.00024 -0.00114 -0.00211 -0.00328 1.95479 A14 1.91318 0.00011 -0.00413 -0.00036 -0.00452 1.90866 A15 1.90782 0.00025 -0.00019 -0.00072 -0.00090 1.90693 A16 1.89590 0.00013 -0.00402 0.00051 -0.00356 1.89234 A17 1.92649 -0.00012 0.00432 0.00062 0.00493 1.93142 A18 1.85973 -0.00012 0.00546 0.00229 0.00776 1.86749 A19 2.06283 0.00031 -0.00079 0.00047 -0.00032 2.06251 A20 2.11496 -0.00190 0.00205 -0.00259 -0.00054 2.11441 A21 2.10527 0.00160 -0.00128 0.00209 0.00081 2.10608 A22 2.06850 -0.00030 0.00030 -0.00022 0.00008 2.06857 A23 2.08648 -0.00012 -0.00018 0.00017 -0.00001 2.08647 A24 2.12816 0.00042 -0.00015 0.00010 -0.00006 2.12810 A25 1.93326 -0.00038 -0.00356 -0.00388 -0.00759 1.92567 A26 1.92485 0.00006 0.00369 -0.00050 0.00319 1.92804 A27 1.87158 0.00008 -0.00514 -0.00617 -0.01139 1.86019 A28 2.01067 0.00050 0.00597 0.01235 0.01833 2.02900 A29 1.85167 -0.00006 -0.00215 -0.00517 -0.00747 1.84421 A30 1.86390 -0.00022 0.00028 0.00210 0.00242 1.86632 A31 2.07958 -0.00179 0.00279 -0.00162 0.00117 2.08075 A32 2.07206 0.00043 -0.00398 0.00161 -0.00237 2.06969 A33 2.13077 0.00137 0.00100 0.00026 0.00126 2.13203 A34 1.95568 -0.00088 0.00563 0.00323 0.00882 1.96450 A35 2.19707 0.00172 -0.00397 -0.00232 -0.00632 2.19075 A36 2.13008 -0.00084 -0.00179 -0.00113 -0.00296 2.12712 A37 2.09687 0.00010 0.00003 -0.00050 -0.00080 2.09608 A38 2.06813 -0.00036 -0.00146 -0.00124 -0.00303 2.06510 A39 2.11474 0.00022 0.00021 -0.00034 -0.00046 2.11428 A40 1.91629 0.00007 0.00060 0.00219 0.00278 1.91908 A41 1.91392 0.00002 0.00164 0.00097 0.00261 1.91653 A42 1.84928 -0.00006 -0.00005 -0.00131 -0.00136 1.84792 A43 1.84758 -0.00019 -0.00317 -0.00110 -0.00427 1.84331 D1 -0.00952 -0.00001 0.00168 -0.00070 0.00098 -0.00853 D2 3.13437 0.00001 0.00013 0.00226 0.00239 3.13676 D3 3.13348 0.00002 -0.00092 0.00072 -0.00020 3.13329 D4 -0.00582 0.00004 -0.00247 0.00368 0.00121 -0.00461 D5 0.00891 -0.00004 -0.00104 -0.00164 -0.00268 0.00623 D6 3.13392 0.00015 -0.00378 0.00119 -0.00259 3.13133 D7 -3.13409 -0.00007 0.00155 -0.00306 -0.00150 -3.13559 D8 -0.00908 0.00011 -0.00119 -0.00023 -0.00141 -0.01049 D9 -0.00381 0.00003 0.00037 0.00182 0.00219 -0.00162 D10 -3.13804 0.00006 -0.00387 0.00503 0.00116 -3.13688 D11 3.13551 0.00001 0.00190 -0.00111 0.00079 3.13630 D12 0.00128 0.00004 -0.00233 0.00210 -0.00024 0.00104 D13 0.00481 0.00008 -0.00159 0.00276 0.00118 0.00598 D14 3.12927 0.00025 -0.00291 0.00068 -0.00223 3.12704 D15 -3.12012 -0.00012 0.00117 -0.00008 0.00109 -3.11904 D16 0.00434 0.00006 -0.00016 -0.00216 -0.00232 0.00202 D17 0.01750 -0.00000 -0.00299 -0.00064 -0.00363 0.01387 D18 -3.13474 0.00015 -0.00729 0.00471 -0.00258 -3.13732 D19 -3.13132 -0.00003 0.00117 -0.00380 -0.00263 -3.13394 D20 -0.00037 0.00012 -0.00313 0.00155 -0.00158 -0.00195 D21 2.63647 -0.00023 0.01857 -0.01846 0.00017 2.63664 D22 -1.39988 0.00018 0.02658 -0.00555 0.02103 -1.37885 D23 0.62336 -0.00001 0.02597 -0.00678 0.01916 0.64253 D24 0.52865 -0.00031 0.02728 -0.01747 0.00985 0.53850 D25 2.77548 0.00009 0.03529 -0.00456 0.03071 2.80619 D26 -1.48446 -0.00009 0.03468 -0.00579 0.02885 -1.45562 D27 -1.50378 -0.00037 0.02316 -0.01962 0.00360 -1.50018 D28 0.74305 0.00003 0.03117 -0.00670 0.02446 0.76751 D29 2.76629 -0.00015 0.03056 -0.00794 0.02259 2.78889 D30 2.91061 -0.00052 -0.03828 -0.00997 -0.04827 2.86234 D31 -0.27244 -0.00002 -0.04338 -0.00304 -0.04643 -0.31887 D32 -1.25480 -0.00046 -0.04699 -0.01143 -0.05842 -1.31322 D33 1.84534 0.00004 -0.05208 -0.00450 -0.05657 1.78876 D34 0.77826 -0.00059 -0.04034 -0.00803 -0.04836 0.72990 D35 -2.40479 -0.00009 -0.04543 -0.00109 -0.04652 -2.45130 D36 -0.01770 -0.00005 0.00353 -0.00158 0.00195 -0.01575 D37 3.13481 -0.00020 0.00794 -0.00707 0.00087 3.13569 D38 3.14093 -0.00019 0.00482 0.00054 0.00535 -3.13691 D39 0.01025 -0.00034 0.00923 -0.00495 0.00428 0.01453 D40 0.08032 -0.00043 -0.00798 -0.00422 -0.01220 0.06813 D41 -3.01836 -0.00092 -0.00260 -0.01143 -0.01402 -3.03238 D42 -3.07881 -0.00027 -0.00933 -0.00637 -0.01570 -3.09451 D43 0.10569 -0.00076 -0.00395 -0.01358 -0.01752 0.08817 D44 0.04224 -0.00019 0.01554 0.00624 0.02176 0.06399 D45 3.09585 -0.00067 -0.00167 -0.02038 -0.02203 3.07382 D46 -3.11038 -0.00004 0.01109 0.01177 0.02284 -3.08754 D47 -0.05677 -0.00052 -0.00612 -0.01484 -0.02094 -0.07771 D48 2.76033 0.00006 -0.05339 -0.09367 -0.14709 2.61324 D49 -0.40964 -0.00014 -0.05929 -0.10223 -0.16155 -0.57119 D50 0.56060 -0.00009 -0.06023 -0.09966 -0.15990 0.40071 D51 -2.60937 -0.00029 -0.06612 -0.10823 -0.17436 -2.78373 D52 -1.49736 -0.00007 -0.06254 -0.10585 -0.16835 -1.66571 D53 1.61585 -0.00027 -0.06844 -0.11441 -0.18281 1.43304 D54 3.01386 -0.00008 -0.00500 -0.01529 -0.02036 2.99350 D55 -1.24422 -0.00010 -0.00378 -0.01506 -0.01889 -1.26311 D56 -1.06529 -0.00015 -0.00197 -0.01110 -0.01304 -1.07832 D57 0.95982 -0.00017 -0.00074 -0.01087 -0.01157 0.94825 D58 0.98581 -0.00008 -0.00098 -0.00889 -0.00985 0.97596 D59 3.01091 -0.00010 0.00025 -0.00866 -0.00839 3.00253 D60 3.09939 -0.00019 -0.00447 -0.01015 -0.01463 3.08476 D61 -0.01508 -0.00004 0.00123 -0.00194 -0.00070 -0.01577 Item Value Threshold Converged? Maximum Force 0.002251 0.002500 YES RMS Force 0.000497 0.001667 YES Maximum Displacement 0.416590 0.010000 NO RMS Displacement 0.062903 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404260 0.000000 3 C 1.384067 2.400042 0.000000 4 C 2.421721 1.381900 2.777269 0.000000 5 C 4.340644 5.211628 2.958802 5.044235 0.000000 6 C 2.451872 2.819715 1.412574 2.449936 2.595531 7 C 2.834815 2.438934 2.442188 1.416451 3.917071 8 C 5.830246 6.627838 4.450838 6.306571 1.530849 9 C 3.798618 4.295359 2.515870 3.810044 1.533058 10 C 6.741977 7.702367 5.385755 7.533181 2.514474 11 N 4.193100 3.666914 3.701595 2.398049 4.437564 12 N 6.252912 6.977951 4.948679 6.619224 2.458074 13 O 7.885976 8.848568 6.536877 8.657446 3.663879 14 O 4.822268 5.067058 3.642934 4.283233 2.385117 15 O 6.745477 7.774274 5.450706 7.714594 2.884570 16 H 1.085512 2.169188 2.149524 3.405616 4.943240 17 H 2.163599 1.087442 3.388056 2.135891 6.269495 18 H 2.127169 3.378704 1.084698 3.861825 2.550238 19 H 3.408849 2.146994 3.865280 1.088012 6.015150 20 H 4.403161 5.367787 3.088506 5.327223 1.097008 21 H 4.021925 5.044206 2.725754 5.096348 1.095014 22 H 6.228807 6.853583 4.862356 6.336097 2.123810 23 H 4.762099 3.964713 4.498625 2.588572 5.444520 24 H 4.774396 4.476977 4.014626 3.308550 4.018243 25 H 7.248030 7.927081 5.937347 7.485783 3.343172 26 H 6.279994 7.134540 5.035095 6.953929 2.761814 27 H 8.481263 9.507561 7.153493 9.383015 4.344067 6 7 8 9 10 6 C 0.000000 7 C 1.433957 0.000000 8 C 3.896091 5.048220 0.000000 9 C 1.475735 2.528407 2.540115 0.000000 10 C 5.085534 6.338155 1.532539 3.823397 0.000000 11 N 2.442008 1.358743 5.247675 2.907718 6.623923 12 N 4.371589 5.395883 1.460972 3.161543 2.542423 13 O 6.220021 7.438154 2.405765 4.923602 1.357518 14 O 2.375837 2.872557 2.746713 1.235391 4.099471 15 O 5.315398 6.603495 2.445851 4.199026 1.213486 16 H 3.432402 3.920303 6.442839 4.664891 7.192143 17 H 3.907136 3.417527 7.699359 5.382793 8.747335 18 H 2.158146 3.425842 4.041428 2.719967 4.741283 19 H 3.431367 2.158282 7.196508 4.682193 8.474229 20 H 2.969805 4.303112 2.158761 2.148648 2.544196 21 H 2.776749 4.157890 2.156008 2.175780 2.966901 22 H 4.037715 4.981220 1.098693 2.565705 2.113079 23 H 3.352125 2.057776 6.229026 3.914218 7.609236 24 H 2.619259 2.044056 4.588528 2.523365 5.969884 25 H 5.275973 6.212859 2.045530 3.987051 2.782352 26 H 4.725101 5.851597 2.045297 3.705037 2.728315 27 H 6.933396 8.191408 3.227877 5.671991 1.873190 11 12 13 14 15 11 N 0.000000 12 N 5.520387 0.000000 13 O 7.640188 2.747910 0.000000 14 O 2.642181 3.280864 5.076177 0.000000 15 O 6.995117 3.665094 2.248381 4.587235 0.000000 16 H 5.278536 6.870733 8.311367 5.766405 7.103475 17 H 4.532553 8.022242 9.892328 6.134622 8.783395 18 H 4.590047 4.616149 5.873724 3.947816 4.725942 19 H 2.614435 7.455301 9.579566 4.952855 8.682570 20 H 4.912367 3.377248 3.862124 2.975460 2.414117 21 H 4.882961 2.584490 3.930435 3.200522 3.373053 22 H 4.921811 2.067977 2.909380 2.282801 2.868795 23 H 1.007582 6.455778 8.611043 3.574673 7.972334 24 H 1.012949 4.886799 6.930920 1.875098 6.404785 25 H 6.174803 1.017430 2.561499 3.861099 3.985543 26 H 6.157976 1.019469 2.764619 4.079847 3.796416 27 H 8.436764 3.710919 0.976073 5.862334 2.262896 16 17 18 19 20 16 H 0.000000 17 H 2.501575 0.000000 18 H 2.453148 4.278197 0.000000 19 H 4.306106 2.462320 4.949827 0.000000 20 H 4.894872 6.387744 2.532118 6.321360 0.000000 21 H 4.474100 6.046431 2.110100 6.118733 1.762064 22 H 6.957420 7.940514 4.639602 7.127804 2.608608 23 H 5.830481 4.652620 5.457386 2.365825 5.893645 24 H 5.846138 5.416585 4.735332 3.621903 4.540637 25 H 7.884052 8.977165 5.615761 8.268867 4.166379 26 H 6.761813 8.135703 4.553043 7.846534 3.617961 27 H 8.833799 10.536279 6.412160 10.328503 4.334356 21 22 23 24 25 21 H 0.000000 22 H 3.014127 0.000000 23 H 5.873390 5.850498 0.000000 24 H 4.622676 4.119747 1.759788 0.000000 25 H 3.571103 2.328506 7.067095 5.442041 0.000000 26 H 2.492156 2.922877 7.104388 5.636240 1.625436 27 H 4.600944 3.678862 9.412235 7.734062 3.524192 26 27 26 H 0.000000 27 H 3.652000 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976658 -2.019772 0.299314 2 6 0 4.103164 -1.184938 0.221972 3 6 0 1.719098 -1.456409 0.169672 4 6 0 3.962244 0.173336 0.010123 5 6 0 -1.046375 -0.423646 -0.030492 6 6 0 1.525421 -0.073737 -0.044980 7 6 0 2.684174 0.765905 -0.137302 8 6 0 -2.339187 0.371233 0.170264 9 6 0 0.171276 0.492769 -0.197145 10 6 0 -3.538247 -0.417732 -0.366824 11 7 0 2.586669 2.104459 -0.349314 12 7 0 -2.440658 0.841729 1.549676 13 8 0 -4.684041 -0.148355 0.309523 14 8 0 -0.016389 1.676338 -0.497374 15 8 0 -3.517268 -1.172330 -1.316924 16 1 0 3.088781 -3.087739 0.458091 17 1 0 5.100234 -1.606384 0.325724 18 1 0 0.852744 -2.107112 0.220514 19 1 0 4.840298 0.812721 -0.052930 20 1 0 -1.137812 -1.045616 -0.929502 21 1 0 -0.905258 -1.103555 0.816187 22 1 0 -2.261219 1.262823 -0.467007 23 1 0 3.419713 2.661115 -0.456053 24 1 0 1.668231 2.499651 -0.511668 25 1 0 -3.225406 1.482812 1.641046 26 1 0 -2.647477 0.057815 2.167754 27 1 0 -5.382675 -0.657141 -0.144092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3756438 0.2786119 0.2508275 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.3208032566 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.476407780 A.U. after 13 cycles Convg = 0.8437D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001334579 RMS 0.000286187 Step number 31 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 4.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00132 0.00429 0.00519 0.00874 Eigenvalues --- 0.01882 0.01902 0.01953 0.01999 0.02009 Eigenvalues --- 0.02026 0.02048 0.02073 0.02443 0.02802 Eigenvalues --- 0.03099 0.03287 0.03994 0.04230 0.04307 Eigenvalues --- 0.04467 0.04928 0.05468 0.05871 0.06512 Eigenvalues --- 0.09807 0.12958 0.15105 0.15657 0.15888 Eigenvalues --- 0.16001 0.16009 0.16066 0.16167 0.16243 Eigenvalues --- 0.16747 0.18158 0.19077 0.21972 0.22087 Eigenvalues --- 0.22592 0.23679 0.24548 0.24616 0.25466 Eigenvalues --- 0.26799 0.27617 0.30296 0.31451 0.33416 Eigenvalues --- 0.34532 0.34989 0.35533 0.37294 0.38647 Eigenvalues --- 0.39390 0.41493 0.42828 0.43709 0.43827 Eigenvalues --- 0.43903 0.43995 0.44053 0.44071 0.44239 Eigenvalues --- 0.44809 0.46972 0.59272 0.61003 0.63086 Eigenvalues --- 0.66693 0.72639 0.86344 0.94837 0.99757 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.130 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17777 0.17502 -0.26248 -0.05718 -0.03314 Cosine: 0.783 > 0.500 Length: 1.102 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03706615 RMS(Int)= 0.00049075 Iteration 2 RMS(Cart)= 0.00098604 RMS(Int)= 0.00003631 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65367 0.00008 0.00003 0.00031 0.00035 2.65401 R2 2.61551 -0.00003 -0.00014 -0.00029 -0.00043 2.61508 R3 2.05132 -0.00012 -0.00009 -0.00053 -0.00062 2.05070 R4 2.61141 0.00008 -0.00016 0.00003 -0.00014 2.61128 R5 2.05497 -0.00014 -0.00010 -0.00055 -0.00065 2.05432 R6 2.66938 -0.00004 0.00047 0.00074 0.00122 2.67059 R7 2.04978 0.00001 -0.00025 -0.00054 -0.00079 2.04899 R8 2.67670 0.00005 0.00001 0.00015 0.00015 2.67686 R9 2.05604 -0.00014 -0.00016 -0.00062 -0.00078 2.05526 R10 2.89288 0.00076 0.00136 0.00205 0.00341 2.89630 R11 2.89706 0.00010 0.00044 0.00137 0.00182 2.89887 R12 2.07304 -0.00010 -0.00036 -0.00036 -0.00073 2.07232 R13 2.06928 0.00034 -0.00035 -0.00001 -0.00036 2.06892 R14 2.70979 0.00011 0.00051 0.00041 0.00092 2.71070 R15 2.78873 -0.00094 -0.00129 -0.00446 -0.00575 2.78299 R16 2.56765 -0.00018 -0.00018 -0.00071 -0.00090 2.56676 R17 2.89608 -0.00006 0.00027 -0.00124 -0.00097 2.89511 R18 2.76084 0.00021 -0.00256 0.00044 -0.00211 2.75872 R19 2.07623 -0.00015 0.00028 -0.00106 -0.00078 2.07545 R20 2.33455 0.00027 0.00058 0.00118 0.00175 2.33630 R21 2.56534 0.00031 0.00032 0.00189 0.00221 2.56754 R22 2.29316 -0.00100 0.00005 -0.00090 -0.00085 2.29230 R23 1.90405 -0.00008 -0.00005 -0.00038 -0.00043 1.90363 R24 1.91420 -0.00001 0.00005 0.00013 0.00018 1.91438 R25 1.92266 0.00016 -0.00022 0.00020 -0.00002 1.92265 R26 1.92652 0.00006 -0.00040 -0.00007 -0.00047 1.92605 R27 1.84451 -0.00011 -0.00015 -0.00066 -0.00082 1.84369 A1 2.07344 -0.00006 0.00000 -0.00009 -0.00008 2.07335 A2 2.10608 0.00003 -0.00009 -0.00013 -0.00022 2.10586 A3 2.10366 0.00003 0.00009 0.00021 0.00030 2.10397 A4 2.10711 0.00006 0.00014 0.00032 0.00045 2.10757 A5 2.09426 -0.00003 0.00004 -0.00018 -0.00015 2.09411 A6 2.08181 -0.00003 -0.00017 -0.00013 -0.00030 2.08150 A7 2.13794 -0.00000 0.00012 -0.00002 0.00010 2.13804 A8 2.06819 0.00016 0.00011 0.00063 0.00074 2.06893 A9 2.07694 -0.00015 -0.00024 -0.00057 -0.00082 2.07612 A10 2.11667 0.00002 -0.00001 -0.00015 -0.00016 2.11651 A11 2.09926 -0.00003 -0.00008 -0.00025 -0.00033 2.09892 A12 2.06724 0.00002 0.00011 0.00040 0.00050 2.06775 A13 1.95479 -0.00030 -0.00065 -0.00266 -0.00333 1.95146 A14 1.90866 0.00026 -0.00227 0.00319 0.00089 1.90955 A15 1.90693 0.00030 -0.00021 0.00003 -0.00017 1.90676 A16 1.89234 0.00009 -0.00222 0.00096 -0.00128 1.89106 A17 1.93142 -0.00011 0.00222 0.00108 0.00330 1.93472 A18 1.86749 -0.00024 0.00329 -0.00255 0.00075 1.86824 A19 2.06251 0.00014 -0.00033 -0.00004 -0.00038 2.06213 A20 2.11441 -0.00101 0.00064 -0.00145 -0.00080 2.11361 A21 2.10608 0.00086 -0.00033 0.00150 0.00117 2.10725 A22 2.06857 -0.00015 0.00011 -0.00001 0.00010 2.06867 A23 2.08647 -0.00002 -0.00005 0.00057 0.00053 2.08700 A24 2.12810 0.00018 -0.00008 -0.00057 -0.00065 2.12745 A25 1.92567 0.00021 -0.00265 0.00076 -0.00197 1.92370 A26 1.92804 -0.00004 0.00207 -0.00213 -0.00006 1.92798 A27 1.86019 0.00012 -0.00380 0.00453 0.00069 1.86088 A28 2.02900 -0.00028 0.00532 -0.00730 -0.00197 2.02703 A29 1.84421 -0.00010 -0.00212 0.00365 0.00147 1.84568 A30 1.86632 0.00012 0.00040 0.00190 0.00233 1.86864 A31 2.08075 -0.00072 0.00096 0.00014 0.00109 2.08185 A32 2.06969 -0.00011 -0.00167 -0.00146 -0.00314 2.06656 A33 2.13203 0.00083 0.00067 0.00149 0.00215 2.13418 A34 1.96450 -0.00133 0.00370 -0.00717 -0.00351 1.96100 A35 2.19075 0.00092 -0.00256 0.00702 0.00443 2.19518 A36 2.12712 0.00043 -0.00126 0.00073 -0.00057 2.12656 A37 2.09608 0.00002 -0.00008 0.00001 -0.00029 2.09579 A38 2.06510 -0.00018 -0.00104 -0.00201 -0.00328 2.06182 A39 2.11428 0.00013 -0.00005 0.00091 0.00064 2.11491 A40 1.91908 -0.00004 0.00053 0.00003 0.00056 1.91964 A41 1.91653 0.00010 0.00113 0.00254 0.00366 1.92019 A42 1.84792 -0.00006 -0.00031 0.00107 0.00075 1.84867 A43 1.84331 0.00007 -0.00213 -0.00023 -0.00236 1.84094 D1 -0.00853 -0.00000 0.00077 0.00012 0.00089 -0.00765 D2 3.13676 -0.00002 0.00034 -0.00040 -0.00005 3.13670 D3 3.13329 0.00003 -0.00048 0.00081 0.00033 3.13361 D4 -0.00461 0.00001 -0.00090 0.00029 -0.00061 -0.00522 D5 0.00623 -0.00001 -0.00081 -0.00122 -0.00203 0.00420 D6 3.13133 0.00010 -0.00177 0.00112 -0.00065 3.13068 D7 -3.13559 -0.00004 0.00044 -0.00191 -0.00147 -3.13706 D8 -0.01049 0.00007 -0.00053 0.00044 -0.00009 -0.01058 D9 -0.00162 -0.00000 0.00052 0.00109 0.00161 -0.00001 D10 -3.13688 -0.00001 -0.00137 -0.00046 -0.00183 -3.13871 D11 3.13630 0.00002 0.00094 0.00161 0.00254 3.13884 D12 0.00104 0.00001 -0.00095 0.00006 -0.00090 0.00015 D13 0.00598 0.00002 -0.00042 0.00108 0.00066 0.00664 D14 3.12704 0.00013 -0.00141 0.00159 0.00018 3.12722 D15 -3.11904 -0.00009 0.00055 -0.00129 -0.00074 -3.11977 D16 0.00202 0.00002 -0.00044 -0.00078 -0.00122 0.00080 D17 0.01387 0.00001 -0.00174 -0.00120 -0.00294 0.01093 D18 -3.13732 0.00001 -0.00309 -0.00195 -0.00505 3.14081 D19 -3.13394 0.00002 0.00012 0.00032 0.00044 -3.13351 D20 -0.00195 0.00002 -0.00124 -0.00043 -0.00167 -0.00362 D21 2.63664 0.00011 0.00577 0.00506 0.01086 2.64750 D22 -1.37885 -0.00013 0.01237 -0.00575 0.00662 -1.37223 D23 0.64253 0.00006 0.01180 -0.00205 0.00973 0.65226 D24 0.53850 0.00001 0.01056 0.00342 0.01400 0.55250 D25 2.80619 -0.00022 0.01716 -0.00739 0.00976 2.81595 D26 -1.45562 -0.00004 0.01659 -0.00370 0.01287 -1.44274 D27 -1.50018 -0.00002 0.00801 0.00465 0.01269 -1.48750 D28 0.76751 -0.00026 0.01461 -0.00616 0.00845 0.77596 D29 2.78889 -0.00007 0.01404 -0.00247 0.01156 2.80044 D30 2.86234 -0.00027 -0.01972 -0.02690 -0.04663 2.81571 D31 -0.31887 -0.00004 -0.02110 -0.02234 -0.04344 -0.36231 D32 -1.31322 -0.00007 -0.02451 -0.02395 -0.04845 -1.36167 D33 1.78876 0.00016 -0.02588 -0.01939 -0.04527 1.74350 D34 0.72990 -0.00036 -0.02059 -0.02585 -0.04643 0.68347 D35 -2.45130 -0.00014 -0.02196 -0.02129 -0.04325 -2.49455 D36 -0.01575 -0.00002 0.00166 0.00013 0.00180 -0.01395 D37 3.13569 -0.00001 0.00306 0.00090 0.00395 3.13964 D38 -3.13691 -0.00010 0.00264 -0.00033 0.00230 -3.13461 D39 0.01453 -0.00010 0.00403 0.00043 0.00445 0.01898 D40 0.06813 -0.00019 -0.00566 -0.00985 -0.01551 0.05262 D41 -3.03238 -0.00040 -0.00419 -0.01450 -0.01869 -3.05107 D42 -3.09451 -0.00009 -0.00667 -0.00935 -0.01602 -3.11053 D43 0.08817 -0.00030 -0.00520 -0.01400 -0.01920 0.06896 D44 0.06399 -0.00002 0.00949 0.00192 0.01140 0.07539 D45 3.07382 -0.00028 -0.00412 -0.00728 -0.01138 3.06244 D46 -3.08754 -0.00002 0.00809 0.00115 0.00922 -3.07832 D47 -0.07771 -0.00029 -0.00552 -0.00805 -0.01356 -0.09127 D48 2.61324 -0.00028 -0.04612 0.02522 -0.02093 2.59232 D49 -0.57119 0.00001 -0.05059 0.04051 -0.01009 -0.58128 D50 0.40071 -0.00018 -0.05101 0.03357 -0.01745 0.38325 D51 -2.78373 0.00011 -0.05548 0.04886 -0.00662 -2.79034 D52 -1.66571 -0.00009 -0.05313 0.03284 -0.02027 -1.68598 D53 1.43304 0.00020 -0.05759 0.04813 -0.00944 1.42360 D54 2.99350 -0.00001 -0.00617 -0.01726 -0.02346 2.97004 D55 -1.26311 -0.00004 -0.00559 -0.01447 -0.02009 -1.28320 D56 -1.07832 0.00002 -0.00373 -0.02419 -0.02790 -1.10622 D57 0.94825 -0.00001 -0.00314 -0.02140 -0.02452 0.92372 D58 0.97596 -0.00019 -0.00297 -0.02259 -0.02556 0.95040 D59 3.00253 -0.00023 -0.00238 -0.01981 -0.02218 2.98035 D60 3.08476 0.00020 -0.00409 0.01618 0.01208 3.09684 D61 -0.01577 -0.00010 0.00022 0.00135 0.00159 -0.01418 Item Value Threshold Converged? Maximum Force 0.001335 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.137958 0.010000 NO RMS Displacement 0.037118 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404443 0.000000 3 C 1.383839 2.399944 0.000000 4 C 2.422130 1.381828 2.777740 0.000000 5 C 4.338152 5.209939 2.956501 5.043985 0.000000 6 C 2.452303 2.819922 1.413218 2.450497 2.594593 7 C 2.835236 2.438835 2.442882 1.416531 3.917499 8 C 5.815906 6.615264 4.437894 6.297799 1.532654 9 C 3.795677 4.292509 2.513192 3.808171 1.534018 10 C 6.746972 7.706183 5.390252 7.535722 2.513809 11 N 4.193067 3.666645 3.701657 2.398078 4.438396 12 N 6.192534 6.926011 4.895123 6.583440 2.458612 13 O 7.860456 8.826670 6.514725 8.642641 3.657734 14 O 4.822619 5.067467 3.643159 4.284141 2.384547 15 O 6.790481 7.812311 5.490693 7.741566 2.889445 16 H 1.085181 2.168946 2.149228 3.405521 4.940312 17 H 2.163391 1.087098 3.387565 2.135356 6.267346 18 H 2.127081 3.378555 1.084278 3.861882 2.546198 19 H 3.408670 2.146382 3.865336 1.087597 6.015179 20 H 4.445586 5.399142 3.131040 5.345720 1.096624 21 H 3.989626 5.023164 2.692493 5.087625 1.094826 22 H 6.229525 6.853464 4.863295 6.335698 2.125606 23 H 4.762124 3.964708 4.498456 2.588713 5.444618 24 H 4.771713 4.474676 4.011764 3.307096 4.016737 25 H 7.184598 7.866830 5.882675 7.437528 3.342691 26 H 6.225463 7.092134 4.988994 6.931467 2.774192 27 H 8.466495 9.495353 7.140487 9.375358 4.336623 6 7 8 9 10 6 C 0.000000 7 C 1.434443 0.000000 8 C 3.887359 5.042133 0.000000 9 C 1.472695 2.527015 2.539549 0.000000 10 C 5.087181 6.339580 1.532028 3.824692 0.000000 11 N 2.441588 1.358269 5.245373 2.907036 6.622821 12 N 4.339064 5.372303 1.459854 3.155688 2.539484 13 O 6.206498 7.428447 2.403469 4.920511 1.358686 14 O 2.375293 2.873282 2.749189 1.236319 4.096533 15 O 5.338638 6.622046 2.447733 4.208227 1.213035 16 H 3.432689 3.920399 6.426956 4.661913 7.198582 17 H 3.906999 3.417036 7.685634 5.379602 8.751256 18 H 2.157871 3.425885 4.026624 2.716828 4.746761 19 H 3.431745 2.158331 7.188863 4.680695 8.476190 20 H 2.989295 4.313078 2.160715 2.148254 2.548223 21 H 2.765771 4.156185 2.157328 2.178868 2.959602 22 H 4.037030 4.980579 1.098280 2.567935 2.113468 23 H 3.351413 2.056992 6.227195 3.912883 7.607430 24 H 2.615791 2.041761 4.589258 2.520820 5.965628 25 H 5.235866 6.175938 2.044916 3.972169 2.791160 26 H 4.706334 5.843028 2.046629 3.712949 2.718364 27 H 6.925554 8.186623 3.225103 5.670182 1.872278 11 12 13 14 15 11 N 0.000000 12 N 5.516269 0.000000 13 O 7.637512 2.736553 0.000000 14 O 2.642768 3.295685 5.080416 0.000000 15 O 7.000418 3.664358 2.248679 4.580863 0.000000 16 H 5.278183 6.801838 8.281605 5.766658 7.156585 17 H 4.532033 7.965932 9.868038 6.134811 8.824370 18 H 4.589360 4.555844 5.847895 3.946996 4.773005 19 H 2.615174 7.424699 9.566715 4.954201 8.706106 20 H 4.907223 3.378909 3.863534 2.956848 2.424916 21 H 4.891806 2.588476 3.911883 3.211565 3.370247 22 H 4.919786 2.068436 2.917146 2.282418 2.868569 23 H 1.007355 6.455129 8.609497 3.574656 7.975011 24 H 1.013044 4.900773 6.933623 1.873638 6.397147 25 H 6.152723 1.017421 2.572995 3.860327 3.993205 26 H 6.169585 1.019219 2.729026 4.104816 3.792429 27 H 8.436065 3.699000 0.975640 5.865047 2.260886 16 17 18 19 20 16 H 0.000000 17 H 2.501077 0.000000 18 H 2.453541 4.277814 0.000000 19 H 4.305329 2.461267 4.949471 0.000000 20 H 4.944760 6.420539 2.588701 6.334889 0.000000 21 H 4.434622 6.023670 2.057539 6.114004 1.762092 22 H 6.958741 7.940099 4.640866 7.127195 2.605536 23 H 5.830158 4.652573 5.456411 2.367255 5.885254 24 H 5.843134 5.414281 4.731507 3.621956 4.520958 25 H 7.814583 8.911951 5.560110 8.223214 4.168786 26 H 6.694549 8.087816 4.495071 7.829927 3.631928 27 H 8.816399 10.522622 6.396411 10.322230 4.335198 21 22 23 24 25 21 H 0.000000 22 H 3.016651 0.000000 23 H 5.882928 5.848281 0.000000 24 H 4.635441 4.117017 1.759991 0.000000 25 H 3.577088 2.320753 7.047634 5.438004 0.000000 26 H 2.510751 2.923297 7.119654 5.664503 1.625690 27 H 4.577940 3.687101 9.412185 7.735383 3.535272 26 27 26 H 0.000000 27 H 3.615165 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967796 -2.025110 0.281062 2 6 0 4.096473 -1.191566 0.219805 3 6 0 1.712510 -1.458296 0.146934 4 6 0 3.960137 0.168955 0.020195 5 6 0 -1.047693 -0.424653 -0.084927 6 6 0 1.522701 -0.072437 -0.054437 7 6 0 2.684228 0.765999 -0.128648 8 6 0 -2.332447 0.367067 0.182684 9 6 0 0.173071 0.495674 -0.211208 10 6 0 -3.544753 -0.387571 -0.372243 11 7 0 2.590069 2.107070 -0.322449 12 7 0 -2.406847 0.759832 1.586740 13 8 0 -4.669403 -0.166579 0.357381 14 8 0 -0.014335 1.687479 -0.481327 15 8 0 -3.552637 -1.084471 -1.365079 16 1 0 3.077054 -3.094383 0.430516 17 1 0 5.091600 -1.615750 0.327381 18 1 0 0.844482 -2.106963 0.184575 19 1 0 4.839856 0.806594 -0.028584 20 1 0 -1.154332 -0.986999 -1.020330 21 1 0 -0.902082 -1.157562 0.715252 22 1 0 -2.260793 1.290816 -0.407038 23 1 0 3.424391 2.662226 -0.424790 24 1 0 1.673206 2.501427 -0.495949 25 1 0 -3.171206 1.417157 1.723942 26 1 0 -2.627684 -0.050296 2.164435 27 1 0 -5.378191 -0.654390 -0.102547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3761934 0.2784026 0.2516378 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.5920331228 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.476443700 A.U. after 12 cycles Convg = 0.5501D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000765465 RMS 0.000171740 Step number 32 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.80D-01 RLast= 1.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00174 0.00428 0.00531 0.00885 Eigenvalues --- 0.01891 0.01903 0.01955 0.01999 0.02006 Eigenvalues --- 0.02026 0.02048 0.02071 0.02443 0.02825 Eigenvalues --- 0.03282 0.03462 0.04000 0.04225 0.04301 Eigenvalues --- 0.04465 0.04875 0.05487 0.05865 0.06520 Eigenvalues --- 0.09761 0.12942 0.15294 0.15654 0.15970 Eigenvalues --- 0.16001 0.16011 0.16087 0.16170 0.16230 Eigenvalues --- 0.16898 0.18142 0.19104 0.21813 0.22026 Eigenvalues --- 0.22597 0.23315 0.24548 0.24688 0.25414 Eigenvalues --- 0.26797 0.27654 0.30468 0.31471 0.34214 Eigenvalues --- 0.34541 0.35110 0.36372 0.37420 0.38676 Eigenvalues --- 0.39505 0.41887 0.43248 0.43708 0.43827 Eigenvalues --- 0.43929 0.43994 0.44055 0.44078 0.44256 Eigenvalues --- 0.44825 0.47686 0.59370 0.61020 0.63169 Eigenvalues --- 0.66658 0.72751 0.86791 0.95093 0.99604 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.385 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.73837 0.38845 -0.39767 0.18707 0.04503 DIIS coeff's: 0.03875 Cosine: 0.896 > 0.500 Length: 1.011 GDIIS step was calculated using 6 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01371205 RMS(Int)= 0.00005681 Iteration 2 RMS(Cart)= 0.00015605 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65401 -0.00004 -0.00009 0.00003 -0.00006 2.65395 R2 2.61508 0.00004 0.00019 -0.00008 0.00011 2.61518 R3 2.05070 0.00010 0.00005 0.00020 0.00025 2.05094 R4 2.61128 -0.00000 0.00017 -0.00011 0.00006 2.61133 R5 2.05432 0.00010 0.00006 0.00018 0.00024 2.05455 R6 2.67059 -0.00006 -0.00050 0.00011 -0.00038 2.67021 R7 2.04899 0.00005 0.00017 0.00011 0.00028 2.04927 R8 2.67686 -0.00002 -0.00004 -0.00001 -0.00005 2.67680 R9 2.05526 0.00013 0.00011 0.00022 0.00033 2.05559 R10 2.89630 -0.00001 -0.00105 0.00162 0.00056 2.89686 R11 2.89887 -0.00004 -0.00032 0.00018 -0.00015 2.89873 R12 2.07232 0.00019 0.00015 0.00032 0.00047 2.07279 R13 2.06892 0.00007 0.00019 0.00037 0.00056 2.06948 R14 2.71070 -0.00011 -0.00039 0.00000 -0.00039 2.71032 R15 2.78299 0.00071 0.00127 0.00049 0.00177 2.78476 R16 2.56676 0.00025 0.00019 0.00028 0.00047 2.56723 R17 2.89511 0.00044 0.00077 0.00046 0.00124 2.89635 R18 2.75872 0.00058 0.00027 0.00108 0.00135 2.76007 R19 2.07545 -0.00000 0.00031 -0.00021 0.00010 2.07554 R20 2.33630 -0.00042 -0.00053 -0.00012 -0.00065 2.33566 R21 2.56754 0.00003 -0.00075 0.00036 -0.00038 2.56716 R22 2.29230 -0.00063 0.00030 -0.00100 -0.00070 2.29160 R23 1.90363 0.00017 0.00003 0.00026 0.00029 1.90391 R24 1.91438 0.00016 -0.00008 0.00023 0.00016 1.91453 R25 1.92265 0.00004 -0.00002 0.00023 0.00021 1.92286 R26 1.92605 0.00004 0.00011 0.00012 0.00023 1.92628 R27 1.84369 0.00036 0.00028 0.00027 0.00055 1.84424 A1 2.07335 0.00002 0.00002 -0.00002 -0.00000 2.07335 A2 2.10586 0.00000 0.00008 0.00004 0.00012 2.10598 A3 2.10397 -0.00002 -0.00010 -0.00001 -0.00011 2.10385 A4 2.10757 -0.00007 -0.00016 -0.00002 -0.00018 2.10739 A5 2.09411 0.00002 0.00000 0.00000 0.00000 2.09412 A6 2.08150 0.00005 0.00015 0.00002 0.00017 2.08168 A7 2.13804 0.00003 -0.00009 0.00011 0.00002 2.13806 A8 2.06893 -0.00012 -0.00023 -0.00015 -0.00038 2.06855 A9 2.07612 0.00009 0.00032 0.00006 0.00037 2.07649 A10 2.11651 0.00001 0.00003 0.00005 0.00008 2.11660 A11 2.09892 0.00003 0.00001 0.00015 0.00017 2.09909 A12 2.06775 -0.00003 -0.00006 -0.00019 -0.00025 2.06750 A13 1.95146 -0.00024 0.00045 -0.00034 0.00012 1.95158 A14 1.90955 0.00010 0.00033 0.00107 0.00141 1.91097 A15 1.90676 0.00008 -0.00008 0.00057 0.00049 1.90725 A16 1.89106 0.00011 0.00123 0.00028 0.00152 1.89258 A17 1.93472 0.00009 -0.00126 -0.00078 -0.00205 1.93268 A18 1.86824 -0.00014 -0.00071 -0.00080 -0.00152 1.86672 A19 2.06213 -0.00006 0.00026 -0.00015 0.00012 2.06225 A20 2.11361 0.00032 -0.00041 0.00047 0.00006 2.11367 A21 2.10725 -0.00026 0.00015 -0.00031 -0.00015 2.10709 A22 2.06867 0.00007 -0.00009 0.00006 -0.00003 2.06865 A23 2.08700 -0.00001 -0.00011 0.00007 -0.00004 2.08696 A24 2.12745 -0.00006 0.00022 -0.00017 0.00005 2.12750 A25 1.92370 0.00011 0.00064 0.00033 0.00099 1.92469 A26 1.92798 -0.00017 -0.00082 0.00027 -0.00054 1.92743 A27 1.86088 0.00003 -0.00022 0.00011 -0.00009 1.86079 A28 2.02703 0.00011 0.00133 0.00047 0.00180 2.02883 A29 1.84568 -0.00011 -0.00072 -0.00183 -0.00253 1.84314 A30 1.86864 0.00002 -0.00041 0.00052 0.00010 1.86875 A31 2.08185 0.00077 -0.00069 0.00183 0.00114 2.08299 A32 2.06656 -0.00046 0.00147 -0.00209 -0.00062 2.06594 A33 2.13418 -0.00031 -0.00076 0.00022 -0.00054 2.13363 A34 1.96100 -0.00022 0.00016 -0.00105 -0.00088 1.96011 A35 2.19518 -0.00010 -0.00054 -0.00032 -0.00085 2.19433 A36 2.12656 0.00031 0.00025 0.00136 0.00162 2.12818 A37 2.09579 -0.00007 -0.00008 -0.00039 -0.00042 2.09537 A38 2.06182 0.00009 0.00087 -0.00026 0.00066 2.06248 A39 2.11491 -0.00003 -0.00025 -0.00005 -0.00025 2.11466 A40 1.91964 0.00003 0.00013 -0.00052 -0.00039 1.91924 A41 1.92019 -0.00022 -0.00116 -0.00081 -0.00197 1.91822 A42 1.84867 -0.00002 -0.00033 -0.00136 -0.00169 1.84698 A43 1.84094 0.00043 0.00117 0.00099 0.00216 1.84310 D1 -0.00765 0.00001 -0.00060 0.00117 0.00057 -0.00708 D2 3.13670 0.00001 0.00036 -0.00043 -0.00007 3.13663 D3 3.13361 0.00002 0.00019 0.00106 0.00126 3.13487 D4 -0.00522 0.00001 0.00115 -0.00054 0.00061 -0.00461 D5 0.00420 -0.00000 0.00046 -0.00019 0.00027 0.00447 D6 3.13068 0.00001 0.00080 0.00070 0.00150 3.13218 D7 -3.13706 -0.00001 -0.00033 -0.00008 -0.00041 -3.13747 D8 -0.01058 -0.00000 0.00001 0.00081 0.00082 -0.00977 D9 -0.00001 -0.00000 -0.00025 -0.00037 -0.00062 -0.00063 D10 -3.13871 -0.00000 0.00187 -0.00262 -0.00076 -3.13946 D11 3.13884 -0.00000 -0.00120 0.00122 0.00003 3.13887 D12 0.00015 -0.00000 0.00092 -0.00103 -0.00011 0.00003 D13 0.00664 -0.00001 0.00052 -0.00154 -0.00103 0.00561 D14 3.12722 -0.00003 0.00046 -0.00024 0.00022 3.12744 D15 -3.11977 -0.00001 0.00018 -0.00244 -0.00226 -3.12203 D16 0.00080 -0.00003 0.00013 -0.00114 -0.00101 -0.00020 D17 0.01093 -0.00001 0.00122 -0.00139 -0.00017 0.01076 D18 3.14081 -0.00003 0.00307 -0.00456 -0.00148 3.13933 D19 -3.13351 -0.00001 -0.00086 0.00083 -0.00003 -3.13354 D20 -0.00362 -0.00003 0.00100 -0.00234 -0.00135 -0.00497 D21 2.64750 -0.00007 -0.00696 -0.00982 -0.01680 2.63070 D22 -1.37223 0.00003 -0.00533 -0.00872 -0.01405 -1.38628 D23 0.65226 -0.00001 -0.00637 -0.00790 -0.01426 0.63800 D24 0.55250 -0.00012 -0.00904 -0.01067 -0.01972 0.53278 D25 2.81595 -0.00002 -0.00741 -0.00957 -0.01698 2.79898 D26 -1.44274 -0.00006 -0.00845 -0.00875 -0.01719 -1.45993 D27 -1.48750 -0.00005 -0.00832 -0.01064 -0.01898 -1.50647 D28 0.77596 0.00004 -0.00669 -0.00954 -0.01623 0.75972 D29 2.80044 0.00000 -0.00773 -0.00872 -0.01644 2.78400 D30 2.81571 0.00007 0.01389 0.00228 0.01617 2.83188 D31 -0.36231 0.00000 0.01457 0.00097 0.01554 -0.34677 D32 -1.36167 0.00011 0.01543 0.00358 0.01901 -1.34266 D33 1.74350 0.00005 0.01610 0.00228 0.01838 1.76187 D34 0.68347 0.00007 0.01458 0.00233 0.01692 0.70039 D35 -2.49455 -0.00000 0.01526 0.00103 0.01628 -2.47827 D36 -0.01395 0.00001 -0.00133 0.00228 0.00096 -0.01299 D37 3.13964 0.00003 -0.00323 0.00553 0.00231 -3.14124 D38 -3.13461 0.00002 -0.00127 0.00098 -0.00029 -3.13490 D39 0.01898 0.00004 -0.00317 0.00423 0.00106 0.02004 D40 0.05262 0.00008 0.00559 -0.00308 0.00252 0.05514 D41 -3.05107 0.00015 0.00485 -0.00167 0.00318 -3.04789 D42 -3.11053 0.00006 0.00554 -0.00174 0.00380 -3.10673 D43 0.06896 0.00013 0.00480 -0.00033 0.00446 0.07343 D44 0.07539 0.00009 -0.00460 0.00619 0.00160 0.07699 D45 3.06244 0.00003 0.00035 0.00114 0.00148 3.06392 D46 -3.07832 0.00007 -0.00268 0.00291 0.00023 -3.07808 D47 -0.09127 0.00001 0.00226 -0.00214 0.00012 -0.09116 D48 2.59232 0.00001 0.00264 -0.01579 -0.01315 2.57917 D49 -0.58128 -0.00011 -0.00081 -0.01603 -0.01684 -0.59811 D50 0.38325 0.00007 0.00209 -0.01685 -0.01476 0.36850 D51 -2.79034 -0.00006 -0.00135 -0.01709 -0.01844 -2.80879 D52 -1.68598 0.00005 0.00235 -0.01648 -0.01414 -1.70012 D53 1.42360 -0.00008 -0.00110 -0.01672 -0.01782 1.40578 D54 2.97004 0.00001 0.00567 -0.00364 0.00204 2.97208 D55 -1.28320 -0.00012 0.00468 -0.00608 -0.00139 -1.28459 D56 -1.10622 0.00010 0.00698 -0.00255 0.00442 -1.10180 D57 0.92372 -0.00003 0.00599 -0.00499 0.00099 0.92471 D58 0.95040 0.00005 0.00658 -0.00421 0.00237 0.95278 D59 2.98035 -0.00009 0.00559 -0.00665 -0.00106 2.97928 D60 3.09684 -0.00015 -0.00407 -0.00158 -0.00565 3.09119 D61 -0.01418 -0.00002 -0.00075 -0.00132 -0.00207 -0.01626 Item Value Threshold Converged? Maximum Force 0.000765 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.057345 0.010000 NO RMS Displacement 0.013702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404410 0.000000 3 C 1.383896 2.399962 0.000000 4 C 2.422005 1.381858 2.777532 0.000000 5 C 4.340650 5.212091 2.958934 5.045379 0.000000 6 C 2.452187 2.819873 1.413016 2.450278 2.596194 7 C 2.835122 2.438894 2.442618 1.416504 3.918407 8 C 5.823060 6.621290 4.444512 6.301688 1.532953 9 C 3.796498 4.293400 2.513880 3.808799 1.533942 10 C 6.751677 7.708626 5.394453 7.535158 2.515458 11 N 4.193197 3.666904 3.701630 2.398242 4.438557 12 N 6.215134 6.948709 4.915268 6.603303 2.458975 13 O 7.865905 8.831575 6.518992 8.645712 3.655019 14 O 4.822624 5.067557 3.643086 4.284103 2.383763 15 O 6.792869 7.809706 5.493083 7.733841 2.895036 16 H 1.085313 2.169097 2.149319 3.405608 4.942948 17 H 2.163468 1.087224 3.387710 2.135592 6.269685 18 H 2.127018 3.378561 1.084425 3.861832 2.549248 19 H 3.408806 2.146656 3.865304 1.087774 6.016377 20 H 4.432556 5.389543 3.118243 5.340348 1.096874 21 H 4.002159 5.032303 2.705064 5.092506 1.095122 22 H 6.228177 6.850297 4.862283 6.330557 2.125834 23 H 4.762060 3.964681 4.498342 2.588621 5.444960 24 H 4.772497 4.475432 4.012458 3.307607 4.016979 25 H 7.206594 7.889158 5.901720 7.456966 3.343200 26 H 6.256094 7.123208 5.015619 6.958794 2.773724 27 H 8.474362 9.501319 7.147172 9.378149 4.337932 6 7 8 9 10 6 C 0.000000 7 C 1.434239 0.000000 8 C 3.891415 5.044525 0.000000 9 C 1.473630 2.527544 2.539834 0.000000 10 C 5.087398 6.337384 1.532683 3.821762 0.000000 11 N 2.441656 1.358517 5.244922 2.907340 6.617577 12 N 4.356160 5.388814 1.460567 3.164424 2.542069 13 O 6.208668 7.429919 2.403154 4.919137 1.358482 14 O 2.375489 2.873307 2.745555 1.235977 4.088725 15 O 5.333828 6.612402 2.447492 4.200945 1.212665 16 H 3.432629 3.920420 6.434992 4.662704 7.205240 17 H 3.907076 3.417258 7.692157 5.380618 8.754303 18 H 2.158043 3.425900 4.034389 2.717701 4.753854 19 H 3.431587 2.158294 7.191972 4.681232 8.474486 20 H 2.983968 4.310773 2.162199 2.149501 2.545647 21 H 2.770773 4.158212 2.158170 2.177548 2.971244 22 H 4.033660 4.974783 1.098331 2.563228 2.112129 23 H 3.351422 2.057103 6.226619 3.913309 7.601572 24 H 2.616608 2.042441 4.586882 2.521496 5.958762 25 H 5.251795 6.191758 2.045363 3.979903 2.791913 26 H 4.728332 5.865342 2.046003 3.723521 2.720089 27 H 6.928320 8.187387 3.226214 5.669251 1.873779 11 12 13 14 15 11 N 0.000000 12 N 5.527440 0.000000 13 O 7.636910 2.735377 0.000000 14 O 2.642884 3.299240 5.076676 0.000000 15 O 6.986248 3.668193 2.249189 4.565453 0.000000 16 H 5.278454 6.824933 8.287974 5.766685 7.163058 17 H 4.532440 7.989827 9.873719 6.135024 8.822385 18 H 4.589641 4.574278 5.852587 3.947314 4.782146 19 H 2.615071 7.443880 9.569435 4.954053 8.696078 20 H 4.910402 3.378001 3.856358 2.964288 2.426376 21 H 4.889356 2.582918 3.913092 3.206520 3.394933 22 H 4.911909 2.069164 2.921423 2.273786 2.859798 23 H 1.007508 6.466608 8.608861 3.574887 7.959232 24 H 1.013127 4.906859 6.931187 1.874152 6.381567 25 H 6.163398 1.017533 2.573356 3.863274 3.992634 26 H 6.185591 1.019343 2.721805 4.109689 3.799820 27 H 8.433481 3.699758 0.975929 5.859540 2.264229 16 17 18 19 20 16 H 0.000000 17 H 2.501288 0.000000 18 H 2.453266 4.277867 0.000000 19 H 4.305726 2.461768 4.949600 0.000000 20 H 4.929372 6.410425 2.572192 6.331192 0.000000 21 H 4.449210 6.033435 2.075359 6.117527 1.761540 22 H 6.958562 7.937102 4.642359 7.121043 2.614075 23 H 5.830271 4.652658 5.456649 2.366744 5.888793 24 H 5.844056 5.415129 4.732596 3.622030 4.528368 25 H 7.837395 8.935797 5.577556 8.242186 4.169155 26 H 6.726019 8.120773 4.519014 7.856849 3.624867 27 H 8.826325 10.529497 6.405153 10.323983 4.331266 21 22 23 24 25 21 H 0.000000 22 H 3.015343 0.000000 23 H 5.880724 5.839986 0.000000 24 H 4.631144 4.108246 1.760070 0.000000 25 H 3.572589 2.322086 7.058683 5.443302 0.000000 26 H 2.506878 2.923058 7.136532 5.674172 1.624838 27 H 4.587914 3.689144 9.408976 7.730644 3.534512 26 27 26 H 0.000000 27 H 3.612954 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975711 -2.021898 0.283096 2 6 0 4.102207 -1.186110 0.213582 3 6 0 1.718453 -1.458133 0.154111 4 6 0 3.961582 0.173666 0.011680 5 6 0 -1.047167 -0.428668 -0.062314 6 6 0 1.524588 -0.073484 -0.050284 7 6 0 2.683576 0.767415 -0.132000 8 6 0 -2.334766 0.365063 0.186737 9 6 0 0.172064 0.491743 -0.201225 10 6 0 -3.542257 -0.390256 -0.379456 11 7 0 2.585270 2.108330 -0.326557 12 7 0 -2.423286 0.766521 1.588255 13 8 0 -4.670523 -0.177025 0.346507 14 8 0 -0.018557 1.681385 -0.477003 15 8 0 -3.542691 -1.077395 -1.378654 16 1 0 3.087944 -3.090579 0.435505 17 1 0 5.098924 -1.607888 0.317090 18 1 0 0.852109 -2.108792 0.199596 19 1 0 4.839535 0.813568 -0.042868 20 1 0 -1.149188 -1.011092 -0.986169 21 1 0 -0.900978 -1.145479 0.752611 22 1 0 -2.256492 1.285181 -0.407894 23 1 0 3.418094 2.664965 -0.434418 24 1 0 1.666717 2.501121 -0.495084 25 1 0 -3.190167 1.423429 1.713714 26 1 0 -2.651584 -0.041051 2.166844 27 1 0 -5.378576 -0.659082 -0.121167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3764319 0.2780901 0.2515126 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.4026634886 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.476455460 A.U. after 11 cycles Convg = 0.3947D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000244610 RMS 0.000057107 Step number 33 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.43D-01 RLast= 7.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00182 0.00445 0.00509 0.00887 Eigenvalues --- 0.01891 0.01903 0.01940 0.01998 0.02008 Eigenvalues --- 0.02025 0.02046 0.02076 0.02457 0.02700 Eigenvalues --- 0.03265 0.03544 0.03955 0.04147 0.04279 Eigenvalues --- 0.04446 0.04802 0.05438 0.05872 0.06525 Eigenvalues --- 0.09682 0.12962 0.15218 0.15708 0.15862 Eigenvalues --- 0.16001 0.16010 0.16047 0.16151 0.16178 Eigenvalues --- 0.16353 0.18117 0.19084 0.21994 0.22098 Eigenvalues --- 0.22596 0.23826 0.24541 0.24738 0.25194 Eigenvalues --- 0.26755 0.27518 0.31047 0.31485 0.33833 Eigenvalues --- 0.34516 0.35073 0.35263 0.37634 0.38755 Eigenvalues --- 0.39473 0.41996 0.43367 0.43710 0.43827 Eigenvalues --- 0.43932 0.43987 0.44054 0.44077 0.44251 Eigenvalues --- 0.44842 0.48603 0.58873 0.61012 0.62840 Eigenvalues --- 0.66507 0.72646 0.86915 0.95114 0.98396 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.192 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85455 0.11934 0.05025 -0.14605 0.09308 DIIS coeff's: 0.01776 0.01107 Cosine: 0.686 > 0.500 Length: 1.403 GDIIS step was calculated using 7 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00269956 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65395 -0.00001 -0.00000 -0.00002 -0.00002 2.65393 R2 2.61518 0.00001 0.00003 0.00002 0.00005 2.61523 R3 2.05094 0.00001 -0.00005 0.00007 0.00003 2.05097 R4 2.61133 0.00002 0.00005 0.00000 0.00005 2.61139 R5 2.05455 0.00001 -0.00005 0.00007 0.00003 2.05458 R6 2.67021 -0.00009 -0.00007 -0.00010 -0.00017 2.67004 R7 2.04927 0.00004 -0.00001 0.00008 0.00007 2.04933 R8 2.67680 -0.00001 0.00000 -0.00004 -0.00004 2.67676 R9 2.05559 0.00002 -0.00004 0.00009 0.00005 2.05564 R10 2.89686 -0.00015 -0.00032 -0.00019 -0.00051 2.89635 R11 2.89873 0.00005 -0.00001 0.00009 0.00009 2.89882 R12 2.07279 0.00004 -0.00001 0.00014 0.00012 2.07292 R13 2.06948 0.00003 -0.00000 0.00010 0.00010 2.06958 R14 2.71032 -0.00003 -0.00006 -0.00006 -0.00012 2.71020 R15 2.78476 0.00004 -0.00008 0.00032 0.00024 2.78500 R16 2.56723 0.00008 -0.00004 0.00018 0.00014 2.56736 R17 2.89635 0.00012 -0.00005 0.00044 0.00039 2.89674 R18 2.76007 0.00015 -0.00000 0.00083 0.00083 2.76090 R19 2.07554 -0.00006 0.00000 -0.00021 -0.00021 2.07534 R20 2.33566 -0.00002 -0.00003 -0.00005 -0.00007 2.33558 R21 2.56716 0.00013 -0.00007 0.00020 0.00013 2.56729 R22 2.29160 -0.00021 0.00014 -0.00046 -0.00033 2.29128 R23 1.90391 0.00003 -0.00006 0.00012 0.00007 1.90398 R24 1.91453 0.00002 -0.00004 0.00008 0.00004 1.91457 R25 1.92286 0.00002 -0.00002 0.00009 0.00008 1.92294 R26 1.92628 0.00001 0.00001 0.00003 0.00004 1.92632 R27 1.84424 0.00007 -0.00003 0.00015 0.00012 1.84436 A1 2.07335 -0.00001 -0.00000 -0.00002 -0.00002 2.07332 A2 2.10598 0.00001 0.00000 0.00002 0.00002 2.10600 A3 2.10385 0.00000 -0.00000 0.00001 0.00000 2.10386 A4 2.10739 -0.00001 -0.00001 -0.00003 -0.00004 2.10735 A5 2.09412 -0.00000 -0.00001 -0.00000 -0.00001 2.09410 A6 2.08168 0.00001 0.00002 0.00003 0.00005 2.08173 A7 2.13806 -0.00001 -0.00004 0.00002 -0.00001 2.13804 A8 2.06855 0.00002 0.00003 -0.00003 -0.00000 2.06855 A9 2.07649 -0.00001 0.00001 0.00001 0.00002 2.07651 A10 2.11660 0.00000 -0.00001 0.00004 0.00003 2.11662 A11 2.09909 0.00000 -0.00003 0.00005 0.00002 2.09911 A12 2.06750 -0.00001 0.00004 -0.00008 -0.00005 2.06745 A13 1.95158 0.00013 0.00005 0.00043 0.00048 1.95207 A14 1.91097 0.00000 0.00016 0.00037 0.00054 1.91150 A15 1.90725 -0.00004 -0.00007 -0.00010 -0.00017 1.90708 A16 1.89258 -0.00005 0.00025 -0.00013 0.00013 1.89271 A17 1.93268 -0.00005 -0.00015 -0.00023 -0.00038 1.93229 A18 1.86672 0.00001 -0.00027 -0.00036 -0.00063 1.86609 A19 2.06225 0.00005 0.00008 0.00002 0.00010 2.06235 A20 2.11367 -0.00017 -0.00025 -0.00009 -0.00035 2.11333 A21 2.10709 0.00012 0.00017 0.00007 0.00024 2.10734 A22 2.06865 -0.00003 -0.00003 -0.00003 -0.00006 2.06859 A23 2.08696 -0.00003 0.00001 -0.00008 -0.00007 2.08689 A24 2.12750 0.00006 0.00003 0.00011 0.00014 2.12764 A25 1.92469 0.00001 0.00016 0.00017 0.00035 1.92503 A26 1.92743 -0.00003 -0.00034 0.00012 -0.00022 1.92721 A27 1.86079 -0.00002 0.00033 -0.00016 0.00018 1.86097 A28 2.02883 0.00002 -0.00048 0.00002 -0.00047 2.02836 A29 1.84314 0.00002 0.00042 0.00018 0.00061 1.84375 A30 1.86875 -0.00000 -0.00002 -0.00036 -0.00038 1.86837 A31 2.08299 -0.00019 -0.00045 0.00018 -0.00027 2.08272 A32 2.06594 0.00024 0.00056 -0.00001 0.00055 2.06649 A33 2.13363 -0.00006 -0.00009 -0.00016 -0.00025 2.13338 A34 1.96011 0.00009 -0.00028 -0.00000 -0.00028 1.95984 A35 2.19433 -0.00013 0.00033 -0.00019 0.00015 2.19448 A36 2.12818 0.00004 -0.00005 0.00018 0.00014 2.12831 A37 2.09537 -0.00002 0.00003 -0.00030 -0.00024 2.09513 A38 2.06248 0.00002 0.00009 -0.00013 -0.00001 2.06247 A39 2.11466 -0.00002 -0.00001 -0.00023 -0.00021 2.11445 A40 1.91924 -0.00007 0.00008 -0.00079 -0.00071 1.91853 A41 1.91822 -0.00006 0.00004 -0.00075 -0.00071 1.91750 A42 1.84698 0.00002 0.00021 -0.00055 -0.00034 1.84664 A43 1.84310 0.00012 0.00009 0.00096 0.00104 1.84414 D1 -0.00708 -0.00001 -0.00029 0.00003 -0.00026 -0.00733 D2 3.13663 0.00001 0.00009 0.00043 0.00051 3.13714 D3 3.13487 -0.00001 -0.00005 -0.00014 -0.00020 3.13467 D4 -0.00461 0.00001 0.00032 0.00026 0.00057 -0.00404 D5 0.00447 0.00000 0.00007 -0.00004 0.00002 0.00449 D6 3.13218 0.00000 0.00019 0.00003 0.00022 3.13240 D7 -3.13747 0.00000 -0.00016 0.00013 -0.00004 -3.13751 D8 -0.00977 0.00000 -0.00004 0.00020 0.00016 -0.00960 D9 -0.00063 0.00001 0.00006 0.00017 0.00023 -0.00040 D10 -3.13946 0.00003 0.00070 0.00033 0.00103 -3.13843 D11 3.13887 -0.00001 -0.00031 -0.00023 -0.00054 3.13833 D12 0.00003 0.00001 0.00034 -0.00007 0.00027 0.00030 D13 0.00561 0.00000 0.00037 -0.00013 0.00024 0.00585 D14 3.12744 -0.00000 0.00026 -0.00022 0.00004 3.12748 D15 -3.12203 0.00000 0.00024 -0.00021 0.00003 -3.12200 D16 -0.00020 -0.00000 0.00013 -0.00029 -0.00016 -0.00036 D17 0.01076 -0.00000 0.00038 -0.00035 0.00004 0.01080 D18 3.13933 0.00004 0.00118 0.00006 0.00124 3.14057 D19 -3.13354 -0.00002 -0.00025 -0.00050 -0.00075 -3.13429 D20 -0.00497 0.00002 0.00054 -0.00009 0.00045 -0.00452 D21 2.63070 0.00002 0.00010 0.00196 0.00206 2.63276 D22 -1.38628 0.00003 -0.00067 0.00221 0.00154 -1.38474 D23 0.63800 0.00000 -0.00068 0.00176 0.00108 0.63907 D24 0.53278 0.00000 -0.00037 0.00160 0.00122 0.53400 D25 2.79898 0.00001 -0.00114 0.00185 0.00071 2.79968 D26 -1.45993 -0.00002 -0.00116 0.00139 0.00024 -1.45969 D27 -1.50647 0.00002 -0.00010 0.00188 0.00178 -1.50470 D28 0.75972 0.00002 -0.00087 0.00213 0.00126 0.76098 D29 2.78400 -0.00000 -0.00089 0.00168 0.00080 2.78480 D30 2.83188 -0.00002 0.00179 -0.00136 0.00043 2.83232 D31 -0.34677 0.00000 0.00244 -0.00103 0.00141 -0.34536 D32 -1.34266 0.00003 0.00221 -0.00072 0.00149 -1.34116 D33 1.76187 0.00005 0.00286 -0.00039 0.00247 1.76434 D34 0.70039 -0.00002 0.00195 -0.00136 0.00059 0.70097 D35 -2.47827 0.00000 0.00260 -0.00104 0.00156 -2.47671 D36 -0.01299 -0.00001 -0.00058 0.00032 -0.00026 -0.01325 D37 -3.14124 -0.00004 -0.00140 -0.00009 -0.00149 3.14045 D38 -3.13490 0.00000 -0.00047 0.00041 -0.00006 -3.13496 D39 0.02004 -0.00003 -0.00129 -0.00001 -0.00129 0.01875 D40 0.05514 0.00002 0.00086 -0.00002 0.00084 0.05598 D41 -3.04789 -0.00002 0.00018 -0.00037 -0.00019 -3.04809 D42 -3.10673 0.00001 0.00075 -0.00011 0.00064 -3.10609 D43 0.07343 -0.00002 0.00006 -0.00046 -0.00040 0.07303 D44 0.07699 0.00004 -0.00192 0.00261 0.00070 0.07769 D45 3.06392 -0.00010 -0.00034 -0.00221 -0.00256 3.06136 D46 -3.07808 0.00008 -0.00109 0.00303 0.00194 -3.07614 D47 -0.09116 -0.00006 0.00049 -0.00180 -0.00131 -0.09247 D48 2.57917 0.00000 0.00563 0.00161 0.00724 2.58641 D49 -0.59811 0.00000 0.00621 0.00137 0.00759 -0.59053 D50 0.36850 0.00002 0.00634 0.00128 0.00762 0.37612 D51 -2.80879 0.00002 0.00692 0.00105 0.00797 -2.80082 D52 -1.70012 0.00000 0.00635 0.00160 0.00794 -1.69218 D53 1.40578 -0.00000 0.00693 0.00136 0.00828 1.41407 D54 2.97208 -0.00000 0.00061 -0.00249 -0.00187 2.97021 D55 -1.28459 -0.00005 0.00094 -0.00405 -0.00311 -1.28770 D56 -1.10180 0.00000 0.00017 -0.00214 -0.00197 -1.10377 D57 0.92471 -0.00005 0.00050 -0.00370 -0.00321 0.92150 D58 0.95278 0.00003 0.00040 -0.00216 -0.00176 0.95102 D59 2.97928 -0.00002 0.00073 -0.00372 -0.00299 2.97629 D60 3.09119 -0.00000 0.00068 -0.00016 0.00052 3.09172 D61 -0.01626 0.00000 0.00011 0.00008 0.00019 -0.01606 Item Value Threshold Converged? Maximum Force 0.000245 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.021190 0.010000 NO RMS Displacement 0.002699 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404397 0.000000 3 C 1.383922 2.399956 0.000000 4 C 2.421993 1.381886 2.777473 0.000000 5 C 4.340005 5.211658 2.958289 5.045185 0.000000 6 C 2.452119 2.819797 1.412924 2.450164 2.596141 7 C 2.835121 2.438919 2.442559 1.416483 3.918446 8 C 5.822481 6.621085 4.443923 6.301896 1.532684 9 C 3.796399 4.293448 2.513667 3.808935 1.533987 10 C 6.750510 7.708238 5.393485 7.535702 2.515709 11 N 4.193269 3.666964 3.701675 2.398240 4.439059 12 N 6.215010 6.948318 4.915170 6.602712 2.458921 13 O 7.868194 8.833492 6.521159 8.647105 3.656961 14 O 4.822458 5.067535 3.642792 4.284143 2.384156 15 O 6.787956 7.806907 5.488744 7.733592 2.893514 16 H 1.085326 2.169109 2.149357 3.405626 4.942133 17 H 2.163460 1.087238 3.387720 2.135660 6.269220 18 H 2.127070 3.378590 1.084461 3.861810 2.548282 19 H 3.408828 2.146714 3.865272 1.087800 6.016289 20 H 4.430378 5.388046 3.116104 5.339592 1.096940 21 H 4.001479 5.031482 2.704585 5.091723 1.095175 22 H 6.228278 6.851083 4.862208 6.331952 2.125656 23 H 4.761886 3.964491 4.498198 2.588420 5.445444 24 H 4.772564 4.475453 4.012549 3.307559 4.017923 25 H 7.206278 7.888490 5.901338 7.455935 3.342731 26 H 6.257704 7.124424 5.017268 6.959668 2.774655 27 H 8.476353 9.503326 7.149178 9.380120 4.340182 6 7 8 9 10 6 C 0.000000 7 C 1.434174 0.000000 8 C 3.891583 5.045004 0.000000 9 C 1.473757 2.527773 2.540066 0.000000 10 C 5.087948 6.338521 1.532888 3.822837 0.000000 11 N 2.441755 1.358590 5.246183 2.907829 6.619852 12 N 4.355825 5.388210 1.461006 3.163829 2.542246 13 O 6.210249 7.431044 2.403162 4.919965 1.358550 14 O 2.375407 2.873377 2.746433 1.235937 4.091260 15 O 5.333370 6.613664 2.447625 4.202323 1.212493 16 H 3.432570 3.920433 6.434106 4.662535 7.203317 17 H 3.907015 3.417306 7.691938 5.380681 8.753727 18 H 2.158002 3.425865 4.033282 2.717317 4.751916 19 H 3.431489 2.158267 7.192423 4.681422 8.475394 20 H 2.983359 4.310588 2.162405 2.149684 2.546860 21 H 2.770429 4.157647 2.157849 2.177351 2.970514 22 H 4.034615 4.976431 1.098222 2.564116 2.112696 23 H 3.351390 2.057061 6.228092 3.913780 7.604012 24 H 2.616841 2.042519 4.588884 2.522232 5.961781 25 H 5.250959 6.190581 2.045296 3.978627 2.792255 26 H 4.729516 5.866119 2.045916 3.724201 2.718287 27 H 6.930423 8.189369 3.226839 5.670988 1.874594 11 12 13 14 15 11 N 0.000000 12 N 5.527299 0.000000 13 O 7.637664 2.736561 0.000000 14 O 2.643200 3.298024 5.076485 0.000000 15 O 6.990145 3.667413 2.249185 4.570795 0.000000 16 H 5.278537 6.824960 8.290568 5.766473 7.156133 17 H 4.532508 7.989568 9.875768 6.135030 8.819023 18 H 4.589704 4.574373 5.855068 3.946900 4.775303 19 H 2.614979 7.443391 9.570671 4.954144 8.696735 20 H 4.910921 3.378485 3.859175 2.965714 2.425784 21 H 4.889277 2.582988 3.916563 3.206287 3.390002 22 H 4.914453 2.069179 2.918215 2.275875 2.863383 23 H 1.007543 6.466890 8.609650 3.575326 7.963407 24 H 1.013148 4.907836 6.932018 1.874731 6.386737 25 H 6.162487 1.017574 2.573107 3.861071 3.993171 26 H 6.186637 1.019363 2.723297 4.109435 3.795449 27 H 8.435530 3.700653 0.975992 5.861090 2.265340 16 17 18 19 20 16 H 0.000000 17 H 2.501293 0.000000 18 H 2.453318 4.277909 0.000000 19 H 4.305786 2.461880 4.949603 0.000000 20 H 4.926687 6.408739 2.569146 6.330603 0.000000 21 H 4.448556 6.032624 2.075125 6.116824 1.761224 22 H 6.958217 7.937888 4.641448 7.122780 2.614262 23 H 5.830094 4.652455 5.456539 2.366432 5.889077 24 H 5.844123 5.415130 4.732714 3.621861 4.529125 25 H 7.837349 8.935316 5.577444 8.241210 4.169350 26 H 6.727835 8.122150 4.520932 7.857777 3.625933 27 H 8.828237 10.531505 6.407073 10.325952 4.334779 21 22 23 24 25 21 H 0.000000 22 H 3.015213 0.000000 23 H 5.880683 5.842783 0.000000 24 H 4.631832 4.111318 1.760015 0.000000 25 H 3.572657 2.320911 7.058247 5.443369 0.000000 26 H 2.508310 2.922596 7.137967 5.676228 1.624680 27 H 4.590747 3.687758 9.411078 7.732899 3.534562 26 27 26 H 0.000000 27 H 3.612899 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974677 -2.022032 0.284453 2 6 0 4.101600 -1.186805 0.215396 3 6 0 1.717755 -1.457666 0.154538 4 6 0 3.961703 0.172960 0.012725 5 6 0 -1.047012 -0.427884 -0.062458 6 6 0 1.524739 -0.073068 -0.050368 7 6 0 2.684080 0.767247 -0.131940 8 6 0 -2.334902 0.365383 0.184910 9 6 0 0.172277 0.492399 -0.202202 10 6 0 -3.542591 -0.392418 -0.378092 11 7 0 2.586683 2.107983 -0.328687 12 7 0 -2.422967 0.770476 1.585867 13 8 0 -4.672272 -0.170219 0.343092 14 8 0 -0.017680 1.682043 -0.478256 15 8 0 -3.541819 -1.088487 -1.370879 16 1 0 3.086288 -3.090732 0.437282 17 1 0 5.098082 -1.609113 0.319155 18 1 0 0.851023 -2.107878 0.199884 19 1 0 4.840019 0.812356 -0.042430 20 1 0 -1.148114 -1.012525 -0.985089 21 1 0 -0.900806 -1.143283 0.753776 22 1 0 -2.257518 1.284169 -0.411694 23 1 0 3.420030 2.663612 -0.438010 24 1 0 1.668662 2.500814 -0.500123 25 1 0 -3.189317 1.428497 1.709048 26 1 0 -2.653289 -0.035647 2.165712 27 1 0 -5.380855 -0.654887 -0.121199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3763658 0.2781287 0.2514296 249 basis functions, 468 primitive gaussians, 249 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.3736271804 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) = -723.476456804 A.U. after 10 cycles Convg = 0.3603D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092112 RMS 0.000022879 Step number 34 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 2.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00180 0.00408 0.00477 0.00877 Eigenvalues --- 0.01730 0.01900 0.01905 0.02000 0.02007 Eigenvalues --- 0.02024 0.02033 0.02077 0.02109 0.02579 Eigenvalues --- 0.03253 0.03708 0.04052 0.04236 0.04286 Eigenvalues --- 0.04539 0.04910 0.05556 0.05868 0.06583 Eigenvalues --- 0.09726 0.12989 0.15310 0.15639 0.15967 Eigenvalues --- 0.16000 0.16012 0.16077 0.16171 0.16242 Eigenvalues --- 0.17188 0.18137 0.19091 0.21957 0.22077 Eigenvalues --- 0.22596 0.23362 0.24514 0.24768 0.25214 Eigenvalues --- 0.26662 0.27019 0.30715 0.31782 0.34202 Eigenvalues --- 0.34632 0.35131 0.36070 0.37693 0.38690 Eigenvalues --- 0.39456 0.41943 0.43354 0.43714 0.43836 Eigenvalues --- 0.43938 0.43983 0.44059 0.44110 0.44260 Eigenvalues --- 0.44838 0.47792 0.58911 0.61013 0.62424 Eigenvalues --- 0.66258 0.72880 0.86741 0.95275 0.99591 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.161 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.24547 -0.18791 -0.06095 0.02291 -0.04074 DIIS coeff's: 0.02885 -0.00897 0.00134 Cosine: 0.990 > 0.500 Length: 0.975 GDIIS step was calculated using 8 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00203411 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65393 -0.00000 0.00000 -0.00001 -0.00001 2.65391 R2 2.61523 0.00001 -0.00000 0.00006 0.00006 2.61529 R3 2.05097 -0.00000 0.00002 -0.00004 -0.00002 2.05095 R4 2.61139 0.00001 0.00001 0.00006 0.00007 2.61145 R5 2.05458 -0.00000 0.00002 -0.00004 -0.00002 2.05457 R6 2.67004 -0.00002 -0.00004 -0.00006 -0.00011 2.66993 R7 2.04933 0.00001 0.00003 -0.00001 0.00003 2.04936 R8 2.67676 -0.00000 -0.00001 -0.00002 -0.00003 2.67673 R9 2.05564 0.00000 0.00002 -0.00003 -0.00000 2.05564 R10 2.89635 -0.00009 -0.00007 -0.00031 -0.00038 2.89597 R11 2.89882 -0.00004 0.00001 -0.00009 -0.00008 2.89873 R12 2.07292 0.00000 0.00007 -0.00002 0.00005 2.07297 R13 2.06958 0.00000 0.00007 0.00003 0.00011 2.06969 R14 2.71020 -0.00004 -0.00004 -0.00015 -0.00019 2.71001 R15 2.78500 0.00002 0.00007 0.00003 0.00010 2.78509 R16 2.56736 0.00005 0.00005 0.00009 0.00015 2.56751 R17 2.89674 -0.00000 0.00005 0.00013 0.00018 2.89692 R18 2.76090 0.00002 0.00023 0.00008 0.00031 2.76121 R19 2.07534 0.00002 -0.00003 0.00003 0.00001 2.07534 R20 2.33558 -0.00001 -0.00003 -0.00002 -0.00006 2.33553 R21 2.56729 0.00005 0.00006 0.00012 0.00018 2.56747 R22 2.29128 0.00003 -0.00012 -0.00007 -0.00019 2.29109 R23 1.90398 0.00001 0.00002 -0.00000 0.00002 1.90400 R24 1.91457 -0.00001 0.00001 -0.00002 -0.00001 1.91456 R25 1.92294 0.00002 0.00002 0.00007 0.00010 1.92303 R26 1.92632 0.00003 0.00001 0.00008 0.00009 1.92641 R27 1.84436 -0.00002 0.00001 -0.00001 0.00001 1.84436 A1 2.07332 -0.00001 -0.00001 -0.00002 -0.00003 2.07329 A2 2.10600 0.00000 0.00000 0.00001 0.00001 2.10602 A3 2.10386 0.00000 0.00001 0.00001 0.00002 2.10388 A4 2.10735 -0.00000 -0.00000 -0.00001 -0.00001 2.10735 A5 2.09410 0.00000 -0.00001 -0.00001 -0.00001 2.09409 A6 2.08173 0.00000 0.00001 0.00001 0.00002 2.08174 A7 2.13804 -0.00001 -0.00001 -0.00005 -0.00006 2.13798 A8 2.06855 0.00001 0.00004 0.00003 0.00007 2.06862 A9 2.07651 -0.00000 -0.00003 0.00002 -0.00001 2.07650 A10 2.11662 0.00000 0.00001 0.00001 0.00001 2.11664 A11 2.09911 -0.00000 0.00002 -0.00002 -0.00000 2.09910 A12 2.06745 0.00000 -0.00002 0.00001 -0.00001 2.06744 A13 1.95207 -0.00000 0.00030 -0.00020 0.00009 1.95216 A14 1.91150 -0.00000 0.00018 0.00009 0.00027 1.91177 A15 1.90708 0.00001 -0.00001 0.00011 0.00009 1.90717 A16 1.89271 -0.00000 0.00001 -0.00001 -0.00000 1.89271 A17 1.93229 -0.00001 -0.00030 -0.00013 -0.00043 1.93186 A18 1.86609 0.00001 -0.00019 0.00017 -0.00002 1.86607 A19 2.06235 0.00003 0.00004 0.00012 0.00016 2.06251 A20 2.11333 -0.00004 -0.00011 -0.00018 -0.00029 2.11304 A21 2.10734 0.00001 0.00007 0.00005 0.00012 2.10746 A22 2.06859 -0.00001 -0.00002 -0.00004 -0.00006 2.06853 A23 2.08689 0.00001 -0.00001 0.00004 0.00004 2.08693 A24 2.12764 -0.00000 0.00003 -0.00001 0.00002 2.12766 A25 1.92503 -0.00001 0.00003 -0.00007 -0.00005 1.92499 A26 1.92721 -0.00001 0.00005 -0.00014 -0.00009 1.92712 A27 1.86097 0.00001 -0.00008 0.00008 -0.00000 1.86097 A28 2.02836 0.00002 0.00023 0.00009 0.00032 2.02868 A29 1.84375 -0.00000 -0.00013 -0.00005 -0.00019 1.84357 A30 1.86837 -0.00000 -0.00013 0.00011 -0.00002 1.86835 A31 2.08272 -0.00009 -0.00017 -0.00024 -0.00042 2.08231 A32 2.06649 0.00008 0.00022 0.00024 0.00045 2.06694 A33 2.13338 0.00000 -0.00004 -0.00001 -0.00004 2.13334 A34 1.95984 0.00002 0.00007 -0.00003 0.00004 1.95988 A35 2.19448 -0.00007 -0.00012 -0.00035 -0.00047 2.19401 A36 2.12831 0.00005 0.00004 0.00037 0.00041 2.12872 A37 2.09513 -0.00000 -0.00007 -0.00027 -0.00034 2.09479 A38 2.06247 0.00000 0.00002 -0.00027 -0.00026 2.06221 A39 2.11445 -0.00001 -0.00011 -0.00027 -0.00038 2.11407 A40 1.91853 -0.00003 -0.00026 -0.00033 -0.00059 1.91795 A41 1.91750 0.00001 -0.00022 -0.00012 -0.00034 1.91716 A42 1.84664 -0.00000 -0.00024 -0.00023 -0.00047 1.84617 A43 1.84414 -0.00005 0.00020 -0.00018 0.00002 1.84416 D1 -0.00733 0.00000 -0.00004 0.00015 0.00012 -0.00722 D2 3.13714 -0.00000 0.00009 0.00009 0.00018 3.13732 D3 3.13467 0.00000 -0.00004 0.00012 0.00008 3.13475 D4 -0.00404 -0.00000 0.00009 0.00005 0.00014 -0.00390 D5 0.00449 0.00000 0.00001 0.00003 0.00005 0.00454 D6 3.13240 -0.00001 0.00017 -0.00032 -0.00016 3.13224 D7 -3.13751 0.00000 0.00001 0.00007 0.00009 -3.13743 D8 -0.00960 -0.00001 0.00017 -0.00029 -0.00012 -0.00972 D9 -0.00040 -0.00000 0.00005 -0.00009 -0.00004 -0.00044 D10 -3.13843 -0.00001 0.00017 -0.00021 -0.00005 -3.13848 D11 3.13833 0.00000 -0.00008 -0.00003 -0.00010 3.13823 D12 0.00030 -0.00000 0.00004 -0.00015 -0.00011 0.00019 D13 0.00585 -0.00000 -0.00000 -0.00027 -0.00028 0.00558 D14 3.12748 -0.00001 0.00003 -0.00071 -0.00068 3.12680 D15 -3.12200 0.00001 -0.00016 0.00009 -0.00007 -3.12207 D16 -0.00036 -0.00000 -0.00012 -0.00036 -0.00048 -0.00084 D17 0.01080 -0.00000 -0.00004 -0.00015 -0.00019 0.01061 D18 3.14057 -0.00001 0.00026 -0.00081 -0.00055 3.14002 D19 -3.13429 0.00000 -0.00015 -0.00003 -0.00018 -3.13448 D20 -0.00452 -0.00001 0.00015 -0.00069 -0.00054 -0.00506 D21 2.63276 -0.00000 -0.00129 0.00069 -0.00060 2.63216 D22 -1.38474 0.00000 -0.00093 0.00064 -0.00029 -1.38503 D23 0.63907 0.00000 -0.00110 0.00074 -0.00036 0.63872 D24 0.53400 0.00000 -0.00162 0.00078 -0.00084 0.53317 D25 2.79968 0.00001 -0.00126 0.00073 -0.00053 2.79916 D26 -1.45969 0.00001 -0.00143 0.00083 -0.00060 -1.46028 D27 -1.50470 -0.00001 -0.00149 0.00047 -0.00102 -1.50572 D28 0.76098 -0.00000 -0.00113 0.00042 -0.00071 0.76027 D29 2.78480 -0.00000 -0.00130 0.00052 -0.00078 2.78402 D30 2.83232 0.00002 0.00233 -0.00052 0.00181 2.83413 D31 -0.34536 0.00000 0.00270 -0.00099 0.00170 -0.34366 D32 -1.34116 0.00001 0.00275 -0.00054 0.00220 -1.33896 D33 1.76434 -0.00001 0.00311 -0.00102 0.00209 1.76643 D34 0.70097 0.00002 0.00236 -0.00042 0.00193 0.70290 D35 -2.47671 -0.00000 0.00272 -0.00090 0.00182 -2.47489 D36 -0.01325 0.00000 0.00001 0.00032 0.00034 -0.01291 D37 3.14045 0.00002 -0.00029 0.00100 0.00071 3.14116 D38 -3.13496 0.00001 -0.00002 0.00077 0.00075 -3.13421 D39 0.01875 0.00003 -0.00032 0.00144 0.00112 0.01986 D40 0.05598 0.00002 -0.00014 0.00063 0.00049 0.05646 D41 -3.04809 0.00003 -0.00053 0.00112 0.00059 -3.04750 D42 -3.10609 0.00001 -0.00011 0.00017 0.00007 -3.10602 D43 0.07303 0.00002 -0.00049 0.00067 0.00017 0.07320 D44 0.07769 0.00007 0.00050 0.00377 0.00427 0.08196 D45 3.06136 -0.00003 -0.00067 -0.00189 -0.00256 3.05880 D46 -3.07614 0.00006 0.00081 0.00309 0.00390 -3.07224 D47 -0.09247 -0.00004 -0.00036 -0.00257 -0.00294 -0.09540 D48 2.58641 0.00000 -0.00166 -0.00090 -0.00257 2.58385 D49 -0.59053 -0.00001 -0.00189 -0.00119 -0.00308 -0.59361 D50 0.37612 0.00001 -0.00194 -0.00072 -0.00266 0.37346 D51 -2.80082 -0.00000 -0.00217 -0.00100 -0.00317 -2.80399 D52 -1.69218 0.00000 -0.00182 -0.00087 -0.00269 -1.69487 D53 1.41407 -0.00001 -0.00205 -0.00115 -0.00321 1.41086 D54 2.97021 0.00000 -0.00107 -0.00145 -0.00252 2.96769 D55 -1.28770 -0.00001 -0.00164 -0.00199 -0.00363 -1.29133 D56 -1.10377 -0.00001 -0.00081 -0.00160 -0.00241 -1.10617 D57 0.92150 -0.00002 -0.00138 -0.00214 -0.00351 0.91799 D58 0.95102 -0.00000 -0.00093 -0.00154 -0.00246 0.94856 D59 2.97629 -0.00001 -0.00149 -0.00208 -0.00357 2.97272 D60 3.09172 -0.00002 -0.00039 -0.00046 -0.00085 3.09087 D61 -0.01606 -0.00000 -0.00016 -0.00017 -0.00033 -0.01640 Item Value Threshold Converged? Maximum Force 0.000092 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.007713 0.010000 YES RMS Displacement 0.002034 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4129 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4165 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,8) 1.5327 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.534 -DE/DX = 0.0 ! ! R12 R(5,20) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,21) 1.0952 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4342 -DE/DX = 0.0 ! ! R15 R(6,9) 1.4738 -DE/DX = 0.0 ! ! R16 R(7,11) 1.3586 -DE/DX = 0.0001 ! ! R17 R(8,10) 1.5329 -DE/DX = 0.0 ! ! R18 R(8,12) 1.461 -DE/DX = 0.0 ! ! R19 R(8,22) 1.0982 -DE/DX = 0.0 ! ! R20 R(9,14) 1.2359 -DE/DX = 0.0 ! ! R21 R(10,13) 1.3585 -DE/DX = 0.0 ! ! R22 R(10,15) 1.2125 -DE/DX = 0.0 ! ! R23 R(11,23) 1.0075 -DE/DX = 0.0 ! ! R24 R(11,24) 1.0131 -DE/DX = 0.0 ! ! R25 R(12,25) 1.0176 -DE/DX = 0.0 ! ! R26 R(12,26) 1.0194 -DE/DX = 0.0 ! ! R27 R(13,27) 0.976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7927 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.665 -DE/DX = 0.0 ! ! A3 A(3,1,16) 120.5422 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.7425 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.9832 -DE/DX = 0.0 ! ! A6 A(4,2,17) 119.2741 -DE/DX = 0.0 ! ! A7 A(1,3,6) 122.5008 -DE/DX = 0.0 ! ! A8 A(1,3,18) 118.5191 -DE/DX = 0.0 ! ! A9 A(6,3,18) 118.9755 -DE/DX = 0.0 ! ! A10 A(2,4,7) 121.2736 -DE/DX = 0.0 ! ! A11 A(2,4,19) 120.2699 -DE/DX = 0.0 ! ! A12 A(7,4,19) 118.4561 -DE/DX = 0.0 ! ! A13 A(8,5,9) 111.8451 -DE/DX = 0.0 ! ! A14 A(8,5,20) 109.521 -DE/DX = 0.0 ! ! A15 A(8,5,21) 109.2676 -DE/DX = 0.0 ! ! A16 A(9,5,20) 108.4443 -DE/DX = 0.0 ! ! A17 A(9,5,21) 110.7122 -DE/DX = 0.0 ! ! A18 A(20,5,21) 106.9189 -DE/DX = 0.0 ! ! A19 A(3,6,7) 118.1639 -DE/DX = 0.0 ! ! A20 A(3,6,9) 121.0846 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.7414 -DE/DX = 0.0 ! ! A22 A(4,7,6) 118.5215 -DE/DX = 0.0 ! ! A23 A(4,7,11) 119.5702 -DE/DX = 0.0 ! ! A24 A(6,7,11) 121.9047 -DE/DX = 0.0 ! ! A25 A(5,8,10) 110.2964 -DE/DX = 0.0 ! ! A26 A(5,8,12) 110.4211 -DE/DX = 0.0 ! ! A27 A(5,8,22) 106.6256 -DE/DX = 0.0 ! ! A28 A(10,8,12) 116.2167 -DE/DX = 0.0 ! ! A29 A(10,8,22) 105.6392 -DE/DX = 0.0 ! ! A30 A(12,8,22) 107.0495 -DE/DX = 0.0 ! ! A31 A(5,9,6) 119.3313 -DE/DX = -0.0001 ! ! A32 A(5,9,14) 118.4011 -DE/DX = 0.0001 ! ! A33 A(6,9,14) 122.2338 -DE/DX = 0.0 ! ! A34 A(8,10,13) 112.2903 -DE/DX = 0.0 ! ! A35 A(8,10,15) 125.7346 -DE/DX = -0.0001 ! ! A36 A(13,10,15) 121.9434 -DE/DX = 0.0001 ! ! A37 A(7,11,23) 120.0423 -DE/DX = 0.0 ! ! A38 A(7,11,24) 118.1707 -DE/DX = 0.0 ! ! A39 A(23,11,24) 121.1491 -DE/DX = 0.0 ! ! A40 A(8,12,25) 109.9239 -DE/DX = 0.0 ! ! A41 A(8,12,26) 109.8648 -DE/DX = 0.0 ! ! A42 A(25,12,26) 105.8047 -DE/DX = 0.0 ! ! A43 A(10,13,27) 105.6616 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) -0.4202 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) 179.7448 -DE/DX = 0.0 ! ! D3 D(16,1,2,4) 179.6035 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.2315 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) 0.2574 -DE/DX = 0.0 ! ! D6 D(2,1,3,18) 179.4733 -DE/DX = 0.0 ! ! D7 D(16,1,3,6) -179.7662 -DE/DX = 0.0 ! ! D8 D(16,1,3,18) -0.5503 -DE/DX = 0.0 ! ! D9 D(1,2,4,7) -0.0229 -DE/DX = 0.0 ! ! D10 D(1,2,4,19) -179.8189 -DE/DX = 0.0 ! ! D11 D(17,2,4,7) 179.8132 -DE/DX = 0.0 ! ! D12 D(17,2,4,19) 0.0173 -DE/DX = 0.0 ! ! D13 D(1,3,6,7) 0.3352 -DE/DX = 0.0 ! ! D14 D(1,3,6,9) 179.1916 -DE/DX = 0.0 ! ! D15 D(18,3,6,7) -178.8773 -DE/DX = 0.0 ! ! D16 D(18,3,6,9) -0.0209 -DE/DX = 0.0 ! ! D17 D(2,4,7,6) 0.6188 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 179.9416 -DE/DX = 0.0 ! ! D19 D(19,4,7,6) -179.5816 -DE/DX = 0.0 ! ! D20 D(19,4,7,11) -0.2589 -DE/DX = 0.0 ! ! D21 D(9,5,8,10) 150.8461 -DE/DX = 0.0 ! ! D22 D(9,5,8,12) -79.34 -DE/DX = 0.0 ! ! D23 D(9,5,8,22) 36.6162 -DE/DX = 0.0 ! ! D24 D(20,5,8,10) 30.5961 -DE/DX = 0.0 ! ! D25 D(20,5,8,12) 160.4101 -DE/DX = 0.0 ! ! D26 D(20,5,8,22) -83.6338 -DE/DX = 0.0 ! ! D27 D(21,5,8,10) -86.2128 -DE/DX = 0.0 ! ! D28 D(21,5,8,12) 43.6011 -DE/DX = 0.0 ! ! D29 D(21,5,8,22) 159.5572 -DE/DX = 0.0 ! ! D30 D(8,5,9,6) 162.2798 -DE/DX = 0.0 ! ! D31 D(8,5,9,14) -19.7878 -DE/DX = 0.0 ! ! D32 D(20,5,9,6) -76.8431 -DE/DX = 0.0 ! ! D33 D(20,5,9,14) 101.0893 -DE/DX = 0.0 ! ! D34 D(21,5,9,6) 40.1627 -DE/DX = 0.0 ! ! D35 D(21,5,9,14) -141.9049 -DE/DX = 0.0 ! ! D36 D(3,6,7,4) -0.7593 -DE/DX = 0.0 ! ! D37 D(3,6,7,11) 179.9346 -DE/DX = 0.0 ! ! D38 D(9,6,7,4) -179.6198 -DE/DX = 0.0 ! ! D39 D(9,6,7,11) 1.0741 -DE/DX = 0.0 ! ! D40 D(3,6,9,5) 3.2072 -DE/DX = 0.0 ! ! D41 D(3,6,9,14) -174.6426 -DE/DX = 0.0 ! ! D42 D(7,6,9,5) -177.9659 -DE/DX = 0.0 ! ! D43 D(7,6,9,14) 4.1843 -DE/DX = 0.0 ! ! D44 D(4,7,11,23) 4.4511 -DE/DX = 0.0001 ! ! D45 D(4,7,11,24) 175.403 -DE/DX = 0.0 ! ! D46 D(6,7,11,23) -176.2498 -DE/DX = 0.0001 ! ! D47 D(6,7,11,24) -5.2979 -DE/DX = 0.0 ! ! D48 D(5,8,10,13) 148.1905 -DE/DX = 0.0 ! ! D49 D(5,8,10,15) -33.8348 -DE/DX = 0.0 ! ! D50 D(12,8,10,13) 21.5501 -DE/DX = 0.0 ! ! D51 D(12,8,10,15) -160.4752 -DE/DX = 0.0 ! ! D52 D(22,8,10,13) -96.9547 -DE/DX = 0.0 ! ! D53 D(22,8,10,15) 81.02 -DE/DX = 0.0 ! ! D54 D(5,8,12,25) 170.1806 -DE/DX = 0.0 ! ! D55 D(5,8,12,26) -73.78 -DE/DX = 0.0 ! ! D56 D(10,8,12,25) -63.2413 -DE/DX = 0.0 ! ! D57 D(10,8,12,26) 52.7981 -DE/DX = 0.0 ! ! D58 D(22,8,12,25) 54.4895 -DE/DX = 0.0 ! ! D59 D(22,8,12,26) 170.5289 -DE/DX = 0.0 ! ! D60 D(8,10,13,27) 177.1422 -DE/DX = 0.0 ! ! D61 D(15,10,13,27) -0.9204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404397 0.000000 3 C 1.383922 2.399956 0.000000 4 C 2.421993 1.381886 2.777473 0.000000 5 C 4.340005 5.211658 2.958289 5.045185 0.000000 6 C 2.452119 2.819797 1.412924 2.450164 2.596141 7 C 2.835121 2.438919 2.442559 1.416483 3.918446 8 C 5.822481 6.621085 4.443923 6.301896 1.532684 9 C 3.796399 4.293448 2.513667 3.808935 1.533987 10 C 6.750510 7.708238 5.393485 7.535702 2.515709 11 N 4.193269 3.666964 3.701675 2.398240 4.439059 12 N 6.215010 6.948318 4.915170 6.602712 2.458921 13 O 7.868194 8.833492 6.521159 8.647105 3.656961 14 O 4.822458 5.067535 3.642792 4.284143 2.384156 15 O 6.787956 7.806907 5.488744 7.733592 2.893514 16 H 1.085326 2.169109 2.149357 3.405626 4.942133 17 H 2.163460 1.087238 3.387720 2.135660 6.269220 18 H 2.127070 3.378590 1.084461 3.861810 2.548282 19 H 3.408828 2.146714 3.865272 1.087800 6.016289 20 H 4.430378 5.388046 3.116104 5.339592 1.096940 21 H 4.001479 5.031482 2.704585 5.091723 1.095175 22 H 6.228278 6.851083 4.862208 6.331952 2.125656 23 H 4.761886 3.964491 4.498198 2.588420 5.445444 24 H 4.772564 4.475453 4.012549 3.307559 4.017923 25 H 7.206278 7.888490 5.901338 7.455935 3.342731 26 H 6.257704 7.124424 5.017268 6.959668 2.774655 27 H 8.476353 9.503326 7.149178 9.380120 4.340182 6 7 8 9 10 6 C 0.000000 7 C 1.434174 0.000000 8 C 3.891583 5.045004 0.000000 9 C 1.473757 2.527773 2.540066 0.000000 10 C 5.087948 6.338521 1.532888 3.822837 0.000000 11 N 2.441755 1.358590 5.246183 2.907829 6.619852 12 N 4.355825 5.388210 1.461006 3.163829 2.542246 13 O 6.210249 7.431044 2.403162 4.919965 1.358550 14 O 2.375407 2.873377 2.746433 1.235937 4.091260 15 O 5.333370 6.613664 2.447625 4.202323 1.212493 16 H 3.432570 3.920433 6.434106 4.662535 7.203317 17 H 3.907015 3.417306 7.691938 5.380681 8.753727 18 H 2.158002 3.425865 4.033282 2.717317 4.751916 19 H 3.431489 2.158267 7.192423 4.681422 8.475394 20 H 2.983359 4.310588 2.162405 2.149684 2.546860 21 H 2.770429 4.157647 2.157849 2.177351 2.970514 22 H 4.034615 4.976431 1.098222 2.564116 2.112696 23 H 3.351390 2.057061 6.228092 3.913780 7.604012 24 H 2.616841 2.042519 4.588884 2.522232 5.961781 25 H 5.250959 6.190581 2.045296 3.978627 2.792255 26 H 4.729516 5.866119 2.045916 3.724201 2.718287 27 H 6.930423 8.189369 3.226839 5.670988 1.874594 11 12 13 14 15 11 N 0.000000 12 N 5.527299 0.000000 13 O 7.637664 2.736561 0.000000 14 O 2.643200 3.298024 5.076485 0.000000 15 O 6.990145 3.667413 2.249185 4.570795 0.000000 16 H 5.278537 6.824960 8.290568 5.766473 7.156133 17 H 4.532508 7.989568 9.875768 6.135030 8.819023 18 H 4.589704 4.574373 5.855068 3.946900 4.775303 19 H 2.614979 7.443391 9.570671 4.954144 8.696735 20 H 4.910921 3.378485 3.859175 2.965714 2.425784 21 H 4.889277 2.582988 3.916563 3.206287 3.390002 22 H 4.914453 2.069179 2.918215 2.275875 2.863383 23 H 1.007543 6.466890 8.609650 3.575326 7.963407 24 H 1.013148 4.907836 6.932018 1.874731 6.386737 25 H 6.162487 1.017574 2.573107 3.861071 3.993171 26 H 6.186637 1.019363 2.723297 4.109435 3.795449 27 H 8.435530 3.700653 0.975992 5.861090 2.265340 16 17 18 19 20 16 H 0.000000 17 H 2.501293 0.000000 18 H 2.453318 4.277909 0.000000 19 H 4.305786 2.461880 4.949603 0.000000 20 H 4.926687 6.408739 2.569146 6.330603 0.000000 21 H 4.448556 6.032624 2.075125 6.116824 1.761224 22 H 6.958217 7.937888 4.641448 7.122780 2.614262 23 H 5.830094 4.652455 5.456539 2.366432 5.889077 24 H 5.844123 5.415130 4.732714 3.621861 4.529125 25 H 7.837349 8.935316 5.577444 8.241210 4.169350 26 H 6.727835 8.122150 4.520932 7.857777 3.625933 27 H 8.828237 10.531505 6.407073 10.325952 4.334779 21 22 23 24 25 21 H 0.000000 22 H 3.015213 0.000000 23 H 5.880683 5.842783 0.000000 24 H 4.631832 4.111318 1.760015 0.000000 25 H 3.572657 2.320911 7.058247 5.443369 0.000000 26 H 2.508310 2.922596 7.137967 5.676228 1.624680 27 H 4.590747 3.687758 9.411078 7.732899 3.534562 26 27 26 H 0.000000 27 H 3.612899 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974677 -2.022032 0.284453 2 6 0 4.101600 -1.186805 0.215396 3 6 0 1.717755 -1.457666 0.154538 4 6 0 3.961703 0.172960 0.012725 5 6 0 -1.047012 -0.427884 -0.062458 6 6 0 1.524739 -0.073068 -0.050368 7 6 0 2.684080 0.767247 -0.131940 8 6 0 -2.334902 0.365383 0.184910 9 6 0 0.172277 0.492399 -0.202202 10 6 0 -3.542591 -0.392418 -0.378092 11 7 0 2.586683 2.107983 -0.328687 12 7 0 -2.422967 0.770476 1.585867 13 8 0 -4.672272 -0.170219 0.343092 14 8 0 -0.017680 1.682043 -0.478256 15 8 0 -3.541819 -1.088487 -1.370879 16 1 0 3.086288 -3.090732 0.437282 17 1 0 5.098082 -1.609113 0.319155 18 1 0 0.851023 -2.107878 0.199884 19 1 0 4.840019 0.812356 -0.042430 20 1 0 -1.148114 -1.012525 -0.985089 21 1 0 -0.900806 -1.143283 0.753776 22 1 0 -2.257518 1.284169 -0.411694 23 1 0 3.420030 2.663612 -0.438010 24 1 0 1.668662 2.500814 -0.500123 25 1 0 -3.189317 1.428497 1.709048 26 1 0 -2.653289 -0.035647 2.165712 27 1 0 -5.380855 -0.654887 -0.121199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3763658 0.2781287 0.2514296 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20144 -19.14115 -19.13270 -14.34035 -14.31794 Alpha occ. eigenvalues -- -10.31887 -10.27160 -10.24196 -10.22835 -10.19648 Alpha occ. eigenvalues -- -10.19503 -10.19194 -10.19109 -10.18605 -10.18028 Alpha occ. eigenvalues -- -1.10798 -1.03081 -1.01617 -0.92287 -0.89255 Alpha occ. eigenvalues -- -0.83918 -0.77391 -0.74770 -0.72797 -0.68294 Alpha occ. eigenvalues -- -0.63284 -0.61110 -0.58964 -0.55572 -0.53009 Alpha occ. eigenvalues -- -0.51151 -0.50297 -0.50212 -0.48363 -0.47201 Alpha occ. eigenvalues -- -0.44922 -0.44555 -0.43869 -0.43159 -0.42598 Alpha occ. eigenvalues -- -0.40686 -0.40357 -0.38533 -0.38077 -0.36894 Alpha occ. eigenvalues -- -0.35736 -0.34644 -0.34392 -0.32025 -0.31217 Alpha occ. eigenvalues -- -0.29690 -0.25401 -0.24815 -0.23477 -0.20071 Alpha virt. eigenvalues -- -0.04607 0.00637 0.01566 0.04923 0.06661 Alpha virt. eigenvalues -- 0.09139 0.09923 0.10299 0.12249 0.14002 Alpha virt. eigenvalues -- 0.15821 0.16386 0.17043 0.17649 0.18653 Alpha virt. eigenvalues -- 0.18959 0.20283 0.21811 0.22735 0.25204 Alpha virt. eigenvalues -- 0.26083 0.27310 0.29497 0.32338 0.33061 Alpha virt. eigenvalues -- 0.34427 0.36488 0.37645 0.40283 0.41231 Alpha virt. eigenvalues -- 0.50116 0.51115 0.52454 0.52891 0.54233 Alpha virt. eigenvalues -- 0.54916 0.56567 0.57129 0.57801 0.59341 Alpha virt. eigenvalues -- 0.59433 0.60656 0.60860 0.61405 0.61743 Alpha virt. eigenvalues -- 0.62466 0.65440 0.66054 0.66857 0.67130 Alpha virt. eigenvalues -- 0.67441 0.69567 0.70699 0.71882 0.73416 Alpha virt. eigenvalues -- 0.75412 0.76320 0.77790 0.80761 0.81526 Alpha virt. eigenvalues -- 0.82271 0.82984 0.84101 0.84670 0.86608 Alpha virt. eigenvalues -- 0.87159 0.88413 0.89195 0.90288 0.90647 Alpha virt. eigenvalues -- 0.92379 0.92755 0.94461 0.95519 0.95597 Alpha virt. eigenvalues -- 0.96918 0.97409 0.98729 1.01420 1.01912 Alpha virt. eigenvalues -- 1.03827 1.04974 1.06305 1.07905 1.08894 Alpha virt. eigenvalues -- 1.10020 1.14683 1.15625 1.16098 1.20477 Alpha virt. eigenvalues -- 1.24446 1.26179 1.30925 1.31538 1.32156 Alpha virt. eigenvalues -- 1.34503 1.35793 1.37656 1.40215 1.42980 Alpha virt. eigenvalues -- 1.43686 1.44694 1.47183 1.48360 1.50102 Alpha virt. eigenvalues -- 1.52456 1.54012 1.57005 1.60076 1.62968 Alpha virt. eigenvalues -- 1.66445 1.68350 1.70917 1.71448 1.74073 Alpha virt. eigenvalues -- 1.76117 1.77607 1.78427 1.79024 1.79333 Alpha virt. eigenvalues -- 1.80302 1.81584 1.83872 1.86546 1.89362 Alpha virt. eigenvalues -- 1.90203 1.90922 1.93885 1.95187 1.96731 Alpha virt. eigenvalues -- 1.98306 1.99484 2.01587 2.03417 2.03804 Alpha virt. eigenvalues -- 2.06486 2.09321 2.10277 2.11851 2.14245 Alpha virt. eigenvalues -- 2.17870 2.18379 2.20203 2.24030 2.27099 Alpha virt. eigenvalues -- 2.27245 2.29725 2.30439 2.32643 2.37168 Alpha virt. eigenvalues -- 2.38209 2.39990 2.40326 2.45696 2.47080 Alpha virt. eigenvalues -- 2.49716 2.52985 2.53478 2.57833 2.60584 Alpha virt. eigenvalues -- 2.61108 2.62840 2.65170 2.66441 2.68716 Alpha virt. eigenvalues -- 2.70486 2.73075 2.75993 2.78518 2.83599 Alpha virt. eigenvalues -- 2.86593 2.90040 2.93241 2.97852 3.02789 Alpha virt. eigenvalues -- 3.04400 3.10578 3.23808 3.41956 3.74378 Alpha virt. eigenvalues -- 3.87472 3.89312 4.05254 4.08599 4.12896 Alpha virt. eigenvalues -- 4.13970 4.19437 4.26578 4.34757 4.36308 Alpha virt. eigenvalues -- 4.39433 4.60588 4.61607 4.75042 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.145626 2 C -0.125098 3 C -0.201009 4 C -0.180216 5 C -0.367809 6 C 0.051500 7 C 0.332829 8 C -0.078011 9 C 0.437014 10 C 0.563463 11 N -0.827747 12 N -0.698171 13 O -0.575608 14 O -0.525651 15 O -0.465342 16 H 0.125853 17 H 0.132560 18 H 0.135298 19 H 0.119868 20 H 0.200695 21 H 0.157689 22 H 0.207311 23 H 0.327047 24 H 0.381136 25 H 0.311476 26 H 0.296795 27 H 0.409753 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019773 2 C 0.007462 3 C -0.065710 4 C -0.060347 5 C -0.009424 6 C 0.051500 7 C 0.332829 8 C 0.129300 9 C 0.437014 10 C 0.563463 11 N -0.119564 12 N -0.089901 13 O -0.165855 14 O -0.525651 15 O -0.465342 16 H 0.000000 17 H 0.000000 18 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4230.6393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2579 Y= -0.2919 Z= 1.0366 Tot= 1.1074 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H12N2O3\MILO\27-Sep-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_kynurenine_3622\\0,1\C,0.9152359 292,-3.0737375572,-1.6530911913\C,2.2481009431,-2.9791519012,-2.085358 6823\C,0.3392328847,-1.9833505341,-1.0249854493\C,2.9712276712,-1.8168 428048,-1.8963263182\C,-1.0464881325,0.2273415689,0.3693222106\C,1.039 4820812,-0.7757715329,-0.8064491149\C,2.3958010229,-0.6874165003,-1.26 41045437\C,-1.4010055355,1.3233876065,1.3803227339\C,0.3896989331,0.37 24736466,-0.1497339123\C,-2.9037159289,1.6226496937,1.3350418058\N,3.1 388298868,0.4373416416,-1.0950052325\N,-0.845684489,1.0045506191,2.693 5245654\O,-3.3909127383,1.9989599665,2.5461103056\O,0.9484128523,1.468 8858172,-0.034583059\O,-3.6051093911,1.5784090442,0.3469989928\H,0.346 4454071,-3.9850200528,-1.8079289901\H,2.7211264882,-3.8255197898,-2.57 72883797\H,-0.6929163997,-2.0581900111,-0.7007600853\H,4.0022575757,-1 .7509958149,-2.2368402946\H,-1.7316474377,0.2817349312,-0.4855900033\H ,-1.1932999309,-0.7536699824,0.8335115534\H,-0.9058694329,2.2410077209 ,1.0354970228\H,4.0696451824,0.489169274,-1.477156347\H,2.6861027864,1 .2555379386,-0.7050547884\H,-0.9429815185,1.8046242413,3.3147113091\H, -1.3828154613,0.2523571558,3.1234047342\H,-4.3326100389,2.2081898298,2 .3978237935\\Version=IA64L-G03RevC.02\State=1-A\HF=-723.4764568\RMSD=3 .603e-09\RMSF=4.000e-05\Dipole=0.1033822,-0.3259105,0.2699981\PG=C01 [ X(C10H12N2O3)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 27 minutes 46.1 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:52:01 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6054.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10493. 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 27-Sep-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 ------------------------------------------------- ----------------- L_kynurenine_3622 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.9152359292,-3.0737375572,-1.6530911913 C,0,2.2481009431,-2.9791519012,-2.0853586823 C,0,0.3392328847,-1.9833505341,-1.0249854493 C,0,2.9712276712,-1.8168428048,-1.8963263182 C,0,-1.0464881325,0.2273415689,0.3693222106 C,0,1.0394820812,-0.7757715329,-0.8064491149 C,0,2.3958010229,-0.6874165003,-1.2641045437 C,0,-1.4010055355,1.3233876065,1.3803227339 C,0,0.3896989331,0.3724736466,-0.1497339123 C,0,-2.9037159289,1.6226496937,1.3350418058 N,0,3.1388298868,0.4373416416,-1.0950052325 N,0,-0.845684489,1.0045506191,2.6935245654 O,0,-3.3909127383,1.9989599665,2.5461103056 O,0,0.9484128523,1.4688858172,-0.034583059 O,0,-3.6051093911,1.5784090442,0.3469989928 H,0,0.3464454071,-3.9850200528,-1.8079289901 H,0,2.7211264882,-3.8255197898,-2.5772883797 H,0,-0.6929163997,-2.0581900111,-0.7007600853 H,0,4.0022575757,-1.7509958149,-2.2368402946 H,0,-1.7316474377,0.2817349312,-0.4855900033 H,0,-1.1932999309,-0.7536699824,0.8335115534 H,0,-0.9058694329,2.2410077209,1.0354970228 H,0,4.0696451824,0.489169274,-1.477156347 H,0,2.6861027864,1.2555379386,-0.7050547884 H,0,-0.9429815185,1.8046242413,3.3147113091 H,0,-1.3828154613,0.2523571558,3.1234047342 H,0,-4.3326100389,2.2081898298,2.3978237935 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404397 0.000000 3 C 1.383922 2.399956 0.000000 4 C 2.421993 1.381886 2.777473 0.000000 5 C 4.340005 5.211658 2.958289 5.045185 0.000000 6 C 2.452119 2.819797 1.412924 2.450164 2.596141 7 C 2.835121 2.438919 2.442559 1.416483 3.918446 8 C 5.822481 6.621085 4.443923 6.301896 1.532684 9 C 3.796399 4.293448 2.513667 3.808935 1.533987 10 C 6.750510 7.708238 5.393485 7.535702 2.515709 11 N 4.193269 3.666964 3.701675 2.398240 4.439059 12 N 6.215010 6.948318 4.915170 6.602712 2.458921 13 O 7.868194 8.833492 6.521159 8.647105 3.656961 14 O 4.822458 5.067535 3.642792 4.284143 2.384156 15 O 6.787956 7.806907 5.488744 7.733592 2.893514 16 H 1.085326 2.169109 2.149357 3.405626 4.942133 17 H 2.163460 1.087238 3.387720 2.135660 6.269220 18 H 2.127070 3.378590 1.084461 3.861810 2.548282 19 H 3.408828 2.146714 3.865272 1.087800 6.016289 20 H 4.430378 5.388046 3.116104 5.339592 1.096940 21 H 4.001479 5.031482 2.704585 5.091723 1.095175 22 H 6.228278 6.851083 4.862208 6.331952 2.125656 23 H 4.761886 3.964491 4.498198 2.588420 5.445444 24 H 4.772564 4.475453 4.012549 3.307559 4.017923 25 H 7.206278 7.888490 5.901338 7.455935 3.342731 26 H 6.257704 7.124424 5.017268 6.959668 2.774655 27 H 8.476353 9.503326 7.149178 9.380120 4.340182 6 7 8 9 10 6 C 0.000000 7 C 1.434174 0.000000 8 C 3.891583 5.045004 0.000000 9 C 1.473757 2.527773 2.540066 0.000000 10 C 5.087948 6.338521 1.532888 3.822837 0.000000 11 N 2.441755 1.358590 5.246183 2.907829 6.619852 12 N 4.355825 5.388210 1.461006 3.163829 2.542246 13 O 6.210249 7.431044 2.403162 4.919965 1.358550 14 O 2.375407 2.873377 2.746433 1.235937 4.091260 15 O 5.333370 6.613664 2.447625 4.202323 1.212493 16 H 3.432570 3.920433 6.434106 4.662535 7.203317 17 H 3.907015 3.417306 7.691938 5.380681 8.753727 18 H 2.158002 3.425865 4.033282 2.717317 4.751916 19 H 3.431489 2.158267 7.192423 4.681422 8.475394 20 H 2.983359 4.310588 2.162405 2.149684 2.546860 21 H 2.770429 4.157647 2.157849 2.177351 2.970514 22 H 4.034615 4.976431 1.098222 2.564116 2.112696 23 H 3.351390 2.057061 6.228092 3.913780 7.604012 24 H 2.616841 2.042519 4.588884 2.522232 5.961781 25 H 5.250959 6.190581 2.045296 3.978627 2.792255 26 H 4.729516 5.866119 2.045916 3.724201 2.718287 27 H 6.930423 8.189369 3.226839 5.670988 1.874594 11 12 13 14 15 11 N 0.000000 12 N 5.527299 0.000000 13 O 7.637664 2.736561 0.000000 14 O 2.643200 3.298024 5.076485 0.000000 15 O 6.990145 3.667413 2.249185 4.570795 0.000000 16 H 5.278537 6.824960 8.290568 5.766473 7.156133 17 H 4.532508 7.989568 9.875768 6.135030 8.819023 18 H 4.589704 4.574373 5.855068 3.946900 4.775303 19 H 2.614979 7.443391 9.570671 4.954144 8.696735 20 H 4.910921 3.378485 3.859175 2.965714 2.425784 21 H 4.889277 2.582988 3.916563 3.206287 3.390002 22 H 4.914453 2.069179 2.918215 2.275875 2.863383 23 H 1.007543 6.466890 8.609650 3.575326 7.963407 24 H 1.013148 4.907836 6.932018 1.874731 6.386737 25 H 6.162487 1.017574 2.573107 3.861071 3.993171 26 H 6.186637 1.019363 2.723297 4.109435 3.795449 27 H 8.435530 3.700653 0.975992 5.861090 2.265340 16 17 18 19 20 16 H 0.000000 17 H 2.501293 0.000000 18 H 2.453318 4.277909 0.000000 19 H 4.305786 2.461880 4.949603 0.000000 20 H 4.926687 6.408739 2.569146 6.330603 0.000000 21 H 4.448556 6.032624 2.075125 6.116824 1.761224 22 H 6.958217 7.937888 4.641448 7.122780 2.614262 23 H 5.830094 4.652455 5.456539 2.366432 5.889077 24 H 5.844123 5.415130 4.732714 3.621861 4.529125 25 H 7.837349 8.935316 5.577444 8.241210 4.169350 26 H 6.727835 8.122150 4.520932 7.857777 3.625933 27 H 8.828237 10.531505 6.407073 10.325952 4.334779 21 22 23 24 25 21 H 0.000000 22 H 3.015213 0.000000 23 H 5.880683 5.842783 0.000000 24 H 4.631832 4.111318 1.760015 0.000000 25 H 3.572657 2.320911 7.058247 5.443369 0.000000 26 H 2.508310 2.922596 7.137967 5.676228 1.624680 27 H 4.590747 3.687758 9.411078 7.732899 3.534562 26 27 26 H 0.000000 27 H 3.612899 0.000000 Framework group C1[X(C10H12N2O3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974677 -2.022032 0.284453 2 6 0 4.101600 -1.186805 0.215396 3 6 0 1.717755 -1.457666 0.154538 4 6 0 3.961703 0.172960 0.012725 5 6 0 -1.047012 -0.427884 -0.062458 6 6 0 1.524739 -0.073068 -0.050368 7 6 0 2.684080 0.767247 -0.131940 8 6 0 -2.334902 0.365383 0.184910 9 6 0 0.172277 0.492399 -0.202202 10 6 0 -3.542591 -0.392418 -0.378092 11 7 0 2.586683 2.107983 -0.328687 12 7 0 -2.422967 0.770476 1.585867 13 8 0 -4.672272 -0.170219 0.343092 14 8 0 -0.017680 1.682043 -0.478256 15 8 0 -3.541819 -1.088487 -1.370879 16 1 0 3.086288 -3.090732 0.437282 17 1 0 5.098082 -1.609113 0.319155 18 1 0 0.851023 -2.107878 0.199884 19 1 0 4.840019 0.812356 -0.042430 20 1 0 -1.148114 -1.012525 -0.985089 21 1 0 -0.900806 -1.143283 0.753776 22 1 0 -2.257518 1.284169 -0.411694 23 1 0 3.420030 2.663612 -0.438010 24 1 0 1.668662 2.500814 -0.500123 25 1 0 -3.189317 1.428497 1.709048 26 1 0 -2.653289 -0.035647 2.165712 27 1 0 -5.380855 -0.654887 -0.121199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3763658 0.2781287 0.2514296 195 basis functions, 297 primitive gaussians, 195 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 955.3736271804 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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) 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) SCF Done: E(RPBE+HF-PBE) = -718.759207431 A.U. after 12 cycles Convg = 0.9787D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 195 NOA= 55 NOB= 55 NVA= 140 NVB= 140 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= 1 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 C Isotropic = 104.6846 Anisotropy = 135.9576 XX= 96.0821 YX= 3.9782 ZX= -4.7632 XY= 3.0723 YY= 26.1839 ZY= 23.6914 XZ= -4.8845 YZ= 23.8890 ZZ= 191.7879 Eigenvalues: 22.5978 96.1331 195.3230 2 C Isotropic = 86.6588 Anisotropy = 161.6947 XX= 4.6619 YX= 22.3039 ZX= -11.5769 XY= 22.7325 YY= 63.9293 ZY= 19.5408 XZ= -11.0070 YZ= 18.1602 ZZ= 191.3852 Eigenvalues: -4.3707 69.8918 194.4552 3 C Isotropic = 89.2048 Anisotropy = 154.8887 XX= 34.7746 YX= -39.7637 ZX= -1.9238 XY= -27.9217 YY= 43.6615 ZY= 18.6392 XZ= -4.4770 YZ= 22.6885 ZZ= 189.1783 Eigenvalues: 4.3865 70.7641 192.4639 4 C Isotropic = 103.6769 Anisotropy = 112.6265 XX= 49.5907 YX= -31.2909 ZX= -1.0688 XY= -29.8540 YY= 84.5181 ZY= 12.3178 XZ= -0.7596 YZ= 12.5066 ZZ= 176.9217 Eigenvalues: 31.6395 100.6300 178.7612 5 C Isotropic = 164.9965 Anisotropy = 34.1558 XX= 186.3068 YX= -2.2404 ZX= -8.0843 XY= 2.2192 YY= 149.9898 ZY= 4.6404 XZ= -4.5970 YZ= 10.5340 ZZ= 158.6930 Eigenvalues: 145.3391 161.8835 187.7670 6 C Isotropic = 101.5909 Anisotropy = 122.4097 XX= 61.9398 YX= 4.9269 ZX= -6.0665 XY= 1.4825 YY= 62.4150 ZY= 18.4168 XZ= -6.3772 YZ= 16.3763 ZZ= 180.4179 Eigenvalues: 56.6362 64.9391 183.1974 7 C Isotropic = 73.9697 Anisotropy = 146.5885 XX= 34.0471 YX= -0.1884 ZX= -6.3869 XY= -7.8522 YY= 20.4630 ZY= 23.0507 XZ= -4.8120 YZ= 26.2135 ZZ= 167.3990 Eigenvalues: 15.9180 34.2957 171.6954 8 C Isotropic = 158.1105 Anisotropy = 28.3519 XX= 168.6369 YX= 4.1847 ZX= 4.7160 XY= 7.0589 YY= 140.4784 ZY= 12.9907 XZ= 4.6836 YZ= 15.3417 ZZ= 165.2160 Eigenvalues: 133.7427 163.5770 177.0117 9 C Isotropic = 28.4128 Anisotropy = 144.4117 XX= -38.4623 YX= -1.9834 ZX= -3.3294 XY= -14.0888 YY= 4.7995 ZY= 27.3310 XZ= -2.8623 YZ= 24.6848 ZZ= 118.9013 Eigenvalues: -39.9235 0.4747 124.6873 10 C Isotropic = 45.8976 Anisotropy = 92.3862 XX= -29.2047 YX= -23.4797 ZX= 17.2064 XY= -0.7763 YY= 94.5343 ZY= -18.6731 XZ= 49.9166 YZ= -11.1116 ZZ= 72.3632 Eigenvalues: -39.7005 69.9049 107.4884 11 N Isotropic = 201.5497 Anisotropy = 71.7272 XX= 142.0700 YX= -20.2943 ZX= -1.1705 XY= -0.5517 YY= 248.1871 ZY= -4.7999 XZ= -1.4429 YZ= 9.3978 ZZ= 214.3921 Eigenvalues: 141.0401 214.2412 249.3679 12 N Isotropic = 241.6076 Anisotropy = 21.3989 XX= 230.1446 YX= -20.4397 ZX= -3.4744 XY= -17.0757 YY= 241.1511 ZY= -3.7558 XZ= -5.4870 YZ= -0.2163 ZZ= 253.5270 Eigenvalues: 215.4990 253.4503 255.8735 13 O Isotropic = 156.1146 Anisotropy = 167.1667 XX= 211.7756 YX= -25.5065 ZX= -41.7076 XY= -106.6339 YY= 136.2797 ZY= -60.9658 XZ= -130.1195 YZ= -86.2306 ZZ= 120.2886 Eigenvalues: -0.7794 201.5643 267.5591 14 O Isotropic = -167.8796 Anisotropy = 826.3189 XX= -275.6592 YX= 103.3747 ZX= -37.8726 XY= 57.3184 YY= -576.3376 ZY= 212.7027 XZ= -12.8723 YZ= 151.0655 ZZ= 348.3580 Eigenvalues: -630.5570 -256.0816 382.9997 15 O Isotropic = -54.8127 Anisotropy = 544.3120 XX= -178.2512 YX= -67.0441 ZX= 72.8343 XY= -55.6067 YY= 91.0428 ZY= -287.1692 XZ= 92.9483 YZ= -249.3449 ZZ= -77.2296 Eigenvalues: -284.6420 -187.8580 308.0620 16 H Isotropic = 25.4600 Anisotropy = 3.6033 XX= 26.8512 YX= -0.7447 ZX= 0.2561 XY= -0.6444 YY= 27.2540 ZY= -0.7554 XZ= 0.1532 YZ= -0.6683 ZZ= 22.2748 Eigenvalues: 22.1726 26.3452 27.8622 17 H Isotropic = 24.8798 Anisotropy = 2.7120 XX= 26.1483 YX= -0.2744 ZX= 0.2152 XY= -0.1606 YY= 26.4635 ZY= -0.6836 XZ= 0.2417 YZ= -0.7110 ZZ= 22.0276 Eigenvalues: 21.9117 26.0399 26.6878 18 H Isotropic = 24.3645 Anisotropy = 8.1420 XX= 27.9418 YX= -3.1286 ZX= 0.3620 XY= -2.5961 YY= 25.2119 ZY= -0.8517 XZ= 0.1841 YZ= -0.7583 ZZ= 19.9398 Eigenvalues: 19.8161 23.4849 29.7924 19 H Isotropic = 25.6568 Anisotropy = 3.9693 XX= 27.9462 YX= -0.6689 ZX= 0.3646 XY= -0.4863 YY= 27.0519 ZY= -0.7929 XZ= 0.3422 YZ= -0.8126 ZZ= 21.9723 Eigenvalues: 21.8372 26.8302 28.3030 20 H Isotropic = 28.3124 Anisotropy = 6.7307 XX= 30.3979 YX= 0.0374 ZX= 0.2669 XY= -0.7196 YY= 26.5891 ZY= 4.6602 XZ= 1.5965 YZ= 6.1219 ZZ= 27.9504 Eigenvalues: 21.7477 30.3900 32.7996 21 H Isotropic = 28.6089 Anisotropy = 8.1396 XX= 32.0788 YX= -2.1050 ZX= -0.2138 XY= -4.2746 YY= 28.3085 ZY= -2.6980 XZ= -1.2554 YZ= -3.8825 ZZ= 25.4394 Eigenvalues: 22.6486 29.1428 34.0353 22 H Isotropic = 27.2108 Anisotropy = 7.1272 XX= 26.6217 YX= 0.6731 ZX= -0.4566 XY= 1.6803 YY= 28.9257 ZY= -3.3862 XZ= -1.0907 YZ= -4.2758 ZZ= 26.0848 Eigenvalues: 23.4190 26.2511 31.9622 23 H Isotropic = 28.3538 Anisotropy = 13.9587 XX= 30.9641 YX= 3.9567 ZX= -0.4579 XY= 7.3519 YY= 32.5296 ZY= -1.8319 XZ= -0.7886 YZ= -1.8872 ZZ= 21.5677 Eigenvalues: 21.2474 26.1544 37.6596 24 H Isotropic = 22.8111 Anisotropy = 18.6252 XX= 33.9205 YX= -1.4731 ZX= 1.6415 XY= -4.9363 YY= 23.9442 ZY= -3.3470 XZ= 2.4465 YZ= -3.7891 ZZ= 10.5687 Eigenvalues: 9.6144 23.5910 35.2279 25 H Isotropic = 31.2400 Anisotropy = 16.1998 XX= 32.1703 YX= -7.9281 ZX= -2.2866 XY= -7.2180 YY= 32.8850 ZY= 3.6038 XZ= -4.4072 YZ= 4.0555 ZZ= 28.6648 Eigenvalues: 24.9221 26.7580 42.0399 26 H Isotropic = 31.9795 Anisotropy = 12.9986 XX= 27.3264 YX= 0.5143 ZX= -2.4823 XY= -0.1058 YY= 32.2088 ZY= -5.0527 XZ= -3.3038 YZ= -5.8993 ZZ= 36.4032 Eigenvalues: 25.9994 29.2938 40.6452 27 H Isotropic = 26.6658 Anisotropy = 12.9547 XX= 34.0714 YX= 4.1492 ZX= 3.6069 XY= 2.3804 YY= 24.7680 ZY= -1.8804 XZ= 1.1712 YZ= -2.3481 ZZ= 21.1581 Eigenvalues: 19.3005 25.3946 35.3023 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16722 -19.11222 -19.11173 -14.32504 -14.29405 Alpha occ. eigenvalues -- -10.30737 -10.26698 -10.23780 -10.21782 -10.18967 Alpha occ. eigenvalues -- -10.18957 -10.18763 -10.18326 -10.17977 -10.17296 Alpha occ. eigenvalues -- -1.14926 -1.08197 -1.05632 -0.95456 -0.91961 Alpha occ. eigenvalues -- -0.87323 -0.80291 -0.77566 -0.75513 -0.70673 Alpha occ. eigenvalues -- -0.65925 -0.63401 -0.60909 -0.57506 -0.55159 Alpha occ. eigenvalues -- -0.53135 -0.52010 -0.51860 -0.48897 -0.48421 Alpha occ. eigenvalues -- -0.46924 -0.46060 -0.45636 -0.44875 -0.44225 Alpha occ. eigenvalues -- -0.42070 -0.41589 -0.39980 -0.39231 -0.38375 Alpha occ. eigenvalues -- -0.36882 -0.35950 -0.35446 -0.32738 -0.32202 Alpha occ. eigenvalues -- -0.30155 -0.26798 -0.25979 -0.22921 -0.20876 Alpha virt. eigenvalues -- -0.03977 0.02001 0.02504 0.05961 0.10524 Alpha virt. eigenvalues -- 0.12271 0.13342 0.14813 0.15416 0.17773 Alpha virt. eigenvalues -- 0.18837 0.19146 0.19618 0.20769 0.21600 Alpha virt. eigenvalues -- 0.22900 0.23552 0.24696 0.24982 0.27976 Alpha virt. eigenvalues -- 0.29030 0.29378 0.32534 0.35486 0.36346 Alpha virt. eigenvalues -- 0.38003 0.40978 0.42895 0.46445 0.48358 Alpha virt. eigenvalues -- 0.59039 0.61548 0.67629 0.70083 0.70530 Alpha virt. eigenvalues -- 0.71526 0.73269 0.74327 0.75829 0.76118 Alpha virt. eigenvalues -- 0.78146 0.78874 0.80513 0.80757 0.81261 Alpha virt. eigenvalues -- 0.82603 0.82930 0.84740 0.85102 0.87207 Alpha virt. eigenvalues -- 0.89072 0.90525 0.91101 0.93878 0.96899 Alpha virt. eigenvalues -- 0.97678 0.98808 0.99271 1.02138 1.04169 Alpha virt. eigenvalues -- 1.07128 1.09686 1.10299 1.11181 1.12369 Alpha virt. eigenvalues -- 1.15056 1.16879 1.19458 1.20574 1.24173 Alpha virt. eigenvalues -- 1.25572 1.26998 1.30299 1.32161 1.33607 Alpha virt. eigenvalues -- 1.38288 1.40366 1.40624 1.44934 1.45721 Alpha virt. eigenvalues -- 1.48588 1.49173 1.53847 1.54377 1.57237 Alpha virt. eigenvalues -- 1.59471 1.61766 1.63705 1.65795 1.69462 Alpha virt. eigenvalues -- 1.72454 1.75685 1.81029 1.85257 1.90708 Alpha virt. eigenvalues -- 1.91707 1.96582 2.01110 2.03998 2.04662 Alpha virt. eigenvalues -- 2.05885 2.07577 2.07817 2.10514 2.12417 Alpha virt. eigenvalues -- 2.17764 2.20301 2.21620 2.23660 2.28259 Alpha virt. eigenvalues -- 2.28863 2.31138 2.34757 2.36093 2.37534 Alpha virt. eigenvalues -- 2.43971 2.45630 2.48395 2.51835 2.54413 Alpha virt. eigenvalues -- 2.59124 2.60277 2.60722 2.63877 2.65502 Alpha virt. eigenvalues -- 2.66850 2.72363 2.74753 2.76753 2.77017 Alpha virt. eigenvalues -- 2.81620 2.84161 2.87970 2.92792 2.93095 Alpha virt. eigenvalues -- 2.95777 3.13789 3.16235 3.46588 3.49563 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.162050 2 C -0.131948 3 C -0.124884 4 C -0.126974 5 C -0.327945 6 C -0.145044 7 C 0.333706 8 C -0.180064 9 C 0.481540 10 C 0.656910 11 N -0.670687 12 N -0.475833 13 O -0.480030 14 O -0.516877 15 O -0.503729 16 H 0.142126 17 H 0.151199 18 H 0.144790 19 H 0.134225 20 H 0.216894 21 H 0.176011 22 H 0.248250 23 H 0.226905 24 H 0.261214 25 H 0.201047 26 H 0.187791 27 H 0.283457 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019924 2 C 0.019251 3 C 0.019906 4 C 0.007252 5 C 0.064960 6 C -0.145044 7 C 0.333706 8 C 0.068186 9 C 0.481540 10 C 0.656910 11 N -0.182568 12 N -0.086994 13 O -0.196573 14 O -0.516877 15 O -0.503729 16 H 0.000000 17 H 0.000000 18 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4230.0958 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0101 Y= -0.1852 Z= 0.8270 Tot= 0.8476 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H12N2O3\MILO\27-Sep-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_kynurenine_3622\\ 0,1\C,0,0.9152359292,-3.0737375572,-1.6530911913\C,0,2.2481009431,-2.9 791519012,-2.0853586823\C,0,0.3392328847,-1.9833505341,-1.0249854493\C ,0,2.9712276712,-1.8168428048,-1.8963263182\C,0,-1.0464881325,0.227341 5689,0.3693222106\C,0,1.0394820812,-0.7757715329,-0.8064491149\C,0,2.3 958010229,-0.6874165003,-1.2641045437\C,0,-1.4010055355,1.3233876065,1 .3803227339\C,0,0.3896989331,0.3724736466,-0.1497339123\C,0,-2.9037159 289,1.6226496937,1.3350418058\N,0,3.1388298868,0.4373416416,-1.0950052 325\N,0,-0.845684489,1.0045506191,2.6935245654\O,0,-3.3909127383,1.998 9599665,2.5461103056\O,0,0.9484128523,1.4688858172,-0.034583059\O,0,-3 .6051093911,1.5784090442,0.3469989928\H,0,0.3464454071,-3.9850200528,- 1.8079289901\H,0,2.7211264882,-3.8255197898,-2.5772883797\H,0,-0.69291 63997,-2.0581900111,-0.7007600853\H,0,4.0022575757,-1.7509958149,-2.23 68402946\H,0,-1.7316474377,0.2817349312,-0.4855900033\H,0,-1.193299930 9,-0.7536699824,0.8335115534\H,0,-0.9058694329,2.2410077209,1.03549702 28\H,0,4.0696451824,0.489169274,-1.477156347\H,0,2.6861027864,1.255537 9386,-0.7050547884\H,0,-0.9429815185,1.8046242413,3.3147113091\H,0,-1. 3828154613,0.2523571558,3.1234047342\H,0,-4.3326100389,2.2081898298,2. 3978237935\\Version=IA64L-G03RevC.02\State=1-A\HF=-718.7592074\RMSD=9. 787e-09\Dipole=0.033309,-0.2047075,0.2611231\PG=C01 [X(C10H12N2O3)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 42.6 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:52:45 2006.