Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16875.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16876. 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 26-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) --------------------------------- ---------------- D_carnitine_3770 ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 2.7678 -0.8935 0.1026 N 1.2608 -1.0135 0.0793 C 0.8364 -1.7587 1.3205 C 0.8919 -1.8309 -1.1349 C 0.6528 0.3825 0.0399 C -0.8989 0.5566 0.0035 O -1.4334 -0.0175 -1.188 C -1.4497 2.0102 0.0865 C -2.8994 2.1327 0.1367 O -3.439 3.2306 0.1043 O -3.6528 1.1708 0.2097 H 3.1574 -0.3778 -0.7798 H 3.1304 -0.3411 0.9739 H 3.2694 -1.8665 0.1324 H 1.0813 -1.2104 2.2346 H 1.3101 -2.7409 1.4047 H -0.2376 -1.9538 1.3509 H 1.4412 -2.7742 -1.1998 H 1.0838 -1.2899 -2.066 H -0.159 -2.1258 -1.146 H 1.0002 0.9493 0.9113 H 1.0408 0.9328 -0.8243 H -1.3179 0.0196 0.8557 H -0.9854 0.4497 -1.9244 H -1.0456 2.4995 0.9766 H -1.0868 2.5683 -0.7813 H -4.3185 3.292 0.1213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,12) 1.0938 estimate D2E/DX2 ! ! R3 R(1,13) 1.0935 estimate D2E/DX2 ! ! R4 R(1,14) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.5086 estimate D2E/DX2 ! ! R6 R(2,4) 1.5095 estimate D2E/DX2 ! ! R7 R(2,5) 1.5232 estimate D2E/DX2 ! ! R8 R(3,15) 1.0937 estimate D2E/DX2 ! ! R9 R(3,16) 1.0937 estimate D2E/DX2 ! ! R10 R(3,17) 1.092 estimate D2E/DX2 ! ! R11 R(4,18) 1.0935 estimate D2E/DX2 ! ! R12 R(4,19) 1.0938 estimate D2E/DX2 ! ! R13 R(4,20) 1.0915 estimate D2E/DX2 ! ! R14 R(5,6) 1.5619 estimate D2E/DX2 ! ! R15 R(5,21) 1.096 estimate D2E/DX2 ! ! R16 R(5,22) 1.0955 estimate D2E/DX2 ! ! R17 R(6,7) 1.4265 estimate D2E/DX2 ! ! R18 R(6,8) 1.5567 estimate D2E/DX2 ! ! R19 R(6,23) 1.091 estimate D2E/DX2 ! ! R20 R(7,24) 0.9804 estimate D2E/DX2 ! ! R21 R(8,9) 1.4557 estimate D2E/DX2 ! ! R22 R(8,25) 1.0932 estimate D2E/DX2 ! ! R23 R(8,26) 1.0937 estimate D2E/DX2 ! ! R24 R(9,10) 1.2238 estimate D2E/DX2 ! ! R25 R(9,11) 1.224 estimate D2E/DX2 ! ! R26 R(10,27) 0.8818 estimate D2E/DX2 ! ! A1 A(2,1,12) 112.3347 estimate D2E/DX2 ! ! A2 A(2,1,13) 112.5119 estimate D2E/DX2 ! ! A3 A(2,1,14) 112.7335 estimate D2E/DX2 ! ! A4 A(12,1,13) 106.6494 estimate D2E/DX2 ! ! A5 A(12,1,14) 106.1241 estimate D2E/DX2 ! ! A6 A(13,1,14) 105.9783 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.8735 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.3954 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.997 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.9993 estimate D2E/DX2 ! ! A11 A(3,2,5) 111.2049 estimate D2E/DX2 ! ! A12 A(4,2,5) 112.2064 estimate D2E/DX2 ! ! A13 A(2,3,15) 112.1479 estimate D2E/DX2 ! ! A14 A(2,3,16) 112.6493 estimate D2E/DX2 ! ! A15 A(2,3,17) 112.8195 estimate D2E/DX2 ! ! A16 A(15,3,16) 106.7913 estimate D2E/DX2 ! ! A17 A(15,3,17) 106.6502 estimate D2E/DX2 ! ! A18 A(16,3,17) 105.2709 estimate D2E/DX2 ! ! A19 A(2,4,18) 113.0856 estimate D2E/DX2 ! ! A20 A(2,4,19) 111.9634 estimate D2E/DX2 ! ! A21 A(2,4,20) 112.94 estimate D2E/DX2 ! ! A22 A(18,4,19) 106.7386 estimate D2E/DX2 ! ! A23 A(18,4,20) 104.4753 estimate D2E/DX2 ! ! A24 A(19,4,20) 107.0899 estimate D2E/DX2 ! ! A25 A(2,5,6) 119.9562 estimate D2E/DX2 ! ! A26 A(2,5,21) 109.0793 estimate D2E/DX2 ! ! A27 A(2,5,22) 109.8407 estimate D2E/DX2 ! ! A28 A(6,5,21) 106.0087 estimate D2E/DX2 ! ! A29 A(6,5,22) 106.11 estimate D2E/DX2 ! ! A30 A(21,5,22) 104.782 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.2952 estimate D2E/DX2 ! ! A32 A(5,6,8) 117.0248 estimate D2E/DX2 ! ! A33 A(5,6,23) 107.9686 estimate D2E/DX2 ! ! A34 A(7,6,8) 106.7239 estimate D2E/DX2 ! ! A35 A(7,6,23) 108.0866 estimate D2E/DX2 ! ! A36 A(8,6,23) 106.3852 estimate D2E/DX2 ! ! A37 A(6,7,24) 105.3292 estimate D2E/DX2 ! ! A38 A(6,8,9) 115.6443 estimate D2E/DX2 ! ! A39 A(6,8,25) 109.3041 estimate D2E/DX2 ! ! A40 A(6,8,26) 108.4682 estimate D2E/DX2 ! ! A41 A(9,8,25) 107.601 estimate D2E/DX2 ! ! A42 A(9,8,26) 108.3515 estimate D2E/DX2 ! ! A43 A(25,8,26) 107.1573 estimate D2E/DX2 ! ! A44 A(8,9,10) 120.9099 estimate D2E/DX2 ! ! A45 A(8,9,11) 123.2913 estimate D2E/DX2 ! ! A46 A(10,9,11) 115.7987 estimate D2E/DX2 ! ! A47 A(9,10,27) 120.1152 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 178.9279 estimate D2E/DX2 ! ! D2 D(12,1,2,4) 61.5737 estimate D2E/DX2 ! ! D3 D(12,1,2,5) -60.211 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.7024 estimate D2E/DX2 ! ! D5 D(13,1,2,4) -178.0566 estimate D2E/DX2 ! ! D6 D(13,1,2,5) 60.1587 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.0819 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -58.2724 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9429 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 63.6283 estimate D2E/DX2 ! ! D11 D(1,2,3,16) -56.8895 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -175.915 estimate D2E/DX2 ! ! D13 D(4,2,3,15) 179.9403 estimate D2E/DX2 ! ! D14 D(4,2,3,16) 59.4224 estimate D2E/DX2 ! ! D15 D(4,2,3,17) -59.6031 estimate D2E/DX2 ! ! D16 D(5,2,3,15) -55.8424 estimate D2E/DX2 ! ! D17 D(5,2,3,16) -176.3603 estimate D2E/DX2 ! ! D18 D(5,2,3,17) 64.6142 estimate D2E/DX2 ! ! D19 D(1,2,4,18) 51.3282 estimate D2E/DX2 ! ! D20 D(1,2,4,19) -69.3006 estimate D2E/DX2 ! ! D21 D(1,2,4,20) 169.7174 estimate D2E/DX2 ! ! D22 D(3,2,4,18) -65.289 estimate D2E/DX2 ! ! D23 D(3,2,4,19) 174.0822 estimate D2E/DX2 ! ! D24 D(3,2,4,20) 53.1002 estimate D2E/DX2 ! ! D25 D(5,2,4,18) 171.0865 estimate D2E/DX2 ! ! D26 D(5,2,4,19) 50.4577 estimate D2E/DX2 ! ! D27 D(5,2,4,20) -70.5243 estimate D2E/DX2 ! ! D28 D(1,2,5,6) 179.7365 estimate D2E/DX2 ! ! D29 D(1,2,5,21) -57.8417 estimate D2E/DX2 ! ! D30 D(1,2,5,22) 56.4769 estimate D2E/DX2 ! ! D31 D(3,2,5,6) -61.4647 estimate D2E/DX2 ! ! D32 D(3,2,5,21) 60.9571 estimate D2E/DX2 ! ! D33 D(3,2,5,22) 175.2757 estimate D2E/DX2 ! ! D34 D(4,2,5,6) 60.9168 estimate D2E/DX2 ! ! D35 D(4,2,5,21) -176.6614 estimate D2E/DX2 ! ! D36 D(4,2,5,22) -62.3428 estimate D2E/DX2 ! ! D37 D(2,5,6,7) -62.8451 estimate D2E/DX2 ! ! D38 D(2,5,6,8) 174.9435 estimate D2E/DX2 ! ! D39 D(2,5,6,23) 55.0538 estimate D2E/DX2 ! ! D40 D(21,5,6,7) 173.2474 estimate D2E/DX2 ! ! D41 D(21,5,6,8) 51.0359 estimate D2E/DX2 ! ! D42 D(21,5,6,23) -68.8537 estimate D2E/DX2 ! ! D43 D(22,5,6,7) 62.1992 estimate D2E/DX2 ! ! D44 D(22,5,6,8) -60.0122 estimate D2E/DX2 ! ! D45 D(22,5,6,23) -179.9019 estimate D2E/DX2 ! ! D46 D(5,6,7,24) -58.3206 estimate D2E/DX2 ! ! D47 D(8,6,7,24) 69.7744 estimate D2E/DX2 ! ! D48 D(23,6,7,24) -176.1468 estimate D2E/DX2 ! ! D49 D(5,6,8,9) -176.2108 estimate D2E/DX2 ! ! D50 D(5,6,8,25) -54.639 estimate D2E/DX2 ! ! D51 D(5,6,8,26) 61.882 estimate D2E/DX2 ! ! D52 D(7,6,8,9) 59.7452 estimate D2E/DX2 ! ! D53 D(7,6,8,25) -178.683 estimate D2E/DX2 ! ! D54 D(7,6,8,26) -62.162 estimate D2E/DX2 ! ! D55 D(23,6,8,9) -55.4838 estimate D2E/DX2 ! ! D56 D(23,6,8,25) 66.088 estimate D2E/DX2 ! ! D57 D(23,6,8,26) -177.391 estimate D2E/DX2 ! ! D58 D(6,8,9,10) -174.6035 estimate D2E/DX2 ! ! D59 D(6,8,9,11) 5.2358 estimate D2E/DX2 ! ! D60 D(25,8,9,10) 62.9161 estimate D2E/DX2 ! ! D61 D(25,8,9,11) -117.2446 estimate D2E/DX2 ! ! D62 D(26,8,9,10) -52.634 estimate D2E/DX2 ! ! D63 D(26,8,9,11) 127.2053 estimate D2E/DX2 ! ! D64 D(8,9,10,27) 178.9442 estimate D2E/DX2 ! ! D65 D(11,9,10,27) -0.9066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 148 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.511950 0.000000 3 C 2.441753 1.508647 0.000000 4 C 2.434980 1.509474 2.457088 0.000000 5 C 2.470897 1.523165 2.501676 2.517233 0.000000 6 C 3.944274 2.671191 3.179052 3.194225 1.561861 7 O 4.481418 3.139551 3.804779 2.949281 2.453562 8 C 5.120453 4.060742 4.577512 4.661433 2.659339 9 C 6.424656 5.216237 5.522733 5.630368 3.961148 10 O 7.452018 6.332545 6.682163 6.775773 4.985845 11 O 6.745140 5.378814 5.474373 5.610031 4.380461 12 H 1.093784 2.176984 3.421284 2.714790 2.742806 13 H 1.093521 2.178953 2.718852 3.417225 2.744896 14 H 1.095089 2.182866 2.709740 2.694406 3.451544 15 H 2.736811 2.171706 1.093704 3.431388 2.745478 16 H 2.689468 2.177849 1.093708 2.729938 3.471361 17 H 3.422706 2.178608 1.092000 2.733144 2.823089 18 H 2.644456 2.183737 2.783691 1.093507 3.481837 19 H 2.774133 2.170262 3.427734 1.093825 2.723508 20 H 3.412290 2.180459 2.684996 1.091549 2.890838 21 H 2.678492 2.147724 2.743636 3.453719 1.096032 22 H 2.679001 2.157076 3.447625 2.785082 1.095544 23 H 4.253687 2.884404 2.831854 3.502864 2.163535 24 H 4.472072 3.346817 4.327281 3.057565 2.558650 25 H 5.178643 4.297185 4.668239 5.192755 2.871177 26 H 5.255785 4.368197 5.180655 4.836657 2.911752 27 H 8.230092 7.047530 7.315781 7.414203 5.760698 6 7 8 9 10 6 C 0.000000 7 O 1.426518 0.000000 8 C 1.556670 2.395033 0.000000 9 C 2.550261 2.920162 1.455732 0.000000 10 O 3.689518 4.030214 2.333882 1.223766 0.000000 11 O 2.829086 2.879472 2.360809 1.224007 2.073547 12 H 4.235591 4.622974 5.261026 6.620227 7.570646 13 H 4.240613 5.060316 5.224309 6.571079 7.527965 14 H 4.823148 5.222890 6.107439 7.351715 8.425191 15 H 3.467173 4.411453 4.625209 5.605665 6.685340 16 H 4.209103 4.654653 5.650407 6.563512 7.739755 17 H 2.924878 3.409576 4.333727 5.025828 6.219403 18 H 4.244788 3.982821 5.736057 6.686158 7.846952 19 H 3.409324 2.954011 4.684286 5.694907 6.752840 20 H 3.010660 2.463897 4.504604 5.223977 6.404114 21 H 2.141237 3.356214 2.794247 4.148171 5.055895 22 H 2.142245 2.675260 2.862331 4.229475 5.119648 23 H 1.090951 2.047297 2.138113 2.735561 3.920993 24 H 1.932798 0.980441 2.587364 3.277807 4.227195 25 H 2.177913 3.342330 1.093156 2.067982 2.650241 26 H 2.167523 2.640435 1.093732 2.077977 2.599187 27 H 4.380634 4.581578 3.142330 1.832501 0.881805 11 12 13 14 15 11 O 0.000000 12 H 7.053800 0.000000 13 H 6.991541 1.754292 0.000000 14 H 7.559631 1.749537 1.747652 0.000000 15 H 5.672921 3.753668 2.558097 3.104431 0.000000 16 H 6.431158 3.710633 3.042716 2.494430 1.755994 17 H 4.767500 4.306934 3.753179 3.713679 1.753016 18 H 6.595343 2.977327 3.674009 2.437415 3.790792 19 H 5.802520 2.605006 3.785470 3.153138 4.301335 20 H 4.991206 3.766711 4.301079 3.668170 3.715475 21 H 4.710808 3.045411 2.491346 3.699281 2.534167 22 H 4.812035 2.489909 3.036902 3.703784 3.735213 23 H 2.682226 4.781328 4.464465 5.012370 3.028271 24 H 3.491331 4.376946 5.095617 5.262939 4.931984 25 H 3.025074 5.387857 5.050544 6.196277 4.457536 26 H 3.085360 5.166502 5.415728 6.283214 5.298574 27 H 2.224963 8.376664 8.331414 9.175319 7.341354 16 17 18 19 20 16 H 0.000000 17 H 1.737181 0.000000 18 H 2.608010 3.161882 0.000000 19 H 3.768603 3.723180 1.755330 0.000000 20 H 3.007104 2.504051 1.727413 1.757749 0.000000 21 H 3.735915 3.186438 4.302985 3.726301 3.877173 22 H 4.305466 3.833831 3.747422 2.546382 3.301219 23 H 3.850733 2.303601 4.432046 4.002410 3.154773 24 H 5.150937 4.130812 4.099630 2.707000 2.814613 25 H 5.761457 4.541459 6.223568 5.305781 5.165742 26 H 6.221843 5.071174 5.925220 4.609519 4.798791 27 H 8.350098 6.759000 8.468662 7.413699 6.946945 21 22 23 24 25 21 H 0.000000 22 H 1.736153 0.000000 23 H 2.498204 3.036412 0.000000 24 H 3.497628 2.355651 2.832755 0.000000 25 H 2.567622 3.170308 2.497733 3.552619 0.000000 26 H 3.137136 2.683913 3.037935 2.409445 1.759728 27 H 5.865229 5.931448 4.500172 4.834575 3.474402 26 27 26 H 0.000000 27 H 3.432537 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.407417 -1.010631 -0.342271 2 7 0 -2.275649 -0.098841 0.074541 3 6 0 -2.385547 0.125217 1.562404 4 6 0 -2.471867 1.218107 -0.636556 5 6 0 -0.950242 -0.756492 -0.287155 6 6 0 0.394138 -0.026275 0.027226 7 8 0 0.476541 1.195424 -0.704632 8 6 0 1.708421 -0.809678 -0.259412 9 6 0 2.940226 -0.135318 0.124058 10 8 0 4.031685 -0.618681 -0.145532 11 8 0 2.963512 0.932107 0.722603 12 1 0 -3.407966 -1.207343 -1.418221 13 1 0 -3.365354 -1.984056 0.154178 14 1 0 -4.393392 -0.595382 -0.108519 15 1 0 -2.251946 -0.800249 2.129723 16 1 0 -3.354799 0.538448 1.855643 17 1 0 -1.644902 0.833316 1.939903 18 1 0 -3.478031 1.627498 -0.510894 19 1 0 -2.299230 1.131408 -1.713186 20 1 0 -1.809679 2.003569 -0.267726 21 1 0 -0.887375 -1.732091 0.208365 22 1 0 -0.928713 -0.985155 -1.358353 23 1 0 0.405381 0.214832 1.091141 24 1 0 0.400079 0.938306 -1.647664 25 1 0 1.679366 -1.768385 0.265017 26 1 0 1.754696 -1.028800 -1.329969 27 1 0 4.771232 -0.194405 0.079501 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6331739 0.4596547 0.4459979 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.1912292103 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) 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) 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) = -556.508012202 A.U. after 15 cycles Convg = 0.3870D-08 -V/T = 2.0084 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29577 -19.29180 -19.21001 -14.65228 -10.41848 Alpha occ. eigenvalues -- -10.41641 -10.40874 -10.40589 -10.40564 -10.39802 Alpha occ. eigenvalues -- -10.33787 -1.26596 -1.19077 -1.16622 -1.09862 Alpha occ. eigenvalues -- -0.94755 -0.91641 -0.91130 -0.90514 -0.83157 Alpha occ. eigenvalues -- -0.79532 -0.75700 -0.70514 -0.69736 -0.68757 Alpha occ. eigenvalues -- -0.63746 -0.63440 -0.60997 -0.60494 -0.59488 Alpha occ. eigenvalues -- -0.58479 -0.57973 -0.57475 -0.56780 -0.56623 Alpha occ. eigenvalues -- -0.56357 -0.55788 -0.54658 -0.51292 -0.47912 Alpha occ. eigenvalues -- -0.46530 -0.41876 -0.40000 -0.35553 Alpha virt. eigenvalues -- -0.11676 -0.08809 -0.08103 -0.07379 -0.06188 Alpha virt. eigenvalues -- -0.06007 -0.04591 -0.04426 -0.03052 -0.01902 Alpha virt. eigenvalues -- -0.01477 -0.01196 -0.00059 0.01137 0.01929 Alpha virt. eigenvalues -- 0.02131 0.02684 0.03318 0.03968 0.05459 Alpha virt. eigenvalues -- 0.07173 0.07979 0.08839 0.09918 0.17475 Alpha virt. eigenvalues -- 0.23060 0.26245 0.29706 0.30945 0.32657 Alpha virt. eigenvalues -- 0.34587 0.35718 0.38172 0.40052 0.42521 Alpha virt. eigenvalues -- 0.44795 0.47721 0.48702 0.49015 0.50605 Alpha virt. eigenvalues -- 0.51309 0.54264 0.56280 0.57402 0.58900 Alpha virt. eigenvalues -- 0.61565 0.64421 0.65280 0.65828 0.67344 Alpha virt. eigenvalues -- 0.67738 0.69625 0.71196 0.71613 0.72910 Alpha virt. eigenvalues -- 0.73175 0.73744 0.75128 0.75850 0.75962 Alpha virt. eigenvalues -- 0.76998 0.78169 0.79952 0.80110 0.81093 Alpha virt. eigenvalues -- 0.81723 0.83382 0.84173 0.85197 0.87483 Alpha virt. eigenvalues -- 0.90394 0.92207 0.93242 0.97569 1.01515 Alpha virt. eigenvalues -- 1.04053 1.05049 1.08866 1.15538 1.17429 Alpha virt. eigenvalues -- 1.18950 1.26882 1.29019 1.30244 1.30552 Alpha virt. eigenvalues -- 1.33622 1.38336 1.41872 1.48216 1.51384 Alpha virt. eigenvalues -- 1.52563 1.53750 1.55269 1.57659 1.60910 Alpha virt. eigenvalues -- 1.61796 1.63239 1.66561 1.68675 1.69802 Alpha virt. eigenvalues -- 1.71317 1.72749 1.73653 1.75028 1.77448 Alpha virt. eigenvalues -- 1.84276 1.85604 1.85919 1.87028 1.88225 Alpha virt. eigenvalues -- 1.88983 1.92605 1.94651 1.98531 2.00551 Alpha virt. eigenvalues -- 2.01931 2.03787 2.06177 2.07715 2.08093 Alpha virt. eigenvalues -- 2.08765 2.09558 2.09897 2.18113 2.21654 Alpha virt. eigenvalues -- 2.30051 2.33097 2.38378 2.41497 2.44308 Alpha virt. eigenvalues -- 2.46868 2.50012 2.51697 2.53925 2.56166 Alpha virt. eigenvalues -- 2.56899 2.60214 2.75096 2.76941 2.84327 Alpha virt. eigenvalues -- 2.94410 3.09238 3.67260 3.81558 3.88314 Alpha virt. eigenvalues -- 4.04602 4.08600 4.09926 4.11474 4.16653 Alpha virt. eigenvalues -- 4.24184 4.33208 4.47710 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.350166 2 N -0.354671 3 C -0.363521 4 C -0.356414 5 C -0.182568 6 C 0.107093 7 O -0.576787 8 C -0.387909 9 C 0.563239 10 O -0.469145 11 O -0.477863 12 H 0.225726 13 H 0.225039 14 H 0.229529 15 H 0.222741 16 H 0.229246 17 H 0.241916 18 H 0.218825 19 H 0.209621 20 H 0.257521 21 H 0.206128 22 H 0.193133 23 H 0.190523 24 H 0.391925 25 H 0.191817 26 H 0.181118 27 H 0.433905 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.330128 2 N -0.354671 3 C 0.330382 4 C 0.329554 5 C 0.216692 6 C 0.297616 7 O -0.184863 8 C -0.014973 9 C 0.563239 10 O -0.035241 11 O -0.477863 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 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= 1.00000 Electronic spatial extent (au): = 2559.1700 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.9626 Y= -3.3575 Z= -1.1752 Tot= 9.6427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.141460020 RMS 0.018516665 Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00244 Eigenvalues --- 0.00255 0.01341 0.01352 0.01948 0.02750 Eigenvalues --- 0.03706 0.03971 0.04023 0.04232 0.04545 Eigenvalues --- 0.04628 0.04760 0.05129 0.05142 0.05146 Eigenvalues --- 0.05157 0.05158 0.05174 0.05282 0.05427 Eigenvalues --- 0.07851 0.09550 0.10039 0.13033 0.13215 Eigenvalues --- 0.14268 0.14472 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17693 0.19939 Eigenvalues --- 0.21992 0.22029 0.25000 0.25000 0.26667 Eigenvalues --- 0.27092 0.30064 0.31155 0.31403 0.31487 Eigenvalues --- 0.34125 0.34180 0.34231 0.34374 0.34379 Eigenvalues --- 0.34385 0.34388 0.34388 0.34409 0.34410 Eigenvalues --- 0.34450 0.34583 0.34634 0.34703 0.37504 Eigenvalues --- 0.41494 0.51299 0.76365 0.93630 0.93734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=2.337D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.512D-01. Angle between NR and scaled steps= 70.63 degrees. Angle between quadratic step and forces= 24.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04623582 RMS(Int)= 0.00094176 Iteration 2 RMS(Cart)= 0.00157188 RMS(Int)= 0.00019025 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00019024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85717 -0.00824 0.00000 -0.01465 -0.01465 2.84253 R2 2.06695 -0.00079 0.00000 -0.00134 -0.00134 2.06562 R3 2.06646 -0.00049 0.00000 -0.00082 -0.00082 2.06563 R4 2.06942 -0.00203 0.00000 -0.00342 -0.00342 2.06600 R5 2.85093 -0.00726 0.00000 -0.01282 -0.01282 2.83811 R6 2.85249 -0.00559 0.00000 -0.00989 -0.00989 2.84261 R7 2.87837 -0.00992 0.00000 -0.01797 -0.01797 2.86039 R8 2.06680 -0.00069 0.00000 -0.00116 -0.00116 2.06564 R9 2.06681 -0.00099 0.00000 -0.00166 -0.00166 2.06515 R10 2.06358 -0.00012 0.00000 -0.00019 -0.00019 2.06339 R11 2.06643 -0.00012 0.00000 -0.00021 -0.00021 2.06622 R12 2.06703 -0.00178 0.00000 -0.00299 -0.00299 2.06404 R13 2.06273 -0.00122 0.00000 -0.00203 -0.00203 2.06070 R14 2.95149 -0.01188 0.00000 -0.02294 -0.02294 2.92855 R15 2.07120 -0.00014 0.00000 -0.00023 -0.00023 2.07097 R16 2.07028 0.00043 0.00000 0.00072 0.00072 2.07100 R17 2.69573 0.00129 0.00000 0.00194 0.00194 2.69767 R18 2.94168 -0.01128 0.00000 -0.02160 -0.02160 2.92008 R19 2.06160 0.00224 0.00000 0.00374 0.00374 2.06534 R20 1.85277 -0.00715 0.00000 -0.00935 -0.00935 1.84341 R21 2.75094 0.03433 0.00000 0.05482 0.05482 2.80575 R22 2.06576 0.00545 0.00000 0.00915 0.00915 2.07492 R23 2.06685 0.00455 0.00000 0.00764 0.00764 2.07449 R24 2.31258 0.14146 0.00000 0.11902 0.11902 2.43160 R25 2.31304 0.01853 0.00000 0.01561 0.01561 2.32864 R26 1.66637 0.11528 0.00000 0.11359 0.11359 1.77996 A1 1.96061 -0.00848 0.00000 -0.02067 -0.02091 1.93970 A2 1.96370 -0.00851 0.00000 -0.02066 -0.02090 1.94281 A3 1.96757 -0.01133 0.00000 -0.02754 -0.02782 1.93975 A4 1.86138 0.00942 0.00000 0.02290 0.02272 1.88410 A5 1.85221 0.01081 0.00000 0.02622 0.02595 1.87817 A6 1.84967 0.01108 0.00000 0.02702 0.02676 1.87643 A7 1.88275 0.00167 0.00000 0.00471 0.00469 1.88744 A8 1.87440 0.00150 0.00000 0.00471 0.00471 1.87911 A9 1.90236 -0.00221 0.00000 -0.00618 -0.00618 1.89618 A10 1.90240 -0.00057 0.00000 -0.00084 -0.00086 1.90154 A11 1.94089 -0.00077 0.00000 -0.00283 -0.00283 1.93806 A12 1.95837 0.00052 0.00000 0.00088 0.00089 1.95926 A13 1.95735 -0.00768 0.00000 -0.01881 -0.01903 1.93832 A14 1.96610 -0.01102 0.00000 -0.02689 -0.02716 1.93895 A15 1.96907 -0.00932 0.00000 -0.02247 -0.02269 1.94638 A16 1.86386 0.00980 0.00000 0.02347 0.02321 1.88707 A17 1.86140 0.00969 0.00000 0.02374 0.02357 1.88496 A18 1.83732 0.01148 0.00000 0.02814 0.02789 1.86521 A19 1.97372 -0.01427 0.00000 -0.03442 -0.03472 1.93899 A20 1.95413 -0.00643 0.00000 -0.01635 -0.01662 1.93751 A21 1.97118 -0.00948 0.00000 -0.02265 -0.02288 1.94829 A22 1.86294 0.01040 0.00000 0.02455 0.02422 1.88717 A23 1.82344 0.01492 0.00000 0.03754 0.03728 1.86072 A24 1.86907 0.00811 0.00000 0.01922 0.01904 1.88811 A25 2.09363 -0.01845 0.00000 -0.03997 -0.03989 2.05375 A26 1.90379 -0.00168 0.00000 -0.00938 -0.00909 1.89470 A27 1.91708 -0.00250 0.00000 -0.01106 -0.01068 1.90640 A28 1.85020 0.01156 0.00000 0.02838 0.02785 1.87805 A29 1.85197 0.01362 0.00000 0.03413 0.03365 1.88562 A30 1.82879 0.00008 0.00000 0.00474 0.00401 1.83280 A31 1.92501 0.00411 0.00000 0.00933 0.00994 1.93495 A32 2.04247 -0.02678 0.00000 -0.05888 -0.05876 1.98371 A33 1.88441 0.00831 0.00000 0.01703 0.01699 1.90140 A34 1.86268 0.01812 0.00000 0.04166 0.04173 1.90442 A35 1.88647 -0.00886 0.00000 -0.02031 -0.02068 1.86579 A36 1.85677 0.00554 0.00000 0.01203 0.01200 1.86877 A37 1.83834 0.00982 0.00000 0.02389 0.02389 1.86223 A38 2.01837 -0.02035 0.00000 -0.04296 -0.04282 1.97555 A39 1.90772 0.00854 0.00000 0.01921 0.01918 1.92689 A40 1.89313 0.00540 0.00000 0.01151 0.01159 1.90471 A41 1.87799 0.00434 0.00000 0.00758 0.00769 1.88569 A42 1.89109 0.00831 0.00000 0.01863 0.01870 1.90979 A43 1.87025 -0.00558 0.00000 -0.01263 -0.01281 1.85743 A44 2.11028 -0.04727 0.00000 -0.09430 -0.09431 2.01597 A45 2.15184 -0.01185 0.00000 -0.02365 -0.02365 2.12819 A46 2.02107 0.05912 0.00000 0.11796 0.11796 2.13902 A47 2.09641 -0.02952 0.00000 -0.07178 -0.07178 2.02462 D1 3.12288 0.00062 0.00000 0.00230 0.00233 3.12521 D2 1.07466 -0.00036 0.00000 -0.00163 -0.00162 1.07304 D3 -1.05088 -0.00060 0.00000 -0.00192 -0.00190 -1.05278 D4 -1.05946 0.00062 0.00000 0.00230 0.00230 -1.05716 D5 -3.10767 -0.00036 0.00000 -0.00163 -0.00166 -3.10933 D6 1.04997 -0.00060 0.00000 -0.00192 -0.00194 1.04803 D7 1.03117 0.00077 0.00000 0.00279 0.00279 1.03397 D8 -1.01705 -0.00022 0.00000 -0.00115 -0.00116 -1.01821 D9 3.14060 -0.00045 0.00000 -0.00143 -0.00144 3.13916 D10 1.11052 -0.00192 0.00000 -0.00610 -0.00608 1.10444 D11 -0.99291 -0.00118 0.00000 -0.00367 -0.00367 -0.99658 D12 -3.07030 -0.00160 0.00000 -0.00504 -0.00507 -3.07536 D13 3.14055 0.00046 0.00000 0.00158 0.00160 -3.14103 D14 1.03712 0.00119 0.00000 0.00401 0.00401 1.04113 D15 -1.04027 0.00078 0.00000 0.00264 0.00262 -1.03765 D16 -0.97463 0.00019 0.00000 0.00018 0.00021 -0.97442 D17 -3.07807 0.00093 0.00000 0.00261 0.00262 -3.07545 D18 1.12773 0.00051 0.00000 0.00124 0.00122 1.12895 D19 0.89585 0.00052 0.00000 0.00161 0.00163 0.89747 D20 -1.20952 0.00197 0.00000 0.00640 0.00636 -1.20317 D21 2.96213 0.00298 0.00000 0.00974 0.00976 2.97189 D22 -1.13951 -0.00197 0.00000 -0.00606 -0.00604 -1.14554 D23 3.03831 -0.00052 0.00000 -0.00127 -0.00130 3.03700 D24 0.92677 0.00049 0.00000 0.00208 0.00210 0.92887 D25 2.98602 -0.00093 0.00000 -0.00243 -0.00241 2.98361 D26 0.88065 0.00052 0.00000 0.00236 0.00232 0.88297 D27 -1.23088 0.00154 0.00000 0.00570 0.00572 -1.22516 D28 3.13699 0.00117 0.00000 0.00421 0.00421 3.14120 D29 -1.00953 0.00141 0.00000 0.00420 0.00436 -1.00517 D30 0.98571 -0.00078 0.00000 -0.00132 -0.00150 0.98421 D31 -1.07276 0.00136 0.00000 0.00438 0.00439 -1.06837 D32 1.06390 0.00160 0.00000 0.00437 0.00454 1.06844 D33 3.05914 -0.00059 0.00000 -0.00115 -0.00131 3.05783 D34 1.06320 0.00043 0.00000 0.00186 0.00186 1.06506 D35 -3.08332 0.00067 0.00000 0.00185 0.00201 -3.08131 D36 -1.08809 -0.00152 0.00000 -0.00368 -0.00385 -1.09193 D37 -1.09685 0.00328 0.00000 0.00777 0.00783 -1.08902 D38 3.05334 -0.00438 0.00000 -0.01181 -0.01184 3.04150 D39 0.96087 -0.00018 0.00000 -0.00142 -0.00138 0.95950 D40 3.02374 0.00885 0.00000 0.02472 0.02514 3.04887 D41 0.89075 0.00119 0.00000 0.00514 0.00546 0.89621 D42 -1.20172 0.00539 0.00000 0.01553 0.01593 -1.18579 D43 1.08558 -0.00179 0.00000 -0.00680 -0.00718 1.07840 D44 -1.04741 -0.00946 0.00000 -0.02638 -0.02685 -1.07426 D45 -3.13988 -0.00525 0.00000 -0.01599 -0.01638 3.12692 D46 -1.01789 0.00636 0.00000 0.00960 0.00940 -1.00849 D47 1.21779 -0.01185 0.00000 -0.02894 -0.02863 1.18916 D48 -3.07434 -0.00075 0.00000 -0.00422 -0.00433 -3.07867 D49 -3.07546 0.00374 0.00000 0.01293 0.01275 -3.06271 D50 -0.95363 0.00174 0.00000 0.00753 0.00721 -0.94642 D51 1.08004 0.00278 0.00000 0.00941 0.00922 1.08926 D52 1.04275 0.00240 0.00000 0.00809 0.00848 1.05123 D53 -3.11861 0.00039 0.00000 0.00269 0.00293 -3.11567 D54 -1.08493 0.00144 0.00000 0.00457 0.00494 -1.07999 D55 -0.96837 0.00147 0.00000 0.00623 0.00617 -0.96220 D56 1.15345 -0.00054 0.00000 0.00082 0.00063 1.15409 D57 -3.09606 0.00051 0.00000 0.00270 0.00264 -3.09342 D58 -3.04741 0.00076 0.00000 0.00209 0.00225 -3.04516 D59 0.09138 0.00270 0.00000 0.00925 0.00927 0.10066 D60 1.09809 0.00016 0.00000 0.00052 0.00058 1.09867 D61 -2.04630 0.00211 0.00000 0.00768 0.00760 -2.03870 D62 -0.91864 0.00019 0.00000 0.00186 0.00185 -0.91678 D63 2.22015 0.00214 0.00000 0.00902 0.00888 2.22903 D64 3.12317 0.00131 0.00000 0.00478 0.00498 3.12814 D65 -0.01582 -0.00040 0.00000 -0.00168 -0.00188 -0.01770 Item Value Threshold Converged? Maximum Force 0.141460 0.002500 NO RMS Force 0.018517 0.001667 NO Maximum Displacement 0.190828 0.010000 NO RMS Displacement 0.046751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.504200 0.000000 3 C 2.434151 1.501865 0.000000 4 C 2.428702 1.504242 2.446561 0.000000 5 C 2.451417 1.513655 2.485815 2.505736 0.000000 6 C 3.897976 2.621353 3.111747 3.134936 1.549723 7 O 4.434716 3.089159 3.731977 2.875874 2.452628 8 C 5.032792 3.978517 4.482170 4.584777 2.590617 9 C 6.353347 5.143430 5.421588 5.557399 3.913101 10 O 7.378557 6.275302 6.612520 6.733068 4.933823 11 O 6.637717 5.269820 5.329834 5.499849 4.308780 12 H 1.093077 2.154815 3.403548 2.691398 2.706180 13 H 1.093085 2.157027 2.694192 3.401335 2.706605 14 H 1.093278 2.155002 2.680809 2.665641 3.420147 15 H 2.712251 2.151780 1.093091 3.412703 2.713297 16 H 2.661929 2.152031 1.092832 2.698096 3.443394 17 H 3.404878 2.156596 1.091898 2.702458 2.789752 18 H 2.610339 2.154588 2.748355 1.093397 3.454272 19 H 2.752603 2.152656 3.408767 1.092243 2.699136 20 H 3.395283 2.158961 2.655530 1.090473 2.859325 21 H 2.648511 2.132623 2.722139 3.438103 1.095912 22 H 2.649065 2.141230 3.428270 2.766975 1.095925 23 H 4.210883 2.841424 2.760456 3.447539 2.166970 24 H 4.447656 3.313562 4.273308 2.987158 2.575629 25 H 5.085670 4.216894 4.575260 5.121809 2.804998 26 H 5.175521 4.295754 5.099662 4.768792 2.848187 27 H 8.208138 7.036587 7.284289 7.414119 5.759314 6 7 8 9 10 6 C 0.000000 7 O 1.427544 0.000000 8 C 1.545238 2.422880 0.000000 9 C 2.529655 2.932643 1.484740 0.000000 10 O 3.695716 4.089333 2.346386 1.286748 0.000000 11 O 2.773239 2.851783 2.378769 1.232265 2.209245 12 H 4.179503 4.566580 5.163309 6.544049 7.481915 13 H 4.180955 5.005449 5.115019 6.477893 7.421774 14 H 4.752371 5.143306 6.005222 7.258472 8.340908 15 H 3.401908 4.346702 4.518506 5.497990 6.595830 16 H 4.134057 4.563143 5.551979 6.460204 7.672571 17 H 2.828533 3.301137 4.221414 4.895787 6.139166 18 H 4.176854 3.909883 5.652017 6.607810 7.803025 19 H 3.356990 2.901039 4.610132 5.634850 6.710656 20 H 2.920370 2.353593 4.408168 5.120794 6.348923 21 H 2.151737 3.369808 2.739313 4.113958 5.001075 22 H 2.157428 2.701680 2.824848 4.218206 5.086766 23 H 1.092932 2.034597 2.138667 2.707419 3.941857 24 H 1.946713 0.975492 2.624815 3.299052 4.276701 25 H 2.185483 3.375216 1.097998 2.102348 2.644805 26 H 2.169055 2.684218 1.097775 2.119806 2.595429 27 H 4.423929 4.669484 3.201894 1.898850 0.941915 11 12 13 14 15 11 O 0.000000 12 H 6.944989 0.000000 13 H 6.863251 1.768095 0.000000 14 H 7.421693 1.764428 1.763314 0.000000 15 H 5.529558 3.721653 2.511583 3.070717 0.000000 16 H 6.282415 3.675807 3.011729 2.441123 1.769806 17 H 4.592112 4.270848 3.720948 3.677920 1.767699 18 H 6.478064 2.941257 3.633383 2.375863 3.747181 19 H 5.715423 2.562027 3.756690 3.120163 4.268201 20 H 4.850909 3.734792 4.266507 3.633083 3.679828 21 H 4.653527 3.006829 2.436267 3.661572 2.491688 22 H 4.779891 2.436745 2.996839 3.666562 3.699406 23 H 2.605265 4.731830 4.406391 4.938263 2.967194 24 H 3.470821 4.341235 5.070743 5.206718 4.885879 25 H 3.049936 5.287622 4.930386 6.092000 4.346493 26 H 3.122203 5.071512 5.316606 6.193159 5.203339 27 H 2.370672 8.342468 8.277059 9.139125 7.292102 16 17 18 19 20 16 H 0.000000 17 H 1.754719 0.000000 18 H 2.544669 3.123300 0.000000 19 H 3.730040 3.684943 1.769639 0.000000 20 H 2.971713 2.449002 1.751107 1.767875 0.000000 21 H 3.704608 3.158041 4.262881 3.697889 3.842237 22 H 4.267325 3.797264 3.716427 2.512163 3.272105 23 H 3.775159 2.199753 4.359491 3.957781 3.065312 24 H 5.072700 4.037163 4.032947 2.647046 2.707787 25 H 5.666836 4.441876 6.137110 5.233622 5.077553 26 H 6.133378 4.971980 5.854113 4.539156 4.715382 27 H 8.321005 6.710133 8.468265 7.418883 6.928063 21 22 23 24 25 21 H 0.000000 22 H 1.739037 0.000000 23 H 2.519559 3.056735 0.000000 24 H 3.534497 2.405156 2.831926 0.000000 25 H 2.502460 3.131924 2.517487 3.600422 0.000000 26 H 3.086581 2.641414 3.047369 2.469229 1.758491 27 H 5.862579 5.953390 4.547871 4.914144 3.520730 26 27 26 H 0.000000 27 H 3.484458 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.360626 -1.036031 -0.294262 2 7 0 -2.235601 -0.108947 0.076483 3 6 0 -2.322473 0.165795 1.550446 4 6 0 -2.439553 1.179032 -0.673357 5 6 0 -0.923140 -0.775718 -0.275670 6 6 0 0.382724 0.004194 0.021143 7 8 0 0.435451 1.213930 -0.734925 8 6 0 1.666986 -0.813678 -0.242513 9 6 0 2.907350 -0.095708 0.145390 10 8 0 4.008482 -0.689092 -0.156480 11 8 0 2.877153 0.993031 0.721769 12 1 0 -3.353389 -1.256183 -1.364915 13 1 0 -3.288407 -1.984028 0.245109 14 1 0 -4.331254 -0.593967 -0.054016 15 1 0 -2.178131 -0.749824 2.129805 16 1 0 -3.295905 0.585848 1.815521 17 1 0 -1.568309 0.888613 1.868270 18 1 0 -3.453463 1.562059 -0.529159 19 1 0 -2.278588 1.038315 -1.744471 20 1 0 -1.759777 1.957995 -0.326582 21 1 0 -0.865104 -1.733197 0.254319 22 1 0 -0.926408 -1.039764 -1.339306 23 1 0 0.394223 0.288283 1.076445 24 1 0 0.366387 0.960529 -1.674394 25 1 0 1.636582 -1.762492 0.309237 26 1 0 1.714575 -1.075380 -1.307576 27 1 0 4.799867 -0.234443 0.076350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5804014 0.4729890 0.4569125 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.0122444359 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) 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) 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) = -556.547508935 A.U. after 13 cycles Convg = 0.5504D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.046015340 RMS 0.007018920 Step number 2 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.66D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00244 Eigenvalues --- 0.00255 0.01341 0.01351 0.02026 0.02937 Eigenvalues --- 0.03959 0.04023 0.04164 0.04254 0.04615 Eigenvalues --- 0.04661 0.04791 0.05225 0.05361 0.05379 Eigenvalues --- 0.05382 0.05412 0.05419 0.05429 0.05432 Eigenvalues --- 0.07491 0.09171 0.09725 0.12790 0.12999 Eigenvalues --- 0.14217 0.14505 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.17256 0.19803 Eigenvalues --- 0.21912 0.22252 0.24550 0.26625 0.27053 Eigenvalues --- 0.28885 0.30556 0.31250 0.31446 0.32184 Eigenvalues --- 0.34125 0.34180 0.34228 0.34371 0.34378 Eigenvalues --- 0.34385 0.34388 0.34398 0.34409 0.34411 Eigenvalues --- 0.34499 0.34587 0.34631 0.34723 0.36846 Eigenvalues --- 0.41524 0.51285 0.70810 0.85867 1.00345 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.57787 -0.57787 Cosine: 0.984 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.180 Iteration 1 RMS(Cart)= 0.09466040 RMS(Int)= 0.00313570 Iteration 2 RMS(Cart)= 0.00508419 RMS(Int)= 0.00003760 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00003673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84253 -0.00082 -0.00152 0.00167 0.00014 2.84267 R2 2.06562 -0.00071 -0.00014 -0.00038 -0.00052 2.06510 R3 2.06563 -0.00059 -0.00009 -0.00036 -0.00045 2.06518 R4 2.06600 -0.00121 -0.00036 -0.00046 -0.00082 2.06518 R5 2.83811 -0.00045 -0.00133 0.00170 0.00037 2.83848 R6 2.84261 0.00086 -0.00103 0.00241 0.00138 2.84398 R7 2.86039 0.00115 -0.00187 0.00411 0.00224 2.86263 R8 2.06564 -0.00064 -0.00012 -0.00034 -0.00046 2.06518 R9 2.06515 -0.00079 -0.00017 -0.00039 -0.00056 2.06459 R10 2.06339 -0.00090 -0.00002 -0.00071 -0.00073 2.06266 R11 2.06622 -0.00048 -0.00002 -0.00037 -0.00039 2.06583 R12 2.06404 -0.00099 -0.00031 -0.00035 -0.00066 2.06338 R13 2.06070 -0.00163 -0.00021 -0.00102 -0.00123 2.05947 R14 2.92855 -0.00459 -0.00239 -0.00078 -0.00317 2.92538 R15 2.07097 -0.00033 -0.00002 -0.00024 -0.00027 2.07071 R16 2.07100 0.00015 0.00008 0.00001 0.00008 2.07108 R17 2.69767 -0.00236 0.00020 -0.00190 -0.00170 2.69597 R18 2.92008 -0.00545 -0.00225 -0.00188 -0.00413 2.91595 R19 2.06534 0.00011 0.00039 -0.00050 -0.00011 2.06524 R20 1.84341 -0.00274 -0.00097 -0.00028 -0.00126 1.84216 R21 2.80575 0.01932 0.00571 0.00636 0.01207 2.81782 R22 2.07492 0.00133 0.00095 -0.00034 0.00061 2.07553 R23 2.07449 0.00126 0.00080 -0.00016 0.00064 2.07513 R24 2.43160 0.04602 0.01239 0.00095 0.01334 2.44494 R25 2.32864 -0.02090 0.00162 -0.00805 -0.00643 2.32222 R26 1.77996 0.03247 0.01183 -0.00105 0.01078 1.79074 A1 1.93970 -0.00555 -0.00218 -0.00482 -0.00705 1.93265 A2 1.94281 -0.00548 -0.00218 -0.00455 -0.00677 1.93604 A3 1.93975 -0.00662 -0.00290 -0.00476 -0.00771 1.93205 A4 1.88410 0.00579 0.00237 0.00454 0.00686 1.89096 A5 1.87817 0.00638 0.00270 0.00502 0.00767 1.88583 A6 1.87643 0.00656 0.00279 0.00544 0.00818 1.88461 A7 1.88744 0.00132 0.00049 0.00026 0.00074 1.88818 A8 1.87911 0.00056 0.00049 0.00059 0.00108 1.88019 A9 1.89618 -0.00203 -0.00064 -0.00416 -0.00480 1.89137 A10 1.90154 -0.00067 -0.00009 0.00067 0.00058 1.90212 A11 1.93806 -0.00062 -0.00029 -0.00123 -0.00153 1.93653 A12 1.95926 0.00149 0.00009 0.00380 0.00390 1.96315 A13 1.93832 -0.00500 -0.00198 -0.00435 -0.00638 1.93194 A14 1.93895 -0.00704 -0.00283 -0.00612 -0.00901 1.92994 A15 1.94638 -0.00554 -0.00236 -0.00372 -0.00613 1.94025 A16 1.88707 0.00587 0.00242 0.00384 0.00619 1.89326 A17 1.88496 0.00594 0.00245 0.00545 0.00787 1.89283 A18 1.86521 0.00686 0.00290 0.00577 0.00863 1.87383 A19 1.93899 -0.00926 -0.00362 -0.00738 -0.01107 1.92793 A20 1.93751 -0.00444 -0.00173 -0.00536 -0.00717 1.93034 A21 1.94829 -0.00577 -0.00238 -0.00348 -0.00590 1.94239 A22 1.88717 0.00616 0.00252 0.00298 0.00541 1.89257 A23 1.86072 0.00961 0.00388 0.01107 0.01491 1.87564 A24 1.88811 0.00491 0.00198 0.00322 0.00515 1.89326 A25 2.05375 -0.00317 -0.00415 0.00258 -0.00156 2.05218 A26 1.89470 -0.00413 -0.00095 -0.01182 -0.01275 1.88195 A27 1.90640 -0.00419 -0.00111 -0.00670 -0.00777 1.89863 A28 1.87805 0.00432 0.00290 0.00135 0.00414 1.88219 A29 1.88562 0.00608 0.00350 0.00830 0.01174 1.89736 A30 1.83280 0.00176 0.00042 0.00711 0.00735 1.84015 A31 1.93495 0.00459 0.00103 0.00613 0.00727 1.94222 A32 1.98371 -0.01589 -0.00612 -0.00934 -0.01546 1.96825 A33 1.90140 0.00435 0.00177 0.00040 0.00214 1.90354 A34 1.90442 0.00937 0.00435 0.00636 0.01075 1.91517 A35 1.86579 -0.00550 -0.00215 -0.00383 -0.00603 1.85975 A36 1.86877 0.00349 0.00125 0.00026 0.00149 1.87026 A37 1.86223 0.00607 0.00249 0.00493 0.00742 1.86965 A38 1.97555 -0.00769 -0.00446 -0.00117 -0.00561 1.96994 A39 1.92689 0.00394 0.00200 0.00159 0.00357 1.93046 A40 1.90471 0.00264 0.00121 0.00302 0.00424 1.90895 A41 1.88569 0.00073 0.00080 -0.00346 -0.00264 1.88305 A42 1.90979 0.00322 0.00195 0.00161 0.00357 1.91336 A43 1.85743 -0.00256 -0.00133 -0.00167 -0.00303 1.85441 A44 2.01597 -0.01964 -0.00982 -0.00481 -0.01466 2.00131 A45 2.12819 0.00706 -0.00246 0.01241 0.00991 2.13810 A46 2.13902 0.01258 0.01228 -0.00765 0.00459 2.14362 A47 2.02462 -0.02191 -0.00747 -0.02135 -0.02883 1.99580 D1 3.12521 0.00040 0.00024 -0.00398 -0.00373 3.12148 D2 1.07304 0.00020 -0.00017 -0.00522 -0.00539 1.06765 D3 -1.05278 -0.00075 -0.00020 -0.00773 -0.00792 -1.06070 D4 -1.05716 0.00028 0.00024 -0.00457 -0.00434 -1.06150 D5 -3.10933 0.00008 -0.00017 -0.00581 -0.00599 -3.11533 D6 1.04803 -0.00087 -0.00020 -0.00832 -0.00852 1.03951 D7 1.03397 0.00046 0.00029 -0.00393 -0.00363 1.03033 D8 -1.01821 0.00025 -0.00012 -0.00517 -0.00529 -1.02350 D9 3.13916 -0.00069 -0.00015 -0.00767 -0.00782 3.13134 D10 1.10444 -0.00136 -0.00063 -0.00086 -0.00149 1.10295 D11 -0.99658 -0.00070 -0.00038 0.00132 0.00093 -0.99565 D12 -3.07536 -0.00099 -0.00053 0.00057 0.00003 -3.07533 D13 -3.14103 -0.00034 0.00017 0.00034 0.00052 -3.14051 D14 1.04113 0.00033 0.00042 0.00252 0.00294 1.04406 D15 -1.03765 0.00003 0.00027 0.00177 0.00204 -1.03562 D16 -0.97442 0.00066 0.00002 0.00479 0.00482 -0.96960 D17 -3.07545 0.00133 0.00027 0.00697 0.00724 -3.06821 D18 1.12895 0.00103 0.00013 0.00622 0.00634 1.13529 D19 0.89747 0.00020 0.00017 0.03085 0.03104 0.92851 D20 -1.20317 0.00162 0.00066 0.03564 0.03628 -1.16688 D21 2.97189 0.00236 0.00102 0.03761 0.03862 3.01051 D22 -1.14554 -0.00130 -0.00063 0.02986 0.02925 -1.11629 D23 3.03700 0.00011 -0.00014 0.03465 0.03450 3.07150 D24 0.92887 0.00086 0.00022 0.03662 0.03684 0.96571 D25 2.98361 -0.00105 -0.00025 0.02837 0.02814 3.01175 D26 0.88297 0.00036 0.00024 0.03315 0.03338 0.91636 D27 -1.22516 0.00111 0.00060 0.03513 0.03572 -1.18944 D28 3.14120 0.00143 0.00044 0.06048 0.06090 -3.08109 D29 -1.00517 0.00148 0.00045 0.05431 0.05478 -0.95040 D30 0.98421 -0.00083 -0.00016 0.05293 0.05277 1.03698 D31 -1.06837 0.00141 0.00046 0.05747 0.05792 -1.01045 D32 1.06844 0.00146 0.00047 0.05130 0.05179 1.12024 D33 3.05783 -0.00085 -0.00014 0.04992 0.04979 3.10761 D34 1.06506 0.00115 0.00019 0.06015 0.06033 1.12539 D35 -3.08131 0.00121 0.00021 0.05398 0.05421 -3.02711 D36 -1.09193 -0.00110 -0.00040 0.05260 0.05220 -1.03974 D37 -1.08902 0.00101 0.00082 -0.03694 -0.03613 -1.12515 D38 3.04150 -0.00310 -0.00123 -0.04314 -0.04437 2.99712 D39 0.95950 -0.00038 -0.00014 -0.03778 -0.03793 0.92157 D40 3.04887 0.00521 0.00262 -0.02409 -0.02141 3.02746 D41 0.89621 0.00110 0.00057 -0.03030 -0.02965 0.86656 D42 -1.18579 0.00382 0.00166 -0.02494 -0.02321 -1.20900 D43 1.07840 -0.00186 -0.00075 -0.03698 -0.03780 1.04061 D44 -1.07426 -0.00597 -0.00280 -0.04319 -0.04604 -1.12030 D45 3.12692 -0.00325 -0.00171 -0.03783 -0.03959 3.08733 D46 -1.00849 0.00272 0.00098 -0.02968 -0.02876 -1.03725 D47 1.18916 -0.00764 -0.00298 -0.03274 -0.03564 1.15352 D48 -3.07867 -0.00176 -0.00045 -0.03126 -0.03173 -3.11040 D49 -3.06271 0.00350 0.00133 0.12133 0.12263 -2.94008 D50 -0.94642 0.00196 0.00075 0.11721 0.11791 -0.82851 D51 1.08926 0.00268 0.00096 0.11788 0.11881 1.20807 D52 1.05123 0.00173 0.00088 0.11516 0.11610 1.16732 D53 -3.11567 0.00019 0.00031 0.11104 0.11138 -3.00429 D54 -1.07999 0.00091 0.00051 0.11171 0.11228 -0.96771 D55 -0.96220 0.00162 0.00064 0.11630 0.11694 -0.84527 D56 1.15409 0.00008 0.00007 0.11218 0.11222 1.26630 D57 -3.09342 0.00079 0.00027 0.11285 0.11312 -2.98030 D58 -3.04516 0.00052 0.00023 0.00952 0.00977 -3.03539 D59 0.10066 0.00216 0.00097 0.02313 0.02411 0.12476 D60 1.09867 0.00006 0.00006 0.01075 0.01080 1.10947 D61 -2.03870 0.00171 0.00079 0.02436 0.02514 -2.01356 D62 -0.91678 0.00100 0.00019 0.01376 0.01395 -0.90283 D63 2.22903 0.00264 0.00092 0.02737 0.02829 2.25732 D64 3.12814 0.00129 0.00052 0.00892 0.00945 3.13759 D65 -0.01770 -0.00038 -0.00020 -0.00473 -0.00493 -0.02263 Item Value Threshold Converged? Maximum Force 0.046015 0.002500 NO RMS Force 0.007019 0.001667 NO Maximum Displacement 0.455059 0.010000 NO RMS Displacement 0.095516 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.504276 0.000000 3 C 2.435027 1.502060 0.000000 4 C 2.430311 1.504972 2.447816 0.000000 5 C 2.448206 1.514840 2.485644 2.510602 0.000000 6 C 3.892536 2.619684 3.077440 3.170481 1.548046 7 O 4.471574 3.112686 3.712049 2.948038 2.456604 8 C 5.006155 3.963799 4.433209 4.616960 2.574237 9 C 6.317129 5.123041 5.318342 5.632121 3.895617 10 O 7.341937 6.257021 6.520063 6.804513 4.915937 11 O 6.598378 5.250794 5.191818 5.614368 4.294314 12 H 1.092804 2.149643 3.400963 2.684434 2.699320 13 H 1.092849 2.152096 2.691383 3.399759 2.692215 14 H 1.092845 2.149241 2.673313 2.662999 3.414409 15 H 2.707116 2.147214 1.092845 3.410878 2.704638 16 H 2.654586 2.145550 1.092535 2.692857 3.439157 17 H 3.402628 2.152132 1.091512 2.697354 2.786769 18 H 2.616038 2.147163 2.726408 1.093192 3.454609 19 H 2.730531 2.147913 3.407658 1.091892 2.712026 20 H 3.395982 2.154933 2.667666 1.089823 2.842945 21 H 2.607159 2.124110 2.735244 3.433449 1.095771 22 H 2.662918 2.136599 3.425948 2.741913 1.095969 23 H 4.182220 2.825978 2.705327 3.473907 2.167038 24 H 4.533580 3.372746 4.287841 3.087835 2.599939 25 H 4.977434 4.155788 4.523149 5.103496 2.739601 26 H 5.236374 4.335503 5.101144 4.820581 2.888610 27 H 8.163107 7.009891 7.161626 7.496047 5.736473 6 7 8 9 10 6 C 0.000000 7 O 1.426646 0.000000 8 C 1.543055 2.429553 0.000000 9 C 2.528410 3.004002 1.491126 0.000000 10 O 3.694469 4.143274 2.346843 1.293808 0.000000 11 O 2.782127 2.993576 2.388069 1.228865 2.215296 12 H 4.186258 4.618770 5.154851 6.552932 7.488306 13 H 4.146561 5.011322 5.048938 6.372755 7.315641 14 H 4.743584 5.182091 5.976987 7.218516 8.301867 15 H 3.341161 4.302707 4.431598 5.321359 6.431765 16 H 4.106805 4.557388 5.508285 6.368432 7.588816 17 H 2.789169 3.252241 4.177159 4.794684 6.053072 18 H 4.196179 3.974890 5.670661 6.659530 7.856430 19 H 3.434768 3.038819 4.690705 5.794855 6.863762 20 H 2.934322 2.382151 4.422182 5.188819 6.410213 21 H 2.153275 3.373118 2.710381 4.052676 4.939997 22 H 2.164744 2.700555 2.837293 4.258142 5.123960 23 H 1.092876 2.029350 2.137844 2.655551 3.908076 24 H 1.950520 0.974827 2.621868 3.379243 4.333152 25 H 2.186392 3.377796 1.098323 2.106181 2.643958 26 H 2.170513 2.646826 1.098112 2.128223 2.589482 27 H 4.416425 4.737317 3.200419 1.892873 0.947620 11 12 13 14 15 11 O 0.000000 12 H 6.966000 0.000000 13 H 6.736411 1.772080 0.000000 14 H 7.377450 1.768792 1.768044 0.000000 15 H 5.293517 3.715012 2.501992 3.059888 0.000000 16 H 6.160924 3.665092 3.005953 2.424279 1.773329 17 H 4.452079 4.262813 3.715408 3.668366 1.772226 18 H 6.561138 2.950764 3.634609 2.376818 3.726021 19 H 5.935539 2.527017 3.734593 3.091465 4.261459 20 H 4.978454 3.719669 4.261908 3.639379 3.685616 21 H 4.576792 2.954986 2.379897 3.622519 2.499921 22 H 4.833040 2.447119 3.015756 3.673969 3.702359 23 H 2.520992 4.716892 4.347466 4.901452 2.880103 24 H 3.627531 4.445511 5.125073 5.298816 4.877719 25 H 3.047823 5.176347 4.781936 5.987243 4.260322 26 H 3.139232 5.153187 5.357057 6.249107 5.188267 27 H 2.356777 8.353233 8.150952 9.089619 7.084259 16 17 18 19 20 16 H 0.000000 17 H 1.759766 0.000000 18 H 2.512473 3.092634 0.000000 19 H 3.715140 3.687330 1.772650 0.000000 20 H 2.992378 2.454642 1.760100 1.770358 0.000000 21 H 3.705002 3.186537 4.247691 3.686320 3.836274 22 H 4.258825 3.779976 3.703304 2.488749 3.210599 23 H 3.727160 2.151042 4.357401 4.022220 3.094046 24 H 5.103569 4.012904 4.140910 2.823656 2.735296 25 H 5.611444 4.431815 6.101987 5.233126 5.071943 26 H 6.139517 4.946520 5.906625 4.639741 4.710071 27 H 8.207640 6.591572 8.528786 7.599150 7.003269 21 22 23 24 25 21 H 0.000000 22 H 1.743850 0.000000 23 H 2.532424 3.062358 0.000000 24 H 3.549132 2.425404 2.831456 0.000000 25 H 2.417828 3.071509 2.564221 3.570896 0.000000 26 H 3.134422 2.717731 3.044800 2.422454 1.757026 27 H 5.787251 5.997548 4.489376 4.995777 3.517996 26 27 26 H 0.000000 27 H 3.484331 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330082 -1.099304 -0.198739 2 7 0 -2.225241 -0.120878 0.092562 3 6 0 -2.225901 0.161344 1.567870 4 6 0 -2.532769 1.151817 -0.649470 5 6 0 -0.912396 -0.740708 -0.339859 6 6 0 0.383912 0.057734 -0.059637 7 8 0 0.408864 1.279509 -0.795819 8 6 0 1.661754 -0.754998 -0.355615 9 6 0 2.897256 -0.102200 0.164812 10 8 0 4.000349 -0.689419 -0.170297 11 8 0 2.865572 0.901891 0.872559 12 1 0 -3.380248 -1.319081 -1.268038 13 1 0 -3.171931 -2.037889 0.338258 14 1 0 -4.296810 -0.693209 0.109214 15 1 0 -2.003916 -0.746233 2.134736 16 1 0 -3.200529 0.538697 1.886207 17 1 0 -1.483504 0.919218 1.824526 18 1 0 -3.541141 1.499624 -0.410121 19 1 0 -2.469246 0.992730 -1.727842 20 1 0 -1.839108 1.946711 -0.376171 21 1 0 -0.821285 -1.713586 0.156046 22 1 0 -0.963388 -0.963378 -1.411757 23 1 0 0.413317 0.330868 0.998149 24 1 0 0.353870 1.046390 -1.740763 25 1 0 1.595299 -1.756131 0.091184 26 1 0 1.753631 -0.907582 -1.439187 27 1 0 4.782761 -0.268967 0.159908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5070649 0.4731495 0.4603867 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.0837146011 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) 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) 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) = -556.553459027 A.U. after 12 cycles Convg = 0.7753D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039408809 RMS 0.005833955 Step number 3 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00214 0.00230 0.00230 0.00240 0.00254 Eigenvalues --- 0.00430 0.01273 0.01353 0.02074 0.03086 Eigenvalues --- 0.03997 0.04022 0.04200 0.04293 0.04532 Eigenvalues --- 0.04701 0.04936 0.05196 0.05399 0.05434 Eigenvalues --- 0.05449 0.05454 0.05489 0.05517 0.05556 Eigenvalues --- 0.07379 0.08912 0.09670 0.12632 0.12950 Eigenvalues --- 0.13038 0.14540 0.15004 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16180 0.17142 0.20108 Eigenvalues --- 0.21859 0.22853 0.25525 0.26680 0.27071 Eigenvalues --- 0.28139 0.30466 0.31264 0.31490 0.32085 Eigenvalues --- 0.34123 0.34180 0.34225 0.34368 0.34377 Eigenvalues --- 0.34383 0.34388 0.34401 0.34409 0.34421 Eigenvalues --- 0.34500 0.34588 0.34668 0.34744 0.36553 Eigenvalues --- 0.41543 0.51257 0.65039 0.84772 1.00114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.37382 -0.84262 -0.53120 Cosine: 0.901 > 0.840 Length: 0.802 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.09644730 RMS(Int)= 0.00571433 Iteration 2 RMS(Cart)= 0.00690492 RMS(Int)= 0.00020909 Iteration 3 RMS(Cart)= 0.00003794 RMS(Int)= 0.00020749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84267 0.00011 -0.00322 0.00597 0.00275 2.84542 R2 2.06510 -0.00063 -0.00060 -0.00080 -0.00141 2.06369 R3 2.06518 -0.00061 -0.00045 -0.00101 -0.00145 2.06373 R4 2.06518 -0.00096 -0.00125 -0.00069 -0.00194 2.06323 R5 2.83848 0.00051 -0.00267 0.00624 0.00356 2.84204 R6 2.84398 0.00050 -0.00143 0.00420 0.00278 2.84676 R7 2.86263 0.00125 -0.00275 0.00924 0.00649 2.86913 R8 2.06518 -0.00058 -0.00053 -0.00077 -0.00130 2.06388 R9 2.06459 -0.00071 -0.00070 -0.00085 -0.00155 2.06304 R10 2.06266 -0.00099 -0.00047 -0.00202 -0.00249 2.06017 R11 2.06583 -0.00069 -0.00027 -0.00148 -0.00175 2.06408 R12 2.06338 -0.00052 -0.00106 0.00025 -0.00081 2.06257 R13 2.05947 -0.00079 -0.00117 -0.00036 -0.00154 2.05793 R14 2.92538 -0.00455 -0.00702 -0.00353 -0.01055 2.91483 R15 2.07071 -0.00044 -0.00021 -0.00092 -0.00113 2.06958 R16 2.07108 0.00003 0.00021 -0.00026 -0.00004 2.07104 R17 2.69597 -0.00259 -0.00055 -0.00511 -0.00566 2.69031 R18 2.91595 -0.00523 -0.00728 -0.00550 -0.01278 2.90317 R19 2.06524 -0.00028 0.00078 -0.00206 -0.00128 2.06395 R20 1.84216 -0.00224 -0.00284 -0.00025 -0.00309 1.83906 R21 2.81782 0.01513 0.01940 0.00855 0.02795 2.84576 R22 2.07553 0.00098 0.00242 -0.00123 0.00119 2.07672 R23 2.07513 0.00053 0.00209 -0.00192 0.00017 2.07530 R24 2.44494 0.03941 0.03462 0.00022 0.03483 2.47977 R25 2.32222 -0.01784 -0.00023 -0.01627 -0.01650 2.30572 R26 1.79074 0.02682 0.03190 -0.00488 0.02702 1.81776 A1 1.93265 -0.00456 -0.00883 -0.00829 -0.01738 1.91527 A2 1.93604 -0.00448 -0.00866 -0.00760 -0.01651 1.91953 A3 1.93205 -0.00533 -0.01077 -0.00719 -0.01822 1.91383 A4 1.89096 0.00467 0.00912 0.00738 0.01626 1.90722 A5 1.88583 0.00512 0.01032 0.00804 0.01809 1.90392 A6 1.88461 0.00525 0.01080 0.00876 0.01932 1.90393 A7 1.88818 0.00042 0.00149 0.00388 0.00534 1.89353 A8 1.88019 0.00131 0.00169 0.00637 0.00802 1.88822 A9 1.89137 -0.00116 -0.00419 -0.00156 -0.00575 1.88563 A10 1.90212 -0.00033 0.00014 0.00021 0.00031 1.90242 A11 1.93653 0.00047 -0.00153 0.00455 0.00302 1.93954 A12 1.96315 -0.00064 0.00247 -0.01278 -0.01029 1.95287 A13 1.93194 -0.00405 -0.00801 -0.00695 -0.01522 1.91672 A14 1.92994 -0.00585 -0.01137 -0.01104 -0.02273 1.90721 A15 1.94025 -0.00438 -0.00869 -0.00507 -0.01397 1.92629 A16 1.89326 0.00473 0.00884 0.00598 0.01446 1.90772 A17 1.89283 0.00475 0.00990 0.00913 0.01889 1.91172 A18 1.87383 0.00549 0.01132 0.00904 0.02009 1.89393 A19 1.92793 -0.00700 -0.01428 -0.00803 -0.02265 1.90528 A20 1.93034 -0.00404 -0.00793 -0.01161 -0.01999 1.91035 A21 1.94239 -0.00565 -0.00860 -0.01209 -0.02098 1.92141 A22 1.89257 0.00504 0.00862 0.00690 0.01502 1.90759 A23 1.87564 0.00799 0.01710 0.02013 0.03706 1.91270 A24 1.89326 0.00446 0.00730 0.00627 0.01317 1.90643 A25 2.05218 -0.00553 -0.00990 -0.00819 -0.01804 2.03414 A26 1.88195 -0.00197 -0.00949 -0.00468 -0.01390 1.86805 A27 1.89863 -0.00306 -0.00694 -0.02268 -0.02941 1.86922 A28 1.88219 0.00460 0.00869 0.01624 0.02436 1.90655 A29 1.89736 0.00560 0.01444 0.00569 0.01932 1.91668 A30 1.84015 0.00099 0.00519 0.01694 0.02111 1.86126 A31 1.94222 0.00294 0.00648 0.00724 0.01407 1.95630 A32 1.96825 -0.01097 -0.02226 -0.00246 -0.02475 1.94351 A33 1.90354 0.00371 0.00508 0.00702 0.01205 1.91559 A34 1.91517 0.00714 0.01568 0.00741 0.02327 1.93843 A35 1.85975 -0.00467 -0.00818 -0.01837 -0.02668 1.83307 A36 1.87026 0.00211 0.00357 -0.00219 0.00146 1.87172 A37 1.86965 0.00504 0.00971 0.00881 0.01852 1.88817 A38 1.96994 -0.00901 -0.01293 -0.01405 -0.02688 1.94306 A39 1.93046 0.00422 0.00640 0.01057 0.01684 1.94730 A40 1.90895 0.00298 0.00508 0.00622 0.01124 1.92019 A41 1.88305 0.00157 0.00020 -0.00037 -0.00002 1.88303 A42 1.91336 0.00302 0.00630 -0.00274 0.00365 1.91701 A43 1.85441 -0.00240 -0.00466 0.00113 -0.00373 1.85068 A44 2.00131 -0.01519 -0.02981 -0.00252 -0.03236 1.96895 A45 2.13810 0.00381 0.00045 0.01666 0.01708 2.15518 A46 2.14362 0.01137 0.02927 -0.01398 0.01527 2.15889 A47 1.99580 -0.01779 -0.03299 -0.03665 -0.06964 1.92615 D1 3.12148 0.00017 -0.00165 0.01899 0.01737 3.13885 D2 1.06765 -0.00037 -0.00351 0.01325 0.00972 1.07737 D3 -1.06070 0.00031 -0.00505 0.02579 0.02075 -1.03995 D4 -1.06150 0.00006 -0.00201 0.01774 0.01575 -1.04575 D5 -3.11533 -0.00048 -0.00387 0.01199 0.00810 -3.10723 D6 1.03951 0.00020 -0.00541 0.02453 0.01913 1.05864 D7 1.03033 0.00021 -0.00149 0.01902 0.01754 1.04788 D8 -1.02350 -0.00033 -0.00335 0.01327 0.00989 -1.01360 D9 3.13134 0.00035 -0.00489 0.02582 0.02092 -3.13093 D10 1.10295 -0.00106 -0.00224 0.02706 0.02489 1.12784 D11 -0.99565 -0.00050 -0.00029 0.03136 0.03105 -0.96460 D12 -3.07533 -0.00072 -0.00112 0.03052 0.02938 -3.04596 D13 -3.14051 0.00054 0.00066 0.03688 0.03760 -3.10291 D14 1.04406 0.00111 0.00262 0.04118 0.04377 1.08783 D15 -1.03562 0.00089 0.00178 0.04035 0.04209 -0.99352 D16 -0.96960 -0.00018 0.00286 0.02391 0.02683 -0.94278 D17 -3.06821 0.00038 0.00481 0.02821 0.03299 -3.03522 D18 1.13529 0.00017 0.00397 0.02738 0.03131 1.16661 D19 0.92851 0.00023 0.01846 0.07980 0.09837 1.02687 D20 -1.16688 0.00111 0.02259 0.08393 0.10651 -1.06038 D21 3.01051 0.00198 0.02472 0.09194 0.11660 3.12711 D22 -1.11629 -0.00082 0.01570 0.07158 0.08738 -1.02891 D23 3.07150 0.00006 0.01982 0.07572 0.09552 -3.11617 D24 0.96571 0.00094 0.02195 0.08372 0.10561 1.07132 D25 3.01175 -0.00074 0.01586 0.07438 0.09031 3.10206 D26 0.91636 0.00014 0.01999 0.07851 0.09845 1.01481 D27 -1.18944 0.00102 0.02212 0.08651 0.10855 -1.08089 D28 -3.08109 0.00039 0.03646 -0.02956 0.00700 -3.07409 D29 -0.95040 0.00100 0.03292 -0.01757 0.01547 -0.93493 D30 1.03698 -0.00039 0.03043 -0.01154 0.01872 1.05570 D31 -1.01045 0.00046 0.03476 -0.02312 0.01174 -0.99871 D32 1.12024 0.00107 0.03123 -0.01112 0.02020 1.14044 D33 3.10761 -0.00032 0.02874 -0.00510 0.02346 3.13107 D34 1.12539 -0.00008 0.03560 -0.02867 0.00700 1.13238 D35 -3.02711 0.00053 0.03206 -0.01667 0.01546 -3.01165 D36 -1.03974 -0.00087 0.02957 -0.01065 0.01872 -1.02102 D37 -1.12515 0.00212 -0.01930 0.14025 0.12093 -1.00422 D38 2.99712 -0.00132 -0.02855 0.12678 0.09828 3.09540 D39 0.92157 0.00042 -0.02243 0.12636 0.10401 1.02557 D40 3.02746 0.00488 -0.00682 0.13900 0.13253 -3.12319 D41 0.86656 0.00144 -0.01606 0.12553 0.10988 0.97644 D42 -1.20900 0.00318 -0.00994 0.12510 0.11561 -1.09339 D43 1.04061 -0.00144 -0.02366 0.10802 0.08387 1.12447 D44 -1.12030 -0.00488 -0.03290 0.09455 0.06121 -1.05909 D45 3.08733 -0.00314 -0.02678 0.09412 0.06694 -3.12892 D46 -1.03725 0.00134 -0.01465 -0.07329 -0.08826 -1.12551 D47 1.15352 -0.00547 -0.02724 -0.06582 -0.09268 1.06084 D48 -3.11040 -0.00193 -0.01948 -0.07461 -0.09414 3.07865 D49 -2.94008 0.00177 0.07438 0.03625 0.11051 -2.82958 D50 -0.82851 0.00058 0.07038 0.03364 0.10374 -0.72478 D51 1.20807 0.00190 0.07136 0.04488 0.11617 1.32424 D52 1.16732 0.00048 0.06961 0.02297 0.09278 1.26011 D53 -3.00429 -0.00070 0.06561 0.02035 0.08601 -2.91828 D54 -0.96771 0.00062 0.06659 0.03160 0.09844 -0.86926 D55 -0.84527 0.00119 0.06958 0.04203 0.11163 -0.73363 D56 1.26630 0.00001 0.06558 0.03941 0.10486 1.37117 D57 -2.98030 0.00133 0.06656 0.05066 0.11729 -2.86300 D58 -3.03539 0.00103 0.00620 0.03833 0.04464 -2.99075 D59 0.12476 0.00162 0.01615 0.02907 0.04522 0.16999 D60 1.10947 0.00045 0.00643 0.03438 0.04079 1.15026 D61 -2.01356 0.00105 0.01637 0.02511 0.04137 -1.97219 D62 -0.90283 0.00085 0.00855 0.03469 0.04330 -0.85954 D63 2.25732 0.00144 0.01850 0.02542 0.04388 2.30120 D64 3.13759 0.00073 0.00663 -0.00081 0.00597 -3.13962 D65 -0.02263 0.00004 -0.00330 0.00886 0.00541 -0.01722 Item Value Threshold Converged? Maximum Force 0.039409 0.002500 NO RMS Force 0.005834 0.001667 NO Maximum Displacement 0.492808 0.010000 NO RMS Displacement 0.097797 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.505730 0.000000 3 C 2.442440 1.503945 0.000000 4 C 2.439781 1.506442 2.450817 0.000000 5 C 2.447080 1.518276 2.492610 2.506005 0.000000 6 C 3.878877 2.603405 3.055681 3.144759 1.542461 7 O 4.432463 3.042875 3.578934 2.857773 2.461178 8 C 4.979035 3.937693 4.447081 4.545966 2.542668 9 C 6.274190 5.086887 5.279727 5.597083 3.855764 10 O 7.312197 6.230469 6.521441 6.745506 4.882481 11 O 6.536726 5.211892 5.102051 5.643258 4.248568 12 H 1.092060 2.137852 3.398927 2.684947 2.671260 13 H 1.092080 2.140946 2.677757 3.399400 2.683892 14 H 1.091817 2.136626 2.673756 2.653199 3.405880 15 H 2.714432 2.137408 1.092157 3.406051 2.686113 16 H 2.628443 2.130185 1.091714 2.696762 3.433039 17 H 3.400492 2.142825 1.090196 2.668267 2.796390 18 H 2.652431 2.131371 2.667902 1.092264 3.444434 19 H 2.672512 2.134464 3.402209 1.091463 2.729063 20 H 3.397471 2.140621 2.700470 1.089008 2.767750 21 H 2.584580 2.116270 2.740185 3.422950 1.095174 22 H 2.643979 2.117712 3.417721 2.700268 1.095945 23 H 4.194517 2.856997 2.728916 3.531834 2.170470 24 H 4.560773 3.350054 4.205857 2.990706 2.661421 25 H 4.932269 4.139446 4.610813 5.035665 2.677687 26 H 5.265513 4.330964 5.121275 4.716174 2.919774 27 H 8.111121 6.960695 7.115096 7.435475 5.685640 6 7 8 9 10 6 C 0.000000 7 O 1.423649 0.000000 8 C 1.536291 2.441132 0.000000 9 C 2.512154 3.054652 1.505914 0.000000 10 O 3.681919 4.173050 2.349912 1.312240 0.000000 11 O 2.776435 3.106908 2.404967 1.220135 2.233207 12 H 4.152414 4.599897 5.077248 6.485597 7.413329 13 H 4.123099 4.966379 5.038793 6.312815 7.292355 14 H 4.716891 5.100996 5.943322 7.169518 8.267719 15 H 3.291636 4.162685 4.441806 5.243195 6.418418 16 H 4.087816 4.423870 5.516729 6.340181 7.595492 17 H 2.773081 3.076382 4.207900 4.779211 6.075499 18 H 4.139955 3.836187 5.588255 6.590184 7.775562 19 H 3.478646 3.106305 4.659272 5.838116 6.861483 20 H 2.823959 2.151862 4.255881 5.076815 6.259666 21 H 2.166043 3.388793 2.743076 4.025155 4.948879 22 H 2.174052 2.761941 2.789883 4.243513 5.090965 23 H 1.092197 2.006482 2.132553 2.584471 3.867776 24 H 1.959238 0.973190 2.610033 3.408164 4.323626 25 H 2.193030 3.386712 1.098955 2.119484 2.656525 26 H 2.172870 2.633549 1.098203 2.143881 2.568723 27 H 4.383261 4.761401 3.196903 1.877660 0.961917 11 12 13 14 15 11 O 0.000000 12 H 6.907611 0.000000 13 H 6.613971 1.781186 0.000000 14 H 7.312342 1.778886 1.778908 0.000000 15 H 5.114447 3.707866 2.488989 3.079103 0.000000 16 H 6.097694 3.640081 2.957077 2.390832 1.781283 17 H 4.397260 4.245803 3.703136 3.651267 1.782571 18 H 6.532684 3.017399 3.649957 2.395713 3.680813 19 H 6.071989 2.452582 3.683433 2.997138 4.242390 20 H 4.975924 3.686939 4.246364 3.655663 3.690085 21 H 4.485534 2.905234 2.349458 3.601690 2.482080 22 H 4.841384 2.397587 3.012663 3.640599 3.683365 23 H 2.419378 4.708582 4.319203 4.916094 2.835071 24 H 3.721918 4.494119 5.167711 5.273165 4.805812 25 H 3.048675 5.038874 4.763371 5.957132 4.361971 26 H 3.164930 5.138269 5.438830 6.251246 5.235562 27 H 2.326635 8.272453 8.090125 9.030935 7.007197 16 17 18 19 20 16 H 0.000000 17 H 1.770940 0.000000 18 H 2.449792 2.979963 0.000000 19 H 3.683930 3.681202 1.781085 0.000000 20 H 3.075728 2.456902 1.782304 1.777698 0.000000 21 H 3.687620 3.211731 4.228684 3.678552 3.773357 22 H 4.228618 3.768250 3.682641 2.463603 3.083769 23 H 3.769982 2.213596 4.365618 4.131091 3.119619 24 H 5.007607 3.870864 4.020386 2.882572 2.445463 25 H 5.688749 4.564375 6.037450 5.148833 4.937829 26 H 6.142619 4.943954 5.803686 4.579176 4.460936 27 H 8.171399 6.565250 8.434900 7.617059 6.859038 21 22 23 24 25 21 H 0.000000 22 H 1.757268 0.000000 23 H 2.512603 3.074420 0.000000 24 H 3.639926 2.555162 2.820735 0.000000 25 H 2.429388 2.936835 2.614532 3.548770 0.000000 26 H 3.273642 2.743274 3.036782 2.385070 1.755145 27 H 5.760023 5.968906 4.404207 4.991657 3.526447 26 27 26 H 0.000000 27 H 3.474335 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.300480 1.146236 -0.007162 2 7 0 2.206189 0.118088 0.105362 3 6 0 2.206915 -0.427873 1.506710 4 6 0 2.510984 -1.000211 -0.856863 5 6 0 0.887353 0.798028 -0.216377 6 6 0 -0.385152 -0.061215 -0.069340 7 8 0 -0.337332 -1.231502 -0.878611 8 6 0 -1.650983 0.759507 -0.359644 9 6 0 -2.879904 0.083141 0.188132 10 8 0 -3.993182 0.661608 -0.196528 11 8 0 -2.841413 -0.886413 0.927869 12 1 0 3.319959 1.554779 -1.019736 13 1 0 3.126579 1.955766 0.704919 14 1 0 4.264563 0.681588 0.208960 15 1 0 1.948411 0.364182 2.212849 16 1 0 3.201053 -0.811995 1.743311 17 1 0 1.489997 -1.244294 1.596229 18 1 0 3.484294 -1.430181 -0.610218 19 1 0 2.537891 -0.606862 -1.874627 20 1 0 1.744059 -1.770483 -0.790179 21 1 0 0.809558 1.672928 0.437766 22 1 0 0.962525 1.178272 -1.241491 23 1 0 -0.465835 -0.428995 0.955903 24 1 0 -0.322867 -0.955167 -1.811632 25 1 0 -1.592188 1.763347 0.083697 26 1 0 -1.760413 0.911700 -1.441731 27 1 0 -4.753644 0.203573 0.173858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4895449 0.4773649 0.4674963 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.6445238994 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) 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) 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) = -556.561451716 A.U. after 15 cycles Convg = 0.5602D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023988558 RMS 0.003343166 Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.43D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00230 0.00239 0.00253 0.00307 Eigenvalues --- 0.00431 0.01161 0.01354 0.02073 0.03311 Eigenvalues --- 0.03976 0.04022 0.04305 0.04370 0.04689 Eigenvalues --- 0.04758 0.05066 0.05262 0.05497 0.05607 Eigenvalues --- 0.05636 0.05676 0.05698 0.05726 0.05781 Eigenvalues --- 0.07230 0.08899 0.09492 0.12518 0.12831 Eigenvalues --- 0.13398 0.14553 0.15048 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16054 0.16136 0.17900 0.20135 Eigenvalues --- 0.21942 0.24648 0.25474 0.26907 0.27261 Eigenvalues --- 0.28631 0.31050 0.31265 0.31564 0.33582 Eigenvalues --- 0.34123 0.34180 0.34231 0.34367 0.34380 Eigenvalues --- 0.34385 0.34388 0.34406 0.34411 0.34421 Eigenvalues --- 0.34574 0.34604 0.34742 0.34890 0.36676 Eigenvalues --- 0.41545 0.51327 0.66034 0.84479 1.00024 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.778 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.64853 -0.64853 Cosine: 0.980 > 0.970 Length: 1.021 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.15086040 RMS(Int)= 0.01143827 Iteration 2 RMS(Cart)= 0.03048587 RMS(Int)= 0.00029247 Iteration 3 RMS(Cart)= 0.00047836 RMS(Int)= 0.00017916 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84542 0.00096 0.00093 0.00586 0.00679 2.85221 R2 2.06369 -0.00048 -0.00048 -0.00163 -0.00210 2.06159 R3 2.06373 -0.00038 -0.00049 -0.00154 -0.00204 2.06170 R4 2.06323 -0.00044 -0.00066 -0.00144 -0.00209 2.06114 R5 2.84204 0.00133 0.00121 0.00714 0.00834 2.85039 R6 2.84676 0.00242 0.00094 0.00747 0.00841 2.85518 R7 2.86913 0.00601 0.00220 0.02069 0.02288 2.89201 R8 2.06388 -0.00032 -0.00044 -0.00122 -0.00166 2.06222 R9 2.06304 -0.00040 -0.00052 -0.00145 -0.00198 2.06106 R10 2.06017 -0.00023 -0.00084 -0.00171 -0.00255 2.05762 R11 2.06408 -0.00030 -0.00059 -0.00178 -0.00238 2.06170 R12 2.06257 0.00021 -0.00027 0.00102 0.00075 2.06331 R13 2.05793 -0.00166 -0.00052 -0.00343 -0.00395 2.05398 R14 2.91483 0.00064 -0.00357 -0.00110 -0.00467 2.91016 R15 2.06958 -0.00072 -0.00038 -0.00244 -0.00282 2.06676 R16 2.07104 0.00000 -0.00002 -0.00021 -0.00022 2.07082 R17 2.69031 -0.00152 -0.00192 -0.00577 -0.00769 2.68262 R18 2.90317 -0.00158 -0.00432 -0.00880 -0.01313 2.89004 R19 2.06395 0.00024 -0.00043 -0.00064 -0.00107 2.06288 R20 1.83906 -0.00035 -0.00105 -0.00129 -0.00233 1.83673 R21 2.84576 0.00895 0.00946 0.02481 0.03427 2.88004 R22 2.07672 -0.00002 0.00040 -0.00036 0.00004 2.07677 R23 2.07530 -0.00013 0.00006 -0.00159 -0.00153 2.07377 R24 2.47977 0.02399 0.01179 0.03419 0.04598 2.52575 R25 2.30572 -0.01045 -0.00558 -0.01438 -0.01996 2.28576 R26 1.81776 0.01359 0.00914 0.02341 0.03255 1.85031 A1 1.91527 -0.00204 -0.00588 -0.01245 -0.01857 1.89670 A2 1.91953 -0.00215 -0.00559 -0.01258 -0.01840 1.90113 A3 1.91383 -0.00241 -0.00616 -0.01302 -0.01942 1.89441 A4 1.90722 0.00213 0.00550 0.01234 0.01759 1.92481 A5 1.90392 0.00221 0.00612 0.01256 0.01843 1.92235 A6 1.90393 0.00233 0.00654 0.01360 0.01991 1.92384 A7 1.89353 0.00154 0.00181 0.00146 0.00325 1.89678 A8 1.88822 -0.00120 0.00272 -0.00373 -0.00100 1.88721 A9 1.88563 -0.00151 -0.00194 -0.01027 -0.01220 1.87343 A10 1.90242 -0.00070 0.00010 0.00006 0.00013 1.90256 A11 1.93954 -0.00139 0.00102 -0.00106 -0.00006 1.93948 A12 1.95287 0.00322 -0.00348 0.01309 0.00960 1.96247 A13 1.91672 -0.00185 -0.00515 -0.01125 -0.01664 1.90008 A14 1.90721 -0.00233 -0.00769 -0.01464 -0.02262 1.88460 A15 1.92629 -0.00270 -0.00473 -0.01359 -0.01852 1.90777 A16 1.90772 0.00195 0.00489 0.01006 0.01461 1.92233 A17 1.91172 0.00232 0.00639 0.01359 0.01981 1.93153 A18 1.89393 0.00269 0.00680 0.01631 0.02286 1.91679 A19 1.90528 -0.00339 -0.00766 -0.01671 -0.02476 1.88052 A20 1.91035 -0.00201 -0.00676 -0.01660 -0.02389 1.88646 A21 1.92141 -0.00308 -0.00710 -0.02071 -0.02817 1.89324 A22 1.90759 0.00195 0.00508 0.00783 0.01232 1.91991 A23 1.91270 0.00384 0.01254 0.02848 0.04079 1.95349 A24 1.90643 0.00271 0.00445 0.01783 0.02175 1.92818 A25 2.03414 0.00638 -0.00611 0.01461 0.00846 2.04260 A26 1.86805 -0.00429 -0.00470 -0.03323 -0.03802 1.83003 A27 1.86922 -0.00347 -0.00995 -0.01177 -0.02200 1.84722 A28 1.90655 -0.00185 0.00824 -0.01174 -0.00381 1.90274 A29 1.91668 0.00105 0.00654 0.02772 0.03404 1.95072 A30 1.86126 0.00180 0.00714 0.01361 0.01988 1.88114 A31 1.95630 0.00558 0.00476 0.03290 0.03773 1.99403 A32 1.94351 -0.00599 -0.00837 -0.01650 -0.02501 1.91850 A33 1.91559 0.00067 0.00408 0.00703 0.01099 1.92659 A34 1.93843 0.00014 0.00787 0.00060 0.00863 1.94707 A35 1.83307 -0.00193 -0.00903 -0.01790 -0.02708 1.80599 A36 1.87172 0.00166 0.00049 -0.00766 -0.00712 1.86461 A37 1.88817 0.00283 0.00627 0.01690 0.02316 1.91133 A38 1.94306 -0.00262 -0.00910 -0.02288 -0.03189 1.91116 A39 1.94730 0.00143 0.00570 0.01629 0.02183 1.96913 A40 1.92019 0.00133 0.00380 0.01055 0.01403 1.93422 A41 1.88303 0.00028 -0.00001 0.00224 0.00250 1.88552 A42 1.91701 0.00053 0.00124 -0.00527 -0.00396 1.91305 A43 1.85068 -0.00087 -0.00126 -0.00012 -0.00169 1.84899 A44 1.96895 -0.00714 -0.01095 -0.02334 -0.03433 1.93461 A45 2.15518 0.00158 0.00578 0.00686 0.01260 2.16778 A46 2.15889 0.00556 0.00517 0.01677 0.02190 2.18078 A47 1.92615 -0.00706 -0.02356 -0.04536 -0.06892 1.85723 D1 3.13885 0.00037 0.00588 0.04755 0.05343 -3.09090 D2 1.07737 0.00102 0.00329 0.04874 0.05204 1.12941 D3 -1.03995 -0.00128 0.00702 0.04115 0.04817 -0.99178 D4 -1.04575 0.00037 0.00533 0.04705 0.05239 -0.99336 D5 -3.10723 0.00102 0.00274 0.04824 0.05099 -3.05623 D6 1.05864 -0.00128 0.00647 0.04066 0.04712 1.10576 D7 1.04788 0.00040 0.00594 0.04784 0.05378 1.10165 D8 -1.01360 0.00105 0.00335 0.04904 0.05238 -0.96122 D9 -3.13093 -0.00125 0.00708 0.04145 0.04851 -3.08242 D10 1.12784 -0.00028 0.00842 0.03100 0.03947 1.16731 D11 -0.96460 -0.00011 0.01051 0.03456 0.04504 -0.91956 D12 -3.04596 -0.00032 0.00994 0.03191 0.04182 -3.00414 D13 -3.10291 -0.00123 0.01272 0.02740 0.04018 -3.06273 D14 1.08783 -0.00106 0.01481 0.03096 0.04575 1.13359 D15 -0.99352 -0.00127 0.01424 0.02830 0.04253 -0.95099 D16 -0.94278 0.00142 0.00908 0.04329 0.05241 -0.89037 D17 -3.03522 0.00160 0.01116 0.04685 0.05798 -2.97724 D18 1.16661 0.00138 0.01060 0.04420 0.05476 1.22137 D19 1.02687 -0.00013 0.03328 -0.02538 0.00801 1.03488 D20 -1.06038 0.00075 0.03604 -0.01488 0.02114 -1.03923 D21 3.12711 0.00057 0.03945 -0.01360 0.02577 -3.13030 D22 -1.02891 -0.00091 0.02956 -0.02506 0.00461 -1.02430 D23 -3.11617 -0.00004 0.03232 -0.01456 0.01775 -3.09841 D24 1.07132 -0.00021 0.03574 -0.01328 0.02238 1.09371 D25 3.10206 -0.00083 0.03056 -0.03261 -0.00196 3.10010 D26 1.01481 0.00005 0.03331 -0.02210 0.01118 1.02599 D27 -1.08089 -0.00013 0.03673 -0.02082 0.01581 -1.06508 D28 -3.07409 0.00216 0.00237 0.24897 0.25124 -2.82285 D29 -0.93493 0.00070 0.00523 0.21735 0.22250 -0.71243 D30 1.05570 -0.00090 0.00634 0.21168 0.21816 1.27386 D31 -0.99871 0.00230 0.00397 0.24375 0.24765 -0.75107 D32 1.14044 0.00084 0.00684 0.21214 0.21890 1.35935 D33 3.13107 -0.00076 0.00794 0.20647 0.21457 -2.93755 D34 1.13238 0.00268 0.00237 0.25234 0.25464 1.38702 D35 -3.01165 0.00122 0.00523 0.22073 0.22589 -2.78575 D36 -1.02102 -0.00038 0.00633 0.21505 0.22156 -0.79946 D37 -1.00422 -0.00241 0.04092 -0.11372 -0.07305 -1.07727 D38 3.09540 -0.00224 0.03325 -0.12690 -0.09372 3.00168 D39 1.02557 -0.00102 0.03519 -0.11163 -0.07640 0.94918 D40 -3.12319 0.00020 0.04484 -0.07070 -0.02584 3.13416 D41 0.97644 0.00038 0.03718 -0.08388 -0.04652 0.92992 D42 -1.09339 0.00160 0.03912 -0.06861 -0.02919 -1.12258 D43 1.12447 -0.00150 0.02838 -0.09616 -0.06801 1.05646 D44 -1.05909 -0.00133 0.02071 -0.10934 -0.08868 -1.14777 D45 -3.12892 -0.00010 0.02265 -0.09407 -0.07136 3.08291 D46 -1.12551 0.00007 -0.02986 -0.13963 -0.16998 -1.29549 D47 1.06084 -0.00349 -0.03136 -0.13597 -0.16706 0.89378 D48 3.07865 -0.00253 -0.03185 -0.15464 -0.18627 2.89238 D49 -2.82958 0.00195 0.03739 -0.04197 -0.00467 -2.83425 D50 -0.72478 0.00149 0.03510 -0.04371 -0.00891 -0.73369 D51 1.32424 0.00213 0.03931 -0.02714 0.01218 1.33642 D52 1.26011 -0.00096 0.03139 -0.07315 -0.04169 1.21842 D53 -2.91828 -0.00142 0.02910 -0.07489 -0.04593 -2.96421 D54 -0.86926 -0.00078 0.03331 -0.05832 -0.02484 -0.89410 D55 -0.73363 0.00032 0.03777 -0.04787 -0.00997 -0.74360 D56 1.37117 -0.00014 0.03548 -0.04961 -0.01421 1.35696 D57 -2.86300 0.00050 0.03969 -0.03304 0.00688 -2.85612 D58 -2.99075 0.00062 0.01511 0.06258 0.07763 -2.91312 D59 0.16999 0.00102 0.01530 0.04604 0.06132 0.23130 D60 1.15026 0.00030 0.01380 0.05528 0.06899 1.21925 D61 -1.97219 0.00070 0.01400 0.03874 0.05268 -1.91952 D62 -0.85954 0.00090 0.01465 0.05696 0.07171 -0.78783 D63 2.30120 0.00131 0.01485 0.04042 0.05539 2.35659 D64 -3.13962 0.00060 0.00202 0.00016 0.00215 -3.13748 D65 -0.01722 0.00014 0.00183 0.01661 0.01848 0.00126 Item Value Threshold Converged? Maximum Force 0.023989 0.002500 NO RMS Force 0.003343 0.001667 NO Maximum Displacement 0.772487 0.010000 NO RMS Displacement 0.175651 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509324 0.000000 3 C 2.451804 1.508360 0.000000 4 C 2.445409 1.510895 2.458153 0.000000 5 C 2.448872 1.530385 2.506204 2.527889 0.000000 6 C 3.859284 2.618386 2.955383 3.318333 1.539992 7 O 4.561170 3.131487 3.453450 3.178040 2.486465 8 C 4.910915 3.925112 4.348835 4.684227 2.513059 9 C 6.179211 5.067832 5.129467 5.783143 3.833193 10 O 7.237026 6.223030 6.408835 6.914100 4.863883 11 O 6.411965 5.186598 4.913966 5.871079 4.225656 12 H 1.090947 2.126635 3.397521 2.699079 2.628267 13 H 1.091003 2.129924 2.646083 3.394733 2.688141 14 H 1.090709 2.124781 2.692008 2.615832 3.400882 15 H 2.729185 2.128514 1.091278 3.403876 2.659112 16 H 2.596857 2.116677 1.090667 2.706306 3.432137 17 H 3.397335 2.132315 1.088846 2.638764 2.818746 18 H 2.639200 2.116118 2.650317 1.091006 3.451226 19 H 2.646803 2.121138 3.398468 1.091858 2.735138 20 H 3.388654 2.122493 2.693122 1.086919 2.757173 21 H 2.449126 2.096738 2.831209 3.396383 1.093681 22 H 2.737419 2.111472 3.409912 2.607472 1.095828 23 H 4.093397 2.850102 2.600199 3.720030 2.175866 24 H 4.901125 3.585511 4.206626 3.431236 2.785701 25 H 4.805927 4.113548 4.557617 5.119954 2.663825 26 H 5.292922 4.357243 5.049694 4.869018 2.903888 27 H 8.007587 6.931848 6.956426 7.607166 5.654766 6 7 8 9 10 6 C 0.000000 7 O 1.419579 0.000000 8 C 1.529345 2.439181 0.000000 9 C 2.493555 3.008333 1.524049 0.000000 10 O 3.667067 4.111221 2.357721 1.336570 0.000000 11 O 2.764119 3.072432 2.420411 1.209572 2.258703 12 H 4.152879 4.804263 5.015034 6.420951 7.353167 13 H 4.012330 4.979421 4.882505 6.085408 7.105977 14 H 4.701144 5.229635 5.882706 7.083492 8.201021 15 H 3.037594 3.888357 4.186225 4.883692 6.123404 16 H 4.020780 4.381778 5.430636 6.209942 7.496244 17 H 2.717620 2.865057 4.181797 4.726357 6.049551 18 H 4.267772 4.119036 5.688737 6.730436 7.909708 19 H 3.704256 3.567395 4.850778 6.100514 7.099419 20 H 3.012183 2.453323 4.416246 5.319156 6.465863 21 H 2.159962 3.401249 2.683842 3.985869 4.920741 22 H 2.196382 2.795152 2.826682 4.283933 5.129052 23 H 1.091630 1.982195 2.120735 2.547248 3.857314 24 H 1.970169 0.971956 2.558931 3.262506 4.128376 25 H 2.202386 3.396859 1.098978 2.137156 2.688534 26 H 2.176319 2.656684 1.097393 2.156297 2.532674 27 H 4.348324 4.671410 3.198848 1.866718 0.979140 11 12 13 14 15 11 O 0.000000 12 H 6.829673 0.000000 13 H 6.319318 1.790438 0.000000 14 H 7.200018 1.788662 1.789637 0.000000 15 H 4.671981 3.694533 2.466094 3.132723 0.000000 16 H 5.938471 3.618728 2.868692 2.373222 1.788888 17 H 4.336734 4.227730 3.677353 3.640399 1.793119 18 H 6.707870 3.038964 3.613606 2.337793 3.665792 19 H 6.379942 2.435948 3.664302 2.921697 4.223154 20 H 5.301999 3.676906 4.220419 3.620968 3.660461 21 H 4.446088 2.656524 2.236685 3.496392 2.574456 22 H 4.869015 2.467762 3.176115 3.684557 3.692816 23 H 2.379910 4.629989 4.085878 4.828870 2.479252 24 H 3.590701 4.932894 5.398990 5.613027 4.671743 25 H 3.046332 4.879400 4.565894 5.841533 4.179329 26 H 3.185778 5.185130 5.403722 6.278668 5.035623 27 H 2.306715 8.199252 7.855113 8.934268 6.645837 16 17 18 19 20 16 H 0.000000 17 H 1.783427 0.000000 18 H 2.436293 2.924880 0.000000 19 H 3.673768 3.653914 1.788125 0.000000 20 H 3.099756 2.413937 1.804807 1.789934 0.000000 21 H 3.713623 3.370367 4.178196 3.576867 3.772944 22 H 4.210581 3.703473 3.610423 2.359140 2.903188 23 H 3.669998 2.233329 4.494700 4.344956 3.391298 24 H 5.101787 3.726501 4.445919 3.530942 2.746995 25 H 5.612518 4.620551 6.078251 5.242078 5.060167 26 H 6.095845 4.883924 5.939004 4.812678 4.583647 27 H 8.027506 6.501636 8.567216 7.872721 7.080883 21 22 23 24 25 21 H 0.000000 22 H 1.768892 0.000000 23 H 2.526319 3.094367 0.000000 24 H 3.726837 2.711680 2.801006 0.000000 25 H 2.376149 3.003930 2.613322 3.542754 0.000000 26 H 3.217943 2.794161 3.032875 2.352067 1.753401 27 H 5.724088 6.000024 4.361160 4.765744 3.551490 26 27 26 H 0.000000 27 H 3.453018 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.219965 1.226858 0.254897 2 7 0 2.211995 0.114509 0.097629 3 6 0 2.084045 -0.611065 1.413806 4 6 0 2.731660 -0.846788 -0.945759 5 6 0 0.883873 0.756684 -0.309535 6 6 0 -0.389932 -0.086732 -0.115508 7 8 0 -0.414768 -1.287777 -0.871868 8 6 0 -1.628117 0.770608 -0.381521 9 6 0 -2.854338 0.093621 0.219143 10 8 0 -3.978406 0.659515 -0.231028 11 8 0 -2.807609 -0.829002 0.999942 12 1 0 3.274303 1.783943 -0.681517 13 1 0 2.900299 1.881923 1.066679 14 1 0 4.190216 0.785564 0.486239 15 1 0 1.633351 0.061749 2.145301 16 1 0 3.084515 -0.901290 1.736892 17 1 0 1.468146 -1.498538 1.277263 18 1 0 3.694766 -1.224675 -0.599460 19 1 0 2.860463 -0.296151 -1.879762 20 1 0 2.004229 -1.644494 -1.071865 21 1 0 0.809913 1.659972 0.302624 22 1 0 1.009801 1.068600 -1.352459 23 1 0 -0.462084 -0.434601 0.916692 24 1 0 -0.581716 -1.079464 -1.806445 25 1 0 -1.549870 1.778069 0.050512 26 1 0 -1.778132 0.915536 -1.458908 27 1 0 -4.718844 0.181284 0.195307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4430417 0.4785783 0.4690900 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.2438478058 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) 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) 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) = -556.564211616 A.U. after 13 cycles Convg = 0.5887D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009575848 RMS 0.002006073 Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.99D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00221 0.00231 0.00243 0.00256 0.00334 Eigenvalues --- 0.00505 0.01104 0.01360 0.02101 0.03493 Eigenvalues --- 0.03976 0.04018 0.04443 0.04508 0.04657 Eigenvalues --- 0.04810 0.05100 0.05322 0.05595 0.05796 Eigenvalues --- 0.05835 0.05877 0.05943 0.05946 0.06101 Eigenvalues --- 0.07406 0.09133 0.09317 0.12572 0.12650 Eigenvalues --- 0.14616 0.14958 0.15509 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16075 0.16924 0.18240 0.21419 Eigenvalues --- 0.22899 0.24649 0.26055 0.27193 0.28372 Eigenvalues --- 0.29906 0.31252 0.31357 0.32105 0.33801 Eigenvalues --- 0.34116 0.34191 0.34233 0.34367 0.34381 Eigenvalues --- 0.34384 0.34389 0.34406 0.34413 0.34431 Eigenvalues --- 0.34584 0.34632 0.34740 0.35526 0.36569 Eigenvalues --- 0.41540 0.51329 0.65991 0.84076 1.00038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.811 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.74056 0.25944 Cosine: 0.981 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07826127 RMS(Int)= 0.00420841 Iteration 2 RMS(Cart)= 0.00625522 RMS(Int)= 0.00007904 Iteration 3 RMS(Cart)= 0.00002984 RMS(Int)= 0.00007753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85221 0.00179 -0.00176 0.00801 0.00625 2.85846 R2 2.06159 0.00018 0.00055 -0.00066 -0.00012 2.06147 R3 2.06170 -0.00017 0.00053 -0.00124 -0.00071 2.06098 R4 2.06114 0.00017 0.00054 -0.00042 0.00013 2.06127 R5 2.85039 0.00142 -0.00216 0.00796 0.00580 2.85618 R6 2.85518 0.00103 -0.00218 0.00892 0.00674 2.86191 R7 2.89201 0.00107 -0.00594 0.01981 0.01387 2.90588 R8 2.06222 -0.00015 0.00043 -0.00102 -0.00059 2.06162 R9 2.06106 0.00018 0.00051 -0.00045 0.00006 2.06112 R10 2.05762 0.00029 0.00066 0.00003 0.00069 2.05831 R11 2.06170 -0.00029 0.00062 -0.00146 -0.00084 2.06086 R12 2.06331 -0.00027 -0.00019 0.00029 0.00009 2.06340 R13 2.05398 0.00171 0.00102 0.00029 0.00132 2.05530 R14 2.91016 -0.00436 0.00121 -0.00884 -0.00763 2.90254 R15 2.06676 -0.00034 0.00073 -0.00249 -0.00176 2.06500 R16 2.07082 -0.00065 0.00006 -0.00150 -0.00144 2.06937 R17 2.68262 -0.00058 0.00200 -0.00420 -0.00220 2.68041 R18 2.89004 0.00386 0.00341 0.00719 0.01059 2.90064 R19 2.06288 0.00052 0.00028 0.00129 0.00157 2.06445 R20 1.83673 0.00045 0.00060 0.00039 0.00100 1.83773 R21 2.88004 0.00256 -0.00889 0.02066 0.01177 2.89181 R22 2.07677 -0.00084 -0.00001 -0.00241 -0.00242 2.07434 R23 2.07377 0.00020 0.00040 -0.00057 -0.00018 2.07360 R24 2.52575 0.00607 -0.01193 0.02510 0.01318 2.53893 R25 2.28576 -0.00114 0.00518 -0.00942 -0.00424 2.28152 R26 1.85031 -0.00097 -0.00844 0.01222 0.00378 1.85408 A1 1.89670 0.00064 0.00482 -0.00368 0.00119 1.89788 A2 1.90113 0.00070 0.00477 -0.00406 0.00076 1.90189 A3 1.89441 0.00107 0.00504 -0.00250 0.00259 1.89700 A4 1.92481 -0.00064 -0.00456 0.00402 -0.00049 1.92431 A5 1.92235 -0.00080 -0.00478 0.00311 -0.00162 1.92073 A6 1.92384 -0.00090 -0.00516 0.00281 -0.00230 1.92153 A7 1.89678 -0.00140 -0.00084 0.00602 0.00517 1.90195 A8 1.88721 0.00187 0.00026 0.00609 0.00640 1.89361 A9 1.87343 0.00181 0.00316 0.00707 0.01026 1.88369 A10 1.90256 0.00062 -0.00003 -0.00426 -0.00437 1.89819 A11 1.93948 0.00140 0.00002 -0.00125 -0.00136 1.93812 A12 1.96247 -0.00421 -0.00249 -0.01263 -0.01517 1.94730 A13 1.90008 0.00100 0.00432 -0.00227 0.00210 1.90218 A14 1.88460 0.00082 0.00587 -0.00291 0.00302 1.88762 A15 1.90777 -0.00049 0.00480 -0.01154 -0.00669 1.90108 A16 1.92233 -0.00088 -0.00379 0.00117 -0.00256 1.91977 A17 1.93153 -0.00038 -0.00514 0.00472 -0.00038 1.93115 A18 1.91679 -0.00004 -0.00593 0.01039 0.00452 1.92131 A19 1.88052 0.00240 0.00642 0.00031 0.00681 1.88734 A20 1.88646 0.00140 0.00620 -0.00127 0.00504 1.89149 A21 1.89324 -0.00068 0.00731 -0.01597 -0.00857 1.88467 A22 1.91991 -0.00114 -0.00320 0.00048 -0.00261 1.91729 A23 1.95349 -0.00132 -0.01058 0.00645 -0.00406 1.94943 A24 1.92818 -0.00047 -0.00564 0.00922 0.00370 1.93188 A25 2.04260 -0.00958 -0.00220 -0.01058 -0.01280 2.02980 A26 1.83003 0.00488 0.00986 0.00255 0.01246 1.84249 A27 1.84722 0.00243 0.00571 -0.01014 -0.00443 1.84279 A28 1.90274 0.00229 0.00099 -0.00246 -0.00137 1.90136 A29 1.95072 0.00171 -0.00883 0.00885 -0.00007 1.95065 A30 1.88114 -0.00117 -0.00516 0.01337 0.00838 1.88952 A31 1.99403 -0.00762 -0.00979 -0.01189 -0.02168 1.97235 A32 1.91850 0.00360 0.00649 -0.00438 0.00215 1.92065 A33 1.92659 -0.00031 -0.00285 -0.00618 -0.00896 1.91762 A34 1.94707 0.00347 -0.00224 0.00900 0.00664 1.95370 A35 1.80599 0.00220 0.00703 0.01072 0.01764 1.82363 A36 1.86461 -0.00117 0.00185 0.00437 0.00614 1.87075 A37 1.91133 -0.00003 -0.00601 0.01021 0.00420 1.91553 A38 1.91116 0.00491 0.00827 0.00981 0.01805 1.92921 A39 1.96913 -0.00150 -0.00566 -0.00030 -0.00588 1.96326 A40 1.93422 -0.00075 -0.00364 0.00786 0.00426 1.93849 A41 1.88552 -0.00199 -0.00065 -0.01016 -0.01085 1.87467 A42 1.91305 -0.00166 0.00103 -0.00603 -0.00514 1.90792 A43 1.84899 0.00074 0.00044 -0.00228 -0.00181 1.84718 A44 1.93461 0.00068 0.00891 -0.01175 -0.00323 1.93139 A45 2.16778 0.00155 -0.00327 0.00911 0.00545 2.17323 A46 2.18078 -0.00223 -0.00568 0.00251 -0.00355 2.17723 A47 1.85723 0.00425 0.01788 -0.00310 0.01478 1.87201 D1 -3.09090 -0.00024 -0.01386 0.04510 0.03123 -3.05967 D2 1.12941 -0.00125 -0.01350 0.04345 0.02996 1.15937 D3 -0.99178 0.00169 -0.01250 0.05102 0.03852 -0.95326 D4 -0.99336 -0.00022 -0.01359 0.04539 0.03179 -0.96157 D5 -3.05623 -0.00123 -0.01323 0.04373 0.03052 -3.02572 D6 1.10576 0.00171 -0.01222 0.05131 0.03908 1.14484 D7 1.10165 -0.00027 -0.01395 0.04494 0.03098 1.13263 D8 -0.96122 -0.00128 -0.01359 0.04328 0.02971 -0.93152 D9 -3.08242 0.00166 -0.01259 0.05086 0.03827 -3.04415 D10 1.16731 0.00006 -0.01024 -0.01893 -0.02918 1.13813 D11 -0.91956 0.00007 -0.01169 -0.01737 -0.02905 -0.94861 D12 -3.00414 -0.00009 -0.01085 -0.02159 -0.03243 -3.03657 D13 -3.06273 0.00185 -0.01042 -0.01063 -0.02105 -3.08378 D14 1.13359 0.00186 -0.01187 -0.00907 -0.02093 1.11266 D15 -0.95099 0.00170 -0.01103 -0.01329 -0.02430 -0.97530 D16 -0.89037 -0.00211 -0.01360 -0.03055 -0.04416 -0.93453 D17 -2.97724 -0.00210 -0.01504 -0.02898 -0.04404 -3.02127 D18 1.22137 -0.00226 -0.01421 -0.03320 -0.04741 1.17396 D19 1.03488 0.00032 -0.00208 0.03334 0.03125 1.06614 D20 -1.03923 -0.00041 -0.00549 0.03329 0.02780 -1.01143 D21 -3.13030 -0.00026 -0.00669 0.03204 0.02538 -3.10492 D22 -1.02430 0.00059 -0.00120 0.02508 0.02390 -1.00040 D23 -3.09841 -0.00014 -0.00461 0.02503 0.02044 -3.07797 D24 1.09371 0.00002 -0.00581 0.02379 0.01803 1.11173 D25 3.10010 0.00125 0.00051 0.03848 0.03895 3.13905 D26 1.02599 0.00052 -0.00290 0.03843 0.03549 1.06148 D27 -1.06508 0.00067 -0.00410 0.03719 0.03307 -1.03200 D28 -2.82285 -0.00157 -0.06518 0.01293 -0.05220 -2.87505 D29 -0.71243 -0.00085 -0.05772 0.00520 -0.05254 -0.76497 D30 1.27386 0.00094 -0.05660 0.01704 -0.03965 1.23421 D31 -0.75107 -0.00136 -0.06425 0.02384 -0.04036 -0.79143 D32 1.35935 -0.00064 -0.05679 0.01611 -0.04069 1.31865 D33 -2.93755 0.00114 -0.05567 0.02795 -0.02780 -2.96535 D34 1.38702 -0.00256 -0.06606 0.00827 -0.05770 1.32932 D35 -2.78575 -0.00184 -0.05861 0.00054 -0.05804 -2.84379 D36 -0.79946 -0.00006 -0.05748 0.01238 -0.04515 -0.84461 D37 -1.07727 0.00362 0.01895 0.06292 0.08193 -0.99534 D38 3.00168 0.00193 0.02432 0.06370 0.08801 3.08969 D39 0.94918 0.00136 0.01982 0.06474 0.08460 1.03378 D40 3.13416 0.00191 0.00670 0.06859 0.07529 -3.07374 D41 0.92992 0.00022 0.01207 0.06937 0.08138 1.01130 D42 -1.12258 -0.00034 0.00757 0.07041 0.07796 -1.04462 D43 1.05646 0.00082 0.01764 0.04815 0.06582 1.12229 D44 -1.14777 -0.00087 0.02301 0.04893 0.07190 -1.07587 D45 3.08291 -0.00144 0.01851 0.04997 0.06849 -3.13178 D46 -1.29549 -0.00223 0.04410 -0.13973 -0.09559 -1.39108 D47 0.89378 -0.00058 0.04334 -0.14775 -0.10453 0.78925 D48 2.89238 0.00079 0.04832 -0.13286 -0.08445 2.80793 D49 -2.83425 -0.00123 0.00121 0.11854 0.11979 -2.71446 D50 -0.73369 -0.00133 0.00231 0.11228 0.11463 -0.61905 D51 1.33642 -0.00189 -0.00316 0.11457 0.11136 1.44778 D52 1.21842 0.00337 0.01082 0.13077 0.14163 1.36005 D53 -2.96421 0.00326 0.01192 0.12450 0.13648 -2.82772 D54 -0.89410 0.00270 0.00644 0.12680 0.13320 -0.76090 D55 -0.74360 -0.00029 0.00259 0.11127 0.11385 -0.62975 D56 1.35696 -0.00039 0.00369 0.10501 0.10870 1.46566 D57 -2.85612 -0.00095 -0.00179 0.10730 0.10542 -2.75070 D58 -2.91312 -0.00030 -0.02014 0.04946 0.02929 -2.88383 D59 0.23130 0.00099 -0.01591 0.09558 0.07971 0.31101 D60 1.21925 -0.00023 -0.01790 0.05020 0.03232 1.25158 D61 -1.91952 0.00105 -0.01367 0.09633 0.08275 -1.83677 D62 -0.78783 0.00084 -0.01860 0.06161 0.04292 -0.74491 D63 2.35659 0.00213 -0.01437 0.10773 0.09334 2.44993 D64 -3.13748 0.00097 -0.00056 0.03537 0.03470 -3.10278 D65 0.00126 -0.00032 -0.00480 -0.01116 -0.01585 -0.01458 Item Value Threshold Converged? Maximum Force 0.009576 0.002500 NO RMS Force 0.002006 0.001667 NO Maximum Displacement 0.376444 0.010000 NO RMS Displacement 0.078802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.512631 0.000000 3 C 2.461531 1.511427 0.000000 4 C 2.456643 1.514459 2.459706 0.000000 5 C 2.466702 1.537727 2.513627 2.524022 0.000000 6 C 3.872193 2.610875 2.962909 3.263907 1.535957 7 O 4.497257 3.054174 3.384347 3.030844 2.464563 8 C 4.955199 3.933975 4.390049 4.618066 2.516234 9 C 6.204293 5.078188 5.158501 5.757296 3.827572 10 O 7.282455 6.239105 6.452513 6.866606 4.869715 11 O 6.407373 5.200631 4.928299 5.908918 4.210246 12 H 1.090885 2.130351 3.405456 2.726811 2.629916 13 H 1.090625 2.133095 2.642440 3.403024 2.726771 14 H 1.090776 2.129621 2.719694 2.616761 3.416408 15 H 2.726525 2.132500 1.090964 3.407752 2.685901 16 H 2.623375 2.121607 1.090700 2.698755 3.444378 17 H 3.404735 2.130397 1.089211 2.644019 2.796354 18 H 2.672227 2.123945 2.644982 1.090560 3.454877 19 H 2.650030 2.128004 3.402876 1.091906 2.747669 20 H 3.394597 2.119808 2.695278 1.087616 2.726224 21 H 2.503572 2.112013 2.826972 3.409964 1.092749 22 H 2.731262 2.113894 3.416338 2.613302 1.095066 23 H 4.123236 2.864912 2.635048 3.706206 2.166417 24 H 4.884549 3.555413 4.174409 3.322854 2.807861 25 H 4.843978 4.116826 4.637942 5.040823 2.623640 26 H 5.380336 4.387643 5.087398 4.794471 2.966328 27 H 8.048042 6.958730 7.005604 7.595885 5.663933 6 7 8 9 10 6 C 0.000000 7 O 1.418414 0.000000 8 C 1.534950 2.448437 0.000000 9 C 2.519083 3.124849 1.530277 0.000000 10 O 3.688745 4.192168 2.365941 1.343542 0.000000 11 O 2.812716 3.300373 2.427597 1.207329 2.260921 12 H 4.145360 4.739841 5.019906 6.414990 7.359949 13 H 4.062584 4.955331 4.993930 6.146537 7.210747 14 H 4.709002 5.140136 5.919889 7.113887 8.245275 15 H 3.102849 3.887999 4.307288 4.965805 6.240276 16 H 4.017760 4.275931 5.466805 6.235397 7.536260 17 H 2.677755 2.770121 4.159675 4.711094 6.035136 18 H 4.213108 3.949469 5.632626 6.702830 7.864115 19 H 3.667553 3.454346 4.788714 6.086563 7.058641 20 H 2.915884 2.261418 4.291468 5.256314 6.366086 21 H 2.154721 3.382847 2.721437 3.952460 4.930675 22 H 2.192177 2.796286 2.795010 4.275826 5.116554 23 H 1.092459 1.995144 2.130839 2.541510 3.863554 24 H 1.972290 0.972483 2.532585 3.341746 4.162445 25 H 2.202235 3.387042 1.097695 2.133527 2.700522 26 H 2.184268 2.622308 1.097300 2.157929 2.518462 27 H 4.389382 4.813159 3.215276 1.884122 0.981139 11 12 13 14 15 11 O 0.000000 12 H 6.806478 0.000000 13 H 6.303132 1.789769 0.000000 14 H 7.216179 1.787653 1.787942 0.000000 15 H 4.686817 3.686262 2.450009 3.146620 0.000000 16 H 5.951980 3.647688 2.879642 2.422328 1.787058 17 H 4.345997 4.232028 3.669575 3.672138 1.792923 18 H 6.735069 3.099053 3.632446 2.366179 3.660141 19 H 6.433618 2.461093 3.675798 2.895837 4.232030 20 H 5.342059 3.690747 4.222445 3.629063 3.666561 21 H 4.336745 2.696491 2.315988 3.551660 2.577882 22 H 4.879928 2.445914 3.190594 3.670786 3.709127 23 H 2.364698 4.635082 4.136113 4.871040 2.563636 24 H 3.785705 4.917955 5.425150 5.562885 4.701247 25 H 3.016716 4.842086 4.694756 5.886340 4.354742 26 H 3.208044 5.251894 5.572122 6.337370 5.161807 27 H 2.323436 8.203934 7.934321 8.981519 6.748398 16 17 18 19 20 16 H 0.000000 17 H 1.786581 0.000000 18 H 2.421111 2.923689 0.000000 19 H 3.665650 3.662008 1.786163 0.000000 20 H 3.094107 2.419682 1.802534 1.792842 0.000000 21 H 3.734416 3.322433 4.206976 3.614515 3.747288 22 H 4.217919 3.695789 3.622533 2.381312 2.891873 23 H 3.700865 2.220326 4.480527 4.341743 3.345804 24 H 5.032559 3.662517 4.313719 3.452601 2.585348 25 H 5.700460 4.639757 6.029251 5.137996 4.930067 26 H 6.121047 4.840459 5.867746 4.754496 4.425041 27 H 8.074191 6.508265 8.553797 7.870353 7.033381 21 22 23 24 25 21 H 0.000000 22 H 1.772910 0.000000 23 H 2.484711 3.087242 0.000000 24 H 3.757652 2.763607 2.804938 0.000000 25 H 2.394879 2.872229 2.661409 3.483990 0.000000 26 H 3.348528 2.841677 3.030877 2.279017 1.751105 27 H 5.705135 6.003012 4.375500 4.865470 3.555544 26 27 26 H 0.000000 27 H 3.454384 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.228329 1.252612 0.157565 2 7 0 2.207103 0.138487 0.095327 3 6 0 2.098766 -0.505547 1.458373 4 6 0 2.688378 -0.899517 -0.896898 5 6 0 0.863741 0.751196 -0.334287 6 6 0 -0.382600 -0.119007 -0.113962 7 8 0 -0.301446 -1.377922 -0.762381 8 6 0 -1.643727 0.655522 -0.521069 9 6 0 -2.869600 0.110141 0.214829 10 8 0 -4.001777 0.550578 -0.359014 11 8 0 -2.822772 -0.572917 1.209254 12 1 0 3.243059 1.768646 -0.803435 13 1 0 2.950157 1.944485 0.953426 14 1 0 4.207392 0.818227 0.363814 15 1 0 1.696272 0.222638 2.164028 16 1 0 3.097935 -0.813233 1.769204 17 1 0 1.445041 -1.373905 1.387814 18 1 0 3.640901 -1.293526 -0.540837 19 1 0 2.826868 -0.412666 -1.864398 20 1 0 1.931062 -1.677337 -0.963053 21 1 0 0.761553 1.670790 0.247096 22 1 0 0.987959 1.023244 -1.387724 23 1 0 -0.482107 -0.363532 0.946119 24 1 0 -0.512388 -1.275683 -1.706189 25 1 0 -1.571581 1.726270 -0.290357 26 1 0 -1.812686 0.593167 -1.603488 27 1 0 -4.750925 0.202699 0.170506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4188092 0.4740546 0.4704574 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.1515333373 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) 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) 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) = -556.566121485 A.U. after 14 cycles Convg = 0.6549D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003319209 RMS 0.000705245 Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 5.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00214 0.00233 0.00244 0.00257 0.00345 Eigenvalues --- 0.00488 0.00971 0.01355 0.02333 0.03543 Eigenvalues --- 0.04012 0.04104 0.04388 0.04620 0.04712 Eigenvalues --- 0.04787 0.05017 0.05299 0.05564 0.05821 Eigenvalues --- 0.05825 0.05857 0.05932 0.05963 0.06063 Eigenvalues --- 0.07413 0.09015 0.09494 0.12504 0.12768 Eigenvalues --- 0.14577 0.14980 0.15545 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16016 0.16081 0.16759 0.17794 0.21182 Eigenvalues --- 0.22440 0.24806 0.25617 0.27250 0.28288 Eigenvalues --- 0.28762 0.31108 0.31395 0.31955 0.33830 Eigenvalues --- 0.34170 0.34190 0.34234 0.34373 0.34380 Eigenvalues --- 0.34385 0.34390 0.34409 0.34420 0.34424 Eigenvalues --- 0.34584 0.34698 0.34843 0.35185 0.36691 Eigenvalues --- 0.41734 0.51357 0.66689 0.83692 1.00065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.84204 0.00003 0.32861 -0.15116 -0.02027 DIIS coeff's: 0.00075 Cosine: 0.818 > 0.620 Length: 0.883 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04223452 RMS(Int)= 0.00089373 Iteration 2 RMS(Cart)= 0.00130519 RMS(Int)= 0.00006952 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00006952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85846 -0.00161 -0.00158 -0.00248 -0.00406 2.85440 R2 2.06147 0.00018 0.00010 0.00028 0.00038 2.06186 R3 2.06098 0.00019 0.00018 0.00026 0.00044 2.06142 R4 2.06127 0.00012 -0.00003 0.00030 0.00026 2.06153 R5 2.85618 -0.00056 -0.00161 0.00041 -0.00120 2.85498 R6 2.86191 -0.00031 -0.00188 0.00218 0.00029 2.86221 R7 2.90588 -0.00167 -0.00464 0.00236 -0.00228 2.90360 R8 2.06162 0.00022 0.00013 0.00036 0.00049 2.06211 R9 2.06112 0.00011 0.00003 0.00022 0.00025 2.06138 R10 2.05831 -0.00018 -0.00014 -0.00011 -0.00026 2.05805 R11 2.06086 0.00022 0.00020 0.00038 0.00058 2.06144 R12 2.06340 -0.00021 -0.00028 -0.00023 -0.00051 2.06289 R13 2.05530 0.00040 0.00013 0.00037 0.00050 2.05579 R14 2.90254 0.00014 0.00010 0.00098 0.00108 2.90362 R15 2.06500 0.00056 0.00053 0.00066 0.00119 2.06618 R16 2.06937 -0.00025 0.00026 -0.00092 -0.00066 2.06871 R17 2.68041 0.00139 0.00056 0.00223 0.00279 2.68321 R18 2.90064 -0.00036 -0.00185 0.00187 0.00002 2.90066 R19 2.06445 0.00016 -0.00030 0.00103 0.00073 2.06518 R20 1.83773 -0.00051 -0.00033 -0.00036 -0.00070 1.83703 R21 2.89181 -0.00180 -0.00231 0.00012 -0.00218 2.88962 R22 2.07434 0.00003 0.00059 -0.00071 -0.00013 2.07422 R23 2.07360 -0.00005 0.00031 -0.00031 -0.00000 2.07359 R24 2.53893 -0.00044 -0.00323 0.00436 0.00113 2.54006 R25 2.28152 0.00171 0.00087 0.00026 0.00112 2.28265 R26 1.85408 -0.00332 -0.00100 -0.00196 -0.00296 1.85112 A1 1.89788 0.00037 -0.00034 0.00211 0.00170 1.89958 A2 1.90189 0.00027 -0.00015 0.00138 0.00117 1.90306 A3 1.89700 0.00016 -0.00058 0.00110 0.00046 1.89746 A4 1.92431 -0.00031 0.00019 -0.00130 -0.00118 1.92313 A5 1.92073 -0.00027 0.00056 -0.00185 -0.00136 1.91937 A6 1.92153 -0.00020 0.00066 -0.00132 -0.00072 1.92081 A7 1.90195 -0.00053 -0.00041 0.00053 0.00011 1.90207 A8 1.89361 0.00068 0.00054 0.00142 0.00193 1.89554 A9 1.88369 -0.00001 -0.00076 -0.00221 -0.00298 1.88071 A10 1.89819 0.00029 0.00073 0.00249 0.00321 1.90140 A11 1.93812 0.00079 0.00071 0.00255 0.00327 1.94139 A12 1.94730 -0.00121 -0.00080 -0.00473 -0.00553 1.94177 A13 1.90218 0.00028 -0.00041 0.00195 0.00147 1.90365 A14 1.88762 0.00020 -0.00094 0.00175 0.00074 1.88836 A15 1.90108 0.00059 0.00149 0.00053 0.00197 1.90305 A16 1.91977 -0.00027 0.00067 -0.00226 -0.00169 1.91808 A17 1.93115 -0.00032 0.00029 -0.00075 -0.00050 1.93065 A18 1.92131 -0.00045 -0.00075 -0.00109 -0.00190 1.91941 A19 1.88734 0.00047 -0.00122 0.00275 0.00145 1.88879 A20 1.89149 0.00029 -0.00056 0.00291 0.00222 1.89372 A21 1.88467 0.00086 0.00212 0.00197 0.00401 1.88868 A22 1.91729 -0.00027 0.00112 -0.00245 -0.00147 1.91583 A23 1.94943 -0.00077 0.00079 -0.00537 -0.00462 1.94481 A24 1.93188 -0.00051 -0.00169 0.00058 -0.00124 1.93064 A25 2.02980 -0.00302 -0.00239 -0.00547 -0.00783 2.02198 A26 1.84249 0.00104 0.00142 0.00054 0.00203 1.84453 A27 1.84279 0.00080 -0.00099 0.00072 -0.00020 1.84259 A28 1.90136 0.00110 0.00504 -0.00149 0.00341 1.90478 A29 1.95065 0.00065 -0.00186 0.00351 0.00143 1.95208 A30 1.88952 -0.00048 -0.00072 0.00259 0.00158 1.89110 A31 1.97235 -0.00190 0.00000 -0.00577 -0.00574 1.96660 A32 1.92065 0.00113 -0.00087 0.00355 0.00266 1.92332 A33 1.91762 0.00005 0.00177 -0.00669 -0.00493 1.91270 A34 1.95370 0.00118 0.00174 0.00631 0.00810 1.96180 A35 1.82363 0.00042 -0.00317 0.00796 0.00478 1.82841 A36 1.87075 -0.00091 0.00042 -0.00568 -0.00522 1.86552 A37 1.91553 -0.00047 -0.00103 -0.00056 -0.00159 1.91393 A38 1.92921 0.00043 -0.00248 0.00710 0.00463 1.93384 A39 1.96326 -0.00017 0.00041 -0.00453 -0.00416 1.95909 A40 1.93849 -0.00025 -0.00090 0.00172 0.00076 1.93925 A41 1.87467 -0.00044 0.00126 -0.00774 -0.00642 1.86825 A42 1.90792 0.00022 0.00212 0.00215 0.00429 1.91220 A43 1.84718 0.00020 -0.00013 0.00084 0.00068 1.84786 A44 1.93139 0.00014 0.00019 -0.00062 -0.00072 1.93067 A45 2.17323 -0.00019 0.00028 0.00080 0.00079 2.17402 A46 2.17723 0.00012 -0.00029 0.00180 0.00122 2.17845 A47 1.87201 0.00095 -0.00385 0.00926 0.00541 1.87743 D1 -3.05967 -0.00017 -0.01048 -0.02362 -0.03410 -3.09377 D2 1.15937 -0.00061 -0.01139 -0.02771 -0.03912 1.12025 D3 -0.95326 0.00046 -0.01030 -0.02155 -0.03185 -0.98511 D4 -0.96157 -0.00016 -0.01069 -0.02313 -0.03382 -0.99539 D5 -3.02572 -0.00060 -0.01161 -0.02722 -0.03884 -3.06456 D6 1.14484 0.00048 -0.01051 -0.02106 -0.03157 1.11327 D7 1.13263 -0.00015 -0.01047 -0.02326 -0.03372 1.09891 D8 -0.93152 -0.00058 -0.01138 -0.02735 -0.03874 -0.97026 D9 -3.04415 0.00049 -0.01029 -0.02119 -0.03147 -3.07562 D10 1.13813 -0.00016 0.00260 0.01889 0.02151 1.15964 D11 -0.94861 -0.00010 0.00280 0.01948 0.02227 -0.92634 D12 -3.03657 -0.00002 0.00354 0.01946 0.02300 -3.01357 D13 -3.08378 0.00053 0.00341 0.02232 0.02574 -3.05805 D14 1.11266 0.00058 0.00360 0.02291 0.02650 1.13916 D15 -0.97530 0.00067 0.00434 0.02289 0.02722 -0.94807 D16 -0.93453 -0.00029 0.00337 0.01974 0.02313 -0.91140 D17 -3.02127 -0.00023 0.00357 0.02033 0.02389 -2.99738 D18 1.17396 -0.00015 0.00431 0.02032 0.02461 1.19857 D19 1.06614 0.00024 0.01119 0.00724 0.01847 1.08460 D20 -1.01143 0.00013 0.01115 0.00699 0.01816 -0.99328 D21 -3.10492 0.00008 0.01257 0.00353 0.01608 -3.08884 D22 -1.00040 0.00032 0.01098 0.00440 0.01541 -0.98499 D23 -3.07797 0.00021 0.01094 0.00415 0.01510 -3.06287 D24 1.11173 0.00016 0.01236 0.00069 0.01302 1.12475 D25 3.13905 -0.00007 0.01012 0.00259 0.01273 -3.13141 D26 1.06148 -0.00018 0.01008 0.00234 0.01242 1.07390 D27 -1.03200 -0.00023 0.01150 -0.00113 0.01034 -1.02166 D28 -2.87505 -0.00026 -0.02905 0.04738 0.01837 -2.85668 D29 -0.76497 0.00005 -0.02313 0.04248 0.01937 -0.74560 D30 1.23421 0.00031 -0.02396 0.04594 0.02194 1.25615 D31 -0.79143 -0.00045 -0.02960 0.04814 0.01857 -0.77286 D32 1.31865 -0.00014 -0.02369 0.04325 0.01957 1.33823 D33 -2.96535 0.00012 -0.02452 0.04670 0.02214 -2.94321 D34 1.32932 -0.00037 -0.02873 0.04983 0.02112 1.35044 D35 -2.84379 -0.00007 -0.02281 0.04493 0.02212 -2.82167 D36 -0.84461 0.00019 -0.02364 0.04839 0.02469 -0.81992 D37 -0.99534 0.00111 0.01852 0.03438 0.05289 -0.94245 D38 3.08969 0.00009 0.01682 0.02758 0.04442 3.13411 D39 1.03378 0.00050 0.01571 0.03641 0.05217 1.08594 D40 -3.07374 0.00094 0.01437 0.03846 0.05291 -3.02083 D41 1.01130 -0.00008 0.01266 0.03166 0.04444 1.05573 D42 -1.04462 0.00033 0.01156 0.04050 0.05218 -0.99244 D43 1.12229 0.00041 0.01392 0.03403 0.04780 1.17009 D44 -1.07587 -0.00061 0.01222 0.02723 0.03933 -1.03653 D45 -3.13178 -0.00020 0.01111 0.03607 0.04708 -3.08470 D46 -1.39108 -0.00112 0.02631 -0.07924 -0.05301 -1.44409 D47 0.78925 -0.00016 0.02640 -0.07397 -0.04750 0.74175 D48 2.80793 -0.00043 0.02607 -0.07309 -0.04699 2.76094 D49 -2.71446 -0.00013 0.00306 0.00825 0.01129 -2.70317 D50 -0.61905 -0.00050 0.00330 0.00028 0.00352 -0.61553 D51 1.44778 -0.00053 0.00263 -0.00049 0.00215 1.44992 D52 1.36005 0.00061 0.00231 0.00833 0.01065 1.37070 D53 -2.82772 0.00023 0.00255 0.00036 0.00288 -2.82484 D54 -0.76090 0.00020 0.00187 -0.00040 0.00150 -0.75939 D55 -0.62975 0.00003 0.00492 -0.00117 0.00377 -0.62598 D56 1.46566 -0.00035 0.00516 -0.00914 -0.00400 1.46166 D57 -2.75070 -0.00038 0.00449 -0.00991 -0.00538 -2.75608 D58 -2.88383 0.00096 -0.00908 0.06086 0.05178 -2.83205 D59 0.31101 -0.00034 -0.01409 0.02126 0.00717 0.31818 D60 1.25158 0.00119 -0.00883 0.06710 0.05824 1.30982 D61 -1.83677 -0.00011 -0.01384 0.02750 0.01363 -1.82313 D62 -0.74491 0.00107 -0.01044 0.06911 0.05870 -0.68622 D63 2.44993 -0.00022 -0.01546 0.02951 0.01409 2.46401 D64 -3.10278 -0.00051 -0.00462 -0.01367 -0.01831 -3.12108 D65 -0.01458 0.00079 0.00041 0.02600 0.02642 0.01184 Item Value Threshold Converged? Maximum Force 0.003319 0.002500 NO RMS Force 0.000705 0.001667 YES Maximum Displacement 0.139949 0.010000 NO RMS Displacement 0.042263 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.510484 0.000000 3 C 2.459365 1.510790 0.000000 4 C 2.456732 1.514614 2.462140 0.000000 5 C 2.461322 1.536520 2.514924 2.518395 0.000000 6 C 3.861740 2.603967 2.947813 3.262593 1.536527 7 O 4.465554 3.013783 3.302782 3.002786 2.461572 8 C 4.957106 3.931834 4.395846 4.596039 2.519055 9 C 6.201718 5.080681 5.168809 5.754694 3.828813 10 O 7.290693 6.237242 6.463981 6.833243 4.873323 11 O 6.400182 5.210488 4.943218 5.935266 4.211799 12 H 1.091088 2.129870 3.405391 2.709218 2.640551 13 H 1.090858 2.132245 2.657007 3.405294 2.706176 14 H 1.090916 2.128186 2.701505 2.635389 3.413371 15 H 2.736677 2.133212 1.091223 3.409616 2.679542 16 H 2.612230 2.121695 1.090833 2.715508 3.443921 17 H 3.402044 2.131179 1.089075 2.636366 2.811962 18 H 2.683513 2.125376 2.642458 1.090869 3.451508 19 H 2.644307 2.129576 3.404757 1.091634 2.748806 20 H 3.395773 2.123097 2.708329 1.087879 2.718429 21 H 2.491814 2.112973 2.840550 3.404661 1.093377 22 H 2.737053 2.112442 3.414637 2.595254 1.094715 23 H 4.110722 2.874858 2.645374 3.742563 2.163612 24 H 4.887146 3.537058 4.111073 3.296719 2.827124 25 H 4.852491 4.122645 4.668919 5.018349 2.622004 26 H 5.382076 4.374043 5.074040 4.746951 2.970914 27 H 8.058120 6.962704 7.024233 7.574470 5.669803 6 7 8 9 10 6 C 0.000000 7 O 1.419893 0.000000 8 C 1.534962 2.456314 0.000000 9 C 2.522177 3.143329 1.529122 0.000000 10 O 3.683816 4.181981 2.364855 1.344140 0.000000 11 O 2.819893 3.327124 2.427548 1.207924 2.262695 12 H 4.155051 4.738464 5.038407 6.428959 7.382994 13 H 4.036262 4.910265 4.987534 6.130375 7.219698 14 H 4.697656 5.103086 5.919754 7.109316 8.248239 15 H 3.064543 3.791152 4.306853 4.955896 6.252421 16 H 4.008222 4.205514 5.472859 6.248757 7.548714 17 H 2.683443 2.681826 4.180049 4.746522 6.056778 18 H 4.204891 3.897657 5.611230 6.697718 7.830148 19 H 3.682754 3.474015 4.774924 6.091797 7.031129 20 H 2.914649 2.224830 4.256258 5.251121 6.313788 21 H 2.158197 3.381648 2.748897 3.964948 4.969102 22 H 2.193436 2.813729 2.781536 4.264956 5.098634 23 H 1.092847 2.000273 2.127195 2.540124 3.862652 24 H 1.972278 0.972114 2.524733 3.330738 4.113139 25 H 2.199246 3.390926 1.097628 2.127638 2.721107 26 H 2.184824 2.632376 1.097298 2.160057 2.501061 27 H 4.388230 4.807202 3.215268 1.887101 0.979573 11 12 13 14 15 11 O 0.000000 12 H 6.816014 0.000000 13 H 6.274125 1.789392 0.000000 14 H 7.207747 1.787086 1.787799 0.000000 15 H 4.661365 3.704515 2.478129 3.137642 0.000000 16 H 5.973096 3.633065 2.887822 2.391902 1.786319 17 H 4.400368 4.231397 3.684785 3.651704 1.792716 18 H 6.757002 3.087475 3.653703 2.397125 3.665029 19 H 6.466536 2.434585 3.665226 2.913627 4.234489 20 H 5.381295 3.675073 4.226016 3.647295 3.670758 21 H 4.332580 2.703064 2.285114 3.537460 2.590330 22 H 4.875613 2.468005 3.179475 3.684471 3.707255 23 H 2.366573 4.638786 4.099418 4.859033 2.520608 24 H 3.782339 4.954541 5.414458 5.561448 4.629726 25 H 3.007286 4.859759 4.699290 5.893865 4.390829 26 H 3.213529 5.274143 5.569773 6.336249 5.151271 27 H 2.330227 8.227739 7.943490 8.986549 6.762587 16 17 18 19 20 16 H 0.000000 17 H 1.785391 0.000000 18 H 2.436064 2.897917 0.000000 19 H 3.674085 3.660467 1.785272 0.000000 20 H 3.128178 2.425473 1.800175 1.792063 0.000000 21 H 3.736782 3.355440 4.206874 3.606650 3.744688 22 H 4.216663 3.698503 3.611865 2.372189 2.860354 23 H 3.716851 2.281318 4.510680 4.381814 3.402346 24 H 4.977946 3.579523 4.265847 3.484384 2.519598 25 H 5.727755 4.686765 6.015566 5.109789 4.896078 26 H 6.107758 4.829570 5.818864 4.722121 4.350802 27 H 8.095411 6.540975 8.531117 7.853829 6.997788 21 22 23 24 25 21 H 0.000000 22 H 1.774144 0.000000 23 H 2.465361 3.085277 0.000000 24 H 3.784059 2.809325 2.802386 0.000000 25 H 2.426434 2.841629 2.652913 3.480402 0.000000 26 H 3.384976 2.833583 3.029360 2.274389 1.751498 27 H 5.740620 5.987876 4.379840 4.816450 3.573295 26 27 26 H 0.000000 27 H 3.439144 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.226833 1.218143 0.313944 2 7 0 2.205518 0.125621 0.102110 3 6 0 2.105336 -0.704114 1.360678 4 6 0 2.673392 -0.759537 -1.034395 5 6 0 0.863784 0.796496 -0.230410 6 6 0 -0.381186 -0.094635 -0.100604 7 8 0 -0.275453 -1.295549 -0.850751 8 6 0 -1.643922 0.704674 -0.450906 9 6 0 -2.873466 0.104196 0.231633 10 8 0 -4.001076 0.538785 -0.356873 11 8 0 -2.834094 -0.648823 1.175293 12 1 0 3.262022 1.845314 -0.578184 13 1 0 2.936857 1.813031 1.181119 14 1 0 4.201181 0.758167 0.484721 15 1 0 1.687637 -0.090102 2.160230 16 1 0 3.109048 -1.034200 1.631829 17 1 0 1.469424 -1.566924 1.167653 18 1 0 3.619922 -1.216913 -0.743046 19 1 0 2.820717 -0.137902 -1.919567 20 1 0 1.908392 -1.511115 -1.217114 21 1 0 0.775207 1.638938 0.460906 22 1 0 0.976882 1.193173 -1.244440 23 1 0 -0.490529 -0.422640 0.936107 24 1 0 -0.517798 -1.125232 -1.776638 25 1 0 -1.575946 1.751570 -0.128143 26 1 0 -1.804159 0.734935 -1.536020 27 1 0 -4.757124 0.143917 0.124826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4357202 0.4739449 0.4712000 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.6382193472 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) 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) 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) = -556.566484141 A.U. after 12 cycles Convg = 0.7911D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001997791 RMS 0.000366041 Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.06D-01 RLast= 2.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00237 0.00244 0.00289 0.00345 Eigenvalues --- 0.00493 0.00721 0.01361 0.03197 0.03701 Eigenvalues --- 0.03990 0.04117 0.04365 0.04627 0.04715 Eigenvalues --- 0.04803 0.05110 0.05301 0.05603 0.05803 Eigenvalues --- 0.05809 0.05847 0.05922 0.05976 0.06050 Eigenvalues --- 0.07394 0.08975 0.09479 0.12441 0.13000 Eigenvalues --- 0.14604 0.15033 0.15338 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16016 Eigenvalues --- 0.16039 0.16146 0.16712 0.18338 0.21083 Eigenvalues --- 0.22732 0.24607 0.25574 0.27194 0.28390 Eigenvalues --- 0.29458 0.31373 0.31512 0.32256 0.33276 Eigenvalues --- 0.34138 0.34181 0.34237 0.34362 0.34377 Eigenvalues --- 0.34385 0.34392 0.34407 0.34415 0.34451 Eigenvalues --- 0.34592 0.34690 0.34712 0.35054 0.36903 Eigenvalues --- 0.41560 0.51328 0.65881 0.83729 1.00120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.00071 0.15345 -0.09156 -0.05409 -0.17316 DIIS coeff's: 0.15701 0.00764 Cosine: 0.877 > 0.500 Length: 1.181 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02487611 RMS(Int)= 0.00069697 Iteration 2 RMS(Cart)= 0.00072231 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85440 -0.00059 0.00150 -0.00590 -0.00440 2.85000 R2 2.06186 0.00004 -0.00007 0.00041 0.00034 2.06220 R3 2.06142 0.00011 -0.00017 0.00071 0.00054 2.06197 R4 2.06153 0.00009 0.00003 0.00037 0.00040 2.06194 R5 2.85498 -0.00042 0.00148 -0.00331 -0.00183 2.85315 R6 2.86221 -0.00082 0.00144 -0.00348 -0.00204 2.86016 R7 2.90360 -0.00027 0.00339 -0.00530 -0.00191 2.90170 R8 2.06211 0.00002 -0.00012 0.00045 0.00033 2.06244 R9 2.06138 0.00009 -0.00002 0.00044 0.00042 2.06179 R10 2.05805 0.00011 0.00005 0.00005 0.00009 2.05815 R11 2.06144 0.00017 -0.00023 0.00103 0.00080 2.06224 R12 2.06289 -0.00005 0.00019 -0.00079 -0.00060 2.06228 R13 2.05579 -0.00023 0.00016 -0.00035 -0.00018 2.05561 R14 2.90362 0.00067 -0.00086 0.00294 0.00208 2.90569 R15 2.06618 0.00001 -0.00041 0.00119 0.00078 2.06696 R16 2.06871 -0.00007 -0.00026 -0.00051 -0.00076 2.06795 R17 2.68321 0.00053 -0.00060 0.00357 0.00297 2.68618 R18 2.90066 -0.00094 0.00155 -0.00475 -0.00320 2.89746 R19 2.06518 0.00009 0.00015 0.00071 0.00086 2.06604 R20 1.83703 -0.00018 0.00026 -0.00117 -0.00091 1.83612 R21 2.88962 -0.00132 0.00179 -0.00515 -0.00336 2.88626 R22 2.07422 0.00034 -0.00053 0.00136 0.00082 2.07504 R23 2.07359 -0.00017 -0.00028 -0.00013 -0.00042 2.07317 R24 2.54006 -0.00116 0.00210 -0.00091 0.00119 2.54125 R25 2.28265 0.00051 -0.00110 0.00165 0.00054 2.28319 R26 1.85112 -0.00200 0.00020 -0.00401 -0.00380 1.84732 A1 1.89958 0.00019 0.00019 0.00139 0.00163 1.90121 A2 1.90306 0.00028 0.00010 0.00180 0.00194 1.90500 A3 1.89746 0.00015 0.00051 0.00000 0.00055 1.89801 A4 1.92313 -0.00023 -0.00014 -0.00147 -0.00157 1.92157 A5 1.91937 -0.00017 -0.00040 -0.00106 -0.00141 1.91796 A6 1.92081 -0.00021 -0.00050 -0.00060 -0.00105 1.91976 A7 1.90207 -0.00006 0.00089 -0.00028 0.00060 1.90267 A8 1.89554 -0.00015 0.00078 -0.00116 -0.00039 1.89515 A9 1.88071 0.00014 0.00161 -0.00158 0.00001 1.88073 A10 1.90140 0.00005 -0.00075 0.00255 0.00180 1.90319 A11 1.94139 0.00012 0.00009 0.00487 0.00494 1.94634 A12 1.94177 -0.00010 -0.00248 -0.00452 -0.00700 1.93477 A13 1.90365 0.00018 0.00035 0.00111 0.00150 1.90515 A14 1.88836 -0.00001 0.00055 -0.00104 -0.00044 1.88791 A15 1.90305 0.00010 -0.00113 0.00217 0.00108 1.90413 A16 1.91808 -0.00011 -0.00055 -0.00118 -0.00167 1.91641 A17 1.93065 -0.00014 -0.00013 -0.00032 -0.00043 1.93022 A18 1.91941 -0.00001 0.00066 -0.00071 0.00000 1.91941 A19 1.88879 0.00018 0.00140 -0.00069 0.00076 1.88955 A20 1.89372 -0.00012 0.00042 0.00092 0.00141 1.89512 A21 1.88868 -0.00018 -0.00211 0.00217 0.00010 1.88878 A22 1.91583 0.00004 -0.00058 0.00086 0.00037 1.91619 A23 1.94481 -0.00026 -0.00050 -0.00534 -0.00581 1.93900 A24 1.93064 0.00033 0.00105 0.00219 0.00329 1.93393 A25 2.02198 -0.00036 -0.00104 -0.00863 -0.00970 2.01227 A26 1.84453 0.00020 0.00159 0.00068 0.00226 1.84679 A27 1.84259 0.00023 -0.00095 0.00211 0.00112 1.84370 A28 1.90478 -0.00009 -0.00113 0.00268 0.00165 1.90642 A29 1.95208 0.00016 0.00009 0.00373 0.00386 1.95594 A30 1.89110 -0.00014 0.00148 -0.00044 0.00120 1.89230 A31 1.96660 0.00014 -0.00214 -0.00184 -0.00405 1.96255 A32 1.92332 0.00026 0.00155 0.00075 0.00232 1.92563 A33 1.91270 -0.00015 -0.00108 -0.00405 -0.00510 1.90759 A34 1.96180 -0.00027 -0.00032 0.00742 0.00706 1.96886 A35 1.82841 0.00010 0.00195 0.00232 0.00426 1.83267 A36 1.86552 -0.00011 0.00017 -0.00510 -0.00494 1.86058 A37 1.91393 -0.00031 0.00085 -0.00292 -0.00207 1.91186 A38 1.93384 -0.00053 0.00181 -0.00072 0.00107 1.93491 A39 1.95909 -0.00053 -0.00013 -0.00834 -0.00844 1.95065 A40 1.93925 0.00045 0.00085 0.00330 0.00412 1.94337 A41 1.86825 0.00067 -0.00115 0.00012 -0.00104 1.86721 A42 1.91220 -0.00001 -0.00174 0.00527 0.00348 1.91568 A43 1.84786 -0.00001 0.00018 0.00056 0.00076 1.84861 A44 1.93067 0.00051 0.00021 -0.00078 -0.00059 1.93008 A45 2.17402 -0.00047 0.00032 -0.00094 -0.00065 2.17338 A46 2.17845 -0.00005 -0.00070 0.00157 0.00084 2.17930 A47 1.87743 0.00009 0.00267 -0.00036 0.00231 1.87974 D1 -3.09377 -0.00002 0.00888 -0.00424 0.00464 -3.08913 D2 1.12025 0.00004 0.00883 -0.00647 0.00235 1.12260 D3 -0.98511 0.00017 0.01043 0.00053 0.01096 -0.97415 D4 -0.99539 -0.00002 0.00899 -0.00412 0.00487 -0.99052 D5 -3.06456 0.00005 0.00894 -0.00635 0.00258 -3.06197 D6 1.11327 0.00017 0.01053 0.00066 0.01119 1.12446 D7 1.09891 -0.00001 0.00884 -0.00378 0.00506 1.10398 D8 -0.97026 0.00005 0.00880 -0.00601 0.00278 -0.96748 D9 -3.07562 0.00018 0.01039 0.00099 0.01139 -3.06423 D10 1.15964 0.00005 -0.00151 -0.01175 -0.01327 1.14637 D11 -0.92634 0.00008 -0.00150 -0.01036 -0.01186 -0.93820 D12 -3.01357 0.00005 -0.00208 -0.01015 -0.01222 -3.02579 D13 -3.05805 -0.00014 -0.00049 -0.01185 -0.01235 -3.07040 D14 1.13916 -0.00011 -0.00048 -0.01046 -0.01094 1.12822 D15 -0.94807 -0.00014 -0.00106 -0.01025 -0.01130 -0.95937 D16 -0.91140 -0.00016 -0.00408 -0.01258 -0.01667 -0.92807 D17 -2.99738 -0.00012 -0.00407 -0.01119 -0.01526 -3.01264 D18 1.19857 -0.00016 -0.00465 -0.01097 -0.01562 1.18295 D19 1.08460 0.00001 0.00105 -0.00412 -0.00309 1.08151 D20 -0.99328 -0.00007 0.00051 -0.00527 -0.00475 -0.99803 D21 -3.08884 -0.00030 0.00010 -0.00968 -0.00958 -3.09842 D22 -0.98499 0.00015 -0.00004 -0.00457 -0.00462 -0.98961 D23 -3.06287 0.00006 -0.00058 -0.00572 -0.00628 -3.06916 D24 1.12475 -0.00016 -0.00099 -0.01013 -0.01111 1.11364 D25 -3.13141 0.00003 0.00204 -0.00947 -0.00745 -3.13885 D26 1.07390 -0.00006 0.00150 -0.01062 -0.00911 1.06479 D27 -1.02166 -0.00028 0.00109 -0.01503 -0.01393 -1.03560 D28 -2.85668 0.00004 -0.00231 0.00986 0.00758 -2.84910 D29 -0.74560 -0.00015 -0.00308 0.00843 0.00534 -0.74025 D30 1.25615 -0.00011 -0.00096 0.00915 0.00818 1.26434 D31 -0.77286 0.00012 -0.00018 0.01139 0.01124 -0.76162 D32 1.33823 -0.00006 -0.00095 0.00996 0.00900 1.34723 D33 -2.94321 -0.00003 0.00117 0.01068 0.01184 -2.93137 D34 1.35044 0.00020 -0.00283 0.01489 0.01208 1.36252 D35 -2.82167 0.00001 -0.00360 0.01346 0.00985 -2.81182 D36 -0.81992 0.00005 -0.00148 0.01418 0.01269 -0.80723 D37 -0.94245 -0.00021 0.01501 -0.00051 0.01451 -0.92794 D38 3.13411 -0.00016 0.01596 -0.00955 0.00641 3.14053 D39 1.08594 -0.00009 0.01544 -0.00134 0.01411 1.10005 D40 -3.02083 -0.00017 0.01449 0.00236 0.01680 -3.00403 D41 1.05573 -0.00012 0.01544 -0.00668 0.00870 1.06444 D42 -0.99244 -0.00005 0.01491 0.00153 0.01640 -0.97604 D43 1.17009 -0.00004 0.01292 -0.00122 0.01174 1.18183 D44 -1.03653 0.00001 0.01387 -0.01025 0.00365 -1.03288 D45 -3.08470 0.00008 0.01334 -0.00205 0.01134 -3.07336 D46 -1.44409 -0.00071 -0.02150 -0.07185 -0.09330 -1.53739 D47 0.74175 -0.00047 -0.02131 -0.06635 -0.08775 0.65400 D48 2.76094 -0.00067 -0.02026 -0.06742 -0.08763 2.67331 D49 -2.70317 -0.00008 -0.00117 -0.01330 -0.01443 -2.71760 D50 -0.61553 0.00005 -0.00147 -0.01922 -0.02064 -0.63617 D51 1.44992 -0.00001 -0.00071 -0.02179 -0.02249 1.42743 D52 1.37070 -0.00026 0.00084 -0.01713 -0.01632 1.35438 D53 -2.82484 -0.00013 0.00054 -0.02305 -0.02253 -2.84737 D54 -0.75939 -0.00019 0.00129 -0.02562 -0.02438 -0.78377 D55 -0.62598 -0.00018 -0.00142 -0.02076 -0.02218 -0.64816 D56 1.46166 -0.00005 -0.00172 -0.02668 -0.02839 1.43327 D57 -2.75608 -0.00011 -0.00097 -0.02925 -0.03024 -2.78632 D58 -2.83205 -0.00041 0.00817 0.02901 0.03716 -2.79489 D59 0.31818 0.00057 0.01248 0.04643 0.05889 0.37707 D60 1.30982 0.00013 0.00791 0.03963 0.04756 1.35738 D61 -1.82313 0.00111 0.01222 0.05705 0.06929 -1.75384 D62 -0.68622 -0.00021 0.00920 0.03628 0.04549 -0.64073 D63 2.46401 0.00077 0.01351 0.05371 0.06722 2.53124 D64 -3.12108 0.00071 0.00393 0.01604 0.01997 -3.10111 D65 0.01184 -0.00028 -0.00040 -0.00146 -0.00186 0.00998 Item Value Threshold Converged? Maximum Force 0.001998 0.002500 YES RMS Force 0.000366 0.001667 YES Maximum Displacement 0.131781 0.010000 NO RMS Displacement 0.025013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.508154 0.000000 3 C 2.457208 1.509822 0.000000 4 C 2.453621 1.513532 2.462049 0.000000 5 C 2.458640 1.535512 2.517535 2.510629 0.000000 6 C 3.854234 2.596098 2.936184 3.252693 1.537627 7 O 4.446871 2.992444 3.265133 2.980515 2.460469 8 C 4.957248 3.926818 4.388609 4.581277 2.520602 9 C 6.202140 5.075535 5.162093 5.738329 3.832298 10 O 7.296011 6.228832 6.455883 6.800836 4.875540 11 O 6.394981 5.210671 4.940468 5.940258 4.217080 12 H 1.091269 2.129158 3.404092 2.708721 2.634204 13 H 1.091146 2.131834 2.654586 3.403510 2.710902 14 H 1.091129 2.126713 2.702546 2.631525 3.410958 15 H 2.729801 2.133589 1.091396 3.410363 2.692324 16 H 2.615744 2.120686 1.091053 2.710193 3.446168 17 H 3.400823 2.131153 1.089124 2.643008 2.808840 18 H 2.680039 2.125304 2.645903 1.091292 3.446352 19 H 2.644891 2.129428 3.404835 1.091314 2.736474 20 H 3.392826 2.122151 2.703285 1.087781 2.715785 21 H 2.489757 2.114124 2.850327 3.398930 1.093788 22 H 2.739767 2.112136 3.415138 2.581292 1.094310 23 H 4.095816 2.867184 2.636479 3.742804 2.161179 24 H 4.932281 3.571771 4.111061 3.337335 2.866466 25 H 4.856427 4.119415 4.662202 5.007496 2.622449 26 H 5.374980 4.363464 5.063016 4.725678 2.964344 27 H 8.062225 6.956443 7.018885 7.548616 5.672731 6 7 8 9 10 6 C 0.000000 7 O 1.421465 0.000000 8 C 1.533268 2.461939 0.000000 9 C 2.520246 3.139768 1.527345 0.000000 10 O 3.676067 4.161554 2.363371 1.344771 0.000000 11 O 2.828260 3.348703 2.425769 1.208212 2.264009 12 H 4.149521 4.730615 5.038477 6.428717 7.386695 13 H 4.033510 4.895266 4.997420 6.141524 7.244782 14 H 4.689481 5.078049 5.918061 7.108202 8.248992 15 H 3.066913 3.769910 4.317769 4.970496 6.274627 16 H 3.994689 4.159190 5.464714 6.240145 7.537781 17 H 2.662011 2.632693 4.157491 4.721726 6.023968 18 H 4.196093 3.870238 5.598543 6.683625 7.799914 19 H 3.672050 3.461414 4.757490 6.072313 6.994380 20 H 2.907914 2.202524 4.241333 5.232107 6.272435 21 H 2.160679 3.381889 2.757028 3.978759 4.992476 22 H 2.196844 2.819833 2.785532 4.267672 5.096544 23 H 1.093301 2.005132 2.122316 2.541787 3.863476 24 H 1.971953 0.971634 2.502242 3.265458 4.020661 25 H 2.192071 3.394373 1.098064 2.125624 2.741219 26 H 2.186119 2.651956 1.097077 2.160875 2.487748 27 H 4.383944 4.794404 3.212590 1.887708 0.977560 11 12 13 14 15 11 O 0.000000 12 H 6.811009 0.000000 13 H 6.268009 1.788796 0.000000 14 H 7.205243 1.786524 1.787550 0.000000 15 H 4.666658 3.698886 2.469445 3.131799 0.000000 16 H 5.969194 3.636704 2.892712 2.398255 1.785592 17 H 4.390196 4.231186 3.681060 3.656202 1.792630 18 H 6.764401 3.085912 3.650881 2.391925 3.665806 19 H 6.467969 2.437700 3.666762 2.913499 4.235130 20 H 5.391968 3.677055 4.224521 3.641690 3.671320 21 H 4.333816 2.690999 2.292358 3.538331 2.610674 22 H 4.883053 2.468927 3.192201 3.683046 3.718746 23 H 2.374235 4.624605 4.082511 4.847817 2.517578 24 H 3.743142 5.017141 5.455846 5.601444 4.636882 25 H 2.981557 4.863484 4.712428 5.897049 4.398831 26 H 3.226962 5.266805 5.572896 6.326273 5.157911 27 H 2.333451 8.229644 7.964344 8.987762 6.784834 16 17 18 19 20 16 H 0.000000 17 H 1.785613 0.000000 18 H 2.433011 2.911940 0.000000 19 H 3.672049 3.664448 1.785586 0.000000 20 H 3.113332 2.425912 1.796870 1.793760 0.000000 21 H 3.749883 3.357393 4.204804 3.594184 3.743769 22 H 4.215789 3.692807 3.599511 2.352326 2.851801 23 H 3.707920 2.269962 4.513062 4.378433 3.410235 24 H 4.974031 3.555036 4.298064 3.543093 2.549088 25 H 5.723971 4.663838 6.007247 5.097407 4.885162 26 H 6.093766 4.807194 5.798772 4.696308 4.332364 27 H 8.087431 6.513401 8.507645 7.823094 6.965175 21 22 23 24 25 21 H 0.000000 22 H 1.774919 0.000000 23 H 2.457851 3.085073 0.000000 24 H 3.816624 2.869738 2.792547 0.000000 25 H 2.431120 2.851188 2.630576 3.476219 0.000000 26 H 3.381904 2.826866 3.031398 2.270124 1.752170 27 H 5.760512 5.986557 4.384191 4.726012 3.580464 26 27 26 H 0.000000 27 H 3.431520 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.232318 1.176895 0.402870 2 7 0 2.202830 0.115171 0.107195 3 6 0 2.100691 -0.814607 1.292371 4 6 0 2.657189 -0.673878 -1.101829 5 6 0 0.868165 0.821581 -0.171103 6 6 0 -0.378142 -0.075946 -0.097213 7 8 0 -0.265244 -1.230185 -0.919131 8 6 0 -1.641554 0.741610 -0.390984 9 6 0 -2.871001 0.086914 0.235609 10 8 0 -3.994992 0.527921 -0.356477 11 8 0 -2.836445 -0.692825 1.157883 12 1 0 3.266712 1.878932 -0.431894 13 1 0 2.955183 1.698536 1.320304 14 1 0 4.204970 0.697825 0.525354 15 1 0 1.703977 -0.263493 2.146793 16 1 0 3.101361 -1.183380 1.522721 17 1 0 1.447007 -1.647381 1.036685 18 1 0 3.603848 -1.158810 -0.857708 19 1 0 2.799881 0.017012 -1.934461 20 1 0 1.890020 -1.408506 -1.336441 21 1 0 0.787402 1.612728 0.579854 22 1 0 0.980927 1.288378 -1.154413 23 1 0 -0.485449 -0.462174 0.919951 24 1 0 -0.584439 -1.024750 -1.813550 25 1 0 -1.574134 1.757320 0.020760 26 1 0 -1.796016 0.864075 -1.470206 27 1 0 -4.753608 0.112787 0.099361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4459491 0.4745621 0.4727459 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.2332005340 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) 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) 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) = -556.566746125 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002952563 RMS 0.000444846 Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 2.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00160 0.00235 0.00244 0.00277 0.00314 Eigenvalues --- 0.00419 0.00543 0.01366 0.03319 0.03797 Eigenvalues --- 0.04018 0.04177 0.04344 0.04665 0.04739 Eigenvalues --- 0.04839 0.05113 0.05324 0.05666 0.05790 Eigenvalues --- 0.05796 0.05837 0.05923 0.06027 0.06059 Eigenvalues --- 0.07393 0.08894 0.09458 0.12412 0.12966 Eigenvalues --- 0.14575 0.15065 0.15439 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16023 Eigenvalues --- 0.16125 0.16172 0.16754 0.18397 0.20960 Eigenvalues --- 0.22908 0.24515 0.26658 0.27231 0.28416 Eigenvalues --- 0.30184 0.31383 0.31563 0.32609 0.34115 Eigenvalues --- 0.34178 0.34230 0.34348 0.34375 0.34382 Eigenvalues --- 0.34392 0.34406 0.34410 0.34441 0.34483 Eigenvalues --- 0.34595 0.34707 0.34872 0.35951 0.41349 Eigenvalues --- 0.47411 0.51614 0.65327 0.85024 1.00758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.38688 -0.06774 -0.10103 -0.01160 -0.27296 DIIS coeff's: -0.18440 0.22628 0.02458 Cosine: 0.575 > 0.490 Length: 1.527 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05420363 RMS(Int)= 0.00184868 Iteration 2 RMS(Cart)= 0.00227065 RMS(Int)= 0.00007875 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00007870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85000 0.00043 -0.00009 -0.00167 -0.00176 2.84824 R2 2.06220 -0.00012 0.00005 -0.00014 -0.00008 2.06212 R3 2.06197 -0.00006 0.00000 0.00014 0.00015 2.06211 R4 2.06194 -0.00005 0.00025 -0.00015 0.00011 2.06204 R5 2.85315 -0.00007 0.00188 -0.00308 -0.00120 2.85195 R6 2.86016 0.00003 0.00222 -0.00254 -0.00032 2.85984 R7 2.90170 0.00107 0.00573 -0.00243 0.00330 2.90500 R8 2.06244 -0.00006 0.00004 -0.00003 0.00001 2.06245 R9 2.06179 -0.00001 0.00013 0.00016 0.00029 2.06208 R10 2.05815 0.00003 -0.00007 0.00020 0.00013 2.05828 R11 2.06224 0.00002 0.00004 0.00056 0.00060 2.06284 R12 2.06228 0.00003 0.00007 -0.00075 -0.00068 2.06161 R13 2.05561 -0.00037 0.00002 -0.00067 -0.00065 2.05496 R14 2.90569 0.00064 0.00058 0.00077 0.00135 2.90704 R15 2.06696 -0.00020 -0.00014 0.00012 -0.00002 2.06693 R16 2.06795 -0.00000 -0.00090 -0.00014 -0.00105 2.06690 R17 2.68618 -0.00028 0.00073 0.00093 0.00166 2.68784 R18 2.89746 -0.00056 0.00078 -0.00374 -0.00296 2.89450 R19 2.06604 0.00003 0.00071 0.00052 0.00122 2.06726 R20 1.83612 0.00007 -0.00009 -0.00067 -0.00075 1.83537 R21 2.88626 -0.00048 0.00142 -0.00265 -0.00123 2.88503 R22 2.07504 0.00005 -0.00070 0.00109 0.00039 2.07543 R23 2.07317 0.00004 -0.00088 0.00102 0.00014 2.07332 R24 2.54125 -0.00163 0.00460 -0.00185 0.00275 2.54400 R25 2.28319 -0.00013 -0.00215 0.00201 -0.00014 2.28305 R26 1.84732 -0.00016 -0.00216 0.00057 -0.00159 1.84573 A1 1.90121 -0.00008 0.00103 -0.00084 0.00030 1.90151 A2 1.90500 0.00006 0.00080 0.00057 0.00146 1.90647 A3 1.89801 0.00022 0.00074 0.00102 0.00187 1.89988 A4 1.92157 -0.00002 -0.00082 -0.00045 -0.00117 1.92040 A5 1.91796 -0.00006 -0.00129 0.00003 -0.00115 1.91681 A6 1.91976 -0.00012 -0.00102 -0.00031 -0.00124 1.91852 A7 1.90267 0.00003 0.00141 -0.00391 -0.00250 1.90016 A8 1.89515 -0.00038 0.00073 -0.00323 -0.00250 1.89265 A9 1.88073 -0.00007 0.00051 0.00053 0.00102 1.88174 A10 1.90319 -0.00012 0.00065 -0.00018 0.00048 1.90367 A11 1.94634 -0.00006 0.00290 0.00412 0.00701 1.95334 A12 1.93477 0.00059 -0.00611 0.00236 -0.00376 1.93101 A13 1.90515 -0.00014 0.00115 -0.00114 0.00011 1.90526 A14 1.88791 -0.00007 0.00049 -0.00217 -0.00155 1.88636 A15 1.90413 0.00034 -0.00121 0.00376 0.00263 1.90675 A16 1.91641 0.00006 -0.00181 0.00018 -0.00149 1.91492 A17 1.93022 -0.00005 -0.00013 0.00058 0.00051 1.93073 A18 1.91941 -0.00014 0.00092 -0.00125 -0.00023 1.91918 A19 1.88955 -0.00001 0.00226 -0.00074 0.00166 1.89121 A20 1.89512 -0.00020 0.00095 -0.00108 0.00005 1.89517 A21 1.88878 -0.00008 -0.00293 0.00170 -0.00113 1.88765 A22 1.91619 0.00005 -0.00130 0.00119 0.00010 1.91630 A23 1.93900 0.00013 -0.00331 0.00054 -0.00270 1.93630 A24 1.93393 0.00010 0.00354 -0.00164 0.00205 1.93598 A25 2.01227 0.00295 -0.00472 0.00637 0.00158 2.01385 A26 1.84679 -0.00068 0.00074 0.00303 0.00368 1.85047 A27 1.84370 -0.00081 -0.00097 -0.00010 -0.00116 1.84255 A28 1.90642 -0.00121 -0.00270 -0.00275 -0.00524 1.90119 A29 1.95594 -0.00071 0.00391 -0.00254 0.00156 1.95750 A30 1.89230 0.00039 0.00356 -0.00422 -0.00025 1.89205 A31 1.96255 0.00093 -0.00334 -0.00356 -0.00706 1.95549 A32 1.92563 -0.00004 0.00402 -0.00416 -0.00013 1.92550 A33 1.90759 -0.00013 -0.00499 0.00209 -0.00284 1.90476 A34 1.96886 -0.00111 0.00328 -0.00152 0.00165 1.97051 A35 1.83267 0.00007 0.00523 0.00422 0.00947 1.84214 A36 1.86058 0.00027 -0.00447 0.00399 -0.00051 1.86008 A37 1.91186 0.00042 0.00071 0.00224 0.00295 1.91482 A38 1.93491 -0.00054 0.00349 -0.00168 0.00172 1.93663 A39 1.95065 -0.00022 -0.00385 -0.00801 -0.01180 1.93885 A40 1.94337 0.00031 0.00357 0.00332 0.00685 1.95023 A41 1.86721 0.00037 -0.00383 0.00002 -0.00388 1.86333 A42 1.91568 0.00017 -0.00082 0.00743 0.00648 1.92216 A43 1.84861 -0.00005 0.00109 -0.00096 0.00021 1.84882 A44 1.93008 0.00092 -0.00011 0.00113 0.00103 1.93110 A45 2.17338 -0.00066 0.00075 -0.00283 -0.00207 2.17131 A46 2.17930 -0.00026 -0.00060 0.00158 0.00098 2.18028 A47 1.87974 -0.00017 0.00524 -0.00334 0.00189 1.88163 D1 -3.08913 -0.00003 0.00848 0.00390 0.01238 -3.07675 D2 1.12260 0.00032 0.00645 0.00822 0.01467 1.13727 D3 -0.97415 -0.00013 0.01308 0.00692 0.01999 -0.95416 D4 -0.99052 -0.00006 0.00883 0.00319 0.01201 -0.97851 D5 -3.06197 0.00029 0.00680 0.00750 0.01430 -3.04768 D6 1.12446 -0.00016 0.01342 0.00620 0.01962 1.14408 D7 1.10398 -0.00004 0.00874 0.00375 0.01250 1.11647 D8 -0.96748 0.00031 0.00671 0.00807 0.01478 -0.95270 D9 -3.06423 -0.00014 0.01333 0.00677 0.02011 -3.04413 D10 1.14637 0.00010 0.00239 -0.00597 -0.00361 1.14277 D11 -0.93820 0.00015 0.00328 -0.00427 -0.00098 -0.93917 D12 -3.02579 0.00016 0.00234 -0.00366 -0.00130 -3.02709 D13 -3.07040 -0.00041 0.00447 -0.01223 -0.00779 -3.07818 D14 1.12822 -0.00036 0.00536 -0.01053 -0.00516 1.12306 D15 -0.95937 -0.00035 0.00442 -0.00992 -0.00548 -0.96486 D16 -0.92807 0.00020 -0.00087 -0.00665 -0.00755 -0.93562 D17 -3.01264 0.00025 0.00002 -0.00494 -0.00491 -3.01756 D18 1.18295 0.00026 -0.00092 -0.00433 -0.00524 1.17771 D19 1.08151 -0.00018 -0.00120 0.01300 0.01176 1.09327 D20 -0.99803 -0.00012 -0.00195 0.01260 0.01066 -0.98737 D21 -3.09842 -0.00007 -0.00540 0.01420 0.00882 -3.08960 D22 -0.98961 0.00007 -0.00370 0.01967 0.01593 -0.97368 D23 -3.06916 0.00013 -0.00446 0.01927 0.01484 -3.05432 D24 1.11364 0.00018 -0.00790 0.02087 0.01300 1.12664 D25 -3.13885 -0.00015 -0.00373 0.01306 0.00929 -3.12956 D26 1.06479 -0.00009 -0.00449 0.01266 0.00819 1.07298 D27 -1.03560 -0.00004 -0.00793 0.01426 0.00635 -1.02925 D28 -2.84910 0.00029 0.03344 0.00398 0.03743 -2.81167 D29 -0.74025 0.00008 0.02786 0.00659 0.03443 -0.70582 D30 1.26434 -0.00013 0.03213 0.00312 0.03526 1.29959 D31 -0.76162 0.00025 0.03719 0.00197 0.03917 -0.72245 D32 1.34723 0.00003 0.03161 0.00457 0.03618 1.38340 D33 -2.93137 -0.00018 0.03588 0.00110 0.03700 -2.89436 D34 1.36252 0.00046 0.03577 0.00623 0.04199 1.40451 D35 -2.81182 0.00024 0.03018 0.00883 0.03899 -2.77282 D36 -0.80723 0.00003 0.03445 0.00536 0.03982 -0.76741 D37 -0.92794 -0.00065 0.02611 0.01038 0.03651 -0.89143 D38 3.14053 0.00013 0.02139 0.01847 0.03985 -3.10281 D39 1.10005 -0.00009 0.02742 0.01479 0.04221 1.14226 D40 -3.00403 -0.00084 0.03041 0.00428 0.03457 -2.96947 D41 1.06444 -0.00005 0.02569 0.01237 0.03790 1.10234 D42 -0.97604 -0.00028 0.03172 0.00869 0.04027 -0.93577 D43 1.18183 -0.00007 0.02420 0.01304 0.03740 1.21923 D44 -1.03288 0.00072 0.01948 0.02113 0.04073 -0.99215 D45 -3.07336 0.00049 0.02550 0.01746 0.04310 -3.03026 D46 -1.53739 -0.00015 -0.09611 -0.02459 -0.12059 -1.65798 D47 0.65400 -0.00034 -0.09060 -0.03435 -0.12514 0.52886 D48 2.67331 -0.00053 -0.09146 -0.02783 -0.11922 2.55410 D49 -2.71760 0.00003 -0.01524 -0.00935 -0.02451 -2.74211 D50 -0.63617 -0.00001 -0.02035 -0.01574 -0.03597 -0.67214 D51 1.42743 -0.00001 -0.01897 -0.02002 -0.03897 1.38846 D52 1.35438 -0.00031 -0.01613 -0.00009 -0.01629 1.33810 D53 -2.84737 -0.00035 -0.02124 -0.00648 -0.02774 -2.87511 D54 -0.78377 -0.00036 -0.01986 -0.01076 -0.03074 -0.81452 D55 -0.64816 0.00002 -0.02151 -0.00677 -0.02827 -0.67643 D56 1.43327 -0.00002 -0.02662 -0.01316 -0.03973 1.39355 D57 -2.78632 -0.00003 -0.02524 -0.01744 -0.04273 -2.82904 D58 -2.79489 0.00011 0.04785 0.02370 0.07151 -2.72338 D59 0.37707 0.00005 0.04584 0.02776 0.07357 0.45064 D60 1.35738 0.00047 0.05285 0.03452 0.08739 1.44477 D61 -1.75384 0.00041 0.05084 0.03857 0.08945 -1.66439 D62 -0.64073 0.00024 0.05408 0.03193 0.08600 -0.55473 D63 2.53124 0.00018 0.05207 0.03598 0.08806 2.61929 D64 -3.10111 0.00006 0.00701 0.00577 0.01275 -3.08836 D65 0.00998 0.00012 0.00900 0.00160 0.01062 0.02060 Item Value Threshold Converged? Maximum Force 0.002953 0.002500 NO RMS Force 0.000445 0.001667 YES Maximum Displacement 0.246217 0.010000 NO RMS Displacement 0.054369 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.507224 0.000000 3 C 2.453738 1.509185 0.000000 4 C 2.450522 1.513362 2.461813 0.000000 5 C 2.460225 1.537258 2.524451 2.508672 0.000000 6 C 3.850787 2.599478 2.930955 3.277124 1.538342 7 O 4.432217 2.970744 3.195818 2.999273 2.455977 8 C 4.958997 3.927852 4.400593 4.576520 2.519792 9 C 6.210205 5.088545 5.190974 5.752367 3.837470 10 O 7.307808 6.227231 6.472768 6.770752 4.877385 11 O 6.403742 5.244541 4.992956 6.004965 4.228193 12 H 1.091225 2.128529 3.401068 2.712630 2.626386 13 H 1.091223 2.132143 2.646365 3.401301 2.723406 14 H 1.091186 2.127311 2.706386 2.622641 3.412683 15 H 2.724352 2.133116 1.091404 3.410353 2.704055 16 H 2.610914 2.119098 1.091207 2.706246 3.451154 17 H 3.399270 2.132559 1.089193 2.647739 2.816319 18 H 2.683930 2.126614 2.640087 1.091610 3.446586 19 H 2.636321 2.129049 3.403626 1.090956 2.737176 20 H 3.389261 2.120920 2.708529 1.087439 2.708534 21 H 2.481857 2.118444 2.879108 3.393776 1.093775 22 H 2.759054 2.112368 3.415143 2.560803 1.093756 23 H 4.086275 2.887382 2.664278 3.802243 2.160199 24 H 4.998773 3.613247 4.080271 3.415265 2.917570 25 H 4.861517 4.124752 4.688096 5.000430 2.622005 26 H 5.361735 4.343189 5.050868 4.691054 2.949419 27 H 8.077038 6.963917 7.047477 7.536236 5.677964 6 7 8 9 10 6 C 0.000000 7 O 1.422344 0.000000 8 C 1.531701 2.462681 0.000000 9 C 2.519907 3.132361 1.526693 0.000000 10 O 3.663994 4.115958 2.364812 1.346225 0.000000 11 O 2.841711 3.377517 2.423810 1.208137 2.265831 12 H 4.146425 4.741170 5.027701 6.421416 7.381785 13 H 4.025019 4.868137 5.013828 6.158036 7.287056 14 H 4.690588 5.059271 5.920599 7.122746 8.258145 15 H 3.051808 3.693109 4.340708 5.005751 6.321148 16 H 3.992041 4.094893 5.475152 6.270250 7.552472 17 H 2.664033 2.548465 4.169944 4.755912 6.029147 18 H 4.213011 3.867273 5.593464 6.697125 7.769202 19 H 3.708265 3.521844 4.757113 6.087577 6.966145 20 H 2.936462 2.224808 4.229725 5.245463 6.223687 21 H 2.157442 3.374378 2.770017 3.997804 5.033358 22 H 2.198161 2.831568 2.768065 4.253245 5.069652 23 H 1.093948 2.013422 2.121037 2.551890 3.870952 24 H 1.974387 0.971236 2.470381 3.173979 3.874881 25 H 2.182389 3.392551 1.098269 2.122276 2.780866 26 H 2.189692 2.670342 1.097154 2.165076 2.470082 27 H 4.377005 4.758757 3.213337 1.889612 0.976720 11 12 13 14 15 11 O 0.000000 12 H 6.803944 0.000000 13 H 6.261194 1.788091 0.000000 14 H 7.232401 1.785811 1.786884 0.000000 15 H 4.698050 3.690750 2.458455 3.135248 0.000000 16 H 6.028477 3.634604 2.880302 2.401130 1.784792 17 H 4.470450 4.231289 3.675047 3.660045 1.793010 18 H 6.830030 3.102255 3.649801 2.390698 3.660368 19 H 6.528599 2.437127 3.663020 2.891706 4.234265 20 H 5.476526 3.676116 4.222772 3.636300 3.677000 21 H 4.334510 2.653954 2.304239 3.537272 2.651889 22 H 4.881216 2.486886 3.231126 3.691600 3.731102 23 H 2.393690 4.608189 4.049441 4.856029 2.507446 24 H 3.685147 5.121712 5.506732 5.659681 4.596446 25 H 2.945587 4.845824 4.739273 5.904600 4.441044 26 H 3.244533 5.245867 5.581013 6.306831 5.162682 27 H 2.337423 8.225817 8.003186 9.004595 6.836980 16 17 18 19 20 16 H 0.000000 17 H 1.785655 0.000000 18 H 2.423093 2.906912 0.000000 19 H 3.663729 3.671127 1.785618 0.000000 20 H 3.117236 2.437616 1.795184 1.794452 0.000000 21 H 3.773886 3.388579 4.205491 3.578026 3.740679 22 H 4.214118 3.684745 3.587160 2.338889 2.812060 23 H 3.739429 2.334942 4.567974 4.434308 3.493728 24 H 4.949594 3.485624 4.351634 3.686524 2.595216 25 H 5.748289 4.689775 6.004359 5.086290 4.871783 26 H 6.077244 4.792452 5.762985 4.670272 4.284547 27 H 8.116336 6.535516 8.495066 7.810590 6.940411 21 22 23 24 25 21 H 0.000000 22 H 1.774299 0.000000 23 H 2.437293 3.083603 0.000000 24 H 3.858412 2.955836 2.779429 0.000000 25 H 2.444975 2.836150 2.604467 3.468201 0.000000 26 H 3.381466 2.791433 3.038851 2.268392 1.752531 27 H 5.798515 5.963538 4.397145 4.580899 3.604578 26 27 26 H 0.000000 27 H 3.421665 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.236759 -0.937310 -0.806367 2 7 0 2.207711 -0.070396 -0.127217 3 6 0 2.120806 1.247376 -0.857674 4 6 0 2.657802 0.181587 1.295522 5 6 0 0.869338 -0.826410 -0.146273 6 6 0 -0.381301 0.040960 0.077483 7 8 0 -0.263282 0.859248 1.234868 8 6 0 -1.639250 -0.832819 0.091005 9 6 0 -2.878935 -0.010764 -0.252790 10 8 0 -3.986479 -0.590662 0.246596 11 8 0 -2.865743 1.000716 -0.913343 12 1 0 3.253515 -1.914200 -0.320387 13 1 0 2.974481 -1.048337 -1.859767 14 1 0 4.214502 -0.461584 -0.714767 15 1 0 1.734584 1.074548 -1.863718 16 1 0 3.125587 1.668913 -0.916446 17 1 0 1.466560 1.921214 -0.306089 18 1 0 3.601679 0.729141 1.265651 19 1 0 2.804023 -0.780104 1.789440 20 1 0 1.887205 0.762441 1.796832 21 1 0 0.802766 -1.297677 -1.131067 22 1 0 0.965854 -1.613236 0.607313 23 1 0 -0.491794 0.734077 -0.761625 24 1 0 -0.677224 0.415652 1.993269 25 1 0 -1.572378 -1.633374 -0.657884 26 1 0 -1.774998 -1.334799 1.057098 27 1 0 -4.755623 -0.060048 -0.037742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4669269 0.4726462 0.4716664 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.1127032595 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) 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) 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) = -556.566907233 A.U. after 15 cycles Convg = 0.3883D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002733719 RMS 0.000358906 Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 3.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00240 0.00255 0.00266 0.00312 Eigenvalues --- 0.00389 0.00524 0.01367 0.03344 0.03758 Eigenvalues --- 0.04025 0.04210 0.04360 0.04697 0.04808 Eigenvalues --- 0.05014 0.05178 0.05353 0.05723 0.05778 Eigenvalues --- 0.05811 0.05832 0.05931 0.06034 0.06125 Eigenvalues --- 0.07373 0.08882 0.09449 0.12472 0.13150 Eigenvalues --- 0.14567 0.15150 0.15696 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16021 0.16058 Eigenvalues --- 0.16162 0.16421 0.16777 0.18414 0.20947 Eigenvalues --- 0.22953 0.24639 0.26751 0.27233 0.28420 Eigenvalues --- 0.30382 0.31501 0.31544 0.32952 0.34131 Eigenvalues --- 0.34185 0.34232 0.34352 0.34376 0.34389 Eigenvalues --- 0.34397 0.34407 0.34423 0.34467 0.34495 Eigenvalues --- 0.34592 0.34709 0.35025 0.36022 0.41375 Eigenvalues --- 0.46968 0.51567 0.65275 0.86347 1.00957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.68647 0.69551 -0.27280 0.00141 0.02025 DIIS coeff's: -0.16644 -0.15730 0.17580 0.01709 Cosine: 0.421 > 0.410 Length: 1.265 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02263547 RMS(Int)= 0.00028325 Iteration 2 RMS(Cart)= 0.00044551 RMS(Int)= 0.00005605 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84824 0.00094 0.00013 0.00079 0.00092 2.84916 R2 2.06212 0.00003 0.00008 0.00001 0.00009 2.06221 R3 2.06211 -0.00010 0.00002 -0.00010 -0.00008 2.06203 R4 2.06204 -0.00006 0.00017 -0.00019 -0.00002 2.06202 R5 2.85195 0.00009 0.00130 -0.00159 -0.00029 2.85165 R6 2.85984 0.00007 0.00100 -0.00094 0.00006 2.85990 R7 2.90500 -0.00056 0.00216 -0.00274 -0.00058 2.90442 R8 2.06245 -0.00004 0.00005 -0.00007 -0.00002 2.06243 R9 2.06208 -0.00014 0.00003 -0.00014 -0.00010 2.06198 R10 2.05828 0.00000 -0.00006 0.00012 0.00006 2.05834 R11 2.06284 -0.00019 -0.00008 -0.00001 -0.00009 2.06275 R12 2.06161 0.00023 0.00024 -0.00013 0.00011 2.06171 R13 2.05496 0.00003 0.00014 -0.00007 0.00007 2.05503 R14 2.90704 -0.00011 0.00041 -0.00070 -0.00029 2.90675 R15 2.06693 -0.00018 -0.00003 -0.00017 -0.00021 2.06673 R16 2.06690 0.00015 -0.00025 0.00009 -0.00016 2.06674 R17 2.68784 -0.00005 0.00017 0.00058 0.00075 2.68859 R18 2.89450 -0.00034 0.00078 -0.00196 -0.00118 2.89331 R19 2.06726 0.00004 0.00006 0.00051 0.00057 2.06783 R20 1.83537 -0.00005 0.00013 -0.00048 -0.00035 1.83502 R21 2.88503 -0.00022 0.00039 -0.00113 -0.00074 2.88429 R22 2.07543 0.00010 -0.00040 0.00065 0.00025 2.07568 R23 2.07332 -0.00015 -0.00068 0.00051 -0.00018 2.07314 R24 2.54400 -0.00273 0.00134 -0.00216 -0.00082 2.54318 R25 2.28305 -0.00041 -0.00115 0.00096 -0.00018 2.28286 R26 1.84573 0.00064 -0.00158 0.00118 -0.00040 1.84533 A1 1.90151 0.00008 0.00075 -0.00009 0.00073 1.90224 A2 1.90647 -0.00023 0.00034 -0.00074 -0.00034 1.90613 A3 1.89988 -0.00003 0.00003 0.00044 0.00054 1.90043 A4 1.92040 0.00007 -0.00040 0.00004 -0.00029 1.92011 A5 1.91681 0.00001 -0.00066 0.00027 -0.00032 1.91649 A6 1.91852 0.00010 -0.00047 0.00008 -0.00032 1.91820 A7 1.90016 0.00031 0.00161 -0.00096 0.00065 1.90081 A8 1.89265 -0.00021 0.00085 0.00011 0.00096 1.89361 A9 1.88174 0.00011 0.00014 0.00145 0.00156 1.88330 A10 1.90367 0.00002 0.00031 -0.00036 -0.00003 1.90365 A11 1.95334 -0.00063 0.00013 -0.00215 -0.00203 1.95131 A12 1.93101 0.00042 -0.00292 0.00195 -0.00097 1.93004 A13 1.90526 -0.00009 0.00085 -0.00112 -0.00019 1.90507 A14 1.88636 0.00006 0.00078 -0.00059 0.00028 1.88664 A15 1.90675 -0.00051 -0.00129 -0.00016 -0.00139 1.90536 A16 1.91492 0.00008 -0.00083 0.00071 -0.00002 1.91490 A17 1.93073 0.00018 -0.00042 0.00045 0.00006 1.93079 A18 1.91918 0.00027 0.00050 0.00066 0.00124 1.92042 A19 1.89121 -0.00011 0.00098 -0.00033 0.00075 1.89195 A20 1.89517 -0.00009 0.00057 -0.00076 -0.00006 1.89511 A21 1.88765 -0.00017 -0.00153 0.00079 -0.00067 1.88698 A22 1.91630 0.00007 -0.00072 0.00059 0.00002 1.91631 A23 1.93630 0.00026 -0.00182 0.00177 -0.00000 1.93629 A24 1.93598 0.00003 0.00195 -0.00207 -0.00002 1.93596 A25 2.01385 0.00046 -0.00374 0.00280 -0.00098 2.01287 A26 1.85047 -0.00034 -0.00055 0.00130 0.00068 1.85115 A27 1.84255 0.00008 0.00013 0.00058 0.00065 1.84320 A28 1.90119 -0.00002 -0.00015 -0.00054 -0.00052 1.90067 A29 1.95750 -0.00029 0.00206 -0.00251 -0.00030 1.95720 A30 1.89205 0.00009 0.00200 -0.00166 0.00064 1.89269 A31 1.95549 0.00051 0.00050 -0.00381 -0.00341 1.95208 A32 1.92550 -0.00011 0.00305 -0.00343 -0.00036 1.92514 A33 1.90476 0.00003 -0.00228 0.00224 -0.00001 1.90475 A34 1.97051 -0.00057 0.00131 -0.00193 -0.00067 1.96984 A35 1.84214 -0.00009 0.00006 0.00345 0.00353 1.84567 A36 1.86008 0.00024 -0.00309 0.00445 0.00136 1.86143 A37 1.91482 0.00057 -0.00089 0.00368 0.00279 1.91761 A38 1.93663 -0.00093 0.00097 -0.00192 -0.00099 1.93564 A39 1.93885 0.00024 0.00061 -0.00422 -0.00356 1.93529 A40 1.95023 0.00001 0.00040 0.00069 0.00109 1.95132 A41 1.86333 0.00034 -0.00038 -0.00050 -0.00092 1.86242 A42 1.92216 0.00044 -0.00246 0.00579 0.00327 1.92543 A43 1.84882 -0.00003 0.00081 0.00026 0.00112 1.84994 A44 1.93110 0.00104 0.00012 0.00248 0.00259 1.93369 A45 2.17131 -0.00064 0.00062 -0.00234 -0.00172 2.16959 A46 2.18028 -0.00040 -0.00083 0.00010 -0.00073 2.17955 A47 1.88163 -0.00054 0.00276 -0.00315 -0.00038 1.88125 D1 -3.07675 0.00021 0.00467 -0.00353 0.00114 -3.07561 D2 1.13727 0.00014 0.00287 -0.00262 0.00026 1.13753 D3 -0.95416 -0.00031 0.00583 -0.00583 -0.00001 -0.95417 D4 -0.97851 0.00020 0.00501 -0.00398 0.00102 -0.97748 D5 -3.04768 0.00013 0.00321 -0.00306 0.00014 -3.04753 D6 1.14408 -0.00031 0.00616 -0.00628 -0.00012 1.14396 D7 1.11647 0.00017 0.00483 -0.00406 0.00077 1.11724 D8 -0.95270 0.00010 0.00303 -0.00314 -0.00011 -0.95281 D9 -3.04413 -0.00035 0.00598 -0.00636 -0.00038 -3.04450 D10 1.14277 0.00005 -0.00015 -0.00965 -0.00981 1.13296 D11 -0.93917 -0.00003 -0.00033 -0.00952 -0.00984 -0.94902 D12 -3.02709 -0.00010 -0.00083 -0.00989 -0.01070 -3.03780 D13 -3.07818 -0.00002 0.00200 -0.01028 -0.00830 -3.08649 D14 1.12306 -0.00011 0.00181 -0.01016 -0.00834 1.11473 D15 -0.96486 -0.00017 0.00131 -0.01052 -0.00920 -0.97405 D16 -0.93562 0.00011 -0.00139 -0.00950 -0.01091 -0.94653 D17 -3.01756 0.00002 -0.00158 -0.00937 -0.01095 -3.02850 D18 1.17771 -0.00005 -0.00207 -0.00974 -0.01181 1.16590 D19 1.09327 -0.00008 -0.00786 0.01026 0.00236 1.09563 D20 -0.98737 -0.00005 -0.00823 0.01018 0.00195 -0.98542 D21 -3.08960 0.00007 -0.01026 0.01265 0.00240 -3.08719 D22 -0.97368 -0.00034 -0.01048 0.01156 0.00106 -0.97262 D23 -3.05432 -0.00030 -0.01085 0.01148 0.00064 -3.05368 D24 1.12664 -0.00019 -0.01288 0.01395 0.00109 1.12773 D25 -3.12956 0.00016 -0.00892 0.01321 0.00427 -3.12529 D26 1.07298 0.00019 -0.00929 0.01313 0.00386 1.07684 D27 -1.02925 0.00031 -0.01131 0.01560 0.00431 -1.02494 D28 -2.81167 -0.00005 0.00820 -0.01496 -0.00676 -2.81843 D29 -0.70582 -0.00004 0.00547 -0.01298 -0.00753 -0.71335 D30 1.29959 -0.00005 0.00781 -0.01403 -0.00622 1.29338 D31 -0.72245 0.00002 0.01031 -0.01650 -0.00617 -0.72862 D32 1.38340 0.00003 0.00759 -0.01452 -0.00694 1.37646 D33 -2.89436 0.00002 0.00992 -0.01557 -0.00563 -2.90000 D34 1.40451 -0.00010 0.00877 -0.01707 -0.00830 1.39621 D35 -2.77282 -0.00008 0.00605 -0.01509 -0.00907 -2.78189 D36 -0.76741 -0.00009 0.00838 -0.01614 -0.00776 -0.77516 D37 -0.89143 -0.00049 0.00190 -0.01655 -0.01464 -0.90607 D38 -3.10281 -0.00003 -0.00246 -0.00842 -0.01088 -3.11369 D39 1.14226 -0.00027 0.00085 -0.01316 -0.01231 1.12995 D40 -2.96947 -0.00034 0.00528 -0.01967 -0.01448 -2.98395 D41 1.10234 0.00012 0.00092 -0.01153 -0.01072 1.09161 D42 -0.93577 -0.00013 0.00423 -0.01627 -0.01216 -0.94793 D43 1.21923 -0.00026 0.00079 -0.01565 -0.01475 1.20448 D44 -0.99215 0.00020 -0.00357 -0.00751 -0.01099 -1.00314 D45 -3.03026 -0.00004 -0.00027 -0.01225 -0.01242 -3.04268 D46 -1.65798 0.00002 -0.02790 -0.01886 -0.04667 -1.70465 D47 0.52886 -0.00018 -0.02223 -0.02807 -0.05042 0.47844 D48 2.55410 -0.00024 -0.02539 -0.02163 -0.04699 2.50711 D49 -2.74211 -0.00013 -0.01176 -0.01466 -0.02637 -2.76849 D50 -0.67214 -0.00015 -0.01127 -0.01926 -0.03045 -0.70259 D51 1.38846 -0.00002 -0.00944 -0.02126 -0.03068 1.35778 D52 1.33810 -0.00028 -0.01560 -0.00539 -0.02104 1.31705 D53 -2.87511 -0.00030 -0.01510 -0.00998 -0.02511 -2.90023 D54 -0.81452 -0.00017 -0.01327 -0.01198 -0.02534 -0.83986 D55 -0.67643 -0.00002 -0.01454 -0.01124 -0.02578 -0.70221 D56 1.39355 -0.00004 -0.01405 -0.01584 -0.02986 1.36369 D57 -2.82904 0.00009 -0.01222 -0.01784 -0.03009 -2.85913 D58 -2.72338 0.00031 0.00731 0.02706 0.03436 -2.68903 D59 0.45064 0.00013 0.01063 0.01894 0.02956 0.48020 D60 1.44477 0.00034 0.00618 0.03364 0.03984 1.48461 D61 -1.66439 0.00016 0.00950 0.02552 0.03504 -1.62935 D62 -0.55473 -0.00003 0.00669 0.03072 0.03739 -0.51733 D63 2.61929 -0.00021 0.01001 0.02260 0.03260 2.65189 D64 -3.08836 -0.00013 0.00363 -0.00248 0.00114 -3.08722 D65 0.02060 0.00005 0.00030 0.00563 0.00595 0.02655 Item Value Threshold Converged? Maximum Force 0.002734 0.002500 NO RMS Force 0.000359 0.001667 YES Maximum Displacement 0.102178 0.010000 NO RMS Displacement 0.022588 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.507712 0.000000 3 C 2.454576 1.509031 0.000000 4 C 2.451788 1.513395 2.461690 0.000000 5 C 2.461763 1.536952 2.522336 2.507602 0.000000 6 C 3.852536 2.598282 2.929494 3.269996 1.538188 7 O 4.433128 2.972701 3.210402 2.988110 2.453347 8 C 4.959125 3.926361 4.394419 4.575441 2.518837 9 C 6.218559 5.088328 5.188408 5.739844 3.841083 10 O 7.313089 6.221424 6.465935 6.747884 4.877020 11 O 6.419330 5.249522 4.995434 5.994657 4.237157 12 H 1.091275 2.129528 3.402022 2.714845 2.629094 13 H 1.091181 2.132295 2.646642 3.402087 2.724952 14 H 1.091175 2.128128 2.708229 2.624707 3.414010 15 H 2.720232 2.132833 1.091392 3.410375 2.706084 16 H 2.616534 2.119132 1.091154 2.702205 3.450203 17 H 3.399918 2.131437 1.089227 2.650580 2.807074 18 H 2.687059 2.127157 2.640154 1.091560 3.446016 19 H 2.636756 2.129074 3.403489 1.091012 2.737779 20 H 3.390001 2.120484 2.708422 1.087475 2.704713 21 H 2.487327 2.118614 2.873841 3.394671 1.093664 22 H 2.757880 2.112540 3.414462 2.563159 1.093670 23 H 4.087191 2.880614 2.652748 3.786197 2.160283 24 H 5.029186 3.645147 4.111064 3.449152 2.937153 25 H 4.866568 4.125379 4.669878 5.010136 2.628353 26 H 5.345590 4.335109 5.046977 4.690535 2.934177 27 H 8.085641 6.958935 7.041642 7.510315 5.679327 6 7 8 9 10 6 C 0.000000 7 O 1.422740 0.000000 8 C 1.531075 2.461928 0.000000 9 C 2.518211 3.117997 1.526301 0.000000 10 O 3.656441 4.084463 2.366239 1.345791 0.000000 11 O 2.844565 3.371950 2.422288 1.208040 2.264923 12 H 4.148291 4.736159 5.030500 6.430834 7.387910 13 H 4.029477 4.874276 5.012924 6.173693 7.302991 14 H 4.691336 5.060816 5.920438 7.128111 8.259302 15 H 3.062035 3.719932 4.341208 5.021079 6.335305 16 H 3.988302 4.102149 5.468642 6.265201 7.542321 17 H 2.650846 2.562076 4.153054 4.734570 6.002355 18 H 4.205839 3.858569 5.591302 6.683573 7.745110 19 H 3.702686 3.504474 4.759807 6.078005 6.945639 20 H 2.924486 2.209108 4.225406 5.222678 6.188241 21 H 2.156844 3.373258 2.763487 4.007527 5.044448 22 H 2.197745 2.821535 2.771692 4.255259 5.065914 23 H 1.094249 2.016609 2.121738 2.560899 3.877252 24 H 1.976438 0.971051 2.459363 3.122941 3.800075 25 H 2.179372 3.392960 1.098400 2.121338 2.800614 26 H 2.189845 2.679543 1.097060 2.167032 2.465671 27 H 4.369868 4.726118 3.213791 1.888824 0.976506 11 12 13 14 15 11 O 0.000000 12 H 6.820131 0.000000 13 H 6.286107 1.787916 0.000000 14 H 7.244443 1.785644 1.786644 0.000000 15 H 4.722183 3.687736 2.452933 3.130099 0.000000 16 H 6.027881 3.639412 2.887881 2.407827 1.784728 17 H 4.450619 4.231611 3.673153 3.664802 1.793069 18 H 6.818217 3.106384 3.652336 2.395225 3.658830 19 H 6.521538 2.438824 3.663419 2.892192 4.234014 20 H 5.454138 3.677376 4.222803 3.638641 3.679063 21 H 4.350692 2.662761 2.308977 3.541902 2.647737 22 H 4.887654 2.486232 3.228729 3.691341 3.731988 23 H 2.407146 4.610952 4.056506 4.853506 2.515235 24 H 3.640346 5.149824 5.534032 5.693560 4.629629 25 H 2.931019 4.863131 4.736196 5.908198 4.420195 26 H 3.250320 5.226675 5.560747 6.294233 5.160977 27 H 2.335855 8.235045 8.025146 9.008215 6.855730 16 17 18 19 20 16 H 0.000000 17 H 1.786414 0.000000 18 H 2.418560 2.912414 0.000000 19 H 3.660728 3.672995 1.785635 0.000000 20 H 3.111803 2.440169 1.795170 1.794513 0.000000 21 H 3.773886 3.373941 4.207332 3.582333 3.737196 22 H 4.213934 3.680120 3.589698 2.342519 2.813126 23 H 3.726130 2.303195 4.550265 4.422796 3.470460 24 H 4.977740 3.510631 4.385315 3.717314 2.627962 25 H 5.733128 4.658704 6.010451 5.108722 4.876540 26 H 6.072382 4.788514 5.762899 4.667480 4.290200 27 H 8.106507 6.506926 8.467335 7.787163 6.899684 21 22 23 24 25 21 H 0.000000 22 H 1.774549 0.000000 23 H 2.441085 3.083967 0.000000 24 H 3.870589 2.976914 2.773826 0.000000 25 H 2.439051 2.861691 2.590432 3.470246 0.000000 26 H 3.354263 2.774670 3.042957 2.276710 1.753298 27 H 5.813871 5.960580 4.404791 4.499818 3.618170 26 27 26 H 0.000000 27 H 3.419501 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.250090 -0.864514 -0.860901 2 7 0 2.209318 -0.056296 -0.128252 3 6 0 2.120090 1.312064 -0.758175 4 6 0 2.643305 0.090678 1.314113 5 6 0 0.874717 -0.813446 -0.216483 6 6 0 -0.380009 0.029052 0.069666 7 8 0 -0.274575 0.734568 1.300649 8 6 0 -1.635474 -0.843659 -0.010168 9 6 0 -2.876978 0.009432 -0.256136 10 8 0 -3.978485 -0.602634 0.216316 11 8 0 -2.869240 1.074654 -0.825874 12 1 0 3.268333 -1.875510 -0.450492 13 1 0 2.998208 -0.896747 -1.922124 14 1 0 4.224367 -0.392456 -0.724492 15 1 0 1.753258 1.212073 -1.781197 16 1 0 3.120722 1.747125 -0.766793 17 1 0 1.447861 1.934075 -0.168578 18 1 0 3.582811 0.645960 1.336381 19 1 0 2.792248 -0.904592 1.735492 20 1 0 1.862578 0.626110 1.849257 21 1 0 0.814727 -1.203108 -1.236614 22 1 0 0.969646 -1.658252 0.471563 23 1 0 -0.481386 0.795823 -0.704392 24 1 0 -0.732985 0.244289 2.002380 25 1 0 -1.567731 -1.551461 -0.847371 26 1 0 -1.765375 -1.454153 0.892032 27 1 0 -4.748560 -0.045445 -0.007490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4734997 0.4729600 0.4721342 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.3266510831 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) 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) 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) = -556.566992213 A.U. after 12 cycles Convg = 0.6145D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002341826 RMS 0.000342007 Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00240 0.00256 0.00262 0.00382 Eigenvalues --- 0.00441 0.00560 0.01383 0.03484 0.03758 Eigenvalues --- 0.04026 0.04192 0.04431 0.04710 0.04834 Eigenvalues --- 0.04999 0.05183 0.05374 0.05712 0.05777 Eigenvalues --- 0.05812 0.05841 0.05943 0.06061 0.06124 Eigenvalues --- 0.07406 0.08859 0.09423 0.12467 0.13207 Eigenvalues --- 0.14563 0.15190 0.15679 0.15991 0.16000 Eigenvalues --- 0.16000 0.16004 0.16011 0.16019 0.16152 Eigenvalues --- 0.16251 0.16358 0.17222 0.18405 0.20900 Eigenvalues --- 0.23130 0.24197 0.26612 0.27321 0.28424 Eigenvalues --- 0.30202 0.31492 0.31620 0.33054 0.34183 Eigenvalues --- 0.34193 0.34234 0.34346 0.34376 0.34391 Eigenvalues --- 0.34396 0.34407 0.34429 0.34445 0.34469 Eigenvalues --- 0.34614 0.34751 0.34980 0.36086 0.41238 Eigenvalues --- 0.44690 0.51450 0.65142 0.85229 1.00321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.19593 -0.05244 -0.15497 -0.02729 0.03734 DIIS coeff's: 0.06188 -0.04159 -0.11407 0.07900 0.01621 Cosine: 0.725 > 0.500 Length: 1.055 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01930726 RMS(Int)= 0.00021518 Iteration 2 RMS(Cart)= 0.00027660 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84916 0.00045 0.00081 0.00082 0.00163 2.85080 R2 2.06221 -0.00004 -0.00009 0.00007 -0.00003 2.06218 R3 2.06203 -0.00006 -0.00011 -0.00009 -0.00020 2.06183 R4 2.06202 -0.00004 -0.00003 -0.00003 -0.00006 2.06196 R5 2.85165 0.00014 0.00057 -0.00018 0.00039 2.85205 R6 2.85990 0.00026 0.00056 0.00046 0.00102 2.86092 R7 2.90442 -0.00023 0.00203 -0.00271 -0.00068 2.90374 R8 2.06243 -0.00002 -0.00009 0.00002 -0.00007 2.06236 R9 2.06198 -0.00008 -0.00006 -0.00012 -0.00018 2.06180 R10 2.05834 -0.00009 -0.00009 -0.00011 -0.00020 2.05814 R11 2.06275 -0.00012 -0.00010 -0.00023 -0.00033 2.06242 R12 2.06171 0.00022 0.00009 0.00046 0.00055 2.06226 R13 2.05503 -0.00006 -0.00022 0.00032 0.00010 2.05513 R14 2.90675 0.00001 0.00027 -0.00126 -0.00099 2.90577 R15 2.06673 -0.00001 -0.00026 0.00019 -0.00007 2.06666 R16 2.06674 0.00012 -0.00018 0.00021 0.00003 2.06677 R17 2.68859 -0.00022 -0.00020 0.00024 0.00004 2.68863 R18 2.89331 -0.00021 -0.00093 0.00011 -0.00081 2.89250 R19 2.06783 -0.00010 0.00011 0.00009 0.00020 2.06803 R20 1.83502 -0.00009 -0.00007 -0.00038 -0.00045 1.83457 R21 2.88429 -0.00004 0.00035 -0.00033 0.00001 2.88430 R22 2.07568 0.00007 -0.00008 0.00034 0.00026 2.07593 R23 2.07314 -0.00017 -0.00028 -0.00026 -0.00055 2.07260 R24 2.54318 -0.00234 0.00039 -0.00216 -0.00177 2.54141 R25 2.28286 -0.00010 -0.00126 0.00105 -0.00020 2.28266 R26 1.84533 0.00089 -0.00055 0.00145 0.00091 1.84624 A1 1.90224 -0.00013 -0.00034 -0.00001 -0.00032 1.90192 A2 1.90613 -0.00022 -0.00036 -0.00086 -0.00119 1.90494 A3 1.90043 -0.00018 0.00001 -0.00067 -0.00062 1.89980 A4 1.92011 0.00017 0.00019 0.00045 0.00066 1.92077 A5 1.91649 0.00016 0.00015 0.00042 0.00061 1.91709 A6 1.91820 0.00020 0.00016 0.00065 0.00083 1.91904 A7 1.90081 0.00032 -0.00010 0.00095 0.00085 1.90166 A8 1.89361 -0.00028 -0.00034 0.00029 -0.00005 1.89355 A9 1.88330 -0.00018 0.00026 -0.00055 -0.00029 1.88301 A10 1.90365 -0.00008 -0.00010 0.00026 0.00016 1.90381 A11 1.95131 -0.00040 0.00067 -0.00387 -0.00320 1.94812 A12 1.93004 0.00063 -0.00041 0.00300 0.00258 1.93262 A13 1.90507 -0.00015 -0.00048 -0.00005 -0.00049 1.90457 A14 1.88664 0.00002 -0.00069 0.00113 0.00047 1.88711 A15 1.90536 -0.00010 -0.00041 -0.00117 -0.00155 1.90381 A16 1.91490 0.00014 0.00006 0.00107 0.00117 1.91608 A17 1.93079 0.00008 0.00053 -0.00042 0.00013 1.93092 A18 1.92042 -0.00000 0.00076 -0.00053 0.00026 1.92068 A19 1.89195 -0.00047 0.00000 -0.00149 -0.00145 1.89051 A20 1.89511 -0.00014 -0.00098 -0.00026 -0.00119 1.89391 A21 1.88698 0.00015 -0.00160 0.00224 0.00067 1.88765 A22 1.91631 0.00020 0.00019 0.00017 0.00043 1.91675 A23 1.93629 0.00036 0.00100 0.00208 0.00310 1.93940 A24 1.93596 -0.00012 0.00106 -0.00275 -0.00166 1.93430 A25 2.01287 0.00127 0.00143 0.00074 0.00216 2.01503 A26 1.85115 -0.00060 -0.00066 -0.00015 -0.00082 1.85033 A27 1.84320 -0.00025 -0.00101 0.00114 0.00012 1.84332 A28 1.90067 -0.00023 -0.00162 0.00127 -0.00029 1.90038 A29 1.95720 -0.00045 0.00082 -0.00282 -0.00195 1.95525 A30 1.89269 0.00022 0.00084 -0.00011 0.00083 1.89352 A31 1.95208 0.00057 0.00031 -0.00295 -0.00270 1.94938 A32 1.92514 -0.00012 0.00022 -0.00050 -0.00029 1.92485 A33 1.90475 0.00008 0.00027 0.00173 0.00201 1.90676 A34 1.96984 -0.00053 -0.00104 -0.00129 -0.00236 1.96748 A35 1.84567 -0.00011 0.00056 0.00204 0.00266 1.84834 A36 1.86143 0.00011 -0.00030 0.00144 0.00117 1.86260 A37 1.91761 0.00034 0.00171 0.00183 0.00354 1.92114 A38 1.93564 -0.00106 -0.00137 -0.00311 -0.00449 1.93115 A39 1.93529 0.00040 -0.00114 0.00077 -0.00037 1.93492 A40 1.95132 0.00001 0.00158 -0.00232 -0.00070 1.95062 A41 1.86242 0.00031 -0.00018 0.00055 0.00032 1.86274 A42 1.92543 0.00046 0.00056 0.00237 0.00294 1.92837 A43 1.84994 -0.00005 0.00054 0.00214 0.00268 1.85262 A44 1.93369 0.00073 0.00093 0.00275 0.00369 1.93739 A45 2.16959 -0.00060 -0.00014 -0.00295 -0.00308 2.16651 A46 2.17955 -0.00013 -0.00079 0.00002 -0.00076 2.17879 A47 1.88125 -0.00049 -0.00163 -0.00004 -0.00167 1.87958 D1 -3.07561 0.00011 0.00710 -0.00184 0.00525 -3.07036 D2 1.13753 0.00020 0.00747 -0.00286 0.00461 1.14213 D3 -0.95417 -0.00029 0.00801 -0.00630 0.00171 -0.95246 D4 -0.97748 0.00011 0.00697 -0.00182 0.00515 -0.97233 D5 -3.04753 0.00019 0.00734 -0.00284 0.00450 -3.04303 D6 1.14396 -0.00030 0.00788 -0.00627 0.00161 1.14557 D7 1.11724 0.00011 0.00703 -0.00195 0.00508 1.12232 D8 -0.95281 0.00019 0.00740 -0.00297 0.00443 -0.94838 D9 -3.04450 -0.00030 0.00794 -0.00641 0.00154 -3.04296 D10 1.13296 0.00007 0.00002 0.00959 0.00960 1.14256 D11 -0.94902 -0.00003 0.00052 0.00767 0.00820 -0.94081 D12 -3.03780 0.00002 0.00017 0.00833 0.00850 -3.02929 D13 -3.08649 -0.00014 -0.00051 0.01064 0.01012 -3.07637 D14 1.11473 -0.00023 0.00000 0.00872 0.00872 1.12345 D15 -0.97405 -0.00019 -0.00035 0.00937 0.00902 -0.96503 D16 -0.94653 0.00033 -0.00065 0.01203 0.01138 -0.93515 D17 -3.02850 0.00023 -0.00014 0.01012 0.00997 -3.01853 D18 1.16590 0.00028 -0.00049 0.01077 0.01028 1.17618 D19 1.09563 -0.00007 0.00078 0.00155 0.00232 1.09795 D20 -0.98542 0.00004 0.00095 0.00234 0.00330 -0.98212 D21 -3.08719 0.00018 0.00111 0.00448 0.00559 -3.08160 D22 -0.97262 -0.00024 0.00115 0.00009 0.00123 -0.97139 D23 -3.05368 -0.00013 0.00132 0.00088 0.00222 -3.05146 D24 1.12773 0.00001 0.00148 0.00303 0.00451 1.13225 D25 -3.12529 -0.00009 0.00065 0.00280 0.00343 -3.12186 D26 1.07684 0.00002 0.00082 0.00359 0.00442 1.08125 D27 -1.02494 0.00015 0.00098 0.00573 0.00671 -1.01823 D28 -2.81843 0.00003 0.01277 0.00087 0.01365 -2.80478 D29 -0.71335 0.00009 0.01118 0.00283 0.01401 -0.69934 D30 1.29338 -0.00004 0.01149 0.00315 0.01464 1.30802 D31 -0.72862 0.00006 0.01323 -0.00064 0.01259 -0.71603 D32 1.37646 0.00012 0.01163 0.00132 0.01296 1.38942 D33 -2.90000 -0.00001 0.01194 0.00164 0.01359 -2.88641 D34 1.39621 0.00012 0.01327 -0.00086 0.01241 1.40862 D35 -2.78189 0.00018 0.01168 0.00110 0.01277 -2.76912 D36 -0.77516 0.00005 0.01199 0.00141 0.01340 -0.76176 D37 -0.90607 -0.00038 0.00121 0.00004 0.00127 -0.90480 D38 -3.11369 -0.00001 0.00227 0.00436 0.00663 -3.10706 D39 1.12995 -0.00012 0.00232 0.00188 0.00419 1.13414 D40 -2.98395 -0.00027 0.00234 -0.00119 0.00113 -2.98282 D41 1.09161 0.00010 0.00339 0.00313 0.00649 1.09810 D42 -0.94793 -0.00002 0.00344 0.00066 0.00405 -0.94388 D43 1.20448 -0.00010 0.00158 -0.00012 0.00151 1.20599 D44 -1.00314 0.00027 0.00263 0.00420 0.00686 -0.99627 D45 -3.04268 0.00015 0.00268 0.00173 0.00443 -3.03825 D46 -1.70465 0.00014 -0.03254 -0.00776 -0.04025 -1.74490 D47 0.47844 0.00000 -0.03282 -0.01179 -0.04462 0.43382 D48 2.50711 -0.00020 -0.03331 -0.00949 -0.04283 2.46429 D49 -2.76849 -0.00005 -0.01921 -0.00698 -0.02617 -2.79466 D50 -0.70259 -0.00008 -0.02112 -0.00779 -0.02887 -0.73145 D51 1.35778 0.00012 -0.02012 -0.00610 -0.02620 1.33158 D52 1.31705 -0.00030 -0.01885 -0.00169 -0.02058 1.29648 D53 -2.90023 -0.00033 -0.02076 -0.00250 -0.02327 -2.92350 D54 -0.83986 -0.00012 -0.01976 -0.00081 -0.02060 -0.86046 D55 -0.70221 0.00005 -0.01890 -0.00435 -0.02325 -0.72547 D56 1.36369 0.00002 -0.02080 -0.00516 -0.02594 1.33774 D57 -2.85913 0.00022 -0.01981 -0.00346 -0.02327 -2.88241 D58 -2.68903 0.00024 0.01908 0.01442 0.03350 -2.65552 D59 0.48020 0.00026 0.01739 0.02122 0.03862 0.51882 D60 1.48461 0.00016 0.02140 0.01493 0.03634 1.52095 D61 -1.62935 0.00019 0.01971 0.02174 0.04145 -1.58789 D62 -0.51733 -0.00018 0.02060 0.01093 0.03152 -0.48582 D63 2.65189 -0.00016 0.01891 0.01774 0.03664 2.68853 D64 -3.08722 -0.00004 0.00175 0.00304 0.00478 -3.08245 D65 0.02655 -0.00007 0.00343 -0.00387 -0.00043 0.02612 Item Value Threshold Converged? Maximum Force 0.002342 0.002500 YES RMS Force 0.000342 0.001667 YES Maximum Displacement 0.083881 0.010000 NO RMS Displacement 0.019340 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.508577 0.000000 3 C 2.456194 1.509238 0.000000 4 C 2.452880 1.513934 2.462439 0.000000 5 C 2.461907 1.536593 2.519477 2.509990 0.000000 6 C 3.851141 2.599309 2.922101 3.281583 1.537666 7 O 4.432951 2.970830 3.194618 3.001214 2.450684 8 C 4.957337 3.926037 4.390082 4.580781 2.517798 9 C 6.221256 5.089662 5.187053 5.741182 3.842498 10 O 7.314648 6.215203 6.457077 6.732522 4.875568 11 O 6.424241 5.258275 5.002418 6.009703 4.241500 12 H 1.091260 2.130039 3.403031 2.717880 2.628228 13 H 1.091074 2.132102 2.645013 3.402311 2.724933 14 H 1.091141 2.128402 2.711955 2.623124 3.413708 15 H 2.726129 2.132626 1.091355 3.410587 2.697019 16 H 2.614809 2.119588 1.091058 2.707552 3.447753 17 H 3.400186 2.130409 1.089120 2.645714 2.807342 18 H 2.687833 2.126432 2.639011 1.091386 3.446773 19 H 2.635193 2.128882 3.403774 1.091303 2.741999 20 H 3.391341 2.121486 2.711991 1.087530 2.705253 21 H 2.480761 2.117649 2.876553 3.394026 1.093630 22 H 2.765682 2.112331 3.411162 2.560849 1.093688 23 H 4.084585 2.885755 2.651767 3.803278 2.161378 24 H 5.055525 3.664940 4.106691 3.487816 2.954075 25 H 4.873048 4.133076 4.669692 5.024060 2.637656 26 H 5.330297 4.322163 5.033694 4.683949 2.919661 27 H 8.088006 6.953702 7.033578 7.496065 5.678401 6 7 8 9 10 6 C 0.000000 7 O 1.422762 0.000000 8 C 1.530645 2.459659 0.000000 9 C 2.513964 3.098916 1.526308 0.000000 10 O 3.646983 4.048266 2.368489 1.344855 0.000000 11 O 2.844697 3.365856 2.420263 1.207932 2.263542 12 H 4.148205 4.741128 5.027469 6.431276 7.387813 13 H 4.022329 4.867076 5.009113 6.177368 7.312300 14 H 4.690916 5.061009 5.919067 7.130568 8.257590 15 H 3.038138 3.689413 4.323881 5.009743 6.323837 16 H 3.984083 4.094296 5.465589 6.264517 7.533373 17 H 2.651140 2.544347 4.155927 4.738746 5.992565 18 H 4.213604 3.867494 5.594624 6.683047 7.727724 19 H 3.718624 3.526779 4.768747 6.082283 6.934361 20 H 2.938801 2.225522 4.230431 5.221656 6.163882 21 H 2.156148 3.371084 2.765279 4.020514 5.062743 22 H 2.195914 2.817535 2.765907 4.248046 5.053380 23 H 1.094354 2.018680 2.122324 2.565198 3.878651 24 H 1.978602 0.970813 2.449182 3.072094 3.726029 25 H 2.178830 3.393345 1.098537 2.121685 2.820437 26 H 2.188745 2.683548 1.096771 2.168950 2.464399 27 H 4.360006 4.688898 3.214900 1.887256 0.976987 11 12 13 14 15 11 O 0.000000 12 H 6.822077 0.000000 13 H 6.286461 1.788232 0.000000 14 H 7.251844 1.785984 1.787051 0.000000 15 H 4.712882 3.690436 2.456911 3.141372 0.000000 16 H 6.035750 3.639465 2.879178 2.409352 1.785356 17 H 4.469742 4.231258 3.672982 3.664430 1.793029 18 H 6.831523 3.111020 3.650810 2.393782 3.659689 19 H 6.537720 2.439658 3.662602 2.886289 4.233769 20 H 5.472598 3.678388 4.223495 3.638943 3.678922 21 H 4.360851 2.649933 2.304758 3.536628 2.647523 22 H 4.885002 2.495714 3.239143 3.696376 3.726018 23 H 2.413917 4.608136 4.044743 4.853675 2.490417 24 H 3.600980 5.186183 5.550116 5.720136 4.607521 25 H 2.914473 4.869829 4.739412 5.914700 4.406146 26 H 3.255763 5.209162 5.544761 6.279338 5.136412 27 H 2.332684 8.235642 8.034916 9.007607 6.844804 16 17 18 19 20 16 H 0.000000 17 H 1.786411 0.000000 18 H 2.423017 2.903590 0.000000 19 H 3.664045 3.669435 1.786002 0.000000 20 H 3.122376 2.438828 1.796985 1.793773 0.000000 21 H 3.771937 3.383661 4.205155 3.579171 3.738119 22 H 4.213089 3.673782 3.588826 2.344399 2.802035 23 H 3.725791 2.319772 4.563371 4.440745 3.495240 24 H 4.983297 3.495880 4.418779 3.773635 2.660835 25 H 5.732486 4.665227 6.021544 5.127673 4.888681 26 H 6.061342 4.782685 5.755678 4.663801 4.284131 27 H 8.098143 6.498309 8.450600 7.777029 6.877090 21 22 23 24 25 21 H 0.000000 22 H 1.775068 0.000000 23 H 2.440725 3.083658 0.000000 24 H 3.883714 2.999623 2.767888 0.000000 25 H 2.448416 2.874454 2.580325 3.471811 0.000000 26 H 3.340156 2.751063 3.044978 2.282360 1.754946 27 H 5.833124 5.948750 4.405576 4.420973 3.631355 26 27 26 H 0.000000 27 H 3.420681 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.255716 -0.713605 -0.979416 2 7 0 2.211408 -0.035508 -0.127705 3 6 0 2.118323 1.416333 -0.529317 4 6 0 2.643196 -0.121592 1.320792 5 6 0 0.878294 -0.768879 -0.342395 6 6 0 -0.380930 0.019333 0.054461 7 8 0 -0.285765 0.530409 1.378846 8 6 0 -1.632071 -0.835710 -0.160992 9 6 0 -2.876139 0.043948 -0.251061 10 8 0 -3.969266 -0.623653 0.158838 11 8 0 -2.876354 1.176688 -0.670582 12 1 0 3.272207 -1.778158 -0.740035 13 1 0 3.006894 -0.570683 -2.032082 14 1 0 4.229056 -0.270300 -0.763366 15 1 0 1.743324 1.481023 -1.552179 16 1 0 3.118707 1.848378 -0.474743 17 1 0 1.450225 1.933682 0.157835 18 1 0 3.579975 0.427091 1.432660 19 1 0 2.796836 -1.171755 1.574751 20 1 0 1.858291 0.313882 1.934802 21 1 0 0.829468 -0.999725 -1.410268 22 1 0 0.966192 -1.707675 0.211762 23 1 0 -0.480322 0.892636 -0.597516 24 1 0 -0.778454 -0.038770 1.991848 25 1 0 -1.568341 -1.391006 -1.106702 26 1 0 -1.750675 -1.588778 0.627506 27 1 0 -4.740495 -0.037807 0.030413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4833747 0.4731275 0.4723506 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.5358004987 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) 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) 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) = -556.567007475 A.U. after 14 cycles Convg = 0.5653D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001566998 RMS 0.000180229 Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.17D-01 RLast= 1.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00245 0.00252 0.00256 0.00375 Eigenvalues --- 0.00439 0.00548 0.01379 0.03522 0.03877 Eigenvalues --- 0.04012 0.04176 0.04436 0.04681 0.04843 Eigenvalues --- 0.04892 0.05246 0.05370 0.05714 0.05788 Eigenvalues --- 0.05818 0.05856 0.05949 0.06039 0.06079 Eigenvalues --- 0.07386 0.08844 0.09402 0.12359 0.13034 Eigenvalues --- 0.14627 0.15267 0.15499 0.15952 0.15998 Eigenvalues --- 0.16000 0.16002 0.16008 0.16028 0.16157 Eigenvalues --- 0.16257 0.16630 0.17254 0.18689 0.20861 Eigenvalues --- 0.22923 0.24174 0.26489 0.27444 0.28486 Eigenvalues --- 0.29997 0.31601 0.31875 0.33087 0.34163 Eigenvalues --- 0.34200 0.34231 0.34355 0.34374 0.34382 Eigenvalues --- 0.34396 0.34401 0.34416 0.34466 0.34549 Eigenvalues --- 0.34684 0.34814 0.35082 0.36169 0.41229 Eigenvalues --- 0.45011 0.51451 0.65036 0.81673 1.00545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.19135 0.40379 -0.53817 -0.16582 0.11147 DIIS coeff's: -0.04976 0.03095 0.04302 -0.05757 0.03000 DIIS coeff's: 0.00074 Cosine: 0.911 > 0.500 Length: 0.838 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02190919 RMS(Int)= 0.00018726 Iteration 2 RMS(Cart)= 0.00038652 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85080 0.00012 0.00091 -0.00016 0.00075 2.85155 R2 2.06218 -0.00004 0.00003 -0.00016 -0.00014 2.06205 R3 2.06183 0.00001 -0.00009 0.00008 -0.00001 2.06182 R4 2.06196 -0.00002 -0.00006 0.00002 -0.00004 2.06192 R5 2.85205 0.00027 -0.00029 0.00121 0.00092 2.85297 R6 2.86092 -0.00020 0.00002 -0.00026 -0.00023 2.86069 R7 2.90374 -0.00023 -0.00099 0.00021 -0.00078 2.90296 R8 2.06236 -0.00008 -0.00002 -0.00027 -0.00029 2.06207 R9 2.06180 -0.00000 -0.00012 0.00010 -0.00001 2.06179 R10 2.05814 0.00003 -0.00004 0.00011 0.00007 2.05821 R11 2.06242 -0.00012 -0.00013 -0.00029 -0.00041 2.06201 R12 2.06226 -0.00002 0.00018 -0.00007 0.00011 2.06238 R13 2.05513 0.00004 0.00004 -0.00004 0.00001 2.05514 R14 2.90577 -0.00012 -0.00024 -0.00031 -0.00055 2.90522 R15 2.06666 -0.00005 -0.00011 -0.00000 -0.00011 2.06655 R16 2.06677 0.00015 -0.00000 0.00040 0.00040 2.06717 R17 2.68863 0.00011 0.00036 0.00024 0.00060 2.68923 R18 2.89250 0.00006 -0.00117 0.00104 -0.00013 2.89237 R19 2.06803 -0.00020 0.00026 -0.00067 -0.00040 2.06763 R20 1.83457 -0.00008 -0.00029 -0.00016 -0.00045 1.83412 R21 2.88430 0.00007 -0.00092 0.00086 -0.00006 2.88424 R22 2.07593 -0.00011 0.00025 -0.00042 -0.00018 2.07576 R23 2.07260 0.00002 -0.00014 -0.00000 -0.00015 2.07245 R24 2.54141 -0.00157 -0.00173 -0.00123 -0.00295 2.53846 R25 2.28266 0.00032 0.00005 0.00043 0.00049 2.28315 R26 1.84624 0.00050 -0.00015 0.00078 0.00064 1.84688 A1 1.90192 -0.00010 0.00023 -0.00100 -0.00077 1.90115 A2 1.90494 -0.00003 -0.00051 0.00011 -0.00040 1.90454 A3 1.89980 -0.00007 0.00021 -0.00086 -0.00065 1.89915 A4 1.92077 0.00008 0.00000 0.00076 0.00076 1.92153 A5 1.91709 0.00008 0.00002 0.00058 0.00060 1.91770 A6 1.91904 0.00004 0.00005 0.00037 0.00042 1.91946 A7 1.90166 -0.00003 0.00016 -0.00044 -0.00028 1.90138 A8 1.89355 0.00002 0.00036 -0.00095 -0.00060 1.89295 A9 1.88301 0.00007 0.00063 0.00004 0.00068 1.88369 A10 1.90381 -0.00002 0.00005 -0.00063 -0.00059 1.90322 A11 1.94812 0.00000 -0.00176 0.00065 -0.00110 1.94702 A12 1.93262 -0.00004 0.00061 0.00127 0.00188 1.93450 A13 1.90457 0.00002 -0.00039 0.00052 0.00013 1.90470 A14 1.88711 0.00010 0.00013 0.00091 0.00104 1.88815 A15 1.90381 -0.00003 -0.00064 0.00010 -0.00054 1.90327 A16 1.91608 -0.00006 0.00037 -0.00038 -0.00001 1.91606 A17 1.93092 -0.00000 0.00008 -0.00024 -0.00016 1.93076 A18 1.92068 -0.00003 0.00044 -0.00087 -0.00043 1.92026 A19 1.89051 -0.00006 0.00002 -0.00078 -0.00076 1.88975 A20 1.89391 -0.00013 -0.00056 -0.00098 -0.00155 1.89236 A21 1.88765 -0.00013 0.00016 -0.00039 -0.00024 1.88741 A22 1.91675 0.00011 0.00020 0.00087 0.00107 1.91782 A23 1.93940 0.00017 0.00110 0.00171 0.00280 1.94220 A24 1.93430 0.00003 -0.00092 -0.00051 -0.00145 1.93285 A25 2.01503 -0.00012 0.00101 0.00076 0.00178 2.01681 A26 1.85033 -0.00010 0.00027 -0.00100 -0.00071 1.84961 A27 1.84332 0.00031 0.00024 0.00236 0.00261 1.84593 A28 1.90038 0.00026 -0.00020 0.00146 0.00126 1.90164 A29 1.95525 -0.00031 -0.00130 -0.00324 -0.00456 1.95069 A30 1.89352 -0.00003 0.00002 -0.00030 -0.00029 1.89324 A31 1.94938 -0.00007 -0.00197 -0.00083 -0.00281 1.94656 A32 1.92485 0.00001 -0.00036 -0.00014 -0.00053 1.92432 A33 1.90676 0.00012 0.00125 0.00087 0.00213 1.90888 A34 1.96748 0.00002 -0.00169 0.00033 -0.00138 1.96610 A35 1.84834 -0.00003 0.00179 0.00075 0.00257 1.85090 A36 1.86260 -0.00004 0.00134 -0.00091 0.00045 1.86306 A37 1.92114 -0.00000 0.00240 -0.00083 0.00157 1.92271 A38 1.93115 -0.00039 -0.00231 -0.00125 -0.00355 1.92760 A39 1.93492 0.00020 -0.00170 0.00158 -0.00014 1.93478 A40 1.95062 -0.00009 0.00019 -0.00188 -0.00167 1.94895 A41 1.86274 0.00008 -0.00006 0.00052 0.00044 1.86317 A42 1.92837 0.00021 0.00279 -0.00034 0.00248 1.93085 A43 1.85262 0.00002 0.00122 0.00161 0.00282 1.85544 A44 1.93739 0.00015 0.00273 -0.00004 0.00270 1.94009 A45 2.16651 -0.00022 -0.00195 -0.00046 -0.00240 2.16411 A46 2.17879 0.00008 -0.00062 0.00048 -0.00013 2.17866 A47 1.87958 -0.00023 -0.00119 -0.00030 -0.00149 1.87809 D1 -3.07036 -0.00004 0.00003 -0.00665 -0.00661 -3.07697 D2 1.14213 -0.00002 -0.00032 -0.00509 -0.00541 1.13673 D3 -0.95246 -0.00002 -0.00161 -0.00609 -0.00770 -0.96016 D4 -0.97233 -0.00003 -0.00013 -0.00626 -0.00639 -0.97872 D5 -3.04303 -0.00001 -0.00048 -0.00470 -0.00518 -3.04821 D6 1.14557 -0.00001 -0.00177 -0.00570 -0.00747 1.13810 D7 1.12232 -0.00004 -0.00025 -0.00625 -0.00650 1.11582 D8 -0.94838 -0.00001 -0.00060 -0.00469 -0.00529 -0.95367 D9 -3.04296 -0.00002 -0.00189 -0.00570 -0.00759 -3.05055 D10 1.14256 0.00001 -0.00125 -0.00183 -0.00308 1.13948 D11 -0.94081 0.00000 -0.00155 -0.00219 -0.00374 -0.94456 D12 -3.02929 0.00000 -0.00178 -0.00174 -0.00352 -3.03282 D13 -3.07637 0.00001 -0.00070 -0.00360 -0.00430 -3.08067 D14 1.12345 0.00000 -0.00100 -0.00396 -0.00496 1.11848 D15 -0.96503 0.00000 -0.00124 -0.00351 -0.00475 -0.96978 D16 -0.93515 -0.00005 -0.00107 -0.00200 -0.00307 -0.93822 D17 -3.01853 -0.00006 -0.00136 -0.00236 -0.00373 -3.02226 D18 1.17618 -0.00006 -0.00160 -0.00191 -0.00351 1.17267 D19 1.09795 -0.00006 0.00298 -0.00570 -0.00271 1.09524 D20 -0.98212 -0.00009 0.00305 -0.00574 -0.00268 -0.98480 D21 -3.08160 0.00003 0.00441 -0.00432 0.00008 -3.08152 D22 -0.97139 -0.00002 0.00256 -0.00425 -0.00169 -0.97308 D23 -3.05146 -0.00005 0.00263 -0.00429 -0.00167 -3.05312 D24 1.13225 0.00007 0.00398 -0.00288 0.00110 1.13335 D25 -3.12186 0.00001 0.00433 -0.00548 -0.00116 -3.12302 D26 1.08125 -0.00001 0.00439 -0.00552 -0.00113 1.08012 D27 -1.01823 0.00010 0.00575 -0.00411 0.00164 -1.01659 D28 -2.80478 -0.00018 -0.00335 -0.00371 -0.00705 -2.81183 D29 -0.69934 0.00000 -0.00277 -0.00212 -0.00488 -0.70422 D30 1.30802 0.00006 -0.00251 -0.00184 -0.00435 1.30367 D31 -0.71603 -0.00018 -0.00378 -0.00384 -0.00762 -0.72364 D32 1.38942 0.00000 -0.00320 -0.00225 -0.00545 1.38397 D33 -2.88641 0.00006 -0.00294 -0.00197 -0.00492 -2.89133 D34 1.40862 -0.00023 -0.00450 -0.00331 -0.00781 1.40081 D35 -2.76912 -0.00004 -0.00392 -0.00172 -0.00564 -2.77476 D36 -0.76176 0.00001 -0.00366 -0.00144 -0.00511 -0.76687 D37 -0.90480 -0.00004 -0.00616 0.00054 -0.00561 -0.91041 D38 -3.10706 -0.00002 -0.00214 0.00084 -0.00131 -3.10837 D39 1.13414 -0.00004 -0.00431 0.00151 -0.00281 1.13133 D40 -2.98282 -0.00002 -0.00706 0.00026 -0.00679 -2.98961 D41 1.09810 -0.00000 -0.00304 0.00056 -0.00248 1.09562 D42 -0.94388 -0.00003 -0.00522 0.00123 -0.00398 -0.94786 D43 1.20599 0.00004 -0.00610 0.00170 -0.00440 1.20159 D44 -0.99627 0.00006 -0.00208 0.00199 -0.00010 -0.99637 D45 -3.03825 0.00004 -0.00425 0.00266 -0.00160 -3.03985 D46 -1.74490 0.00007 -0.02656 -0.00143 -0.02800 -1.77289 D47 0.43382 0.00004 -0.02998 -0.00202 -0.03197 0.40185 D48 2.46429 -0.00002 -0.02808 -0.00249 -0.03059 2.43369 D49 -2.79466 -0.00014 -0.02689 -0.00192 -0.02881 -2.82347 D50 -0.73145 -0.00015 -0.02954 -0.00107 -0.03060 -0.76206 D51 1.33158 -0.00006 -0.02903 0.00078 -0.02824 1.30335 D52 1.29648 -0.00006 -0.02267 -0.00097 -0.02365 1.27282 D53 -2.92350 -0.00008 -0.02533 -0.00011 -0.02545 -2.94895 D54 -0.86046 0.00002 -0.02481 0.00173 -0.02308 -0.88354 D55 -0.72547 -0.00001 -0.02479 -0.00149 -0.02629 -0.75176 D56 1.33774 -0.00003 -0.02745 -0.00064 -0.02808 1.30966 D57 -2.88241 0.00007 -0.02693 0.00121 -0.02572 -2.90812 D58 -2.65552 0.00032 0.02528 0.00998 0.03527 -2.62026 D59 0.51882 0.00001 0.01849 0.01054 0.02905 0.54786 D60 1.52095 0.00025 0.02874 0.00846 0.03720 1.55814 D61 -1.58789 -0.00006 0.02195 0.00902 0.03098 -1.55692 D62 -0.48582 0.00007 0.02593 0.00644 0.03236 -0.45346 D63 2.68853 -0.00023 0.01915 0.00700 0.02614 2.71467 D64 -3.08245 -0.00024 -0.00171 -0.00145 -0.00317 -3.08562 D65 0.02612 0.00006 0.00508 -0.00203 0.00306 0.02918 Item Value Threshold Converged? Maximum Force 0.001567 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.108951 0.010000 NO RMS Displacement 0.021911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.508974 0.000000 3 C 2.456668 1.509727 0.000000 4 C 2.452572 1.513811 2.462222 0.000000 5 C 2.462497 1.536178 2.518597 2.511171 0.000000 6 C 3.853441 2.600168 2.925945 3.279840 1.537375 7 O 4.433253 2.972062 3.207151 2.995736 2.448360 8 C 4.957570 3.925941 4.391891 4.580899 2.517037 9 C 6.230009 5.090950 5.193985 5.730085 3.844839 10 O 7.316284 6.206632 6.455787 6.705196 4.871718 11 O 6.442221 5.266704 5.016494 6.003990 4.249014 12 H 1.091188 2.129770 3.403348 2.714156 2.632009 13 H 1.091068 2.132156 2.647931 3.402119 2.721652 14 H 1.091120 2.128256 2.708564 2.624574 3.414054 15 H 2.725033 2.133034 1.091201 3.410478 2.697390 16 H 2.617808 2.120777 1.091052 2.705702 3.447749 17 H 3.400662 2.130472 1.089160 2.647129 2.804233 18 H 2.685261 2.125604 2.638567 1.091166 3.446902 19 H 2.634551 2.127676 3.403158 1.091362 2.741783 20 H 3.391125 2.121206 2.711916 1.087532 2.705964 21 H 2.482611 2.116702 2.872181 3.395238 1.093570 22 H 2.766168 2.114119 3.412769 2.567235 1.093897 23 H 4.091290 2.887488 2.654691 3.799162 2.162525 24 H 5.070873 3.681701 4.126472 3.506474 2.964668 25 H 4.883581 4.140142 4.665857 5.037258 2.648272 26 H 5.310844 4.310485 5.031095 4.677950 2.903743 27 H 8.093540 6.945994 7.033357 7.465376 5.676025 6 7 8 9 10 6 C 0.000000 7 O 1.423078 0.000000 8 C 1.530578 2.458736 0.000000 9 C 2.510793 3.080298 1.526277 0.000000 10 O 3.636340 4.010492 2.369398 1.343293 0.000000 11 O 2.845236 3.354340 2.418939 1.208189 2.262286 12 H 4.151121 4.736276 5.029974 6.440159 7.389127 13 H 4.024175 4.869665 5.006291 6.192201 7.324028 14 H 4.691971 5.061746 5.918885 7.135963 8.254557 15 H 3.047342 3.707480 4.329438 5.031004 6.341462 16 H 3.986827 4.103596 5.467050 6.269948 7.529304 17 H 2.650896 2.559270 4.154773 4.735357 5.979247 18 H 4.212881 3.866425 5.595009 6.673794 7.701681 19 H 3.713595 3.513107 4.765616 6.066712 6.901456 20 H 2.935524 2.218833 4.230576 5.203163 6.126772 21 H 2.156775 3.370517 2.764278 4.034110 5.076861 22 H 2.192575 2.809161 2.761156 4.240870 5.037186 23 H 1.094141 2.020694 2.122455 2.571605 3.880563 24 H 1.979738 0.970576 2.442356 3.027237 3.656177 25 H 2.178602 3.394694 1.098444 2.121921 2.839146 26 H 2.187435 2.689415 1.096693 2.170653 2.461565 27 H 4.348844 4.647287 3.215101 1.885157 0.977324 11 12 13 14 15 11 O 0.000000 12 H 6.839762 0.000000 13 H 6.312605 1.788644 0.000000 14 H 7.265787 1.786286 1.787292 0.000000 15 H 4.743570 3.691497 2.457912 3.134547 0.000000 16 H 6.048775 3.640540 2.887363 2.407838 1.785216 17 H 4.470262 4.231103 3.674485 3.662921 1.792838 18 H 6.828212 3.103770 3.650091 2.392521 3.658040 19 H 6.528296 2.434749 3.660547 2.890366 4.232959 20 H 5.457286 3.675376 4.223260 3.639797 3.679887 21 H 4.379287 2.659543 2.300720 3.536690 2.642849 22 H 4.883696 2.497906 3.233226 3.699835 3.726880 23 H 2.423901 4.616333 4.054263 4.856694 2.503325 24 H 3.561629 5.198531 5.562436 5.737967 4.627724 25 H 2.902204 4.891798 4.740621 5.923444 4.399396 26 H 3.259935 5.186915 5.519932 6.263005 5.134723 27 H 2.329878 8.240716 8.053833 9.007234 6.867152 16 17 18 19 20 16 H 0.000000 17 H 1.786171 0.000000 18 H 2.420439 2.907005 0.000000 19 H 3.663226 3.669742 1.786541 0.000000 20 H 3.119676 2.440237 1.798531 1.792928 0.000000 21 H 3.770092 3.376285 4.204484 3.580933 3.738189 22 H 4.215785 3.674657 3.593838 2.349005 2.808415 23 H 3.727955 2.312542 4.560190 4.435348 3.486577 24 H 5.002207 3.515122 4.439906 3.785864 2.680755 25 H 5.730436 4.655287 6.031968 5.145382 4.899485 26 H 6.057665 4.785745 5.750760 4.649457 4.286542 27 H 8.094844 6.482785 8.421055 7.741090 6.833729 21 22 23 24 25 21 H 0.000000 22 H 1.775006 0.000000 23 H 2.444753 3.082402 0.000000 24 H 3.891260 3.008908 2.763236 0.000000 25 H 2.454858 2.892490 2.568980 3.474468 0.000000 26 H 3.319318 2.725796 3.046325 2.291722 1.756667 27 H 5.851585 5.933482 4.407807 4.343505 3.645868 26 27 26 H 0.000000 27 H 3.419432 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.267871 -0.674220 -0.987027 2 7 0 2.212975 -0.028691 -0.122452 3 6 0 2.125361 1.438063 -0.469196 4 6 0 2.628424 -0.169852 1.326375 5 6 0 0.882046 -0.750524 -0.382123 6 6 0 -0.381843 0.017469 0.037750 7 8 0 -0.299702 0.460021 1.387769 8 6 0 -1.629228 -0.827946 -0.230527 9 6 0 -2.875695 0.052627 -0.251294 10 8 0 -3.958144 -0.629537 0.157843 11 8 0 -2.883456 1.203839 -0.617860 12 1 0 3.285251 -1.746080 -0.783299 13 1 0 3.028187 -0.495923 -2.036404 14 1 0 4.237266 -0.235083 -0.746248 15 1 0 1.766139 1.542377 -1.494281 16 1 0 3.124050 1.868711 -0.382263 17 1 0 1.446082 1.927990 0.227094 18 1 0 3.564884 0.371986 1.468143 19 1 0 2.776604 -1.229586 1.541032 20 1 0 1.836280 0.241884 1.947428 21 1 0 0.844550 -0.934337 -1.459482 22 1 0 0.961013 -1.713249 0.131235 23 1 0 -0.476526 0.921268 -0.571616 24 1 0 -0.819395 -0.123607 1.963369 25 1 0 -1.568344 -1.313714 -1.213838 26 1 0 -1.737873 -1.634109 0.505024 27 1 0 -4.730194 -0.035969 0.075512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4916449 0.4734216 0.4725244 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.7272695069 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) 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) 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) = -556.567031375 A.U. after 12 cycles Convg = 0.3990D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000318666 RMS 0.000072866 Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.28D-01 RLast= 1.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00245 0.00253 0.00267 0.00393 Eigenvalues --- 0.00479 0.00542 0.01361 0.03553 0.03867 Eigenvalues --- 0.03981 0.04233 0.04463 0.04700 0.04842 Eigenvalues --- 0.04872 0.05231 0.05373 0.05736 0.05792 Eigenvalues --- 0.05820 0.05850 0.05944 0.06017 0.06083 Eigenvalues --- 0.07398 0.08991 0.09342 0.12657 0.13022 Eigenvalues --- 0.14611 0.15265 0.15563 0.15978 0.15997 Eigenvalues --- 0.16002 0.16005 0.16024 0.16052 0.16160 Eigenvalues --- 0.16270 0.16565 0.17374 0.18588 0.20944 Eigenvalues --- 0.23000 0.24240 0.26465 0.27461 0.28465 Eigenvalues --- 0.29875 0.31626 0.31854 0.33108 0.34170 Eigenvalues --- 0.34202 0.34232 0.34353 0.34375 0.34393 Eigenvalues --- 0.34395 0.34415 0.34430 0.34479 0.34568 Eigenvalues --- 0.34697 0.34805 0.35056 0.36377 0.41363 Eigenvalues --- 0.45584 0.51446 0.65105 0.80391 1.00617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.91392 0.18286 -0.06466 -0.04490 0.00589 DIIS coeff's: 0.04366 -0.03974 -0.00125 0.01087 -0.01170 DIIS coeff's: 0.00563 -0.00057 Cosine: 0.958 > 0.500 Length: 1.017 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00404825 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85155 0.00001 -0.00001 0.00017 0.00016 2.85171 R2 2.06205 0.00000 0.00003 -0.00004 -0.00001 2.06203 R3 2.06182 0.00001 -0.00001 0.00002 0.00002 2.06184 R4 2.06192 -0.00003 -0.00000 -0.00008 -0.00008 2.06184 R5 2.85297 0.00002 -0.00011 0.00026 0.00015 2.85312 R6 2.86069 0.00004 0.00010 -0.00002 0.00008 2.86076 R7 2.90296 -0.00032 -0.00025 -0.00058 -0.00082 2.90213 R8 2.06207 0.00007 0.00003 0.00012 0.00015 2.06223 R9 2.06179 -0.00002 -0.00002 -0.00005 -0.00006 2.06173 R10 2.05821 0.00004 -0.00004 0.00019 0.00015 2.05836 R11 2.06201 -0.00001 0.00001 -0.00008 -0.00007 2.06193 R12 2.06238 -0.00006 0.00003 -0.00016 -0.00012 2.06225 R13 2.05514 0.00001 0.00005 -0.00009 -0.00004 2.05509 R14 2.90522 -0.00009 -0.00007 -0.00006 -0.00014 2.90508 R15 2.06655 -0.00000 0.00005 -0.00011 -0.00006 2.06648 R16 2.06717 0.00000 -0.00004 0.00008 0.00005 2.06721 R17 2.68923 -0.00001 0.00005 -0.00002 0.00003 2.68926 R18 2.89237 0.00011 -0.00010 0.00040 0.00030 2.89268 R19 2.06763 -0.00001 0.00007 -0.00011 -0.00004 2.06758 R20 1.83412 0.00003 -0.00004 0.00008 0.00004 1.83416 R21 2.88424 0.00023 -0.00008 0.00059 0.00051 2.88476 R22 2.07576 -0.00013 0.00005 -0.00039 -0.00034 2.07541 R23 2.07245 0.00001 -0.00004 0.00003 -0.00001 2.07244 R24 2.53846 -0.00030 0.00005 -0.00064 -0.00059 2.53787 R25 2.28315 0.00016 0.00000 0.00014 0.00014 2.28328 R26 1.84688 0.00030 -0.00000 0.00033 0.00033 1.84720 A1 1.90115 -0.00002 0.00009 -0.00016 -0.00008 1.90107 A2 1.90454 0.00006 -0.00009 0.00048 0.00039 1.90492 A3 1.89915 -0.00003 -0.00002 -0.00017 -0.00020 1.89895 A4 1.92153 -0.00001 -0.00001 0.00010 0.00008 1.92161 A5 1.91770 0.00001 -0.00001 -0.00003 -0.00004 1.91766 A6 1.91946 -0.00002 0.00006 -0.00021 -0.00016 1.91930 A7 1.90138 -0.00004 0.00016 -0.00001 0.00016 1.90154 A8 1.89295 0.00007 0.00022 0.00019 0.00041 1.89336 A9 1.88369 0.00002 -0.00016 0.00039 0.00024 1.88392 A10 1.90322 0.00003 0.00018 -0.00007 0.00010 1.90332 A11 1.94702 0.00002 -0.00025 -0.00015 -0.00040 1.94662 A12 1.93450 -0.00011 -0.00013 -0.00033 -0.00047 1.93403 A13 1.90470 0.00002 -0.00004 0.00013 0.00009 1.90480 A14 1.88815 -0.00001 -0.00002 0.00006 0.00003 1.88818 A15 1.90327 0.00004 -0.00009 0.00024 0.00015 1.90342 A16 1.91606 -0.00003 0.00011 -0.00048 -0.00038 1.91569 A17 1.93076 -0.00001 0.00002 0.00004 0.00006 1.93082 A18 1.92026 -0.00001 0.00003 0.00002 0.00005 1.92031 A19 1.88975 0.00008 -0.00005 0.00055 0.00049 1.89024 A20 1.89236 0.00005 0.00007 0.00004 0.00011 1.89247 A21 1.88741 -0.00003 0.00025 -0.00060 -0.00036 1.88705 A22 1.91782 -0.00006 -0.00007 -0.00014 -0.00021 1.91761 A23 1.94220 -0.00001 -0.00000 0.00017 0.00017 1.94237 A24 1.93285 -0.00003 -0.00016 -0.00002 -0.00018 1.93267 A25 2.01681 -0.00023 -0.00035 -0.00002 -0.00037 2.01643 A26 1.84961 0.00008 0.00011 0.00009 0.00021 1.84982 A27 1.84593 -0.00004 -0.00025 -0.00051 -0.00075 1.84517 A28 1.90164 0.00010 0.00021 0.00047 0.00067 1.90231 A29 1.95069 0.00011 0.00014 -0.00013 0.00000 1.95070 A30 1.89324 -0.00002 0.00018 0.00009 0.00026 1.89350 A31 1.94656 -0.00002 -0.00025 0.00056 0.00031 1.94687 A32 1.92432 -0.00007 0.00007 -0.00029 -0.00022 1.92410 A33 1.90888 0.00005 -0.00004 0.00027 0.00023 1.90911 A34 1.96610 0.00012 0.00017 0.00013 0.00029 1.96640 A35 1.85090 -0.00007 0.00008 -0.00061 -0.00053 1.85037 A36 1.86306 -0.00000 -0.00001 -0.00008 -0.00010 1.86296 A37 1.92271 -0.00008 0.00020 -0.00049 -0.00029 1.92243 A38 1.92760 -0.00004 -0.00011 -0.00046 -0.00058 1.92702 A39 1.93478 -0.00001 -0.00005 -0.00026 -0.00031 1.93447 A40 1.94895 -0.00002 0.00001 -0.00026 -0.00025 1.94870 A41 1.86317 0.00001 -0.00018 0.00035 0.00017 1.86334 A42 1.93085 0.00002 0.00028 -0.00016 0.00011 1.93096 A43 1.85544 0.00004 0.00007 0.00086 0.00093 1.85636 A44 1.94009 -0.00007 0.00013 -0.00001 0.00012 1.94021 A45 2.16411 -0.00002 -0.00011 -0.00015 -0.00026 2.16384 A46 2.17866 0.00010 0.00000 0.00019 0.00019 2.17885 A47 1.87809 0.00008 0.00000 0.00034 0.00034 1.87843 D1 -3.07697 0.00000 -0.00051 0.00198 0.00146 -3.07551 D2 1.13673 -0.00005 -0.00094 0.00196 0.00102 1.13774 D3 -0.96016 0.00003 -0.00082 0.00202 0.00121 -0.95895 D4 -0.97872 0.00002 -0.00054 0.00229 0.00175 -0.97697 D5 -3.04821 -0.00004 -0.00097 0.00227 0.00130 -3.04691 D6 1.13810 0.00004 -0.00084 0.00233 0.00149 1.13959 D7 1.11582 0.00002 -0.00054 0.00221 0.00167 1.11749 D8 -0.95367 -0.00004 -0.00097 0.00219 0.00122 -0.95245 D9 -3.05055 0.00004 -0.00084 0.00226 0.00141 -3.04914 D10 1.13948 -0.00003 0.00190 -0.00163 0.00027 1.13975 D11 -0.94456 0.00000 0.00181 -0.00116 0.00065 -0.94391 D12 -3.03282 -0.00000 0.00184 -0.00136 0.00048 -3.03233 D13 -3.08067 0.00005 0.00236 -0.00145 0.00091 -3.07976 D14 1.11848 0.00008 0.00227 -0.00098 0.00129 1.11977 D15 -0.96978 0.00007 0.00230 -0.00117 0.00112 -0.96865 D16 -0.93822 -0.00005 0.00214 -0.00202 0.00012 -0.93810 D17 -3.02226 -0.00002 0.00205 -0.00155 0.00050 -3.02175 D18 1.17267 -0.00002 0.00208 -0.00175 0.00034 1.17301 D19 1.09524 0.00000 0.00145 -0.00424 -0.00279 1.09245 D20 -0.98480 -0.00001 0.00153 -0.00441 -0.00288 -0.98769 D21 -3.08152 0.00002 0.00156 -0.00407 -0.00251 -3.08403 D22 -0.97308 -0.00001 0.00103 -0.00431 -0.00327 -0.97636 D23 -3.05312 -0.00002 0.00111 -0.00448 -0.00336 -3.05649 D24 1.13335 0.00000 0.00113 -0.00413 -0.00300 1.13035 D25 -3.12302 0.00001 0.00132 -0.00385 -0.00253 -3.12554 D26 1.08012 -0.00000 0.00140 -0.00401 -0.00262 1.07751 D27 -1.01659 0.00002 0.00142 -0.00367 -0.00225 -1.01884 D28 -2.81183 -0.00001 0.00069 0.00105 0.00174 -2.81009 D29 -0.70422 0.00003 0.00081 0.00170 0.00252 -0.70170 D30 1.30367 0.00002 0.00094 0.00162 0.00257 1.30624 D31 -0.72364 -0.00003 0.00064 0.00120 0.00185 -0.72180 D32 1.38397 0.00002 0.00077 0.00186 0.00262 1.38660 D33 -2.89133 0.00001 0.00090 0.00178 0.00267 -2.88866 D34 1.40081 -0.00004 0.00060 0.00077 0.00137 1.40218 D35 -2.77476 0.00000 0.00072 0.00143 0.00215 -2.77261 D36 -0.76687 -0.00001 0.00086 0.00135 0.00220 -0.76468 D37 -0.91041 0.00014 0.00257 0.00141 0.00398 -0.90643 D38 -3.10837 0.00005 0.00249 0.00105 0.00354 -3.10483 D39 1.13133 0.00007 0.00249 0.00116 0.00365 1.13498 D40 -2.98961 0.00010 0.00250 0.00096 0.00346 -2.98614 D41 1.09562 0.00002 0.00242 0.00059 0.00302 1.09864 D42 -0.94786 0.00004 0.00242 0.00070 0.00313 -0.94473 D43 1.20159 -0.00000 0.00209 0.00061 0.00269 1.20428 D44 -0.99637 -0.00009 0.00201 0.00025 0.00225 -0.99412 D45 -3.03985 -0.00007 0.00200 0.00036 0.00236 -3.03749 D46 -1.77289 0.00007 -0.00218 0.00237 0.00019 -1.77270 D47 0.40185 0.00005 -0.00216 0.00252 0.00036 0.40221 D48 2.43369 0.00006 -0.00205 0.00212 0.00007 2.43377 D49 -2.82347 0.00001 -0.00029 0.00116 0.00088 -2.82260 D50 -0.76206 -0.00001 -0.00061 0.00114 0.00053 -0.76153 D51 1.30335 0.00003 -0.00056 0.00189 0.00133 1.30467 D52 1.27282 0.00000 -0.00013 0.00055 0.00042 1.27325 D53 -2.94895 -0.00002 -0.00045 0.00053 0.00008 -2.94887 D54 -0.88354 0.00002 -0.00041 0.00128 0.00087 -0.88267 D55 -0.75176 0.00003 -0.00031 0.00128 0.00097 -0.75079 D56 1.30966 0.00001 -0.00063 0.00125 0.00062 1.31028 D57 -2.90812 0.00004 -0.00058 0.00200 0.00142 -2.90670 D58 -2.62026 0.00008 0.00188 0.00518 0.00705 -2.61321 D59 0.54786 0.00001 0.00079 0.00394 0.00473 0.55259 D60 1.55814 0.00011 0.00212 0.00554 0.00765 1.56580 D61 -1.55692 0.00004 0.00103 0.00430 0.00533 -1.55159 D62 -0.45346 0.00005 0.00200 0.00441 0.00640 -0.44705 D63 2.71467 -0.00003 0.00091 0.00316 0.00408 2.71875 D64 -3.08562 -0.00009 -0.00032 -0.00187 -0.00220 -3.08782 D65 0.02918 -0.00001 0.00076 -0.00063 0.00014 0.02932 Item Value Threshold Converged? Maximum Force 0.000319 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.013981 0.010000 NO RMS Displacement 0.004049 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509058 0.000000 3 C 2.456940 1.509807 0.000000 4 C 2.453032 1.513852 2.462411 0.000000 5 C 2.462422 1.535743 2.517954 2.510442 0.000000 6 C 3.852830 2.599435 2.923757 3.279460 1.537303 7 O 4.431796 2.969741 3.200348 2.994789 2.448569 8 C 4.957648 3.925245 4.391108 4.578607 2.516916 9 C 6.229574 5.090343 5.192770 5.728950 3.844520 10 O 7.315933 6.204168 6.452346 6.699589 4.870999 11 O 6.440876 5.266988 5.016369 6.006136 4.248373 12 H 1.091181 2.129782 3.403495 2.715122 2.631459 13 H 1.091077 2.132517 2.647768 3.402604 2.722780 14 H 1.091079 2.128155 2.709489 2.624379 3.413689 15 H 2.725567 2.133232 1.091283 3.410729 2.696803 16 H 2.617829 2.120846 1.091018 2.706558 3.447123 17 H 3.401010 2.130706 1.089240 2.646983 2.803917 18 H 2.684818 2.125974 2.640706 1.091128 3.446465 19 H 2.636510 2.127742 3.403442 1.091297 2.739858 20 H 3.391364 2.120960 2.710323 1.087509 2.705945 21 H 2.481740 2.116457 2.872966 3.394426 1.093536 22 H 2.766857 2.113184 3.411637 2.564702 1.093923 23 H 4.090997 2.888573 2.655117 3.801671 2.162612 24 H 5.069359 3.678557 4.119460 3.502805 2.964642 25 H 4.883807 4.139762 4.666965 5.034664 2.647557 26 H 5.311298 4.308925 5.028744 4.673440 2.904059 27 H 8.093297 6.943945 7.030244 7.460568 5.675543 6 7 8 9 10 6 C 0.000000 7 O 1.423095 0.000000 8 C 1.530738 2.459125 0.000000 9 C 2.510643 3.080541 1.526548 0.000000 10 O 3.634349 4.005912 2.369478 1.342983 0.000000 11 O 2.845864 3.357262 2.419083 1.208262 2.262186 12 H 4.150603 4.736849 5.029216 6.439123 7.388565 13 H 4.024031 4.867936 5.008339 6.192822 7.326573 14 H 4.691159 5.059195 5.918580 7.135486 8.253173 15 H 3.044432 3.700238 4.329203 5.029399 6.339634 16 H 3.984886 4.097193 5.466230 6.268751 7.525557 17 H 2.649127 2.550917 4.153814 4.734454 5.974243 18 H 4.213299 3.865445 5.593661 6.673903 7.696868 19 H 3.711774 3.512541 4.760876 6.063260 6.893751 20 H 2.935760 2.218299 4.228595 5.202460 6.120174 21 H 2.157184 3.370749 2.766086 4.034984 5.079770 22 H 2.192534 2.810629 2.759961 4.240052 5.035641 23 H 1.094118 2.020296 2.122504 2.570735 3.878598 24 H 1.979581 0.970596 2.442637 3.027904 3.650992 25 H 2.178381 3.394679 1.098262 2.122153 2.842819 26 H 2.187394 2.689322 1.096689 2.170971 2.460481 27 H 4.347213 4.642921 3.215558 1.885239 0.977497 11 12 13 14 15 11 O 0.000000 12 H 6.837694 0.000000 13 H 6.310419 1.788696 0.000000 14 H 7.265311 1.786223 1.787167 0.000000 15 H 4.740874 3.691512 2.458130 3.136156 0.000000 16 H 6.048861 3.640884 2.886127 2.408780 1.785019 17 H 4.472471 4.231374 3.674707 3.663536 1.793006 18 H 6.832157 3.103280 3.649740 2.391321 3.660091 19 H 6.527960 2.437411 3.662477 2.892112 4.233274 20 H 5.460938 3.676745 4.223435 3.639051 3.678489 21 H 4.377744 2.656854 2.301734 3.536142 2.644107 22 H 4.883022 2.498654 3.235855 3.699440 3.726466 23 H 2.423174 4.615550 4.053227 4.857142 2.501170 24 H 3.565383 5.199167 5.561531 5.734812 4.621083 25 H 2.900420 4.889889 4.743706 5.923685 4.401780 26 H 3.260709 5.187322 5.523122 6.262215 5.133752 27 H 2.330168 8.240234 8.056150 9.006135 6.865345 16 17 18 19 20 16 H 0.000000 17 H 1.786241 0.000000 18 H 2.423429 2.909228 0.000000 19 H 3.664902 3.669044 1.786327 0.000000 20 H 3.118470 2.438035 1.798583 1.792741 0.000000 21 H 3.770377 3.377721 4.203986 3.578680 3.738199 22 H 4.214774 3.673065 3.591152 2.344963 2.806871 23 H 3.728456 2.315226 4.564210 4.435923 3.489843 24 H 4.995180 3.506220 4.435981 3.782544 2.676572 25 H 5.731409 4.656415 6.030523 5.139680 4.897337 26 H 6.055188 4.782130 5.746624 4.642776 4.281794 27 H 8.091390 6.478315 8.417190 7.734194 6.827968 21 22 23 24 25 21 H 0.000000 22 H 1.775166 0.000000 23 H 2.444355 3.082391 0.000000 24 H 3.892032 3.009958 2.762812 0.000000 25 H 2.456631 2.889942 2.568932 3.474405 0.000000 26 H 3.322265 2.725293 3.046130 2.291351 1.757129 27 H 5.854467 5.932238 4.406083 4.338707 3.649595 26 27 26 H 0.000000 27 H 3.418743 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.268209 -0.556298 -1.056814 2 7 0 2.212514 -0.014969 -0.124222 3 6 0 2.123916 1.481947 -0.300038 4 6 0 2.626690 -0.321699 1.299196 5 6 0 0.882280 -0.702321 -0.465592 6 6 0 -0.381729 0.013557 0.037499 7 8 0 -0.298994 0.304834 1.428008 8 6 0 -1.628704 -0.798226 -0.321970 9 6 0 -2.875514 0.079244 -0.245427 10 8 0 -3.955985 -0.642099 0.094941 11 8 0 -2.884151 1.262920 -0.487779 12 1 0 3.285111 -1.644542 -0.978622 13 1 0 3.030114 -0.257449 -2.078797 14 1 0 4.237349 -0.148405 -0.765534 15 1 0 1.764691 1.703311 -1.306444 16 1 0 3.122326 1.900394 -0.164395 17 1 0 1.444384 1.888306 0.447993 18 1 0 3.564251 0.197997 1.502805 19 1 0 2.772255 -1.399292 1.391569 20 1 0 1.834755 0.018092 1.962563 21 1 0 0.846204 -0.763467 -1.556821 22 1 0 0.961104 -1.716691 -0.063711 23 1 0 -0.477735 0.979120 -0.468037 24 1 0 -0.817707 -0.339362 1.935950 25 1 0 -1.567535 -1.172416 -1.352708 26 1 0 -1.736657 -1.680112 0.320954 27 1 0 -4.728361 -0.043165 0.080301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4919935 0.4736267 0.4727713 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.8085148083 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) 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) SCF Done: E(RB+HF-LYP) = -556.567037926 A.U. after 11 cycles Convg = 0.4484D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000289480 RMS 0.000062532 Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.47D+00 RLast= 2.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00182 0.00250 0.00270 0.00385 Eigenvalues --- 0.00546 0.00579 0.00820 0.03505 0.03664 Eigenvalues --- 0.03922 0.04413 0.04470 0.04704 0.04846 Eigenvalues --- 0.04912 0.05275 0.05352 0.05715 0.05808 Eigenvalues --- 0.05839 0.05863 0.05954 0.06069 0.06557 Eigenvalues --- 0.07399 0.08931 0.09208 0.12704 0.12997 Eigenvalues --- 0.14923 0.15224 0.15507 0.15821 0.15997 Eigenvalues --- 0.16001 0.16005 0.16019 0.16121 0.16160 Eigenvalues --- 0.16255 0.16944 0.18509 0.19146 0.21060 Eigenvalues --- 0.23098 0.24416 0.26473 0.27190 0.28480 Eigenvalues --- 0.29783 0.31506 0.31840 0.33101 0.34165 Eigenvalues --- 0.34195 0.34222 0.34290 0.34374 0.34390 Eigenvalues --- 0.34395 0.34413 0.34435 0.34474 0.34571 Eigenvalues --- 0.34805 0.34981 0.35538 0.35865 0.41531 Eigenvalues --- 0.51209 0.59486 0.65255 0.79020 1.00351 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.90024 0.17659 0.11869 -0.14189 -0.07254 DIIS coeff's: -0.02571 0.07886 -0.04515 -0.00937 0.03336 DIIS coeff's: -0.00858 -0.00167 -0.00284 Cosine: 0.727 > 0.500 Length: 0.817 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00918840 RMS(Int)= 0.00004297 Iteration 2 RMS(Cart)= 0.00006395 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85171 -0.00006 0.00029 -0.00001 0.00028 2.85199 R2 2.06203 -0.00001 0.00001 -0.00007 -0.00006 2.06198 R3 2.06184 -0.00002 -0.00003 0.00000 -0.00003 2.06181 R4 2.06184 -0.00001 -0.00002 -0.00013 -0.00015 2.06169 R5 2.85312 -0.00007 -0.00004 0.00035 0.00031 2.85343 R6 2.86076 0.00009 0.00005 0.00027 0.00032 2.86109 R7 2.90213 -0.00000 -0.00077 -0.00100 -0.00177 2.90037 R8 2.06223 0.00000 -0.00003 0.00024 0.00021 2.06243 R9 2.06173 0.00001 -0.00004 -0.00006 -0.00010 2.06163 R10 2.05836 -0.00004 -0.00005 0.00021 0.00015 2.05852 R11 2.06193 0.00007 -0.00009 0.00002 -0.00007 2.06186 R12 2.06225 0.00009 0.00012 -0.00006 0.00006 2.06231 R13 2.05509 0.00002 0.00010 -0.00011 -0.00001 2.05509 R14 2.90508 -0.00001 -0.00036 0.00001 -0.00035 2.90473 R15 2.06648 0.00003 0.00004 -0.00006 -0.00002 2.06646 R16 2.06721 -0.00008 0.00008 -0.00006 0.00002 2.06723 R17 2.68926 -0.00008 0.00013 -0.00009 0.00004 2.68930 R18 2.89268 0.00004 -0.00016 0.00077 0.00061 2.89328 R19 2.06758 0.00006 0.00000 -0.00008 -0.00007 2.06751 R20 1.83416 0.00005 -0.00015 0.00019 0.00004 1.83420 R21 2.88476 0.00016 -0.00024 0.00132 0.00108 2.88584 R22 2.07541 -0.00004 0.00011 -0.00079 -0.00069 2.07473 R23 2.07244 -0.00007 -0.00005 -0.00019 -0.00024 2.07220 R24 2.53787 -0.00009 -0.00085 -0.00110 -0.00195 2.53592 R25 2.28328 0.00007 0.00024 0.00020 0.00044 2.28373 R26 1.84720 0.00016 0.00029 0.00052 0.00081 1.84801 A1 1.90107 0.00002 -0.00005 -0.00015 -0.00021 1.90087 A2 1.90492 -0.00003 -0.00034 0.00067 0.00033 1.90525 A3 1.89895 -0.00002 -0.00015 -0.00044 -0.00060 1.89836 A4 1.92161 -0.00001 0.00017 0.00003 0.00020 1.92181 A5 1.91766 0.00001 0.00018 0.00003 0.00020 1.91785 A6 1.91930 0.00003 0.00023 -0.00014 0.00008 1.91938 A7 1.90154 0.00000 0.00015 -0.00016 -0.00001 1.90153 A8 1.89336 0.00003 0.00016 0.00028 0.00043 1.89379 A9 1.88392 -0.00010 -0.00005 -0.00027 -0.00031 1.88361 A10 1.90332 -0.00008 0.00004 -0.00021 -0.00017 1.90315 A11 1.94662 0.00008 -0.00098 0.00052 -0.00046 1.94616 A12 1.93403 0.00006 0.00069 -0.00016 0.00053 1.93456 A13 1.90480 -0.00009 -0.00009 -0.00014 -0.00024 1.90456 A14 1.88818 -0.00009 0.00027 -0.00031 -0.00006 1.88813 A15 1.90342 -0.00005 -0.00029 0.00008 -0.00022 1.90320 A16 1.91569 0.00010 0.00032 -0.00029 0.00002 1.91571 A17 1.93082 0.00007 -0.00004 0.00035 0.00030 1.93112 A18 1.92031 0.00006 -0.00011 0.00029 0.00017 1.92048 A19 1.89024 -0.00009 -0.00038 0.00036 -0.00004 1.89020 A20 1.89247 0.00021 -0.00027 0.00123 0.00095 1.89342 A21 1.88705 0.00011 0.00056 -0.00044 0.00011 1.88716 A22 1.91761 -0.00007 0.00019 -0.00074 -0.00057 1.91704 A23 1.94237 -0.00004 0.00083 -0.00026 0.00056 1.94293 A24 1.93267 -0.00010 -0.00088 -0.00008 -0.00098 1.93169 A25 2.01643 0.00029 0.00029 0.00059 0.00088 2.01732 A26 1.84982 -0.00004 0.00007 -0.00002 0.00006 1.84988 A27 1.84517 -0.00019 0.00034 -0.00200 -0.00165 1.84352 A28 1.90231 -0.00010 0.00060 0.00082 0.00140 1.90372 A29 1.95070 -0.00000 -0.00119 0.00023 -0.00099 1.94971 A30 1.89350 0.00004 -0.00002 0.00032 0.00026 1.89376 A31 1.94687 0.00008 -0.00112 0.00147 0.00035 1.94722 A32 1.92410 -0.00005 -0.00018 -0.00058 -0.00077 1.92333 A33 1.90911 0.00001 0.00074 0.00059 0.00133 1.91044 A34 1.96640 -0.00008 -0.00048 -0.00008 -0.00056 1.96584 A35 1.85037 -0.00000 0.00068 -0.00109 -0.00042 1.84994 A36 1.86296 0.00005 0.00053 -0.00038 0.00015 1.86311 A37 1.92243 -0.00005 0.00080 -0.00128 -0.00048 1.92194 A38 1.92702 0.00001 -0.00112 -0.00090 -0.00202 1.92500 A39 1.93447 -0.00000 0.00013 -0.00022 -0.00010 1.93437 A40 1.94870 -0.00007 -0.00060 -0.00101 -0.00161 1.94708 A41 1.86334 -0.00000 0.00001 0.00056 0.00058 1.86392 A42 1.93096 0.00003 0.00105 -0.00034 0.00070 1.93167 A43 1.85636 0.00004 0.00065 0.00208 0.00272 1.85909 A44 1.94021 -0.00003 0.00101 -0.00017 0.00083 1.94104 A45 2.16384 -0.00004 -0.00087 -0.00025 -0.00113 2.16271 A46 2.17885 0.00006 -0.00008 0.00050 0.00041 2.17926 A47 1.87843 0.00004 -0.00046 0.00084 0.00038 1.87881 D1 -3.07551 -0.00002 -0.00238 0.00584 0.00346 -3.07205 D2 1.13774 0.00005 -0.00261 0.00602 0.00341 1.14116 D3 -0.95895 0.00003 -0.00350 0.00621 0.00271 -0.95623 D4 -0.97697 -0.00004 -0.00242 0.00619 0.00376 -0.97321 D5 -3.04691 0.00004 -0.00265 0.00637 0.00372 -3.04318 D6 1.13959 0.00001 -0.00354 0.00656 0.00302 1.14261 D7 1.11749 -0.00003 -0.00246 0.00615 0.00369 1.12118 D8 -0.95245 0.00005 -0.00268 0.00634 0.00365 -0.94880 D9 -3.04914 0.00002 -0.00358 0.00653 0.00295 -3.04619 D10 1.13975 -0.00001 0.00230 -0.00086 0.00145 1.14120 D11 -0.94391 -0.00002 0.00184 -0.00024 0.00159 -0.94232 D12 -3.03233 -0.00002 0.00200 -0.00046 0.00154 -3.03079 D13 -3.07976 -0.00002 0.00261 -0.00074 0.00187 -3.07789 D14 1.11977 -0.00003 0.00214 -0.00012 0.00201 1.12178 D15 -0.96865 -0.00002 0.00230 -0.00034 0.00196 -0.96669 D16 -0.93810 0.00005 0.00286 -0.00075 0.00212 -0.93598 D17 -3.02175 0.00004 0.00239 -0.00013 0.00226 -3.01949 D18 1.17301 0.00005 0.00256 -0.00035 0.00221 1.17522 D19 1.09245 0.00001 0.00213 -0.01190 -0.00977 1.08268 D20 -0.98769 0.00003 0.00231 -0.01192 -0.00961 -0.99730 D21 -3.08403 -0.00003 0.00322 -0.01227 -0.00905 -3.09308 D22 -0.97636 0.00003 0.00183 -0.01175 -0.00992 -0.98628 D23 -3.05649 0.00005 0.00201 -0.01177 -0.00976 -3.06625 D24 1.13035 -0.00001 0.00292 -0.01212 -0.00920 1.12115 D25 -3.12554 -0.00006 0.00257 -0.01215 -0.00958 -3.13512 D26 1.07751 -0.00004 0.00275 -0.01217 -0.00942 1.06809 D27 -1.01884 -0.00010 0.00367 -0.01252 -0.00886 -1.02770 D28 -2.81009 -0.00001 -0.00297 -0.00334 -0.00631 -2.81640 D29 -0.70170 0.00001 -0.00199 -0.00195 -0.00394 -0.70564 D30 1.30624 -0.00005 -0.00185 -0.00249 -0.00435 1.30188 D31 -0.72180 -0.00002 -0.00340 -0.00339 -0.00678 -0.72858 D32 1.38660 0.00000 -0.00242 -0.00200 -0.00442 1.38218 D33 -2.88866 -0.00006 -0.00228 -0.00255 -0.00483 -2.89349 D34 1.40218 -0.00002 -0.00353 -0.00342 -0.00695 1.39524 D35 -2.77261 -0.00000 -0.00255 -0.00203 -0.00458 -2.77719 D36 -0.76468 -0.00006 -0.00241 -0.00258 -0.00499 -0.76967 D37 -0.90643 -0.00001 0.00114 0.00203 0.00317 -0.90326 D38 -3.10483 0.00007 0.00273 0.00148 0.00421 -3.10062 D39 1.13498 0.00004 0.00175 0.00193 0.00369 1.13867 D40 -2.98614 -0.00007 0.00040 0.00106 0.00147 -2.98467 D41 1.09864 0.00001 0.00199 0.00051 0.00252 1.10116 D42 -0.94473 -0.00002 0.00101 0.00096 0.00199 -0.94274 D43 1.20428 -0.00006 0.00087 -0.00001 0.00084 1.20512 D44 -0.99412 0.00003 0.00247 -0.00056 0.00189 -0.99223 D45 -3.03749 -0.00000 0.00148 -0.00011 0.00136 -3.03613 D46 -1.77270 0.00010 -0.00468 0.00550 0.00080 -1.77190 D47 0.40221 0.00003 -0.00619 0.00582 -0.00037 0.40184 D48 2.43377 0.00004 -0.00539 0.00465 -0.00073 2.43303 D49 -2.82260 0.00001 -0.00652 0.00361 -0.00290 -2.82550 D50 -0.76153 0.00001 -0.00712 0.00361 -0.00352 -0.76505 D51 1.30467 0.00002 -0.00663 0.00542 -0.00121 1.30346 D52 1.27325 -0.00000 -0.00455 0.00219 -0.00236 1.27089 D53 -2.94887 -0.00000 -0.00515 0.00218 -0.00298 -2.95185 D54 -0.88267 0.00001 -0.00467 0.00400 -0.00067 -0.88334 D55 -0.75079 0.00002 -0.00543 0.00378 -0.00164 -0.75242 D56 1.31028 0.00002 -0.00603 0.00378 -0.00226 1.30802 D57 -2.90670 0.00002 -0.00555 0.00559 0.00005 -2.90665 D58 -2.61321 0.00005 0.00790 0.01257 0.02048 -2.59273 D59 0.55259 0.00007 0.00574 0.00938 0.01512 0.56771 D60 1.56580 0.00005 0.00839 0.01301 0.02140 1.58720 D61 -1.55159 0.00007 0.00622 0.00982 0.01604 -1.53555 D62 -0.44705 -0.00001 0.00708 0.01041 0.01748 -0.42957 D63 2.71875 0.00001 0.00492 0.00721 0.01213 2.73087 D64 -3.08782 -0.00002 -0.00108 -0.00423 -0.00532 -3.09313 D65 0.02932 -0.00004 0.00108 -0.00102 0.00008 0.02940 Item Value Threshold Converged? Maximum Force 0.000289 0.002500 YES RMS Force 0.000063 0.001667 YES Maximum Displacement 0.044788 0.010000 NO RMS Displacement 0.009183 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509207 0.000000 3 C 2.457189 1.509969 0.000000 4 C 2.453673 1.514021 2.462533 0.000000 5 C 2.461504 1.534808 2.516920 2.510266 0.000000 6 C 3.853418 2.599212 2.926367 3.275905 1.537119 7 O 4.430738 2.968917 3.204327 2.988832 2.448720 8 C 4.957127 3.924397 4.393774 4.574314 2.516356 9 C 6.231114 5.089814 5.196469 5.722604 3.843962 10 O 7.314742 6.198190 6.450526 6.682808 4.868408 11 O 6.444200 5.269127 5.023007 6.004763 4.247917 12 H 1.091150 2.129738 3.403518 2.717321 2.629219 13 H 1.091061 2.132874 2.646542 3.403117 2.723772 14 H 1.091000 2.127789 2.710986 2.622855 3.412279 15 H 2.726356 2.133282 1.091393 3.410829 2.694757 16 H 2.617260 2.120910 1.090968 2.707550 3.445913 17 H 3.401156 2.130751 1.089320 2.645978 2.803893 18 H 2.680695 2.126068 2.645333 1.091091 3.446043 19 H 2.642603 2.128616 3.404413 1.091329 2.736332 20 H 3.392150 2.121188 2.705964 1.087505 2.710326 21 H 2.482176 2.115679 2.869679 3.394986 1.093523 22 H 2.762253 2.111119 3.410522 2.564973 1.093933 23 H 4.096399 2.891445 2.660513 3.800175 2.163396 24 H 5.065962 3.676411 4.122725 3.495628 2.964181 25 H 4.885232 4.140017 4.668295 5.032984 2.647979 26 H 5.305716 4.304516 5.028727 4.665629 2.901521 27 H 8.093727 6.938696 7.029188 7.443431 5.673550 6 7 8 9 10 6 C 0.000000 7 O 1.423114 0.000000 8 C 1.531059 2.458957 0.000000 9 C 2.509612 3.077183 1.527118 0.000000 10 O 3.628087 3.988815 2.369811 1.341953 0.000000 11 O 2.847042 3.361397 2.419084 1.208495 2.261705 12 H 4.148233 4.733052 5.024516 6.436182 7.383163 13 H 4.028069 4.870103 5.012478 6.200149 7.334826 14 H 4.691372 5.057067 5.917673 7.136816 8.249705 15 H 3.047950 3.705219 4.333010 5.036125 6.344461 16 H 3.987168 4.100826 5.468510 6.272407 7.522826 17 H 2.652196 2.556817 4.157510 4.737697 5.969374 18 H 4.213963 3.865884 5.592503 6.672732 7.684164 19 H 3.700818 3.496481 4.747292 6.047244 6.866533 20 H 2.934658 2.214252 4.229105 5.197585 6.103488 21 H 2.158045 3.371425 2.767704 4.037584 5.085872 22 H 2.191675 2.810402 2.757437 4.237588 5.030247 23 H 1.094080 2.019971 2.122872 2.569751 3.874285 24 H 1.979295 0.970616 2.441644 3.023533 3.629751 25 H 2.178316 3.394455 1.097898 2.122820 2.853329 26 H 2.186430 2.687762 1.096562 2.171885 2.458314 27 H 4.341445 4.625576 3.216518 1.884913 0.977926 11 12 13 14 15 11 O 0.000000 12 H 6.836445 0.000000 13 H 6.317382 1.788781 0.000000 14 H 7.270049 1.786255 1.787138 0.000000 15 H 4.748845 3.690961 2.457694 3.139498 0.000000 16 H 6.056305 3.641108 2.882466 2.409952 1.785081 17 H 4.479734 4.231379 3.674206 3.663978 1.793349 18 H 6.837668 3.099311 3.645842 2.384321 3.663993 19 H 6.517687 2.445492 3.668244 2.897536 4.234196 20 H 5.459852 3.681057 4.223938 3.636004 3.674903 21 H 4.376806 2.656623 2.303867 3.536451 2.638930 22 H 4.881525 2.492028 3.233412 3.693946 3.723891 23 H 2.422862 4.617730 4.062063 4.863093 2.508877 24 H 3.569724 5.192439 5.561929 5.729874 4.625284 25 H 2.894779 4.887925 4.749363 5.924980 4.403278 26 H 3.262786 5.177301 5.522556 6.255397 5.134797 27 H 2.330155 8.236362 8.066576 9.004387 6.871871 16 17 18 19 20 16 H 0.000000 17 H 1.786374 0.000000 18 H 2.429023 2.915047 0.000000 19 H 3.668933 3.666654 1.785966 0.000000 20 H 3.113463 2.431619 1.798896 1.792160 0.000000 21 H 3.766888 3.375296 4.203141 3.579046 3.741601 22 H 4.213143 3.674070 3.588628 2.339966 2.816322 23 H 3.733850 2.318586 4.568521 4.428995 3.486150 24 H 4.998026 3.512134 4.434130 3.762491 2.675145 25 H 5.732544 4.658028 6.030349 5.131526 4.899980 26 H 6.054340 4.784372 5.740733 4.623569 4.282112 27 H 8.089519 6.473248 8.404783 7.706789 6.809247 21 22 23 24 25 21 H 0.000000 22 H 1.775331 0.000000 23 H 2.445890 3.082400 0.000000 24 H 3.892442 3.008756 2.762166 0.000000 25 H 2.459280 2.889327 2.568110 3.473754 0.000000 26 H 3.322335 2.720388 3.045523 2.289163 1.758525 27 H 5.861405 5.927442 4.402033 4.317601 3.659660 26 27 26 H 0.000000 27 H 3.417543 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.271428 -0.193094 -1.172753 2 7 0 2.212116 0.025431 -0.120227 3 6 0 2.127392 1.500471 0.191358 4 6 0 2.618100 -0.721565 1.132544 5 6 0 0.883019 -0.510928 -0.669279 6 6 0 -0.382326 0.003575 0.035650 7 8 0 -0.302556 -0.169589 1.445935 8 6 0 -1.627431 -0.650948 -0.568877 9 6 0 -2.875278 0.153401 -0.211121 10 8 0 -3.949966 -0.642261 -0.097964 11 8 0 -2.886608 1.353698 -0.071053 12 1 0 3.283182 -1.248667 -1.448864 13 1 0 3.041371 0.420359 -2.045200 14 1 0 4.240098 0.093489 -0.760649 15 1 0 1.772135 2.032816 -0.692690 16 1 0 3.126232 1.850403 0.456076 17 1 0 1.446109 1.648410 1.028368 18 1 0 3.560732 -0.304227 1.489967 19 1 0 2.751634 -1.774715 0.879474 20 1 0 1.827557 -0.600966 1.869542 21 1 0 0.850826 -0.215788 -1.721727 22 1 0 0.960799 -1.600818 -0.616558 23 1 0 -0.479940 1.080506 -0.130796 24 1 0 -0.821124 -0.943965 1.717088 25 1 0 -1.565527 -0.669726 -1.664868 26 1 0 -1.732462 -1.693199 -0.244641 27 1 0 -4.722810 -0.072182 0.086593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4924691 0.4739715 0.4731271 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9185056880 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) 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) 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) = -556.567033848 A.U. after 15 cycles Convg = 0.3630D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000652428 RMS 0.000101582 Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.22D-01 RLast= 5.65D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00080 0.00234 0.00259 0.00341 0.00419 Eigenvalues --- 0.00548 0.00564 0.00788 0.03548 0.03916 Eigenvalues --- 0.04316 0.04471 0.04559 0.04723 0.04850 Eigenvalues --- 0.05047 0.05331 0.05400 0.05790 0.05810 Eigenvalues --- 0.05843 0.05951 0.06008 0.06205 0.06648 Eigenvalues --- 0.07431 0.08944 0.09327 0.12433 0.13110 Eigenvalues --- 0.14895 0.15173 0.15474 0.15848 0.15999 Eigenvalues --- 0.16001 0.16012 0.16049 0.16096 0.16236 Eigenvalues --- 0.16430 0.17231 0.18464 0.19291 0.21133 Eigenvalues --- 0.22831 0.23807 0.26613 0.27153 0.28501 Eigenvalues --- 0.29858 0.31512 0.32355 0.33186 0.34176 Eigenvalues --- 0.34218 0.34222 0.34288 0.34368 0.34387 Eigenvalues --- 0.34395 0.34419 0.34440 0.34562 0.34575 Eigenvalues --- 0.34843 0.35059 0.35536 0.35726 0.41642 Eigenvalues --- 0.51211 0.59668 0.65175 0.79842 1.00390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.40197 0.28734 0.32310 0.05151 -0.08860 DIIS coeff's: 0.02410 -0.02159 0.02399 -0.01587 -0.00290 DIIS coeff's: 0.02602 0.01384 -0.02291 Cosine: 0.853 > 0.500 Length: 1.200 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00594459 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85199 -0.00007 -0.00021 0.00009 -0.00012 2.85187 R2 2.06198 0.00002 0.00004 0.00000 0.00004 2.06202 R3 2.06181 -0.00001 0.00001 -0.00002 -0.00001 2.06180 R4 2.06169 0.00004 0.00010 -0.00003 0.00007 2.06176 R5 2.85343 0.00001 -0.00033 0.00028 -0.00005 2.85338 R6 2.86109 -0.00012 -0.00029 0.00004 -0.00025 2.86084 R7 2.90037 0.00035 0.00084 -0.00014 0.00070 2.90107 R8 2.06243 -0.00008 -0.00017 0.00006 -0.00011 2.06232 R9 2.06163 0.00005 0.00006 -0.00000 0.00006 2.06169 R10 2.05852 -0.00006 -0.00016 0.00006 -0.00010 2.05842 R11 2.06186 0.00009 0.00005 0.00005 0.00010 2.06196 R12 2.06231 0.00006 0.00001 0.00004 0.00005 2.06236 R13 2.05509 -0.00008 0.00003 -0.00008 -0.00005 2.05504 R14 2.90473 0.00011 0.00016 0.00005 0.00021 2.90495 R15 2.06646 0.00001 0.00008 -0.00006 0.00001 2.06647 R16 2.06723 -0.00001 0.00003 -0.00002 0.00001 2.06724 R17 2.68930 0.00005 -0.00003 -0.00001 -0.00004 2.68926 R18 2.89328 0.00002 -0.00054 0.00045 -0.00010 2.89318 R19 2.06751 0.00006 0.00001 0.00002 0.00003 2.06755 R20 1.83420 0.00007 -0.00007 0.00015 0.00008 1.83428 R21 2.88584 -0.00004 -0.00093 0.00061 -0.00032 2.88551 R22 2.07473 0.00016 0.00057 -0.00027 0.00030 2.07503 R23 2.07220 -0.00000 0.00017 -0.00011 0.00006 2.07226 R24 2.53592 0.00065 0.00085 -0.00014 0.00070 2.53663 R25 2.28373 -0.00020 -0.00022 0.00006 -0.00016 2.28356 R26 1.84801 -0.00021 -0.00054 0.00028 -0.00026 1.84775 A1 1.90087 -0.00001 0.00005 0.00000 0.00004 1.90091 A2 1.90525 -0.00009 -0.00043 0.00017 -0.00027 1.90498 A3 1.89836 0.00009 0.00030 0.00009 0.00038 1.89874 A4 1.92181 0.00002 -0.00004 -0.00004 -0.00009 1.92172 A5 1.91785 -0.00003 0.00003 -0.00010 -0.00008 1.91777 A6 1.91938 0.00001 0.00015 -0.00012 0.00002 1.91940 A7 1.90153 -0.00001 -0.00009 -0.00005 -0.00014 1.90139 A8 1.89379 -0.00006 -0.00038 -0.00003 -0.00041 1.89338 A9 1.88361 -0.00006 -0.00004 -0.00014 -0.00018 1.88343 A10 1.90315 -0.00001 0.00011 0.00008 0.00019 1.90334 A11 1.94616 0.00006 0.00014 0.00044 0.00058 1.94674 A12 1.93456 0.00006 0.00023 -0.00031 -0.00007 1.93449 A13 1.90456 -0.00009 0.00003 -0.00016 -0.00014 1.90441 A14 1.88813 -0.00010 -0.00000 -0.00022 -0.00023 1.88790 A15 1.90320 0.00020 0.00013 0.00044 0.00056 1.90376 A16 1.91571 0.00009 0.00028 -0.00011 0.00015 1.91586 A17 1.93112 -0.00005 -0.00016 -0.00000 -0.00017 1.93095 A18 1.92048 -0.00005 -0.00021 0.00005 -0.00017 1.92031 A19 1.89020 0.00002 -0.00040 0.00060 0.00018 1.89039 A20 1.89342 -0.00009 -0.00074 0.00034 -0.00042 1.89301 A21 1.88716 0.00003 0.00038 -0.00040 -0.00004 1.88713 A22 1.91704 0.00003 0.00052 -0.00031 0.00019 1.91723 A23 1.94293 -0.00002 0.00001 -0.00021 -0.00021 1.94272 A24 1.93169 0.00003 0.00026 0.00003 0.00027 1.93196 A25 2.01732 0.00022 -0.00019 0.00017 -0.00002 2.01729 A26 1.84988 -0.00003 -0.00017 -0.00011 -0.00027 1.84960 A27 1.84352 -0.00003 0.00121 -0.00042 0.00079 1.84432 A28 1.90372 -0.00021 -0.00067 -0.00040 -0.00108 1.90264 A29 1.94971 0.00004 0.00020 0.00070 0.00088 1.95059 A30 1.89376 0.00001 -0.00032 0.00003 -0.00033 1.89343 A31 1.94722 0.00010 -0.00039 0.00104 0.00066 1.94788 A32 1.92333 -0.00006 0.00028 -0.00002 0.00026 1.92359 A33 1.91044 -0.00004 -0.00051 0.00003 -0.00048 1.90996 A34 1.96584 -0.00001 0.00016 0.00001 0.00018 1.96602 A35 1.84994 0.00004 0.00027 -0.00045 -0.00018 1.84976 A36 1.86311 -0.00004 0.00017 -0.00071 -0.00054 1.86257 A37 1.92194 0.00005 0.00048 -0.00043 0.00005 1.92199 A38 1.92500 0.00011 0.00098 -0.00038 0.00060 1.92560 A39 1.93437 -0.00010 0.00035 -0.00026 0.00009 1.93446 A40 1.94708 0.00012 0.00076 0.00002 0.00078 1.94786 A41 1.86392 -0.00000 -0.00029 0.00025 -0.00003 1.86389 A42 1.93167 -0.00009 -0.00014 -0.00035 -0.00048 1.93118 A43 1.85909 -0.00005 -0.00180 0.00076 -0.00105 1.85804 A44 1.94104 0.00004 -0.00032 0.00007 -0.00025 1.94079 A45 2.16271 -0.00004 0.00068 -0.00049 0.00020 2.16291 A46 2.17926 0.00000 -0.00043 0.00040 -0.00003 2.17923 A47 1.87881 0.00001 -0.00082 0.00079 -0.00004 1.87878 D1 -3.07205 -0.00004 -0.00374 -0.00125 -0.00499 -3.07704 D2 1.14116 0.00001 -0.00361 -0.00130 -0.00490 1.13625 D3 -0.95623 -0.00000 -0.00365 -0.00083 -0.00448 -0.96072 D4 -0.97321 -0.00007 -0.00404 -0.00120 -0.00524 -0.97844 D5 -3.04318 -0.00002 -0.00390 -0.00124 -0.00515 -3.04833 D6 1.14261 -0.00003 -0.00394 -0.00078 -0.00473 1.13789 D7 1.12118 -0.00005 -0.00396 -0.00118 -0.00514 1.11604 D8 -0.94880 -0.00001 -0.00382 -0.00123 -0.00505 -0.95385 D9 -3.04619 -0.00002 -0.00386 -0.00077 -0.00463 -3.05082 D10 1.14120 0.00002 0.00014 0.00168 0.00181 1.14301 D11 -0.94232 0.00003 -0.00018 0.00203 0.00185 -0.94046 D12 -3.03079 0.00003 0.00002 0.00185 0.00186 -3.02893 D13 -3.07789 -0.00006 -0.00031 0.00165 0.00135 -3.07654 D14 1.12178 -0.00005 -0.00063 0.00201 0.00138 1.12317 D15 -0.96669 -0.00005 -0.00043 0.00182 0.00140 -0.96530 D16 -0.93598 0.00006 0.00016 0.00161 0.00177 -0.93421 D17 -3.01949 0.00006 -0.00016 0.00197 0.00181 -3.01768 D18 1.17522 0.00006 0.00004 0.00178 0.00182 1.17704 D19 1.08268 0.00005 0.00789 0.00044 0.00833 1.09101 D20 -0.99730 0.00005 0.00795 0.00028 0.00823 -0.98906 D21 -3.09308 0.00005 0.00788 0.00029 0.00817 -3.08492 D22 -0.98628 0.00010 0.00815 0.00048 0.00863 -0.97765 D23 -3.06625 0.00009 0.00821 0.00032 0.00853 -3.05772 D24 1.12115 0.00010 0.00814 0.00033 0.00847 1.12962 D25 -3.13512 -0.00002 0.00775 0.00007 0.00782 -3.12730 D26 1.06809 -0.00002 0.00781 -0.00008 0.00772 1.07581 D27 -1.02770 -0.00002 0.00773 -0.00007 0.00766 -1.02004 D28 -2.81640 0.00009 0.00196 -0.00196 -0.00000 -2.81640 D29 -0.70564 -0.00006 0.00085 -0.00244 -0.00159 -0.70722 D30 1.30188 -0.00008 0.00092 -0.00265 -0.00173 1.30015 D31 -0.72858 0.00008 0.00191 -0.00185 0.00006 -0.72852 D32 1.38218 -0.00007 0.00080 -0.00233 -0.00153 1.38065 D33 -2.89349 -0.00009 0.00087 -0.00254 -0.00167 -2.89516 D34 1.39524 0.00016 0.00232 -0.00167 0.00065 1.39588 D35 -2.77719 0.00001 0.00121 -0.00215 -0.00094 -2.77813 D36 -0.76967 -0.00001 0.00127 -0.00235 -0.00108 -0.77075 D37 -0.90326 -0.00012 -0.00265 -0.00128 -0.00393 -0.90719 D38 -3.10062 -0.00014 -0.00280 -0.00205 -0.00485 -3.10546 D39 1.13867 -0.00004 -0.00286 -0.00120 -0.00406 1.13461 D40 -2.98467 -0.00006 -0.00182 -0.00096 -0.00276 -2.98743 D41 1.10116 -0.00008 -0.00197 -0.00172 -0.00368 1.09748 D42 -0.94274 0.00002 -0.00203 -0.00087 -0.00289 -0.94563 D43 1.20512 0.00003 -0.00101 -0.00117 -0.00219 1.20294 D44 -0.99223 0.00001 -0.00116 -0.00194 -0.00310 -0.99534 D45 -3.03613 0.00011 -0.00122 -0.00108 -0.00231 -3.03845 D46 -1.77190 0.00008 0.00250 0.00400 0.00649 -1.76541 D47 0.40184 0.00008 0.00268 0.00479 0.00748 0.40932 D48 2.43303 0.00005 0.00315 0.00367 0.00681 2.43985 D49 -2.82550 0.00010 0.00264 0.00044 0.00308 -2.82241 D50 -0.76505 0.00010 0.00313 0.00035 0.00348 -0.76157 D51 1.30346 0.00005 0.00157 0.00115 0.00273 1.30619 D52 1.27089 0.00002 0.00280 -0.00091 0.00188 1.27278 D53 -2.95185 0.00002 0.00328 -0.00101 0.00228 -2.94957 D54 -0.88334 -0.00003 0.00172 -0.00020 0.00153 -0.88181 D55 -0.75242 -0.00000 0.00228 0.00006 0.00234 -0.75009 D56 1.30802 0.00001 0.00277 -0.00003 0.00273 1.31075 D57 -2.90665 -0.00004 0.00121 0.00077 0.00198 -2.90467 D58 -2.59273 -0.00019 -0.01457 0.00502 -0.00955 -2.60228 D59 0.56771 0.00008 -0.01094 0.00550 -0.00544 0.56227 D60 1.58720 -0.00013 -0.01538 0.00540 -0.00998 1.57722 D61 -1.53555 0.00014 -0.01175 0.00588 -0.00587 -1.54142 D62 -0.42957 -0.00002 -0.01301 0.00454 -0.00847 -0.43804 D63 2.73087 0.00024 -0.00938 0.00501 -0.00436 2.72651 D64 -3.09313 0.00019 0.00336 -0.00061 0.00275 -3.09038 D65 0.02940 -0.00008 -0.00030 -0.00111 -0.00140 0.02799 Item Value Threshold Converged? Maximum Force 0.000652 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.027603 0.010000 NO RMS Displacement 0.005946 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509143 0.000000 3 C 2.456995 1.509944 0.000000 4 C 2.453150 1.513889 2.462571 0.000000 5 C 2.461594 1.535179 2.517702 2.510402 0.000000 6 C 3.853595 2.599602 2.927432 3.276499 1.537231 7 O 4.433072 2.971845 3.209471 2.991795 2.449343 8 C 4.956934 3.925022 4.393551 4.577106 2.516631 9 C 6.229802 5.089659 5.195080 5.725383 3.843852 10 O 7.315017 6.201439 6.452495 6.692117 4.869774 11 O 6.441377 5.266535 5.018909 6.003554 4.246936 12 H 1.091172 2.129728 3.403546 2.714359 2.631323 13 H 1.091056 2.132620 2.648488 3.402776 2.721160 14 H 1.091035 2.128038 2.708586 2.624933 3.412848 15 H 2.726892 2.133111 1.091333 3.410653 2.694676 16 H 2.616001 2.120742 1.090999 2.708149 3.446405 17 H 3.401112 2.131101 1.089267 2.645931 2.806037 18 H 2.684350 2.126126 2.641578 1.091143 3.446347 19 H 2.637761 2.128214 3.403953 1.091355 2.739703 20 H 3.391511 2.121027 2.710155 1.087479 2.706742 21 H 2.482630 2.115796 2.869526 3.395089 1.093529 22 H 2.762067 2.112050 3.411697 2.566362 1.093938 23 H 4.095167 2.889554 2.658618 3.797944 2.163158 24 H 5.064965 3.676755 4.126517 3.496374 2.962049 25 H 4.882877 4.138814 4.666308 5.033801 2.647097 26 H 5.308746 4.308431 5.031538 4.672458 2.903767 27 H 8.093167 6.941304 7.030445 7.452390 5.674493 6 7 8 9 10 6 C 0.000000 7 O 1.423094 0.000000 8 C 1.531006 2.459043 0.000000 9 C 2.509952 3.078913 1.526948 0.000000 10 O 3.630946 3.996840 2.369763 1.342325 0.000000 11 O 2.846296 3.360570 2.418981 1.208410 2.261948 12 H 4.150164 4.734739 5.027733 6.438509 7.386907 13 H 4.026252 4.871331 5.007836 6.194550 7.328250 14 H 4.691635 5.060813 5.917934 7.135384 8.251358 15 H 3.047448 3.708420 4.329752 5.030929 6.340307 16 H 3.988489 4.107113 5.468603 6.271464 7.525824 17 H 2.655241 2.564074 4.159839 4.739296 5.975904 18 H 4.211941 3.865285 5.593113 6.671785 7.690424 19 H 3.706706 3.504493 4.757055 6.057393 6.883826 20 H 2.932248 2.214673 4.228001 5.198300 6.111380 21 H 2.157353 3.371518 2.765365 4.034264 5.081150 22 H 2.192403 2.810873 2.759943 4.239977 5.034853 23 H 1.094098 2.019833 2.122429 2.568865 3.874951 24 H 1.979343 0.970659 2.443425 3.030507 3.644499 25 H 2.178455 3.394518 1.098056 2.122764 2.848720 26 H 2.186962 2.688032 1.096593 2.171409 2.459412 27 H 4.344130 4.633974 3.216277 1.885112 0.977789 11 12 13 14 15 11 O 0.000000 12 H 6.837390 0.000000 13 H 6.312223 1.788738 0.000000 14 H 7.265674 1.786250 1.787176 0.000000 15 H 4.742211 3.692778 2.460411 3.137071 0.000000 16 H 6.052301 3.639108 2.884453 2.405933 1.785151 17 H 4.477611 4.231565 3.675998 3.661878 1.793151 18 H 6.831446 3.101307 3.649917 2.391153 3.661426 19 H 6.523363 2.437659 3.663315 2.894485 4.233626 20 H 5.457600 3.676428 4.223608 3.639233 3.677402 21 H 4.374215 2.661156 2.300510 3.536220 2.637966 22 H 4.882578 2.493152 3.229344 3.695838 3.723932 23 H 2.421183 4.618955 4.060386 4.860285 2.506344 24 H 3.574519 5.190136 5.559410 5.731118 4.627293 25 H 2.896898 4.889978 4.741893 5.922549 4.398513 26 H 3.261841 5.183217 5.520207 6.260172 5.134147 27 H 2.330362 8.239388 8.059258 9.004872 6.866693 16 17 18 19 20 16 H 0.000000 17 H 1.786251 0.000000 18 H 2.426065 2.908166 0.000000 19 H 3.666584 3.668357 1.786151 0.000000 20 H 3.120337 2.436725 1.798790 1.792326 0.000000 21 H 3.766159 3.376442 4.204102 3.581262 3.738574 22 H 4.214094 3.676828 3.591650 2.345591 2.811912 23 H 3.732112 2.318026 4.562363 4.431506 3.483023 24 H 5.003000 3.519081 4.432375 3.768598 2.672743 25 H 5.730230 4.659012 6.029864 5.138315 4.897163 26 H 6.057949 4.789359 5.746282 4.638404 4.283352 27 H 8.091831 6.479317 8.410108 7.723693 6.817728 21 22 23 24 25 21 H 0.000000 22 H 1.775128 0.000000 23 H 2.445638 3.082764 0.000000 24 H 3.889939 3.005532 2.763651 0.000000 25 H 2.455562 2.890192 2.568900 3.474370 0.000000 26 H 3.321736 2.725341 3.045436 2.289510 1.757989 27 H 5.856103 5.931658 4.402445 4.333477 3.655305 26 27 26 H 0.000000 27 H 3.418271 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.269403 -0.269671 -1.160751 2 7 0 2.212193 0.018202 -0.122990 3 6 0 2.126520 1.510811 0.088457 4 6 0 2.622386 -0.642228 1.176023 5 6 0 0.882497 -0.556250 -0.631604 6 6 0 -0.382267 0.003008 0.039724 7 8 0 -0.302220 -0.078418 1.458230 8 6 0 -1.628263 -0.687707 -0.520980 9 6 0 -2.875100 0.140305 -0.218717 10 8 0 -3.953498 -0.644246 -0.065823 11 8 0 -2.883886 1.346909 -0.153254 12 1 0 3.285349 -1.342123 -1.361372 13 1 0 3.033550 0.279220 -2.073710 14 1 0 4.238104 0.049788 -0.773553 15 1 0 1.766958 1.981542 -0.828132 16 1 0 3.126013 1.878844 0.324773 17 1 0 1.448532 1.714790 0.916242 18 1 0 3.561011 -0.194730 1.506660 19 1 0 2.764846 -1.708434 0.991727 20 1 0 1.829802 -0.480414 1.902822 21 1 0 0.847106 -0.331564 -1.701216 22 1 0 0.962080 -1.640188 -0.507330 23 1 0 -0.479316 1.067000 -0.195970 24 1 0 -0.816146 -0.836942 1.778699 25 1 0 -1.565629 -0.779645 -1.613386 26 1 0 -1.736087 -1.706218 -0.129159 27 1 0 -4.725746 -0.061918 0.077702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4905073 0.4737693 0.4729747 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.8181407587 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) 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) 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) = -556.567029808 A.U. after 12 cycles Convg = 0.5458D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000346890 RMS 0.000048682 Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.42D-01 RLast= 3.91D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00121 0.00197 0.00242 0.00314 0.00394 Eigenvalues --- 0.00506 0.00570 0.00724 0.03569 0.03759 Eigenvalues --- 0.03935 0.04455 0.04499 0.04713 0.04853 Eigenvalues --- 0.05029 0.05313 0.05352 0.05762 0.05811 Eigenvalues --- 0.05834 0.05953 0.05993 0.06061 0.06511 Eigenvalues --- 0.07323 0.08964 0.09250 0.12611 0.12963 Eigenvalues --- 0.15021 0.15227 0.15485 0.15852 0.15963 Eigenvalues --- 0.16001 0.16008 0.16033 0.16116 0.16238 Eigenvalues --- 0.16516 0.17036 0.18451 0.19283 0.21116 Eigenvalues --- 0.22882 0.24055 0.26550 0.27128 0.28434 Eigenvalues --- 0.30015 0.31625 0.32541 0.33169 0.34145 Eigenvalues --- 0.34188 0.34246 0.34280 0.34386 0.34393 Eigenvalues --- 0.34394 0.34421 0.34470 0.34522 0.34584 Eigenvalues --- 0.34816 0.34953 0.35608 0.35781 0.41691 Eigenvalues --- 0.51178 0.58317 0.65009 0.78174 1.00375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.97040 -0.17138 0.23104 -0.08505 0.12348 DIIS coeff's: -0.06408 -0.00052 -0.03505 0.02120 -0.01226 DIIS coeff's: 0.00078 0.03129 0.02317 -0.03301 Cosine: 0.527 > 0.500 Length: 1.012 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00429434 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85187 -0.00008 -0.00006 -0.00004 -0.00010 2.85177 R2 2.06202 -0.00001 0.00002 -0.00006 -0.00004 2.06198 R3 2.06180 -0.00001 0.00000 -0.00004 -0.00003 2.06176 R4 2.06176 0.00005 0.00000 0.00013 0.00013 2.06189 R5 2.85338 -0.00005 -0.00028 0.00026 -0.00001 2.85337 R6 2.86084 0.00006 -0.00017 0.00031 0.00014 2.86098 R7 2.90107 0.00012 -0.00026 0.00018 -0.00009 2.90098 R8 2.06232 -0.00004 -0.00002 -0.00011 -0.00012 2.06220 R9 2.06169 -0.00002 -0.00000 -0.00009 -0.00009 2.06160 R10 2.05842 -0.00005 -0.00005 -0.00010 -0.00015 2.05827 R11 2.06196 0.00003 0.00002 0.00002 0.00004 2.06200 R12 2.06236 0.00002 -0.00001 0.00014 0.00013 2.06249 R13 2.05504 0.00001 0.00001 0.00005 0.00006 2.05509 R14 2.90495 0.00001 0.00001 -0.00002 -0.00001 2.90494 R15 2.06647 0.00001 0.00005 -0.00003 0.00002 2.06649 R16 2.06724 -0.00000 0.00004 0.00004 0.00008 2.06732 R17 2.68926 -0.00002 -0.00004 -0.00006 -0.00010 2.68916 R18 2.89318 0.00003 -0.00029 0.00051 0.00022 2.89340 R19 2.06755 0.00003 -0.00001 -0.00002 -0.00002 2.06752 R20 1.83428 0.00003 -0.00003 0.00014 0.00011 1.83439 R21 2.88551 0.00001 -0.00039 0.00052 0.00013 2.88564 R22 2.07503 0.00009 0.00021 -0.00008 0.00013 2.07515 R23 2.07226 0.00000 0.00009 -0.00014 -0.00005 2.07221 R24 2.53663 0.00035 -0.00014 -0.00007 -0.00021 2.53641 R25 2.28356 -0.00008 -0.00000 0.00003 0.00002 2.28359 R26 1.84775 -0.00011 -0.00014 0.00022 0.00008 1.84783 A1 1.90091 0.00001 -0.00004 0.00008 0.00003 1.90094 A2 1.90498 -0.00003 -0.00018 -0.00014 -0.00033 1.90466 A3 1.89874 0.00000 0.00001 -0.00002 -0.00003 1.89871 A4 1.92172 -0.00001 0.00004 -0.00020 -0.00016 1.92156 A5 1.91777 0.00002 0.00009 0.00036 0.00044 1.91821 A6 1.91940 0.00001 0.00013 -0.00008 0.00004 1.91945 A7 1.90139 -0.00002 -0.00005 -0.00027 -0.00032 1.90107 A8 1.89338 -0.00003 -0.00005 -0.00012 -0.00017 1.89321 A9 1.88343 0.00002 -0.00012 0.00014 0.00002 1.88345 A10 1.90334 0.00004 0.00010 0.00026 0.00036 1.90371 A11 1.94674 -0.00001 -0.00025 0.00016 -0.00009 1.94664 A12 1.93449 0.00000 0.00037 -0.00018 0.00019 1.93467 A13 1.90441 -0.00003 -0.00010 -0.00019 -0.00030 1.90412 A14 1.88790 -0.00006 -0.00011 -0.00027 -0.00039 1.88751 A15 1.90376 0.00003 0.00011 0.00018 0.00029 1.90405 A16 1.91586 0.00004 0.00021 0.00011 0.00031 1.91616 A17 1.93095 -0.00000 0.00001 -0.00001 -0.00000 1.93095 A18 1.92031 0.00001 -0.00007 0.00016 0.00008 1.92039 A19 1.89039 0.00001 -0.00028 0.00041 0.00011 1.89050 A20 1.89301 -0.00000 -0.00027 0.00025 -0.00004 1.89296 A21 1.88713 0.00008 0.00037 0.00007 0.00042 1.88755 A22 1.91723 -0.00001 0.00020 -0.00029 -0.00011 1.91712 A23 1.94272 -0.00005 0.00025 -0.00027 -0.00003 1.94269 A24 1.93196 -0.00002 -0.00018 -0.00013 -0.00033 1.93164 A25 2.01729 -0.00003 0.00012 -0.00012 0.00001 2.01730 A26 1.84960 0.00004 -0.00011 -0.00023 -0.00033 1.84927 A27 1.84432 0.00000 0.00014 0.00047 0.00062 1.84494 A28 1.90264 -0.00008 0.00006 -0.00093 -0.00090 1.90174 A29 1.95059 0.00008 0.00001 0.00092 0.00091 1.95150 A30 1.89343 -0.00001 -0.00018 -0.00014 -0.00036 1.89306 A31 1.94788 0.00002 0.00008 0.00129 0.00138 1.94926 A32 1.92359 0.00001 -0.00022 0.00064 0.00041 1.92400 A33 1.90996 -0.00003 0.00012 -0.00021 -0.00009 1.90987 A34 1.96602 0.00003 -0.00002 0.00030 0.00029 1.96631 A35 1.84976 0.00001 -0.00029 -0.00065 -0.00094 1.84882 A36 1.86257 -0.00005 0.00033 -0.00157 -0.00124 1.86133 A37 1.92199 0.00001 0.00018 -0.00036 -0.00018 1.92181 A38 1.92560 0.00002 0.00001 -0.00082 -0.00080 1.92480 A39 1.93446 -0.00004 0.00018 -0.00010 0.00007 1.93453 A40 1.94786 0.00008 0.00009 0.00052 0.00061 1.94847 A41 1.86389 -0.00002 0.00007 -0.00012 -0.00005 1.86383 A42 1.93118 -0.00002 0.00018 -0.00007 0.00012 1.93130 A43 1.85804 -0.00003 -0.00055 0.00061 0.00006 1.85810 A44 1.94079 0.00002 -0.00001 0.00039 0.00039 1.94118 A45 2.16291 -0.00002 0.00024 -0.00077 -0.00054 2.16237 A46 2.17923 -0.00001 -0.00025 0.00039 0.00014 2.17937 A47 1.87878 -0.00001 -0.00071 0.00052 -0.00018 1.87859 D1 -3.07704 0.00003 -0.00132 0.00162 0.00030 -3.07674 D2 1.13625 0.00001 -0.00139 0.00153 0.00015 1.13640 D3 -0.96072 0.00001 -0.00173 0.00174 0.00001 -0.96070 D4 -0.97844 0.00001 -0.00143 0.00135 -0.00007 -0.97852 D5 -3.04833 -0.00001 -0.00149 0.00126 -0.00023 -3.04856 D6 1.13789 -0.00001 -0.00183 0.00147 -0.00036 1.13752 D7 1.11604 -0.00000 -0.00139 0.00116 -0.00023 1.11581 D8 -0.95385 -0.00002 -0.00146 0.00107 -0.00039 -0.95423 D9 -3.05082 -0.00001 -0.00180 0.00128 -0.00052 -3.05134 D10 1.14301 0.00001 0.00063 0.00029 0.00092 1.14393 D11 -0.94046 0.00001 0.00053 0.00042 0.00095 -0.93952 D12 -3.02893 0.00001 0.00064 0.00027 0.00091 -3.02801 D13 -3.07654 -0.00002 0.00060 0.00014 0.00074 -3.07581 D14 1.12317 -0.00002 0.00050 0.00027 0.00076 1.12393 D15 -0.96530 -0.00002 0.00061 0.00012 0.00073 -0.96457 D16 -0.93421 0.00001 0.00097 0.00019 0.00116 -0.93305 D17 -3.01768 0.00001 0.00086 0.00032 0.00119 -3.01650 D18 1.17704 0.00001 0.00098 0.00018 0.00115 1.17819 D19 1.09101 0.00000 0.00304 0.00009 0.00314 1.09414 D20 -0.98906 0.00001 0.00317 0.00007 0.00323 -0.98583 D21 -3.08492 -0.00001 0.00337 0.00004 0.00341 -3.08151 D22 -0.97765 0.00002 0.00307 0.00034 0.00341 -0.97423 D23 -3.05772 0.00003 0.00320 0.00031 0.00351 -3.05420 D24 1.12962 0.00002 0.00340 0.00028 0.00368 1.13330 D25 -3.12730 0.00001 0.00307 0.00009 0.00316 -3.12414 D26 1.07581 0.00002 0.00320 0.00006 0.00326 1.07907 D27 -1.02004 0.00000 0.00340 0.00003 0.00343 -1.01661 D28 -2.81640 0.00007 0.00019 -0.00153 -0.00134 -2.81774 D29 -0.70722 -0.00002 0.00024 -0.00296 -0.00271 -0.70994 D30 1.30015 -0.00002 0.00001 -0.00300 -0.00299 1.29716 D31 -0.72852 0.00005 -0.00010 -0.00168 -0.00177 -0.73030 D32 1.38065 -0.00004 -0.00005 -0.00310 -0.00315 1.37750 D33 -2.89516 -0.00004 -0.00028 -0.00315 -0.00343 -2.89859 D34 1.39588 0.00009 0.00012 -0.00136 -0.00125 1.39464 D35 -2.77813 -0.00000 0.00017 -0.00279 -0.00262 -2.78075 D36 -0.77075 -0.00000 -0.00006 -0.00284 -0.00290 -0.77365 D37 -0.90719 -0.00001 -0.00116 -0.00095 -0.00211 -0.90930 D38 -3.10546 -0.00007 -0.00105 -0.00278 -0.00383 -3.10929 D39 1.13461 -0.00001 -0.00139 -0.00112 -0.00251 1.13210 D40 -2.98743 0.00002 -0.00116 0.00012 -0.00103 -2.98846 D41 1.09748 -0.00005 -0.00105 -0.00171 -0.00275 1.09473 D42 -0.94563 0.00002 -0.00139 -0.00005 -0.00142 -0.94705 D43 1.20294 0.00004 -0.00087 0.00033 -0.00055 1.20238 D44 -0.99534 -0.00003 -0.00075 -0.00150 -0.00227 -0.99761 D45 -3.03845 0.00004 -0.00109 0.00016 -0.00095 -3.03940 D46 -1.76541 0.00004 0.00515 0.00595 0.01108 -1.75433 D47 0.40932 0.00009 0.00488 0.00803 0.01293 0.42225 D48 2.43985 0.00006 0.00512 0.00590 0.01102 2.45086 D49 -2.82241 0.00008 0.00301 0.00197 0.00498 -2.81744 D50 -0.76157 0.00005 0.00322 0.00125 0.00446 -0.75712 D51 1.30619 0.00004 0.00269 0.00229 0.00497 1.31116 D52 1.27278 0.00003 0.00306 -0.00044 0.00262 1.27540 D53 -2.94957 -0.00000 0.00327 -0.00117 0.00210 -2.94747 D54 -0.88181 -0.00002 0.00274 -0.00013 0.00262 -0.87919 D55 -0.75009 0.00003 0.00322 0.00115 0.00436 -0.74572 D56 1.31075 -0.00000 0.00342 0.00042 0.00384 1.31460 D57 -2.90467 -0.00001 0.00289 0.00146 0.00436 -2.90031 D58 -2.60228 -0.00006 -0.00606 0.00706 0.00099 -2.60128 D59 0.56227 0.00002 -0.00502 0.00673 0.00171 0.56398 D60 1.57722 -0.00002 -0.00632 0.00771 0.00139 1.57861 D61 -1.54142 0.00006 -0.00528 0.00739 0.00211 -1.53931 D62 -0.43804 0.00004 -0.00580 0.00709 0.00129 -0.43675 D63 2.72651 0.00012 -0.00476 0.00677 0.00201 2.72852 D64 -3.09038 0.00007 0.00059 -0.00067 -0.00008 -3.09046 D65 0.02799 -0.00001 -0.00046 -0.00035 -0.00081 0.02718 Item Value Threshold Converged? Maximum Force 0.000347 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.020247 0.010000 NO RMS Displacement 0.004294 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509092 0.000000 3 C 2.456666 1.509937 0.000000 4 C 2.453016 1.513964 2.462946 0.000000 5 C 2.461533 1.535134 2.517578 2.510587 0.000000 6 C 3.853750 2.599566 2.928061 3.275961 1.537227 7 O 4.435193 2.974380 3.214194 2.993369 2.450440 8 C 4.957020 3.925410 4.393004 4.578914 2.517088 9 C 6.227655 5.088073 5.191530 5.726236 3.842926 10 O 7.314934 6.201652 6.450041 6.695296 4.870414 11 O 6.435741 5.261937 5.012116 6.001653 4.243705 12 H 1.091152 2.129690 3.403289 2.714268 2.631287 13 H 1.091037 2.132321 2.647817 3.402541 2.720643 14 H 1.091104 2.128025 2.708090 2.624916 3.412856 15 H 2.726692 2.132840 1.091268 3.410732 2.693735 16 H 2.614807 2.120415 1.090950 2.708605 3.446008 17 H 3.400873 2.131247 1.089189 2.646270 2.806665 18 H 2.685841 2.126292 2.640572 1.091166 3.446524 19 H 2.636075 2.128298 3.404138 1.091422 2.741485 20 H 3.391542 2.121426 2.712781 1.087509 2.705765 21 H 2.483339 2.115513 2.867547 3.395480 1.093537 22 H 2.760954 2.112515 3.412327 2.568364 1.093980 23 H 4.095135 2.888317 2.657229 3.795466 2.163076 24 H 5.060655 3.673883 4.128520 3.491835 2.958273 25 H 4.880942 4.137376 4.663939 5.033808 2.646076 26 H 5.312644 4.312451 5.034152 4.678357 2.907168 27 H 8.091606 6.940226 7.026287 7.454578 5.674231 6 7 8 9 10 6 C 0.000000 7 O 1.423040 0.000000 8 C 1.531124 2.459335 0.000000 9 C 2.509408 3.080006 1.527017 0.000000 10 O 3.630445 3.997065 2.370043 1.342212 0.000000 11 O 2.845331 3.362845 2.418712 1.208423 2.261938 12 H 4.150045 4.735752 5.028368 6.437600 7.388498 13 H 4.026430 4.873521 5.006621 6.190511 7.325822 14 H 4.691718 5.063322 5.918157 7.133154 8.251327 15 H 3.047672 3.712360 4.327218 5.024668 6.334712 16 H 3.989039 4.112141 5.468171 6.268077 7.523681 17 H 2.656615 2.570149 4.160526 4.737245 5.974604 18 H 4.210517 3.865828 5.593931 6.670734 7.691836 19 H 3.708303 3.507361 4.762097 6.062177 6.891776 20 H 2.930600 2.215193 4.228580 5.199010 6.113648 21 H 2.156694 3.371898 2.763803 4.030147 5.078806 22 H 2.193078 2.812702 2.762294 4.242166 5.039297 23 H 1.094085 2.019080 2.121582 2.565119 3.871147 24 H 1.979221 0.970718 2.446389 3.040807 3.653946 25 H 2.178662 3.394657 1.098124 2.122833 2.849652 26 H 2.187478 2.687959 1.096565 2.171536 2.459702 27 H 4.343287 4.634375 3.216445 1.884922 0.977831 11 12 13 14 15 11 O 0.000000 12 H 6.833141 0.000000 13 H 6.304626 1.788605 0.000000 14 H 7.259645 1.786566 1.787246 0.000000 15 H 4.732557 3.692380 2.459875 3.136965 0.000000 16 H 6.045476 3.638099 2.882894 2.404460 1.785250 17 H 4.472792 4.231540 3.675501 3.661175 1.793032 18 H 6.826981 3.103530 3.650975 2.392980 3.660800 19 H 6.525092 2.436018 3.661883 2.892162 4.233508 20 H 5.456948 3.675492 4.223668 3.640022 3.679146 21 H 4.367038 2.662937 2.300260 3.536652 2.634638 22 H 4.882509 2.491544 3.227171 3.695420 3.723028 23 H 2.416162 4.619011 4.061110 4.859601 2.505907 24 H 3.587541 5.183570 5.556007 5.727326 4.629247 25 H 2.895848 4.888701 4.738617 5.920651 4.394219 26 H 3.261995 5.187778 5.522342 6.264545 5.134320 27 H 2.330220 8.239767 8.055158 9.003179 6.859187 16 17 18 19 20 16 H 0.000000 17 H 1.786197 0.000000 18 H 2.425356 2.905804 0.000000 19 H 3.665801 3.669458 1.786152 0.000000 20 H 3.123919 2.439870 1.798813 1.792204 0.000000 21 H 3.764003 3.374992 4.204615 3.583483 3.737691 22 H 4.214402 3.678961 3.593982 2.349387 2.812411 23 H 3.730679 2.316007 4.558378 4.431325 3.479849 24 H 5.005015 3.524353 4.427670 3.764175 2.667840 25 H 5.727604 4.658212 6.029178 5.141207 4.896188 26 H 6.061039 4.792748 5.751566 4.648163 4.286865 27 H 8.087854 6.476437 8.410094 7.730845 6.819556 21 22 23 24 25 21 H 0.000000 22 H 1.774937 0.000000 23 H 2.445251 3.083217 0.000000 24 H 3.886523 3.000613 2.765458 0.000000 25 H 2.452624 2.889997 2.569632 3.475453 0.000000 26 H 3.323406 2.731543 3.044717 2.289452 1.758058 27 H 5.852443 5.935488 4.397728 4.344918 3.655982 26 27 26 H 0.000000 27 H 3.418612 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.268136 0.006597 -1.192585 2 7 0 2.211592 0.047109 -0.115816 3 6 0 2.123932 1.451583 0.431614 4 6 0 2.624453 -0.892765 0.996960 5 6 0 0.882274 -0.397720 -0.741657 6 6 0 -0.382542 -0.011001 0.041769 7 8 0 -0.303094 -0.418494 1.402901 8 6 0 -1.628890 -0.551930 -0.664171 9 6 0 -2.874111 0.188096 -0.180880 10 8 0 -3.954669 -0.607503 -0.211657 11 8 0 -2.879641 1.347999 0.158059 12 1 0 3.285520 -0.991251 -1.633732 13 1 0 3.030022 0.749569 -1.955249 14 1 0 4.236719 0.230994 -0.743140 15 1 0 1.761771 2.118489 -0.352568 16 1 0 3.123415 1.757452 0.744108 17 1 0 1.447372 1.459716 1.285155 18 1 0 3.561088 -0.529488 1.422857 19 1 0 2.771674 -1.887394 0.572413 20 1 0 1.831148 -0.906326 1.740706 21 1 0 0.844456 0.068539 -1.730088 22 1 0 0.964213 -1.480769 -0.872357 23 1 0 -0.480566 1.078536 0.059738 24 1 0 -0.808282 -1.236568 1.536441 25 1 0 -1.564766 -0.390453 -1.748463 26 1 0 -1.739844 -1.632897 -0.517021 27 1 0 -4.725370 -0.071094 0.061178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4879208 0.4739202 0.4731297 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.7993161505 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) 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) 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) = -556.567029544 A.U. after 14 cycles Convg = 0.6395D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000373060 RMS 0.000069341 Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.17D-02 RLast= 2.81D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00108 0.00166 0.00277 0.00301 0.00377 Eigenvalues --- 0.00502 0.00573 0.00934 0.03591 0.03941 Eigenvalues --- 0.03984 0.04513 0.04609 0.04734 0.04854 Eigenvalues --- 0.05016 0.05413 0.05488 0.05756 0.05804 Eigenvalues --- 0.05886 0.05959 0.06006 0.06105 0.06830 Eigenvalues --- 0.07586 0.08985 0.09424 0.12755 0.13054 Eigenvalues --- 0.15122 0.15367 0.15576 0.15936 0.15979 Eigenvalues --- 0.16001 0.16018 0.16040 0.16238 0.16407 Eigenvalues --- 0.16820 0.17586 0.19064 0.19413 0.21152 Eigenvalues --- 0.23696 0.24398 0.26691 0.27122 0.28703 Eigenvalues --- 0.30420 0.31760 0.33150 0.33226 0.34153 Eigenvalues --- 0.34211 0.34252 0.34342 0.34389 0.34393 Eigenvalues --- 0.34400 0.34464 0.34512 0.34543 0.34605 Eigenvalues --- 0.34826 0.35021 0.35795 0.37692 0.41638 Eigenvalues --- 0.51401 0.60426 0.65285 0.83774 1.00305 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.67542 0.55586 -0.16563 0.21583 -0.26703 DIIS coeff's: 0.05034 -0.09363 0.06574 -0.06870 0.00462 DIIS coeff's: 0.00836 0.00135 0.02088 0.02907 -0.03247 Cosine: 0.579 > 0.500 Length: 1.000 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00278115 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85177 -0.00004 0.00012 -0.00005 0.00007 2.85184 R2 2.06198 0.00003 0.00000 0.00003 0.00003 2.06201 R3 2.06176 0.00005 0.00001 0.00001 0.00002 2.06178 R4 2.06189 -0.00003 -0.00008 0.00006 -0.00001 2.06187 R5 2.85337 -0.00008 -0.00008 0.00005 -0.00003 2.85334 R6 2.86098 -0.00016 -0.00017 -0.00004 -0.00022 2.86076 R7 2.90098 0.00020 -0.00052 0.00026 -0.00026 2.90072 R8 2.06220 0.00001 0.00006 -0.00010 -0.00004 2.06216 R9 2.06160 0.00003 0.00001 -0.00004 -0.00003 2.06157 R10 2.05827 0.00005 0.00007 -0.00007 -0.00000 2.05827 R11 2.06200 -0.00001 -0.00002 0.00001 -0.00001 2.06200 R12 2.06249 -0.00002 -0.00006 0.00017 0.00011 2.06260 R13 2.05509 -0.00012 -0.00007 -0.00006 -0.00013 2.05497 R14 2.90494 0.00008 -0.00003 -0.00002 -0.00005 2.90488 R15 2.06649 0.00005 -0.00001 0.00008 0.00007 2.06655 R16 2.06732 -0.00002 0.00004 -0.00002 0.00002 2.06734 R17 2.68916 -0.00006 0.00002 -0.00009 -0.00007 2.68909 R18 2.89340 0.00006 -0.00015 0.00040 0.00025 2.89366 R19 2.06752 0.00007 -0.00003 0.00014 0.00011 2.06763 R20 1.83439 -0.00000 -0.00004 0.00009 0.00005 1.83444 R21 2.88564 0.00000 -0.00009 0.00037 0.00028 2.88592 R22 2.07515 0.00001 -0.00005 0.00004 -0.00001 2.07515 R23 2.07221 -0.00000 0.00005 -0.00019 -0.00014 2.07207 R24 2.53641 0.00037 -0.00066 0.00020 -0.00046 2.53595 R25 2.28359 -0.00005 0.00013 -0.00007 0.00006 2.28365 R26 1.84783 -0.00012 0.00008 0.00013 0.00021 1.84804 A1 1.90094 0.00004 -0.00016 0.00025 0.00008 1.90102 A2 1.90466 0.00005 0.00009 -0.00020 -0.00011 1.90455 A3 1.89871 0.00002 -0.00005 0.00002 -0.00004 1.89867 A4 1.92156 -0.00004 0.00015 -0.00029 -0.00015 1.92141 A5 1.91821 -0.00004 -0.00004 0.00013 0.00008 1.91829 A6 1.91945 -0.00002 0.00005 0.00009 0.00014 1.91958 A7 1.90107 0.00008 -0.00008 0.00021 0.00013 1.90120 A8 1.89321 -0.00004 -0.00011 -0.00002 -0.00013 1.89308 A9 1.88345 -0.00007 -0.00009 -0.00012 -0.00021 1.88325 A10 1.90371 -0.00008 -0.00008 -0.00007 -0.00015 1.90356 A11 1.94664 -0.00000 -0.00014 0.00007 -0.00007 1.94657 A12 1.93467 0.00011 0.00049 -0.00007 0.00043 1.93510 A13 1.90412 0.00005 -0.00004 -0.00012 -0.00018 1.90394 A14 1.88751 0.00001 0.00002 -0.00021 -0.00020 1.88732 A15 1.90405 -0.00006 0.00021 -0.00040 -0.00020 1.90385 A16 1.91616 0.00001 -0.00001 0.00058 0.00057 1.91673 A17 1.93095 -0.00002 0.00003 -0.00017 -0.00014 1.93081 A18 1.92039 0.00001 -0.00016 0.00031 0.00014 1.92054 A19 1.89050 -0.00012 -0.00012 -0.00030 -0.00043 1.89007 A20 1.89296 -0.00006 -0.00017 0.00021 0.00003 1.89299 A21 1.88755 -0.00005 0.00006 -0.00006 -0.00001 1.88754 A22 1.91712 0.00008 0.00012 0.00003 0.00014 1.91725 A23 1.94269 0.00002 0.00047 -0.00043 0.00004 1.94273 A24 1.93164 0.00013 -0.00031 0.00053 0.00021 1.93185 A25 2.01730 0.00017 0.00070 -0.00034 0.00037 2.01767 A26 1.84927 -0.00004 -0.00000 -0.00005 -0.00004 1.84923 A27 1.84494 -0.00004 -0.00027 0.00026 -0.00000 1.84493 A28 1.90174 -0.00006 0.00031 -0.00046 -0.00017 1.90157 A29 1.95150 -0.00006 -0.00059 0.00063 0.00003 1.95153 A30 1.89306 0.00002 -0.00012 -0.00006 -0.00022 1.89285 A31 1.94926 0.00008 -0.00025 0.00090 0.00066 1.94991 A32 1.92400 -0.00004 -0.00054 0.00037 -0.00018 1.92382 A33 1.90987 -0.00004 0.00051 -0.00010 0.00040 1.91027 A34 1.96631 -0.00010 -0.00039 -0.00012 -0.00051 1.96580 A35 1.84882 0.00001 0.00013 -0.00044 -0.00031 1.84851 A36 1.86133 0.00009 0.00065 -0.00072 -0.00007 1.86126 A37 1.92181 -0.00004 0.00017 -0.00022 -0.00005 1.92176 A38 1.92480 0.00026 -0.00036 -0.00024 -0.00060 1.92420 A39 1.93453 -0.00007 -0.00017 -0.00011 -0.00029 1.93425 A40 1.94847 -0.00004 -0.00034 0.00041 0.00007 1.94854 A41 1.86383 -0.00010 0.00029 -0.00044 -0.00015 1.86369 A42 1.93130 -0.00008 0.00037 0.00011 0.00048 1.93178 A43 1.85810 0.00001 0.00028 0.00024 0.00051 1.85861 A44 1.94118 -0.00005 0.00026 0.00034 0.00059 1.94178 A45 2.16237 0.00009 -0.00013 -0.00059 -0.00072 2.16165 A46 2.17937 -0.00004 -0.00014 0.00024 0.00010 2.17948 A47 1.87859 0.00005 -0.00034 0.00027 -0.00008 1.87852 D1 -3.07674 -0.00003 -0.00075 -0.00112 -0.00187 -3.07861 D2 1.13640 0.00004 -0.00054 -0.00114 -0.00168 1.13472 D3 -0.96070 -0.00003 -0.00102 -0.00098 -0.00200 -0.96270 D4 -0.97852 -0.00003 -0.00063 -0.00144 -0.00207 -0.98058 D5 -3.04856 0.00004 -0.00042 -0.00146 -0.00188 -3.05044 D6 1.13752 -0.00003 -0.00090 -0.00130 -0.00220 1.13532 D7 1.11581 -0.00001 -0.00055 -0.00143 -0.00199 1.11382 D8 -0.95423 0.00006 -0.00035 -0.00145 -0.00180 -0.95604 D9 -3.05134 -0.00001 -0.00082 -0.00130 -0.00212 -3.05346 D10 1.14393 0.00002 0.00075 -0.00109 -0.00033 1.14360 D11 -0.93952 -0.00003 0.00080 -0.00160 -0.00080 -0.94031 D12 -3.02801 -0.00001 0.00088 -0.00162 -0.00074 -3.02876 D13 -3.07581 -0.00002 0.00053 -0.00103 -0.00050 -3.07631 D14 1.12393 -0.00007 0.00058 -0.00154 -0.00097 1.12296 D15 -0.96457 -0.00006 0.00065 -0.00156 -0.00091 -0.96548 D16 -0.93305 0.00006 0.00100 -0.00112 -0.00012 -0.93317 D17 -3.01650 0.00000 0.00105 -0.00163 -0.00058 -3.01708 D18 1.17819 0.00002 0.00112 -0.00165 -0.00052 1.17766 D19 1.09414 0.00003 0.00017 -0.00072 -0.00054 1.09360 D20 -0.98583 0.00004 0.00023 -0.00071 -0.00048 -0.98631 D21 -3.08151 -0.00005 0.00069 -0.00144 -0.00075 -3.08226 D22 -0.97423 0.00000 0.00037 -0.00091 -0.00054 -0.97477 D23 -3.05420 0.00001 0.00043 -0.00090 -0.00047 -3.05468 D24 1.13330 -0.00008 0.00089 -0.00163 -0.00074 1.13256 D25 -3.12414 -0.00001 0.00028 -0.00091 -0.00063 -3.12477 D26 1.07907 -0.00000 0.00034 -0.00090 -0.00056 1.07851 D27 -1.01661 -0.00009 0.00080 -0.00163 -0.00083 -1.01744 D28 -2.81774 0.00002 0.00072 0.00018 0.00090 -2.81684 D29 -0.70994 0.00002 0.00152 -0.00064 0.00088 -0.70905 D30 1.29716 0.00001 0.00123 -0.00061 0.00062 1.29778 D31 -0.73030 0.00007 0.00048 0.00040 0.00089 -0.72941 D32 1.37750 0.00007 0.00128 -0.00042 0.00087 1.37837 D33 -2.89859 0.00006 0.00099 -0.00039 0.00060 -2.89798 D34 1.39464 0.00004 0.00062 0.00032 0.00094 1.39558 D35 -2.78075 0.00004 0.00143 -0.00051 0.00092 -2.77982 D36 -0.77365 0.00003 0.00113 -0.00047 0.00066 -0.77299 D37 -0.90930 -0.00004 -0.00005 0.00026 0.00020 -0.90910 D38 -3.10929 0.00006 0.00105 -0.00053 0.00052 -3.10877 D39 1.13210 -0.00001 0.00028 0.00018 0.00047 1.13257 D40 -2.98846 -0.00006 -0.00075 0.00088 0.00014 -2.98832 D41 1.09473 0.00004 0.00035 0.00009 0.00046 1.09519 D42 -0.94705 -0.00002 -0.00041 0.00081 0.00041 -0.94665 D43 1.20238 -0.00002 -0.00034 0.00085 0.00050 1.20288 D44 -0.99761 0.00008 0.00076 0.00006 0.00082 -0.99679 D45 -3.03940 0.00002 -0.00000 0.00078 0.00077 -3.03863 D46 -1.75433 0.00008 -0.00016 0.00774 0.00757 -1.74677 D47 0.42225 0.00002 -0.00141 0.00884 0.00745 0.42970 D48 2.45086 0.00008 -0.00073 0.00764 0.00691 2.45778 D49 -2.81744 0.00003 -0.00077 -0.00028 -0.00106 -2.81849 D50 -0.75712 0.00003 -0.00075 -0.00105 -0.00180 -0.75892 D51 1.31116 -0.00003 -0.00075 -0.00054 -0.00129 1.30986 D52 1.27540 0.00003 0.00026 -0.00166 -0.00140 1.27400 D53 -2.94747 0.00003 0.00028 -0.00242 -0.00214 -2.94961 D54 -0.87919 -0.00003 0.00028 -0.00192 -0.00164 -0.88083 D55 -0.74572 0.00001 -0.00009 -0.00063 -0.00071 -0.74644 D56 1.31460 0.00001 -0.00007 -0.00139 -0.00146 1.31314 D57 -2.90031 -0.00005 -0.00007 -0.00089 -0.00095 -2.90126 D58 -2.60128 -0.00002 0.00110 0.00683 0.00793 -2.59336 D59 0.56398 0.00004 0.00159 0.00717 0.00876 0.57274 D60 1.57861 -0.00003 0.00135 0.00736 0.00871 1.58732 D61 -1.53931 0.00003 0.00184 0.00770 0.00954 -1.52977 D62 -0.43675 0.00005 0.00067 0.00726 0.00793 -0.42881 D63 2.72852 0.00011 0.00117 0.00760 0.00877 2.73728 D64 -3.09046 0.00006 -0.00011 0.00022 0.00011 -3.09034 D65 0.02718 0.00000 -0.00061 -0.00013 -0.00074 0.02644 Item Value Threshold Converged? Maximum Force 0.000373 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.012687 0.010000 NO RMS Displacement 0.002781 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509128 0.000000 3 C 2.456796 1.509921 0.000000 4 C 2.452837 1.513849 2.462705 0.000000 5 C 2.461266 1.534997 2.517390 2.510749 0.000000 6 C 3.853554 2.599727 2.927879 3.277071 1.537199 7 O 4.436151 2.975319 3.213946 2.995958 2.450931 8 C 4.956581 3.925440 4.393159 4.579609 2.517014 9 C 6.227354 5.088104 5.191664 5.726845 3.842848 10 O 7.314425 6.200021 6.448237 6.692309 4.869838 11 O 6.435173 5.263124 5.013693 6.005265 4.243674 12 H 1.091170 2.129793 3.403485 2.713330 2.632019 13 H 1.091048 2.132280 2.648845 3.402413 2.719173 14 H 1.091096 2.128024 2.707243 2.625530 3.412681 15 H 2.726519 2.132683 1.091248 3.410436 2.693442 16 H 2.615141 2.120245 1.090937 2.707707 3.445751 17 H 3.400920 2.131085 1.089189 2.646253 2.806066 18 H 2.684992 2.125873 2.640157 1.091162 3.446375 19 H 2.636123 2.128263 3.404034 1.091482 2.741536 20 H 3.391368 2.121270 2.712110 1.087441 2.706400 21 H 2.482597 2.115387 2.867776 3.395405 1.093573 22 H 2.760985 2.112402 3.412119 2.568404 1.093991 23 H 4.095297 2.889152 2.657960 3.797217 2.163390 24 H 5.057262 3.670716 4.126242 3.488874 2.955467 25 H 4.880573 4.137542 4.664033 5.034600 2.646383 26 H 5.311524 4.311793 5.033706 4.678428 2.906466 27 H 8.091097 6.938777 7.024601 7.452049 5.673707 6 7 8 9 10 6 C 0.000000 7 O 1.423003 0.000000 8 C 1.531257 2.458999 0.000000 9 C 2.509109 3.078257 1.527164 0.000000 10 O 3.628353 3.990220 2.370452 1.341967 0.000000 11 O 2.846453 3.365656 2.418420 1.208457 2.261809 12 H 4.150776 4.737379 5.028911 6.438286 7.389249 13 H 4.024949 4.873274 5.004633 6.188946 7.325208 14 H 4.691558 5.064671 5.917854 7.132746 8.250229 15 H 3.047012 3.711455 4.327183 5.024722 6.334390 16 H 3.988824 4.111895 5.468248 6.268167 7.521512 17 H 2.656101 2.569105 4.160373 4.737001 5.971027 18 H 4.211534 3.868566 5.594607 6.671470 7.688838 19 H 3.709178 3.509937 4.762343 6.062352 6.888673 20 H 2.932499 2.218552 4.230238 5.200389 6.110179 21 H 2.156571 3.372166 2.763755 4.030436 5.080702 22 H 2.193084 2.813553 2.761816 4.241689 5.038049 23 H 1.094144 2.018862 2.121691 2.564841 3.869743 24 H 1.979173 0.970743 2.447390 3.043215 3.650099 25 H 2.178570 3.394446 1.098121 2.122845 2.853983 26 H 2.187594 2.688177 1.096493 2.171959 2.459150 27 H 4.341434 4.628062 3.216818 1.884741 0.977942 11 12 13 14 15 11 O 0.000000 12 H 6.833376 0.000000 13 H 6.301747 1.788534 0.000000 14 H 7.259301 1.786623 1.787334 0.000000 15 H 4.732306 3.692806 2.460539 3.135375 0.000000 16 H 6.047314 3.637968 2.885019 2.403606 1.785577 17 H 4.475687 4.231531 3.676102 3.660765 1.792926 18 H 6.830921 3.101561 3.650728 2.392785 3.660148 19 H 6.527916 2.435073 3.661511 2.893666 4.233312 20 H 5.462468 3.674979 4.223482 3.640226 3.678673 21 H 4.365309 2.663518 2.297985 3.535681 2.634863 22 H 4.882462 2.492449 3.225787 3.696061 3.722809 23 H 2.416498 4.620048 4.060142 4.859449 2.505774 24 H 3.595672 5.180154 5.552149 5.724396 4.627376 25 H 2.891941 4.889756 4.736362 5.920215 4.394035 26 H 3.263181 5.187444 5.519597 6.263906 5.133751 27 H 2.330048 8.240524 8.054473 9.002024 6.858800 16 17 18 19 20 16 H 0.000000 17 H 1.786276 0.000000 18 H 2.424088 2.906215 0.000000 19 H 3.665263 3.669331 1.786283 0.000000 20 H 3.122303 2.439280 1.798777 1.792330 0.000000 21 H 3.764211 3.374923 4.204056 3.583170 3.738232 22 H 4.214085 3.678218 3.593819 2.349319 2.812909 23 H 3.731415 2.316787 4.560091 4.432704 3.482279 24 H 5.002236 3.522342 4.425373 3.760432 2.665952 25 H 5.727695 4.657941 6.029691 5.141759 4.897883 26 H 6.060421 4.792073 5.751699 4.647717 4.288102 27 H 8.085828 6.473130 8.407549 7.728216 6.816661 21 22 23 24 25 21 H 0.000000 22 H 1.774837 0.000000 23 H 2.445333 3.083460 0.000000 24 H 3.884433 2.996717 2.766813 0.000000 25 H 2.452778 2.890314 2.568912 3.476055 0.000000 26 H 3.322638 2.730280 3.044879 2.290000 1.758336 27 H 5.854094 5.934400 4.396291 4.342740 3.659198 26 27 26 H 0.000000 27 H 3.418570 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268172 0.169498 1.179820 2 7 0 -2.211632 0.062144 0.107595 3 6 0 -2.123851 1.378315 -0.627150 4 6 0 -2.624780 -1.021055 -0.865917 5 6 0 -0.882519 -0.292551 0.788673 6 6 0 0.382772 -0.015847 -0.039249 7 8 0 0.305180 -0.604571 -1.332431 8 6 0 1.628613 -0.455859 0.734714 9 6 0 2.874080 0.210905 0.154654 10 8 0 3.952850 -0.576611 0.284844 11 8 0 2.880762 1.317096 -0.331826 12 1 0 -3.286912 -0.759232 1.752324 13 1 0 -3.028803 1.008661 1.834719 14 1 0 -4.236448 0.332248 0.703957 15 1 0 -1.761955 2.146301 0.058453 16 1 0 -3.123228 1.637964 -0.979245 17 1 0 -1.446668 1.269329 -1.473245 18 1 0 -3.561685 -0.719179 -1.336782 19 1 0 -2.771672 -1.948353 -0.309253 20 1 0 -1.831957 -1.135925 -1.601283 21 1 0 -0.845357 0.304176 1.704335 22 1 0 -0.964180 -1.347642 1.066037 23 1 0 0.481190 1.061126 -0.205365 24 1 0 0.805149 -1.436454 -1.350965 25 1 0 1.564214 -0.146758 1.786464 26 1 0 1.738888 -1.546790 0.737110 27 1 0 4.723657 -0.082224 -0.058391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4877824 0.4740109 0.4731339 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.8035224276 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) 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) SCF Done: E(RB+HF-LYP) = -556.567032664 A.U. after 16 cycles Convg = 0.4985D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000525291 RMS 0.000076293 Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.61D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00037 0.00188 0.00272 0.00302 0.00376 Eigenvalues --- 0.00501 0.00728 0.01087 0.03615 0.03936 Eigenvalues --- 0.03994 0.04489 0.04608 0.04749 0.04925 Eigenvalues --- 0.05114 0.05441 0.05582 0.05778 0.05871 Eigenvalues --- 0.05935 0.05993 0.06040 0.06158 0.06775 Eigenvalues --- 0.07962 0.09043 0.09416 0.12819 0.13070 Eigenvalues --- 0.15294 0.15383 0.15585 0.15929 0.15997 Eigenvalues --- 0.16004 0.16027 0.16226 0.16407 0.16620 Eigenvalues --- 0.17611 0.18046 0.19064 0.20672 0.21913 Eigenvalues --- 0.23694 0.26689 0.27071 0.27905 0.29145 Eigenvalues --- 0.31170 0.31947 0.33199 0.33478 0.34173 Eigenvalues --- 0.34232 0.34261 0.34377 0.34392 0.34401 Eigenvalues --- 0.34467 0.34515 0.34539 0.34604 0.34725 Eigenvalues --- 0.34929 0.35619 0.37065 0.39973 0.48091 Eigenvalues --- 0.51756 0.59960 0.65654 0.92955 1.00395 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.14138 0.04261 -0.15113 0.09787 -0.18502 DIIS coeff's: -0.00859 0.05513 0.00139 0.00275 -0.03679 DIIS coeff's: 0.00094 0.01782 0.00078 0.02279 0.03891 DIIS coeff's: -0.04084 Cosine: 0.564 > 0.500 Length: 1.256 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00622200 RMS(Int)= 0.00005005 Iteration 2 RMS(Cart)= 0.00005036 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85184 -0.00004 0.00003 0.00001 0.00004 2.85187 R2 2.06201 0.00003 -0.00001 0.00010 0.00009 2.06210 R3 2.06178 -0.00002 -0.00001 -0.00006 -0.00007 2.06172 R4 2.06187 -0.00001 -0.00001 0.00000 -0.00001 2.06186 R5 2.85334 -0.00007 -0.00019 0.00014 -0.00005 2.85329 R6 2.86076 0.00013 -0.00016 0.00019 0.00003 2.86079 R7 2.90072 0.00010 -0.00068 0.00030 -0.00037 2.90035 R8 2.06216 0.00003 -0.00000 0.00001 0.00001 2.06217 R9 2.06157 0.00001 -0.00004 0.00000 -0.00004 2.06154 R10 2.05827 -0.00002 -0.00001 -0.00012 -0.00013 2.05814 R11 2.06200 0.00001 0.00003 0.00002 0.00005 2.06204 R12 2.06260 -0.00005 0.00004 0.00005 0.00010 2.06270 R13 2.05497 0.00011 -0.00002 0.00011 0.00009 2.05506 R14 2.90488 0.00000 -0.00001 0.00005 0.00003 2.90492 R15 2.06655 0.00002 0.00003 0.00006 0.00009 2.06664 R16 2.06734 -0.00005 0.00009 -0.00005 0.00004 2.06739 R17 2.68909 -0.00013 -0.00018 -0.00025 -0.00043 2.68865 R18 2.89366 0.00002 0.00015 0.00030 0.00045 2.89411 R19 2.06763 -0.00003 -0.00006 -0.00005 -0.00011 2.06753 R20 1.83444 0.00004 0.00010 0.00015 0.00025 1.83469 R21 2.88592 -0.00007 -0.00002 0.00020 0.00018 2.88610 R22 2.07515 0.00000 0.00002 -0.00001 0.00001 2.07516 R23 2.07207 0.00007 0.00004 -0.00003 0.00001 2.07208 R24 2.53595 0.00053 -0.00083 0.00034 -0.00050 2.53545 R25 2.28365 -0.00005 0.00018 -0.00008 0.00010 2.28375 R26 1.84804 -0.00022 0.00009 0.00008 0.00017 1.84821 A1 1.90102 0.00003 -0.00005 0.00010 0.00004 1.90106 A2 1.90455 -0.00008 -0.00010 -0.00055 -0.00066 1.90389 A3 1.89867 0.00003 -0.00007 0.00012 0.00004 1.89871 A4 1.92141 0.00004 -0.00001 0.00027 0.00024 1.92165 A5 1.91829 -0.00004 0.00019 -0.00016 0.00002 1.91831 A6 1.91958 0.00002 0.00010 0.00021 0.00030 1.91989 A7 1.90120 0.00005 -0.00021 0.00048 0.00028 1.90148 A8 1.89308 -0.00001 -0.00011 -0.00021 -0.00032 1.89276 A9 1.88325 0.00001 -0.00020 -0.00003 -0.00023 1.88302 A10 1.90356 -0.00005 -0.00003 -0.00033 -0.00036 1.90319 A11 1.94657 -0.00001 -0.00032 0.00022 -0.00010 1.94647 A12 1.93510 0.00002 0.00084 -0.00012 0.00072 1.93582 A13 1.90394 0.00011 -0.00023 0.00033 0.00009 1.90403 A14 1.88732 0.00005 -0.00020 -0.00002 -0.00023 1.88708 A15 1.90385 -0.00023 0.00018 -0.00073 -0.00056 1.90329 A16 1.91673 -0.00005 0.00033 0.00026 0.00057 1.91730 A17 1.93081 0.00006 0.00001 0.00008 0.00008 1.93089 A18 1.92054 0.00006 -0.00004 0.00008 0.00003 1.92057 A19 1.89007 -0.00005 -0.00023 -0.00033 -0.00058 1.88949 A20 1.89299 0.00004 0.00012 -0.00009 0.00002 1.89301 A21 1.88754 0.00016 0.00046 0.00051 0.00095 1.88850 A22 1.91725 -0.00001 -0.00004 0.00001 -0.00005 1.91720 A23 1.94273 -0.00010 0.00020 -0.00046 -0.00027 1.94246 A24 1.93185 -0.00003 -0.00042 0.00037 -0.00006 1.93179 A25 2.01767 -0.00010 0.00076 -0.00034 0.00043 2.01810 A26 1.84923 0.00002 -0.00024 -0.00026 -0.00050 1.84873 A27 1.84493 0.00001 -0.00006 -0.00001 -0.00006 1.84488 A28 1.90157 0.00004 -0.00001 -0.00017 -0.00020 1.90137 A29 1.95153 0.00003 -0.00003 0.00062 0.00057 1.95210 A30 1.89285 -0.00001 -0.00045 0.00014 -0.00035 1.89250 A31 1.94991 -0.00006 0.00104 0.00087 0.00192 1.95184 A32 1.92382 0.00002 -0.00039 0.00040 0.00000 1.92382 A33 1.91027 -0.00003 0.00052 -0.00005 0.00046 1.91073 A34 1.96580 0.00003 -0.00044 -0.00007 -0.00051 1.96529 A35 1.84851 0.00003 -0.00096 -0.00052 -0.00149 1.84702 A36 1.86126 0.00003 0.00021 -0.00075 -0.00053 1.86073 A37 1.92176 -0.00015 -0.00033 -0.00070 -0.00103 1.92073 A38 1.92420 0.00027 -0.00042 -0.00020 -0.00061 1.92358 A39 1.93425 -0.00008 0.00041 -0.00029 0.00012 1.93436 A40 1.94854 -0.00005 -0.00036 0.00048 0.00013 1.94867 A41 1.86369 -0.00010 0.00039 -0.00039 0.00001 1.86370 A42 1.93178 -0.00008 -0.00003 0.00003 0.00001 1.93179 A43 1.85861 0.00003 0.00003 0.00036 0.00038 1.85899 A44 1.94178 -0.00009 0.00021 0.00032 0.00053 1.94230 A45 2.16165 0.00014 -0.00008 -0.00064 -0.00072 2.16093 A46 2.17948 -0.00005 -0.00015 0.00031 0.00016 2.17964 A47 1.87852 0.00006 -0.00041 0.00038 -0.00003 1.87849 D1 -3.07861 -0.00001 -0.00043 -0.00090 -0.00133 -3.07993 D2 1.13472 0.00002 -0.00022 -0.00065 -0.00087 1.13385 D3 -0.96270 -0.00000 -0.00105 -0.00037 -0.00142 -0.96412 D4 -0.98058 0.00000 -0.00056 -0.00084 -0.00140 -0.98199 D5 -3.05044 0.00004 -0.00035 -0.00060 -0.00094 -3.05139 D6 1.13532 0.00002 -0.00118 -0.00031 -0.00149 1.13383 D7 1.11382 -0.00000 -0.00056 -0.00084 -0.00140 1.11242 D8 -0.95604 0.00004 -0.00035 -0.00060 -0.00095 -0.95698 D9 -3.05346 0.00001 -0.00118 -0.00031 -0.00149 -3.05495 D10 1.14360 0.00000 0.00003 -0.00107 -0.00104 1.14256 D11 -0.94031 -0.00003 -0.00008 -0.00156 -0.00164 -0.94195 D12 -3.02876 -0.00000 0.00000 -0.00122 -0.00122 -3.02998 D13 -3.07631 -0.00001 -0.00023 -0.00124 -0.00147 -3.07777 D14 1.12296 -0.00004 -0.00034 -0.00173 -0.00207 1.12089 D15 -0.96548 -0.00001 -0.00026 -0.00139 -0.00165 -0.96713 D16 -0.93317 -0.00003 0.00060 -0.00148 -0.00087 -0.93404 D17 -3.01708 -0.00005 0.00049 -0.00196 -0.00148 -3.01856 D18 1.17766 -0.00003 0.00057 -0.00162 -0.00106 1.17661 D19 1.09360 -0.00000 -0.00025 -0.00023 -0.00047 1.09313 D20 -0.98631 0.00002 -0.00009 -0.00000 -0.00009 -0.98640 D21 -3.08226 -0.00006 0.00012 -0.00069 -0.00058 -3.08283 D22 -0.97477 -0.00002 0.00008 -0.00050 -0.00042 -0.97519 D23 -3.05468 -0.00001 0.00024 -0.00027 -0.00004 -3.05472 D24 1.13256 -0.00008 0.00044 -0.00096 -0.00052 1.13204 D25 -3.12477 0.00001 -0.00006 -0.00047 -0.00053 -3.12529 D26 1.07851 0.00003 0.00010 -0.00024 -0.00015 1.07836 D27 -1.01744 -0.00004 0.00030 -0.00093 -0.00063 -1.01807 D28 -2.81684 -0.00003 -0.00343 -0.00008 -0.00352 -2.82035 D29 -0.70905 -0.00002 -0.00317 -0.00069 -0.00386 -0.71291 D30 1.29778 -0.00001 -0.00385 -0.00065 -0.00450 1.29328 D31 -0.72941 0.00002 -0.00400 0.00062 -0.00338 -0.73279 D32 1.37837 0.00003 -0.00374 0.00001 -0.00372 1.37465 D33 -2.89798 0.00004 -0.00442 0.00005 -0.00436 -2.90235 D34 1.39558 -0.00003 -0.00367 0.00027 -0.00340 1.39217 D35 -2.77982 -0.00003 -0.00341 -0.00034 -0.00375 -2.78357 D36 -0.77299 -0.00002 -0.00409 -0.00030 -0.00439 -0.77738 D37 -0.90910 0.00001 -0.00415 -0.00033 -0.00448 -0.91358 D38 -3.10877 0.00000 -0.00406 -0.00119 -0.00525 -3.11402 D39 1.13257 -0.00002 -0.00439 -0.00049 -0.00488 1.12770 D40 -2.98832 0.00001 -0.00434 0.00035 -0.00398 -2.99230 D41 1.09519 0.00001 -0.00425 -0.00051 -0.00475 1.09044 D42 -0.94665 -0.00001 -0.00458 0.00019 -0.00437 -0.95102 D43 1.20288 -0.00003 -0.00366 -0.00010 -0.00377 1.19911 D44 -0.99679 -0.00003 -0.00357 -0.00096 -0.00454 -1.00134 D45 -3.03863 -0.00005 -0.00390 -0.00026 -0.00417 -3.04280 D46 -1.74677 0.00005 0.01635 0.00922 0.02556 -1.72121 D47 0.42970 0.00005 0.01627 0.01038 0.02667 0.45637 D48 2.45778 0.00011 0.01574 0.00913 0.02486 2.48264 D49 -2.81849 0.00002 0.00558 -0.00073 0.00484 -2.81366 D50 -0.75892 0.00002 0.00608 -0.00152 0.00454 -0.75437 D51 1.30986 -0.00003 0.00614 -0.00096 0.00518 1.31504 D52 1.27400 0.00007 0.00482 -0.00214 0.00269 1.27669 D53 -2.94961 0.00007 0.00532 -0.00293 0.00239 -2.94722 D54 -0.88083 0.00002 0.00539 -0.00237 0.00303 -0.87780 D55 -0.74644 0.00001 0.00610 -0.00102 0.00508 -0.74136 D56 1.31314 0.00001 0.00660 -0.00181 0.00478 1.31792 D57 -2.90126 -0.00004 0.00666 -0.00124 0.00542 -2.89584 D58 -2.59336 -0.00002 -0.00498 0.00799 0.00302 -2.59034 D59 0.57274 -0.00000 -0.00408 0.00825 0.00417 0.57691 D60 1.58732 -0.00002 -0.00549 0.00870 0.00322 1.59053 D61 -1.52977 0.00000 -0.00458 0.00895 0.00437 -1.52540 D62 -0.42881 0.00005 -0.00573 0.00848 0.00275 -0.42606 D63 2.73728 0.00007 -0.00483 0.00874 0.00391 2.74119 D64 -3.09034 0.00005 -0.00086 0.00061 -0.00025 -3.09059 D65 0.02644 0.00003 -0.00176 0.00034 -0.00143 0.02501 Item Value Threshold Converged? Maximum Force 0.000525 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.039826 0.010000 NO RMS Displacement 0.006210 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509147 0.000000 3 C 2.457034 1.509896 0.000000 4 C 2.452585 1.513865 2.462381 0.000000 5 C 2.460917 1.534801 2.517123 2.511220 0.000000 6 C 3.854083 2.599926 2.929596 3.276031 1.537215 7 O 4.439793 2.979942 3.223441 2.998101 2.452352 8 C 4.956091 3.925773 4.392989 4.581910 2.517224 9 C 6.225435 5.086795 5.189145 5.727755 3.841921 10 O 7.313873 6.200044 6.446482 6.695173 4.870097 11 O 6.430632 5.259273 5.008426 6.003531 4.240757 12 H 1.091218 2.129877 3.403751 2.712644 2.632382 13 H 1.091013 2.131790 2.649206 3.401944 2.717509 14 H 1.091090 2.128065 2.706884 2.625669 3.412438 15 H 2.726369 2.132730 1.091254 3.410291 2.693658 16 H 2.615974 2.120036 1.090917 2.706085 3.445443 17 H 3.400840 2.130606 1.089121 2.646072 2.804811 18 H 2.683962 2.125479 2.639444 1.091186 3.446392 19 H 2.635872 2.128328 3.403851 1.091533 2.742158 20 H 3.391695 2.122023 2.712292 1.087490 2.708225 21 H 2.483209 2.114872 2.865251 3.396077 1.093619 22 H 2.758198 2.112206 3.412345 2.570800 1.094014 23 H 4.096601 2.887661 2.656533 3.792513 2.163701 24 H 5.045283 3.662308 4.128983 3.476413 2.945230 25 H 4.877510 4.135387 4.660555 5.034953 2.644981 26 H 5.314054 4.315722 5.036998 4.685410 2.909313 27 H 8.089561 6.937752 7.021468 7.453828 5.673283 6 7 8 9 10 6 C 0.000000 7 O 1.422774 0.000000 8 C 1.531495 2.458596 0.000000 9 C 2.508845 3.078832 1.527260 0.000000 10 O 3.627510 3.988317 2.370748 1.341705 0.000000 11 O 2.846339 3.369255 2.418096 1.208509 2.261715 12 H 4.150964 4.738259 5.029333 6.437755 7.390375 13 H 4.025421 4.877281 5.001875 6.184745 7.321846 14 H 4.691996 5.069362 5.917664 7.130777 8.249851 15 H 3.050871 3.722153 4.326886 5.021940 6.331958 16 H 3.989935 4.120285 5.468029 6.265508 7.519640 17 H 2.656145 2.579376 4.159494 4.733766 5.968405 18 H 4.210925 3.872823 5.596624 6.672004 7.691412 19 H 3.707466 3.508366 4.764922 6.063997 6.892676 20 H 2.932251 2.221343 4.234689 5.203436 6.115045 21 H 2.156474 3.373273 2.761502 4.026340 5.078091 22 H 2.193523 2.814108 2.764504 4.244132 5.042348 23 H 1.094088 2.017519 2.121453 2.561834 3.866181 24 H 1.978392 0.970875 2.451784 3.060868 3.665293 25 H 2.178868 3.393993 1.098126 2.122943 2.855793 26 H 2.187899 2.686670 1.096497 2.172051 2.459143 27 H 4.340477 4.626734 3.217097 1.884557 0.978032 11 12 13 14 15 11 O 0.000000 12 H 6.830381 0.000000 13 H 6.295194 1.788697 0.000000 14 H 7.254288 1.786673 1.787489 0.000000 15 H 4.726751 3.693209 2.460387 3.134059 0.000000 16 H 6.041804 3.638344 2.887075 2.403699 1.785926 17 H 4.470042 4.231274 3.675824 3.660733 1.792927 18 H 6.828578 3.099995 3.649822 2.391995 3.659132 19 H 6.526987 2.434207 3.660920 2.894118 4.233332 20 H 5.463049 3.674969 4.223649 3.640464 3.679533 21 H 4.358469 2.666820 2.296338 3.535711 2.631924 22 H 4.882873 2.489393 3.220953 3.694392 3.722563 23 H 2.412558 4.621773 4.063180 4.859403 2.509461 24 H 3.619115 5.162645 5.542419 5.713761 4.633147 25 H 2.890017 4.888670 4.730452 5.917107 4.389964 26 H 3.263512 5.190484 5.519077 6.267443 5.136086 27 H 2.329956 8.240892 8.050189 9.000406 6.854990 16 17 18 19 20 16 H 0.000000 17 H 1.786223 0.000000 18 H 2.421730 2.906583 0.000000 19 H 3.664030 3.669026 1.786311 0.000000 20 H 3.120479 2.439436 1.798674 1.792373 0.000000 21 H 3.762558 3.371072 4.203784 3.585252 3.739636 22 H 4.213876 3.678821 3.595357 2.351491 2.817974 23 H 3.729643 2.310480 4.555362 4.428750 3.476478 24 H 5.003061 3.530429 4.416424 3.740332 2.658097 25 H 5.724323 4.653959 6.029138 5.143194 4.900577 26 H 6.063812 4.794883 5.758657 4.654860 4.297422 27 H 8.082435 6.469137 8.408912 7.731327 6.820404 21 22 23 24 25 21 H 0.000000 22 H 1.774671 0.000000 23 H 2.447128 3.084112 0.000000 24 H 3.875937 2.981098 2.770707 0.000000 25 H 2.448670 2.891078 2.570684 3.476869 0.000000 26 H 3.322953 2.736307 3.044313 2.288362 1.758593 27 H 5.850541 5.938215 4.391993 4.361868 3.660680 26 27 26 H 0.000000 27 H 3.418742 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266833 0.345454 1.142009 2 7 0 -2.211116 0.079247 0.096963 3 6 0 -2.122161 1.271737 -0.824904 4 6 0 -2.626771 -1.135416 -0.705291 5 6 0 -0.882215 -0.171931 0.822598 6 6 0 0.383107 -0.027235 -0.038245 7 8 0 0.307726 -0.808173 -1.225148 8 6 0 1.629145 -0.341404 0.794920 9 6 0 2.873284 0.233462 0.120999 10 8 0 3.953699 -0.523337 0.366210 11 8 0 2.877197 1.255377 -0.524112 12 1 0 -3.287118 -0.488845 1.845067 13 1 0 -3.024799 1.271406 1.665786 14 1 0 -4.235061 0.438440 0.647676 15 1 0 -1.759935 2.132778 -0.260781 16 1 0 -3.121206 1.476342 -1.212392 17 1 0 -1.444594 1.037485 -1.644790 18 1 0 -3.563882 -0.904584 -1.214432 19 1 0 -2.774531 -1.969962 -0.017436 20 1 0 -1.835528 -1.359609 -1.416843 21 1 0 -0.842672 0.556794 1.637092 22 1 0 -0.966674 -1.172319 1.257291 23 1 0 0.482045 1.010709 -0.369776 24 1 0 0.789043 -1.642817 -1.105554 25 1 0 1.562688 0.123657 1.787483 26 1 0 1.742511 -1.419051 0.962640 27 1 0 4.723201 -0.084090 -0.047885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4844771 0.4741884 0.4731654 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.7572361809 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) 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) 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) = -556.567069044 A.U. after 13 cycles Convg = 0.5011D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000658434 RMS 0.000106715 Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+01 RLast= 5.10D-02 DXMaxT set to 1.53D-01 Eigenvalues --- 0.00007 0.00115 0.00241 0.00381 0.00407 Eigenvalues --- 0.00493 0.00679 0.00895 0.03657 0.03946 Eigenvalues --- 0.04206 0.04448 0.04610 0.04803 0.04846 Eigenvalues --- 0.05145 0.05455 0.05599 0.05801 0.05850 Eigenvalues --- 0.05959 0.06005 0.06145 0.06331 0.06703 Eigenvalues --- 0.08007 0.09031 0.09544 0.12871 0.13115 Eigenvalues --- 0.15335 0.15554 0.15598 0.15973 0.16002 Eigenvalues --- 0.16016 0.16104 0.16268 0.16490 0.17152 Eigenvalues --- 0.17526 0.18085 0.19076 0.21147 0.23405 Eigenvalues --- 0.24145 0.26644 0.27132 0.28629 0.29704 Eigenvalues --- 0.30461 0.32190 0.33170 0.33887 0.33986 Eigenvalues --- 0.34198 0.34271 0.34331 0.34389 0.34437 Eigenvalues --- 0.34482 0.34503 0.34535 0.34631 0.34841 Eigenvalues --- 0.35147 0.35539 0.36268 0.41933 0.51331 Eigenvalues --- 0.55846 0.64901 0.74657 1.00358 1.13412 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.428 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.52574 0.49267 0.21686 0.12758 -0.02320 DIIS coeff's: -0.54739 0.03831 0.05701 0.07667 0.01109 DIIS coeff's: -0.02606 0.00976 0.03719 -0.00135 0.00507 DIIS coeff's: 0.00004 Cosine: 0.755 > 0.500 Length: 0.940 GDIIS step was calculated using 16 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00830371 RMS(Int)= 0.00006430 Iteration 2 RMS(Cart)= 0.00006800 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85187 -0.00001 0.00001 -0.00015 -0.00014 2.85173 R2 2.06210 -0.00008 -0.00005 0.00004 -0.00002 2.06209 R3 2.06172 0.00003 -0.00000 0.00002 0.00002 2.06173 R4 2.06186 -0.00005 0.00002 -0.00004 -0.00003 2.06183 R5 2.85329 0.00013 -0.00001 0.00006 0.00005 2.85334 R6 2.86079 -0.00006 -0.00003 -0.00009 -0.00012 2.86067 R7 2.90035 0.00020 0.00014 0.00000 0.00015 2.90050 R8 2.06217 -0.00000 -0.00001 -0.00000 -0.00001 2.06216 R9 2.06154 0.00005 -0.00001 0.00001 0.00001 2.06154 R10 2.05814 0.00012 0.00003 -0.00000 0.00003 2.05817 R11 2.06204 -0.00001 0.00006 -0.00001 0.00005 2.06209 R12 2.06270 -0.00012 0.00003 -0.00010 -0.00007 2.06263 R13 2.05506 0.00010 -0.00004 0.00011 0.00007 2.05512 R14 2.90492 -0.00004 0.00005 0.00003 0.00008 2.90500 R15 2.06664 0.00000 -0.00006 0.00015 0.00009 2.06673 R16 2.06739 0.00002 0.00003 0.00005 0.00008 2.06747 R17 2.68865 -0.00012 -0.00022 -0.00025 -0.00047 2.68818 R18 2.89411 0.00005 0.00037 0.00026 0.00063 2.89473 R19 2.06753 -0.00008 -0.00004 -0.00009 -0.00013 2.06740 R20 1.83469 -0.00002 0.00018 0.00006 0.00025 1.83493 R21 2.88610 -0.00012 0.00020 -0.00003 0.00017 2.88627 R22 2.07516 0.00000 -0.00007 0.00011 0.00003 2.07519 R23 2.07208 0.00001 0.00004 0.00001 0.00005 2.07213 R24 2.53545 0.00066 0.00016 0.00008 0.00024 2.53569 R25 2.28375 -0.00007 0.00002 -0.00002 -0.00000 2.28375 R26 1.84821 -0.00029 0.00003 -0.00005 -0.00002 1.84819 A1 1.90106 -0.00012 0.00002 -0.00026 -0.00023 1.90082 A2 1.90389 0.00022 0.00029 -0.00012 0.00017 1.90406 A3 1.89871 0.00002 0.00011 -0.00005 0.00006 1.89877 A4 1.92165 -0.00004 -0.00026 0.00021 -0.00006 1.92159 A5 1.91831 0.00001 0.00005 -0.00006 -0.00002 1.91830 A6 1.91989 -0.00009 -0.00020 0.00028 0.00008 1.91996 A7 1.90148 -0.00010 -0.00037 0.00037 -0.00000 1.90148 A8 1.89276 0.00014 0.00008 -0.00003 0.00005 1.89281 A9 1.88302 -0.00000 -0.00013 -0.00013 -0.00026 1.88276 A10 1.90319 -0.00005 0.00011 -0.00036 -0.00026 1.90293 A11 1.94647 0.00015 0.00023 0.00012 0.00035 1.94682 A12 1.93582 -0.00015 0.00007 0.00005 0.00012 1.93594 A13 1.90403 0.00006 -0.00029 0.00039 0.00011 1.90414 A14 1.88708 0.00011 -0.00020 0.00007 -0.00013 1.88696 A15 1.90329 0.00026 0.00066 -0.00014 0.00053 1.90382 A16 1.91730 -0.00011 -0.00005 0.00020 0.00015 1.91745 A17 1.93089 -0.00013 -0.00007 -0.00019 -0.00027 1.93062 A18 1.92057 -0.00017 -0.00006 -0.00032 -0.00038 1.92019 A19 1.88949 0.00012 0.00047 -0.00058 -0.00011 1.88939 A20 1.89301 0.00004 0.00047 -0.00033 0.00015 1.89316 A21 1.88850 -0.00019 -0.00023 0.00034 0.00011 1.88861 A22 1.91720 -0.00004 -0.00033 0.00030 -0.00002 1.91718 A23 1.94246 -0.00002 -0.00027 -0.00032 -0.00059 1.94187 A24 1.93179 0.00010 -0.00010 0.00056 0.00047 1.93225 A25 2.01810 -0.00009 0.00045 -0.00035 0.00009 2.01819 A26 1.84873 0.00010 0.00008 -0.00015 -0.00007 1.84867 A27 1.84488 0.00004 -0.00031 0.00027 -0.00005 1.84483 A28 1.90137 0.00004 -0.00041 0.00015 -0.00026 1.90112 A29 1.95210 -0.00005 0.00046 0.00020 0.00066 1.95276 A30 1.89250 -0.00003 -0.00033 -0.00013 -0.00046 1.89204 A31 1.95184 -0.00010 0.00112 0.00085 0.00197 1.95381 A32 1.92382 0.00004 0.00001 0.00004 0.00004 1.92387 A33 1.91073 -0.00006 -0.00008 -0.00023 -0.00031 1.91043 A34 1.96529 0.00004 -0.00016 0.00020 0.00003 1.96532 A35 1.84702 0.00004 -0.00105 -0.00047 -0.00152 1.84550 A36 1.86073 0.00005 0.00007 -0.00049 -0.00041 1.86031 A37 1.92073 -0.00014 -0.00044 -0.00086 -0.00130 1.91943 A38 1.92358 0.00033 0.00070 -0.00001 0.00070 1.92428 A39 1.93436 -0.00006 0.00101 -0.00067 0.00035 1.93471 A40 1.94867 -0.00005 -0.00030 0.00070 0.00040 1.94907 A41 1.86370 -0.00013 0.00049 -0.00089 -0.00038 1.86332 A42 1.93179 -0.00012 -0.00127 0.00070 -0.00057 1.93122 A43 1.85899 0.00000 -0.00068 0.00010 -0.00058 1.85841 A44 1.94230 -0.00018 -0.00072 0.00036 -0.00036 1.94194 A45 2.16093 0.00025 0.00072 -0.00047 0.00026 2.16119 A46 2.17964 -0.00007 -0.00004 0.00011 0.00008 2.17972 A47 1.87849 0.00010 0.00039 -0.00010 0.00029 1.87877 D1 -3.07993 -0.00005 0.00068 -0.00032 0.00036 -3.07957 D2 1.13385 -0.00002 0.00072 -0.00007 0.00065 1.13450 D3 -0.96412 0.00008 0.00066 -0.00004 0.00062 -0.96350 D4 -0.98199 -0.00004 0.00054 -0.00029 0.00026 -0.98173 D5 -3.05139 -0.00001 0.00058 -0.00004 0.00054 -3.05084 D6 1.13383 0.00009 0.00053 -0.00001 0.00052 1.13435 D7 1.11242 -0.00000 0.00055 -0.00006 0.00049 1.11291 D8 -0.95698 0.00003 0.00058 0.00019 0.00078 -0.95621 D9 -3.05495 0.00012 0.00053 0.00022 0.00075 -3.05420 D10 1.14256 -0.00003 0.00138 -0.00018 0.00120 1.14376 D11 -0.94195 0.00000 0.00172 -0.00068 0.00104 -0.94091 D12 -3.02998 -0.00000 0.00152 -0.00026 0.00126 -3.02871 D13 -3.07777 0.00005 0.00132 -0.00021 0.00111 -3.07667 D14 1.12089 0.00009 0.00166 -0.00071 0.00095 1.12184 D15 -0.96713 0.00008 0.00146 -0.00029 0.00117 -0.96596 D16 -0.93404 -0.00006 0.00163 -0.00032 0.00131 -0.93272 D17 -3.01856 -0.00003 0.00197 -0.00082 0.00115 -3.01740 D18 1.17661 -0.00003 0.00178 -0.00040 0.00138 1.17798 D19 1.09313 0.00000 0.00030 -0.00131 -0.00101 1.09211 D20 -0.98640 -0.00004 0.00015 -0.00116 -0.00101 -0.98741 D21 -3.08283 -0.00007 0.00012 -0.00184 -0.00172 -3.08455 D22 -0.97519 0.00007 0.00064 -0.00153 -0.00089 -0.97608 D23 -3.05472 0.00002 0.00049 -0.00137 -0.00089 -3.05560 D24 1.13204 -0.00001 0.00046 -0.00206 -0.00159 1.13044 D25 -3.12529 0.00000 0.00024 -0.00147 -0.00123 -3.12652 D26 1.07836 -0.00004 0.00009 -0.00131 -0.00123 1.07714 D27 -1.01807 -0.00007 0.00006 -0.00199 -0.00193 -1.02000 D28 -2.82035 -0.00007 -0.00438 -0.00054 -0.00493 -2.82528 D29 -0.71291 -0.00001 -0.00456 -0.00068 -0.00524 -0.71815 D30 1.29328 0.00002 -0.00503 -0.00077 -0.00581 1.28747 D31 -0.73279 -0.00010 -0.00478 -0.00011 -0.00489 -0.73768 D32 1.37465 -0.00004 -0.00496 -0.00024 -0.00521 1.36944 D33 -2.90235 -0.00001 -0.00543 -0.00034 -0.00577 -2.90812 D34 1.39217 -0.00015 -0.00444 -0.00045 -0.00490 1.38728 D35 -2.78357 -0.00009 -0.00462 -0.00059 -0.00521 -2.78879 D36 -0.77738 -0.00006 -0.00510 -0.00068 -0.00578 -0.78316 D37 -0.91358 0.00005 -0.00196 -0.00211 -0.00407 -0.91765 D38 -3.11402 0.00005 -0.00258 -0.00304 -0.00562 -3.11965 D39 1.12770 0.00001 -0.00263 -0.00233 -0.00496 1.12274 D40 -2.99230 -0.00004 -0.00206 -0.00180 -0.00386 -2.99615 D41 1.09044 -0.00004 -0.00269 -0.00272 -0.00541 1.08503 D42 -0.95102 -0.00009 -0.00273 -0.00202 -0.00475 -0.95577 D43 1.19911 0.00000 -0.00167 -0.00186 -0.00353 1.19558 D44 -1.00134 -0.00000 -0.00230 -0.00278 -0.00508 -1.00642 D45 -3.04280 -0.00004 -0.00234 -0.00208 -0.00442 -3.04722 D46 -1.72121 0.00004 0.01526 0.01291 0.02817 -1.69304 D47 0.45637 0.00004 0.01602 0.01377 0.02980 0.48616 D48 2.48264 0.00014 0.01540 0.01301 0.02840 2.51104 D49 -2.81366 -0.00000 0.00802 0.00209 0.01011 -2.80354 D50 -0.75437 0.00000 0.00973 0.00057 0.01029 -0.74408 D51 1.31504 -0.00006 0.00934 0.00071 0.01005 1.32510 D52 1.27669 0.00007 0.00666 0.00080 0.00746 1.28414 D53 -2.94722 0.00007 0.00837 -0.00073 0.00764 -2.93958 D54 -0.87780 0.00001 0.00798 -0.00059 0.00740 -0.87040 D55 -0.74136 -0.00003 0.00797 0.00155 0.00953 -0.73183 D56 1.31792 -0.00002 0.00969 0.00003 0.00971 1.32763 D57 -2.89584 -0.00009 0.00930 0.00017 0.00947 -2.88638 D58 -2.59034 0.00002 -0.01627 0.01172 -0.00455 -2.59489 D59 0.57691 -0.00001 -0.01526 0.01171 -0.00356 0.57336 D60 1.59053 -0.00002 -0.01822 0.01308 -0.00514 1.58539 D61 -1.52540 -0.00005 -0.01721 0.01307 -0.00414 -1.52955 D62 -0.42606 0.00011 -0.01705 0.01310 -0.00394 -0.43001 D63 2.74119 0.00008 -0.01604 0.01309 -0.00295 2.73824 D64 -3.09059 0.00003 -0.00101 0.00084 -0.00017 -3.09076 D65 0.02501 0.00006 -0.00201 0.00084 -0.00118 0.02384 Item Value Threshold Converged? Maximum Force 0.000658 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.048370 0.010000 NO RMS Displacement 0.008289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509072 0.000000 3 C 2.456992 1.509923 0.000000 4 C 2.452515 1.513799 2.462122 0.000000 5 C 2.460688 1.534879 2.517507 2.511336 0.000000 6 C 3.854783 2.600106 2.932430 3.273412 1.537259 7 O 4.442903 2.984202 3.234151 2.997872 2.453813 8 C 4.955999 3.926322 4.393701 4.583200 2.517567 9 C 6.223186 5.085871 5.187399 5.729349 3.840922 10 O 7.313744 6.202392 6.447495 6.702394 4.871227 11 O 6.425378 5.254742 5.002756 6.000563 4.237382 12 H 1.091211 2.129634 3.403597 2.712712 2.631561 13 H 1.091023 2.131858 2.649189 3.401931 2.717621 14 H 1.091076 2.128029 2.707112 2.625306 3.412270 15 H 2.727017 2.132828 1.091249 3.410099 2.693633 16 H 2.615362 2.119971 1.090922 2.706156 3.445623 17 H 3.400983 2.131028 1.089137 2.645707 2.806354 18 H 2.683333 2.125362 2.639441 1.091213 3.446474 19 H 2.636414 2.128350 3.403734 1.091496 2.741808 20 H 3.391741 2.122074 2.711303 1.087525 2.709361 21 H 2.484965 2.114925 2.863000 3.396949 1.093669 22 H 2.754876 2.112271 3.413229 2.573299 1.094059 23 H 4.097673 2.885342 2.655299 3.785559 2.163464 24 H 5.030658 3.651794 4.131731 3.459466 2.933645 25 H 4.873306 4.132177 4.658009 5.032620 2.641777 26 H 5.319751 4.322050 5.042502 4.693118 2.914901 27 H 8.088313 6.939126 7.021280 7.460336 5.673697 6 7 8 9 10 6 C 0.000000 7 O 1.422524 0.000000 8 C 1.531826 2.458699 0.000000 9 C 2.509804 3.084138 1.527349 0.000000 10 O 3.629410 3.995415 2.370634 1.341830 0.000000 11 O 2.846770 3.375316 2.418340 1.208507 2.261872 12 H 4.149943 4.737588 5.028665 6.435605 7.390466 13 H 4.028079 4.882548 5.001656 6.181176 7.318781 14 H 4.692649 5.073213 5.917817 7.128995 8.250784 15 H 3.054789 3.733034 4.326153 5.017141 6.328170 16 H 3.992429 4.130877 5.468836 6.264093 7.521379 17 H 2.659791 2.593221 4.162065 4.734678 5.972947 18 H 4.209441 3.875227 5.598088 6.673677 7.698834 19 H 3.703149 3.503001 4.765445 6.065344 6.899777 20 H 2.929403 2.220892 4.237538 5.207232 6.125694 21 H 2.156360 3.374363 2.759013 4.019832 5.072296 22 H 2.194064 2.814912 2.767646 4.247606 5.048973 23 H 1.094019 2.016124 2.121377 2.558853 3.863681 24 H 1.977413 0.971005 2.457723 3.086577 3.694362 25 H 2.179426 3.393612 1.098144 2.122744 2.853025 26 H 2.188495 2.684415 1.096522 2.171741 2.459157 27 H 4.342485 4.635118 3.217178 1.884850 0.978022 11 12 13 14 15 11 O 0.000000 12 H 6.825531 0.000000 13 H 6.289303 1.788664 0.000000 14 H 7.249068 1.786643 1.787534 0.000000 15 H 4.718724 3.693527 2.461203 3.135282 0.000000 16 H 6.036234 3.637864 2.886100 2.403423 1.786017 17 H 4.466479 4.231400 3.676208 3.660660 1.792772 18 H 6.825531 3.099521 3.649209 2.390978 3.659298 19 H 6.524119 2.434948 3.661505 2.894366 4.233375 20 H 5.461525 3.675490 4.223750 3.639896 3.678501 21 H 4.349799 2.669782 2.297671 3.537113 2.628462 22 H 4.883698 2.484463 3.217140 3.691664 3.722070 23 H 2.408464 4.621979 4.067925 4.859592 2.512500 24 H 3.647716 5.141215 5.532278 5.699781 4.638170 25 H 2.891476 4.883847 4.726279 5.913106 4.386406 26 H 3.263011 5.195772 5.523940 6.273499 5.139460 27 H 2.330412 8.240057 8.045783 9.000199 6.849669 16 17 18 19 20 16 H 0.000000 17 H 1.786005 0.000000 18 H 2.422046 2.906302 0.000000 19 H 3.664283 3.668697 1.786288 0.000000 20 H 3.119719 2.438181 1.798364 1.792659 0.000000 21 H 3.760546 3.369374 4.204259 3.587455 3.740366 22 H 4.214248 3.682401 3.596885 2.352825 2.823943 23 H 3.728279 2.306462 4.549249 4.421941 3.466801 24 H 5.004698 3.541277 4.403298 3.713615 2.646074 25 H 5.721442 4.653846 6.026682 5.140251 4.900303 26 H 6.069802 4.801614 5.766453 4.661975 4.306588 27 H 8.082949 6.472656 8.415661 7.737835 6.830368 21 22 23 24 25 21 H 0.000000 22 H 1.774455 0.000000 23 H 2.448348 3.084430 0.000000 24 H 3.866386 2.963938 2.774987 0.000000 25 H 2.442952 2.888545 2.574815 3.477487 0.000000 26 H 3.326206 2.746175 3.043656 2.286314 1.758245 27 H 5.843482 5.944314 4.389065 4.395630 3.658702 26 27 26 H 0.000000 27 H 3.418582 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264171 0.439023 1.113206 2 7 0 -2.210542 0.089503 0.090954 3 6 0 -2.121067 1.205536 -0.922127 4 6 0 -2.629515 -1.183577 -0.612832 5 6 0 -0.881133 -0.106342 0.832690 6 6 0 0.383125 -0.038928 -0.039246 7 8 0 0.306972 -0.918181 -1.154902 8 6 0 1.630358 -0.280402 0.816668 9 6 0 2.872956 0.244584 0.100333 10 8 0 3.957134 -0.482707 0.410352 11 8 0 2.872948 1.210052 -0.626552 12 1 0 -3.284291 -0.337195 1.879900 13 1 0 -3.020127 1.403055 1.561998 14 1 0 -4.233092 0.493984 0.614589 15 1 0 -1.755423 2.107432 -0.428454 16 1 0 -3.120612 1.381341 -1.322271 17 1 0 -1.446216 0.906241 -1.722889 18 1 0 -3.567511 -0.991854 -1.136429 19 1 0 -2.776801 -1.961587 0.138414 20 1 0 -1.840525 -1.463618 -1.306938 21 1 0 -0.836834 0.687475 1.583692 22 1 0 -0.969216 -1.066497 1.349708 23 1 0 0.482681 0.966132 -0.459745 24 1 0 0.766227 -1.749752 -0.953838 25 1 0 1.561483 0.261326 1.769405 26 1 0 1.748838 -1.340748 1.069630 27 1 0 4.725460 -0.074930 -0.036773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4794146 0.4742219 0.4730470 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.6363826317 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) 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) 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) = -556.567073304 A.U. after 12 cycles Convg = 0.3722D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000503872 RMS 0.000085367 Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.09D-01 RLast= 6.20D-02 DXMaxT set to 1.86D-01 Eigenvalues --- 0.00050 0.00114 0.00251 0.00360 0.00404 Eigenvalues --- 0.00574 0.00710 0.00806 0.03460 0.03705 Eigenvalues --- 0.04117 0.04378 0.04593 0.04762 0.05015 Eigenvalues --- 0.05111 0.05406 0.05658 0.05779 0.05855 Eigenvalues --- 0.05952 0.05994 0.06140 0.06227 0.06537 Eigenvalues --- 0.07825 0.09046 0.09456 0.12759 0.12992 Eigenvalues --- 0.15433 0.15534 0.15584 0.15995 0.16007 Eigenvalues --- 0.16112 0.16163 0.16290 0.16385 0.17015 Eigenvalues --- 0.17936 0.18549 0.18796 0.21527 0.22814 Eigenvalues --- 0.23394 0.26611 0.27231 0.28518 0.29386 Eigenvalues --- 0.30519 0.31751 0.33152 0.33825 0.34000 Eigenvalues --- 0.34200 0.34264 0.34341 0.34405 0.34425 Eigenvalues --- 0.34490 0.34511 0.34539 0.34605 0.34815 Eigenvalues --- 0.35125 0.35574 0.36029 0.41970 0.50192 Eigenvalues --- 0.51825 0.55870 0.66036 0.91256 1.00406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.71304 -0.11866 0.54252 -0.28560 0.03517 DIIS coeff's: 0.18102 -0.36382 0.23354 -0.00753 -0.07264 DIIS coeff's: 0.14295 Cosine: 0.793 > 0.500 Length: 0.943 GDIIS step was calculated using 11 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00456925 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85173 0.00004 -0.00026 0.00017 -0.00009 2.85165 R2 2.06209 -0.00006 -0.00003 0.00002 -0.00001 2.06208 R3 2.06173 0.00001 0.00005 -0.00009 -0.00004 2.06170 R4 2.06183 -0.00002 0.00001 0.00001 0.00001 2.06185 R5 2.85334 0.00001 -0.00006 -0.00018 -0.00024 2.85310 R6 2.86067 -0.00004 -0.00007 0.00002 -0.00004 2.86062 R7 2.90050 0.00017 0.00031 -0.00012 0.00019 2.90069 R8 2.06216 0.00001 0.00002 0.00001 0.00003 2.06219 R9 2.06154 0.00004 0.00006 0.00001 0.00006 2.06161 R10 2.05817 0.00009 0.00004 0.00000 0.00005 2.05822 R11 2.06209 -0.00002 0.00003 0.00006 0.00008 2.06218 R12 2.06263 -0.00004 -0.00005 0.00003 -0.00002 2.06261 R13 2.05512 0.00002 -0.00008 0.00012 0.00004 2.05517 R14 2.90500 0.00000 0.00010 0.00008 0.00017 2.90517 R15 2.06673 -0.00004 0.00000 -0.00008 -0.00008 2.06666 R16 2.06747 -0.00001 -0.00007 0.00000 -0.00006 2.06741 R17 2.68818 -0.00001 0.00017 -0.00009 0.00007 2.68825 R18 2.89473 -0.00012 -0.00016 -0.00019 -0.00035 2.89438 R19 2.06740 -0.00005 0.00003 -0.00006 -0.00003 2.06737 R20 1.83493 0.00000 -0.00009 0.00019 0.00010 1.83503 R21 2.88627 -0.00022 -0.00004 -0.00032 -0.00036 2.88591 R22 2.07519 0.00001 -0.00005 0.00017 0.00011 2.07530 R23 2.07213 0.00000 0.00002 0.00007 0.00009 2.07222 R24 2.53569 0.00050 0.00049 0.00006 0.00055 2.53624 R25 2.28375 -0.00006 -0.00002 -0.00002 -0.00003 2.28371 R26 1.84819 -0.00031 -0.00011 -0.00015 -0.00025 1.84794 A1 1.90082 -0.00003 0.00003 0.00019 0.00021 1.90104 A2 1.90406 0.00014 0.00035 -0.00040 -0.00005 1.90401 A3 1.89877 0.00004 -0.00005 0.00027 0.00022 1.89899 A4 1.92159 -0.00003 -0.00013 0.00029 0.00016 1.92175 A5 1.91830 -0.00002 -0.00006 -0.00010 -0.00016 1.91814 A6 1.91996 -0.00009 -0.00012 -0.00025 -0.00037 1.91959 A7 1.90148 -0.00010 -0.00021 -0.00010 -0.00031 1.90116 A8 1.89281 0.00008 -0.00002 0.00008 0.00006 1.89287 A9 1.88276 0.00003 -0.00018 0.00020 0.00002 1.88278 A10 1.90293 0.00003 0.00011 0.00019 0.00030 1.90324 A11 1.94682 0.00009 0.00055 -0.00034 0.00021 1.94703 A12 1.93594 -0.00013 -0.00027 -0.00002 -0.00029 1.93565 A13 1.90414 -0.00002 -0.00002 -0.00018 -0.00020 1.90393 A14 1.88696 0.00014 0.00004 0.00027 0.00031 1.88726 A15 1.90382 0.00012 0.00022 -0.00032 -0.00010 1.90372 A16 1.91745 -0.00008 -0.00022 -0.00005 -0.00027 1.91717 A17 1.93062 -0.00004 0.00004 0.00020 0.00024 1.93086 A18 1.92019 -0.00012 -0.00005 0.00007 0.00003 1.92021 A19 1.88939 0.00013 0.00006 0.00042 0.00048 1.88987 A20 1.89316 0.00007 0.00023 0.00025 0.00048 1.89364 A21 1.88861 -0.00020 -0.00030 -0.00002 -0.00032 1.88829 A22 1.91718 -0.00006 -0.00004 -0.00020 -0.00024 1.91694 A23 1.94187 0.00003 -0.00009 -0.00022 -0.00031 1.94156 A24 1.93225 0.00004 0.00014 -0.00020 -0.00006 1.93219 A25 2.01819 0.00004 -0.00010 -0.00001 -0.00012 2.01808 A26 1.84867 0.00007 0.00024 -0.00013 0.00012 1.84879 A27 1.84483 -0.00007 -0.00030 -0.00013 -0.00043 1.84440 A28 1.90112 -0.00002 0.00030 -0.00057 -0.00028 1.90084 A29 1.95276 -0.00004 -0.00025 0.00076 0.00051 1.95326 A30 1.89204 0.00002 0.00014 0.00006 0.00021 1.89225 A31 1.95381 -0.00001 -0.00075 0.00118 0.00044 1.95424 A32 1.92387 0.00011 -0.00001 0.00010 0.00010 1.92396 A33 1.91043 -0.00008 -0.00023 -0.00032 -0.00055 1.90988 A34 1.96532 -0.00012 0.00029 -0.00046 -0.00017 1.96516 A35 1.84550 0.00000 0.00044 -0.00091 -0.00047 1.84503 A36 1.86031 0.00009 0.00031 0.00031 0.00061 1.86093 A37 1.91943 0.00002 0.00011 -0.00019 -0.00008 1.91935 A38 1.92428 0.00020 0.00073 0.00018 0.00091 1.92520 A39 1.93471 -0.00001 0.00042 -0.00053 -0.00010 1.93461 A40 1.94907 -0.00006 -0.00037 0.00028 -0.00010 1.94897 A41 1.86332 -0.00006 0.00016 -0.00005 0.00013 1.86345 A42 1.93122 -0.00008 -0.00055 0.00011 -0.00044 1.93078 A43 1.85841 0.00001 -0.00042 -0.00002 -0.00044 1.85797 A44 1.94194 -0.00013 -0.00084 0.00025 -0.00059 1.94136 A45 2.16119 0.00020 0.00079 -0.00019 0.00060 2.16179 A46 2.17972 -0.00008 0.00004 -0.00008 -0.00003 2.17968 A47 1.87877 0.00005 0.00014 -0.00008 0.00006 1.87884 D1 -3.07957 -0.00001 0.00038 0.00133 0.00172 -3.07785 D2 1.13450 -0.00004 0.00038 0.00112 0.00150 1.13600 D3 -0.96350 0.00006 0.00082 0.00098 0.00180 -0.96170 D4 -0.98173 0.00002 0.00045 0.00156 0.00201 -0.97972 D5 -3.05084 -0.00001 0.00044 0.00135 0.00179 -3.04905 D6 1.13435 0.00008 0.00088 0.00121 0.00209 1.13644 D7 1.11291 0.00001 0.00047 0.00118 0.00166 1.11456 D8 -0.95621 -0.00002 0.00047 0.00097 0.00144 -0.95477 D9 -3.05420 0.00007 0.00091 0.00083 0.00174 -3.05246 D10 1.14376 -0.00002 0.00063 -0.00198 -0.00136 1.14241 D11 -0.94091 0.00001 0.00089 -0.00198 -0.00109 -0.94201 D12 -3.02871 0.00000 0.00080 -0.00205 -0.00125 -3.02996 D13 -3.07667 0.00004 0.00055 -0.00184 -0.00129 -3.07796 D14 1.12184 0.00007 0.00081 -0.00184 -0.00103 1.12081 D15 -0.96596 0.00006 0.00072 -0.00190 -0.00118 -0.96714 D16 -0.93272 -0.00004 0.00065 -0.00195 -0.00131 -0.93403 D17 -3.01740 -0.00001 0.00091 -0.00195 -0.00104 -3.01845 D18 1.17798 -0.00002 0.00082 -0.00202 -0.00120 1.17678 D19 1.09211 -0.00001 -0.00117 0.00065 -0.00052 1.09160 D20 -0.98741 -0.00006 -0.00129 0.00051 -0.00078 -0.98819 D21 -3.08455 -0.00003 -0.00142 0.00062 -0.00079 -3.08534 D22 -0.97608 0.00005 -0.00097 0.00062 -0.00034 -0.97642 D23 -3.05560 0.00000 -0.00109 0.00048 -0.00061 -3.05621 D24 1.13044 0.00003 -0.00122 0.00059 -0.00062 1.12982 D25 -3.12652 -0.00001 -0.00155 0.00093 -0.00063 -3.12715 D26 1.07714 -0.00005 -0.00168 0.00079 -0.00089 1.07625 D27 -1.02000 -0.00002 -0.00180 0.00090 -0.00091 -1.02091 D28 -2.82528 -0.00000 0.00267 0.00015 0.00282 -2.82246 D29 -0.71815 0.00004 0.00316 -0.00068 0.00248 -0.71567 D30 1.28747 0.00007 0.00330 -0.00072 0.00257 1.29005 D31 -0.73768 -0.00006 0.00262 -0.00005 0.00257 -0.73511 D32 1.36944 -0.00001 0.00311 -0.00088 0.00223 1.37167 D33 -2.90812 0.00001 0.00325 -0.00092 0.00233 -2.90579 D34 1.38728 -0.00005 0.00295 -0.00006 0.00290 1.39018 D35 -2.78879 -0.00000 0.00344 -0.00088 0.00256 -2.78622 D36 -0.78316 0.00003 0.00358 -0.00093 0.00266 -0.78050 D37 -0.91765 0.00011 0.00516 0.00078 0.00594 -0.91171 D38 -3.11965 0.00018 0.00534 0.00042 0.00576 -3.11389 D39 1.12274 0.00006 0.00511 0.00017 0.00528 1.12801 D40 -2.99615 0.00001 0.00470 0.00137 0.00607 -2.99009 D41 1.08503 0.00008 0.00487 0.00101 0.00589 1.09092 D42 -0.95577 -0.00004 0.00464 0.00076 0.00541 -0.95036 D43 1.19558 0.00002 0.00448 0.00120 0.00568 1.20125 D44 -1.00642 0.00009 0.00466 0.00083 0.00549 -1.00092 D45 -3.04722 -0.00003 0.00443 0.00059 0.00501 -3.04221 D46 -1.69304 -0.00001 -0.00854 0.01547 0.00693 -1.68611 D47 0.48616 0.00004 -0.00890 0.01618 0.00727 0.49344 D48 2.51104 0.00009 -0.00812 0.01577 0.00764 2.51868 D49 -2.80354 -0.00006 0.00086 -0.00336 -0.00250 -2.80604 D50 -0.74408 -0.00002 0.00181 -0.00364 -0.00183 -0.74591 D51 1.32510 -0.00005 0.00131 -0.00383 -0.00252 1.32258 D52 1.28414 -0.00005 0.00163 -0.00466 -0.00302 1.28112 D53 -2.93958 -0.00000 0.00257 -0.00493 -0.00236 -2.94193 D54 -0.87040 -0.00004 0.00208 -0.00512 -0.00304 -0.87344 D55 -0.73183 -0.00005 0.00077 -0.00351 -0.00274 -0.73457 D56 1.32763 -0.00000 0.00171 -0.00378 -0.00207 1.32556 D57 -2.88638 -0.00004 0.00122 -0.00397 -0.00276 -2.88913 D58 -2.59489 0.00006 -0.00808 0.00624 -0.00185 -2.59674 D59 0.57336 0.00001 -0.00825 0.00717 -0.00109 0.57227 D60 1.58539 -0.00000 -0.00912 0.00680 -0.00232 1.58308 D61 -1.52955 -0.00006 -0.00929 0.00774 -0.00156 -1.53110 D62 -0.43001 0.00006 -0.00844 0.00680 -0.00164 -0.43164 D63 2.73824 0.00000 -0.00861 0.00773 -0.00088 2.73736 D64 -3.09076 0.00001 -0.00014 0.00118 0.00103 -3.08973 D65 0.02384 0.00007 0.00005 0.00023 0.00028 0.02411 Item Value Threshold Converged? Maximum Force 0.000504 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.021712 0.010000 NO RMS Displacement 0.004570 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509027 0.000000 3 C 2.456577 1.509797 0.000000 4 C 2.452512 1.513777 2.462266 0.000000 5 C 2.460749 1.534979 2.517668 2.511149 0.000000 6 C 3.854401 2.600174 2.931492 3.274855 1.537351 7 O 4.441501 2.981841 3.226175 2.998973 2.454282 8 C 4.956510 3.926244 4.394732 4.581281 2.517577 9 C 6.224784 5.087458 5.190791 5.729612 3.841739 10 O 7.314195 6.202585 6.449906 6.700309 4.871118 11 O 6.429224 5.259249 5.009489 6.004914 4.239905 12 H 1.091204 2.129746 3.403297 2.713641 2.630941 13 H 1.091002 2.131766 2.647744 3.401805 2.718665 14 H 1.091082 2.128155 2.707657 2.624856 3.412378 15 H 2.725721 2.132581 1.091266 3.410141 2.694215 16 H 2.615659 2.120113 1.090956 2.706120 3.445988 17 H 3.400694 2.130865 1.089162 2.646384 2.805881 18 H 2.683526 2.125731 2.640286 1.091257 3.446647 19 H 2.637222 2.128679 3.404032 1.091487 2.741531 20 H 3.391615 2.121836 2.710958 1.087547 2.709237 21 H 2.484170 2.115071 2.864398 3.396458 1.093627 22 H 2.755940 2.112001 3.412815 2.571529 1.094024 23 H 4.096886 2.887252 2.657785 3.790686 2.163134 24 H 5.025148 3.644449 4.121247 3.451253 2.931039 25 H 4.875468 4.133893 4.662384 5.031602 2.642390 26 H 5.318466 4.319191 5.040356 4.686993 2.913626 27 H 8.089614 6.940513 7.025273 7.459943 5.674165 6 7 8 9 10 6 C 0.000000 7 O 1.422561 0.000000 8 C 1.531640 2.458435 0.000000 9 C 2.510294 3.082898 1.527158 0.000000 10 O 3.630111 3.995742 2.370231 1.342122 0.000000 11 O 2.847949 3.373213 2.418533 1.208490 2.262099 12 H 4.149687 4.739295 5.027849 6.435464 7.388957 13 H 4.027387 4.879788 5.004327 6.184319 7.321650 14 H 4.692641 5.071112 5.918244 7.131131 8.251364 15 H 3.053785 3.725186 4.329476 5.022712 6.333437 16 H 3.991640 4.122868 5.469682 6.267387 7.523502 17 H 2.658312 2.582550 4.161600 4.736986 5.974198 18 H 4.210911 3.874689 5.596800 6.674866 7.697534 19 H 3.704728 3.507333 4.762566 6.064147 6.895848 20 H 2.931367 2.222340 4.235087 5.207183 6.123232 21 H 2.156207 3.374178 2.761637 4.022805 5.074769 22 H 2.194480 2.818355 2.765710 4.246122 5.045992 23 H 1.094005 2.015796 2.121671 2.561335 3.866502 24 H 1.977431 0.971058 2.459177 3.088667 3.698186 25 H 2.179233 3.393604 1.098204 2.122719 2.851666 26 H 2.188300 2.685175 1.096572 2.171289 2.458348 27 H 4.343549 4.635423 3.216751 1.885048 0.977888 11 12 13 14 15 11 O 0.000000 12 H 6.827423 0.000000 13 H 6.293479 1.788741 0.000000 14 H 7.254312 1.786543 1.787289 0.000000 15 H 4.726739 3.691988 2.458669 3.135043 0.000000 16 H 6.043212 3.638481 2.885077 2.404755 1.785887 17 H 4.472768 4.231311 3.674810 3.661435 1.792953 18 H 6.831273 3.100649 3.648924 2.390723 3.659795 19 H 6.526796 2.436889 3.662556 2.894328 4.233523 20 H 5.465851 3.676377 4.223443 3.639398 3.678512 21 H 4.353618 2.666751 2.298638 3.536865 2.630584 22 H 4.884101 2.485481 3.220069 3.691850 3.722528 23 H 2.412247 4.620510 4.064911 4.860549 2.512468 24 H 3.649035 5.138470 5.527690 5.692447 4.630111 25 H 2.892394 4.883026 4.731650 5.915566 4.393670 26 H 3.262755 5.193868 5.525853 6.271152 5.140417 27 H 2.330687 8.239139 8.049064 9.002068 6.856250 16 17 18 19 20 16 H 0.000000 17 H 1.786069 0.000000 18 H 2.422675 2.907977 0.000000 19 H 3.664695 3.669183 1.786168 0.000000 20 H 3.118837 2.438273 1.798228 1.792631 0.000000 21 H 3.762125 3.370234 4.204313 3.586301 3.740311 22 H 4.214037 3.680950 3.595494 2.351050 2.821853 23 H 3.730959 2.311066 4.555011 4.425964 3.473810 24 H 4.992976 3.528577 4.393754 3.708485 2.636153 25 H 5.725929 4.656601 6.026864 5.137225 4.898789 26 H 6.067067 4.797561 5.760558 4.655143 4.299384 27 H 8.086860 6.475805 8.416316 7.735351 6.829805 21 22 23 24 25 21 H 0.000000 22 H 1.774525 0.000000 23 H 2.445754 3.084249 0.000000 24 H 3.865419 2.962875 2.776286 0.000000 25 H 2.446908 2.886053 2.574262 3.478671 0.000000 26 H 3.328360 2.742880 3.044095 2.288159 1.758044 27 H 5.846174 5.941825 4.392652 4.399688 3.657323 26 27 26 H 0.000000 27 H 3.417689 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264693 0.377635 1.135288 2 7 0 -2.211017 0.083080 0.095978 3 6 0 -2.123314 1.250712 -0.857138 4 6 0 -2.628641 -1.152102 -0.673070 5 6 0 -0.881131 -0.149990 0.826212 6 6 0 0.383014 -0.031988 -0.040656 7 8 0 0.306196 -0.842931 -1.206911 8 6 0 1.630207 -0.324986 0.798739 9 6 0 2.874083 0.236934 0.113735 10 8 0 3.956516 -0.509252 0.383615 11 8 0 2.877191 1.241936 -0.557390 12 1 0 -3.282770 -0.436622 1.861501 13 1 0 -3.022580 1.318190 1.632303 14 1 0 -4.234166 0.455918 0.640865 15 1 0 -1.759849 2.126174 -0.316472 16 1 0 -3.122950 1.445580 -1.248212 17 1 0 -1.447418 0.995018 -1.672036 18 1 0 -3.567336 -0.935165 -1.185547 19 1 0 -2.774118 -1.968898 0.036171 20 1 0 -1.839676 -1.393890 -1.381471 21 1 0 -0.838469 0.601793 1.619322 22 1 0 -0.967553 -1.137106 1.289917 23 1 0 0.482605 0.996226 -0.400802 24 1 0 0.759442 -1.687951 -1.053731 25 1 0 1.562911 0.160795 1.781358 26 1 0 1.746355 -1.398440 0.990250 27 1 0 4.726313 -0.078493 -0.038433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4817323 0.4739675 0.4729214 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.6336902871 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) 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) 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) = -556.567079715 A.U. after 12 cycles Convg = 0.6222D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000324319 RMS 0.000071564 Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.44D+00 RLast= 2.51D-02 DXMaxT set to 1.86D-01 Eigenvalues --- 0.00058 0.00143 0.00257 0.00318 0.00435 Eigenvalues --- 0.00548 0.00726 0.01322 0.03602 0.03736 Eigenvalues --- 0.04101 0.04415 0.04617 0.04831 0.05002 Eigenvalues --- 0.05190 0.05300 0.05639 0.05810 0.05818 Eigenvalues --- 0.05957 0.06018 0.06136 0.06207 0.06382 Eigenvalues --- 0.07691 0.09069 0.09424 0.12970 0.13292 Eigenvalues --- 0.15251 0.15501 0.15605 0.15801 0.16001 Eigenvalues --- 0.16006 0.16097 0.16252 0.16438 0.17230 Eigenvalues --- 0.17891 0.18368 0.18556 0.21490 0.23061 Eigenvalues --- 0.24121 0.26707 0.27480 0.28468 0.29132 Eigenvalues --- 0.30134 0.31440 0.33085 0.33787 0.34076 Eigenvalues --- 0.34210 0.34269 0.34305 0.34382 0.34405 Eigenvalues --- 0.34474 0.34512 0.34518 0.34607 0.34766 Eigenvalues --- 0.35066 0.35457 0.36501 0.42140 0.50141 Eigenvalues --- 0.52022 0.54689 0.65925 0.86992 1.00884 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.465 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.55826 0.27942 -1.30185 0.36852 -0.17559 DIIS coeff's: 0.23237 0.06724 0.00194 0.09264 -0.01870 DIIS coeff's: -0.00199 -0.08346 -0.02144 0.01192 -0.01698 DIIS coeff's: 0.00793 -0.00025 Cosine: 0.541 > 0.500 Length: 1.276 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00539484 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85165 0.00006 0.00011 0.00007 0.00017 2.85182 R2 2.06208 -0.00007 -0.00007 -0.00003 -0.00010 2.06198 R3 2.06170 0.00002 0.00001 -0.00003 -0.00002 2.06168 R4 2.06185 -0.00004 -0.00007 0.00007 0.00000 2.06185 R5 2.85310 0.00015 0.00001 0.00006 0.00007 2.85317 R6 2.86062 -0.00010 -0.00010 -0.00001 -0.00011 2.86051 R7 2.90069 0.00014 0.00007 0.00033 0.00040 2.90109 R8 2.06219 -0.00000 0.00002 0.00001 0.00003 2.06222 R9 2.06161 0.00003 0.00006 -0.00000 0.00005 2.06166 R10 2.05822 0.00009 0.00015 -0.00006 0.00009 2.05831 R11 2.06218 -0.00005 -0.00003 -0.00008 -0.00011 2.06207 R12 2.06261 -0.00007 -0.00010 0.00005 -0.00005 2.06256 R13 2.05517 0.00003 0.00003 -0.00006 -0.00002 2.05514 R14 2.90517 0.00004 0.00002 0.00031 0.00033 2.90550 R15 2.06666 -0.00001 -0.00004 -0.00003 -0.00007 2.06659 R16 2.06741 0.00003 0.00001 -0.00003 -0.00002 2.06739 R17 2.68825 -0.00011 0.00010 -0.00021 -0.00011 2.68815 R18 2.89438 -0.00007 -0.00029 -0.00038 -0.00067 2.89371 R19 2.06737 -0.00007 -0.00004 -0.00004 -0.00008 2.06729 R20 1.83503 -0.00002 -0.00005 0.00010 0.00005 1.83508 R21 2.88591 -0.00019 -0.00035 -0.00027 -0.00062 2.88529 R22 2.07530 -0.00001 0.00007 0.00001 0.00007 2.07538 R23 2.07222 -0.00002 0.00002 -0.00003 -0.00001 2.07222 R24 2.53624 0.00032 0.00008 0.00041 0.00049 2.53673 R25 2.28371 -0.00013 -0.00000 -0.00015 -0.00015 2.28356 R26 1.84794 -0.00019 -0.00017 -0.00007 -0.00024 1.84770 A1 1.90104 -0.00011 -0.00017 -0.00004 -0.00021 1.90083 A2 1.90401 0.00019 0.00037 -0.00006 0.00031 1.90432 A3 1.89899 -0.00001 0.00005 -0.00005 -0.00001 1.89898 A4 1.92175 -0.00003 0.00011 0.00009 0.00020 1.92196 A5 1.91814 0.00003 -0.00014 0.00011 -0.00003 1.91810 A6 1.91959 -0.00006 -0.00021 -0.00005 -0.00026 1.91933 A7 1.90116 -0.00005 -0.00019 0.00011 -0.00008 1.90108 A8 1.89287 0.00009 0.00026 0.00004 0.00030 1.89317 A9 1.88278 -0.00001 0.00004 0.00007 0.00011 1.88289 A10 1.90324 -0.00004 0.00003 0.00007 0.00011 1.90335 A11 1.94703 0.00008 -0.00008 -0.00004 -0.00012 1.94691 A12 1.93565 -0.00008 -0.00006 -0.00024 -0.00030 1.93535 A13 1.90393 0.00005 -0.00003 0.00010 0.00007 1.90400 A14 1.88726 0.00008 0.00046 -0.00002 0.00044 1.88770 A15 1.90372 0.00022 0.00031 -0.00014 0.00017 1.90389 A16 1.91717 -0.00009 -0.00035 -0.00016 -0.00050 1.91667 A17 1.93086 -0.00012 -0.00008 0.00010 0.00002 1.93088 A18 1.92021 -0.00013 -0.00029 0.00011 -0.00018 1.92004 A19 1.88987 0.00007 0.00028 -0.00003 0.00025 1.89012 A20 1.89364 -0.00001 0.00009 0.00007 0.00016 1.89380 A21 1.88829 -0.00019 -0.00060 -0.00001 -0.00061 1.88768 A22 1.91694 -0.00000 0.00005 -0.00005 -0.00000 1.91694 A23 1.94156 0.00002 0.00012 -0.00014 -0.00001 1.94155 A24 1.93219 0.00011 0.00005 0.00016 0.00021 1.93240 A25 2.01808 -0.00001 0.00022 -0.00013 0.00009 2.01817 A26 1.84879 0.00003 0.00022 0.00010 0.00032 1.84911 A27 1.84440 0.00007 -0.00012 0.00008 -0.00004 1.84436 A28 1.90084 0.00004 0.00009 -0.00001 0.00008 1.90092 A29 1.95326 -0.00010 -0.00049 0.00001 -0.00049 1.95278 A30 1.89225 -0.00002 0.00011 -0.00004 0.00006 1.89231 A31 1.95424 0.00002 -0.00042 0.00057 0.00015 1.95439 A32 1.92396 0.00003 -0.00018 0.00033 0.00015 1.92411 A33 1.90988 -0.00005 -0.00027 -0.00010 -0.00037 1.90951 A34 1.96516 -0.00008 -0.00032 -0.00064 -0.00095 1.96421 A35 1.84503 0.00001 0.00044 -0.00057 -0.00012 1.84490 A36 1.86093 0.00007 0.00083 0.00036 0.00119 1.86212 A37 1.91935 -0.00013 0.00024 -0.00072 -0.00048 1.91887 A38 1.92520 0.00004 0.00048 -0.00064 -0.00016 1.92504 A39 1.93461 0.00002 -0.00043 0.00009 -0.00035 1.93426 A40 1.94897 -0.00002 -0.00011 0.00006 -0.00004 1.94893 A41 1.86345 -0.00004 -0.00026 0.00003 -0.00024 1.86320 A42 1.93078 0.00000 0.00037 0.00015 0.00053 1.93131 A43 1.85797 -0.00001 -0.00007 0.00034 0.00027 1.85824 A44 1.94136 -0.00003 0.00001 0.00008 0.00010 1.94145 A45 2.16179 0.00010 0.00019 -0.00008 0.00011 2.16190 A46 2.17968 -0.00007 -0.00017 -0.00000 -0.00017 2.17951 A47 1.87884 0.00002 -0.00007 0.00003 -0.00004 1.87879 D1 -3.07785 -0.00003 0.00184 -0.00078 0.00106 -3.07679 D2 1.13600 -0.00002 0.00175 -0.00095 0.00080 1.13680 D3 -0.96170 0.00003 0.00166 -0.00073 0.00093 -0.96076 D4 -0.97972 -0.00003 0.00209 -0.00073 0.00137 -0.97835 D5 -3.04905 -0.00001 0.00201 -0.00090 0.00111 -3.04794 D6 1.13644 0.00003 0.00191 -0.00067 0.00124 1.13768 D7 1.11456 0.00001 0.00209 -0.00086 0.00123 1.11579 D8 -0.95477 0.00002 0.00200 -0.00103 0.00097 -0.95380 D9 -3.05246 0.00007 0.00191 -0.00081 0.00110 -3.05136 D10 1.14241 -0.00003 0.00051 -0.00035 0.00016 1.14257 D11 -0.94201 0.00000 0.00068 -0.00021 0.00047 -0.94154 D12 -3.02996 -0.00001 0.00058 -0.00025 0.00033 -3.02963 D13 -3.07796 0.00004 0.00074 -0.00020 0.00054 -3.07742 D14 1.12081 0.00007 0.00090 -0.00006 0.00084 1.12166 D15 -0.96714 0.00006 0.00080 -0.00010 0.00070 -0.96644 D16 -0.93403 -0.00004 0.00063 -0.00048 0.00015 -0.93389 D17 -3.01845 -0.00001 0.00080 -0.00034 0.00045 -3.01799 D18 1.17678 -0.00002 0.00070 -0.00038 0.00031 1.17710 D19 1.09160 0.00000 -0.00209 0.00006 -0.00203 1.08956 D20 -0.98819 -0.00003 -0.00236 0.00009 -0.00227 -0.99046 D21 -3.08534 -0.00004 -0.00213 -0.00014 -0.00226 -3.08761 D22 -0.97642 0.00003 -0.00203 -0.00014 -0.00217 -0.97859 D23 -3.05621 -0.00001 -0.00230 -0.00010 -0.00240 -3.05861 D24 1.12982 -0.00002 -0.00207 -0.00033 -0.00240 1.12742 D25 -3.12715 0.00001 -0.00192 0.00003 -0.00189 -3.12904 D26 1.07625 -0.00003 -0.00219 0.00007 -0.00213 1.07413 D27 -1.02091 -0.00004 -0.00196 -0.00016 -0.00212 -1.02303 D28 -2.82246 -0.00007 0.00041 -0.00042 -0.00001 -2.82247 D29 -0.71567 -0.00000 0.00083 -0.00044 0.00039 -0.71528 D30 1.29005 0.00002 0.00099 -0.00041 0.00059 1.29064 D31 -0.73511 -0.00009 0.00016 -0.00027 -0.00011 -0.73522 D32 1.37167 -0.00002 0.00058 -0.00029 0.00029 1.37196 D33 -2.90579 0.00000 0.00074 -0.00025 0.00049 -2.90530 D34 1.39018 -0.00013 0.00011 -0.00037 -0.00026 1.38991 D35 -2.78622 -0.00007 0.00053 -0.00039 0.00013 -2.78609 D36 -0.78050 -0.00005 0.00069 -0.00036 0.00033 -0.78017 D37 -0.91171 -0.00002 0.00134 0.00041 0.00175 -0.90996 D38 -3.11389 0.00004 0.00221 0.00056 0.00278 -3.11111 D39 1.12801 -0.00003 0.00147 -0.00001 0.00146 1.12947 D40 -2.99009 -0.00008 0.00084 0.00038 0.00121 -2.98887 D41 1.09092 -0.00002 0.00171 0.00053 0.00223 1.09316 D42 -0.95036 -0.00009 0.00096 -0.00004 0.00092 -0.94944 D43 1.20125 -0.00002 0.00096 0.00043 0.00139 1.20264 D44 -1.00092 0.00004 0.00183 0.00058 0.00241 -0.99852 D45 -3.04221 -0.00003 0.00108 0.00001 0.00109 -3.04112 D46 -1.68611 0.00000 -0.00258 0.00252 -0.00006 -1.68618 D47 0.49344 -0.00000 -0.00341 0.00291 -0.00049 0.49295 D48 2.51868 0.00004 -0.00229 0.00267 0.00037 2.51905 D49 -2.80604 -0.00001 -0.00680 0.00019 -0.00662 -2.81266 D50 -0.74591 -0.00002 -0.00712 -0.00012 -0.00724 -0.75314 D51 1.32258 -0.00003 -0.00756 0.00041 -0.00715 1.31543 D52 1.28112 -0.00000 -0.00586 -0.00035 -0.00621 1.27491 D53 -2.94193 -0.00001 -0.00618 -0.00065 -0.00683 -2.94876 D54 -0.87344 -0.00002 -0.00662 -0.00013 -0.00675 -0.88019 D55 -0.73457 -0.00001 -0.00674 0.00046 -0.00628 -0.74085 D56 1.32556 -0.00003 -0.00706 0.00015 -0.00690 1.31866 D57 -2.88913 -0.00003 -0.00750 0.00068 -0.00681 -2.89595 D58 -2.59674 0.00007 0.00676 0.00236 0.00912 -2.58761 D59 0.57227 -0.00001 0.00528 0.00241 0.00769 0.57996 D60 1.58308 0.00004 0.00719 0.00260 0.00978 1.59286 D61 -1.53110 -0.00004 0.00571 0.00264 0.00835 -1.52275 D62 -0.43164 0.00007 0.00723 0.00210 0.00933 -0.42232 D63 2.73736 -0.00001 0.00575 0.00214 0.00790 2.74526 D64 -3.08973 -0.00002 0.00021 0.00053 0.00073 -3.08899 D65 0.02411 0.00007 0.00170 0.00048 0.00219 0.02630 Item Value Threshold Converged? Maximum Force 0.000324 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.030406 0.010000 NO RMS Displacement 0.005396 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509119 0.000000 3 C 2.456610 1.509834 0.000000 4 C 2.452804 1.513719 2.462345 0.000000 5 C 2.461096 1.535191 2.517770 2.511014 0.000000 6 C 3.854915 2.600579 2.931809 3.274745 1.537526 7 O 4.441476 2.981524 3.224933 2.998511 2.454509 8 C 4.957194 3.926338 4.395492 4.579646 2.517559 9 C 6.227323 5.088392 5.193486 5.726689 3.842515 10 O 7.314719 6.200302 6.449941 6.691508 4.870012 11 O 6.435135 5.263973 5.016319 6.006676 4.243135 12 H 1.091151 2.129632 3.403168 2.714201 2.630629 13 H 1.090994 2.132065 2.647396 3.402095 2.719874 14 H 1.091084 2.128233 2.708269 2.624788 3.412662 15 H 2.725868 2.132676 1.091282 3.410215 2.694247 16 H 2.615847 2.120491 1.090984 2.707033 3.446351 17 H 3.400853 2.131053 1.089209 2.646347 2.806238 18 H 2.683045 2.125822 2.641587 1.091202 3.446696 19 H 2.638758 2.128731 3.404237 1.091462 2.740409 20 H 3.391609 2.121326 2.709348 1.087536 2.709433 21 H 2.484703 2.115476 2.864873 3.396487 1.093590 22 H 2.756566 2.112150 3.412849 2.571165 1.094016 23 H 4.097349 2.887966 2.658790 3.791324 2.162989 24 H 5.024850 3.643686 4.119811 3.449795 2.931008 25 H 4.879092 4.136278 4.663653 5.033102 2.644772 26 H 5.314466 4.315784 5.038811 4.682262 2.910063 27 H 8.091396 6.939296 7.026695 7.451886 5.673781 6 7 8 9 10 6 C 0.000000 7 O 1.422505 0.000000 8 C 1.531286 2.457313 0.000000 9 C 2.509596 3.077662 1.526831 0.000000 10 O 3.627390 3.985374 2.370239 1.342382 0.000000 11 O 2.849440 3.371125 2.418236 1.208409 2.262160 12 H 4.149598 4.739451 5.027384 6.436221 7.387525 13 H 4.028630 4.880105 5.006867 6.190006 7.327251 14 H 4.693201 5.070772 5.918751 7.133436 8.250778 15 H 3.053974 3.723822 4.331071 5.027981 6.337998 16 H 3.992127 4.121936 5.470444 6.269930 7.522985 17 H 2.658889 2.581137 4.162278 4.738529 5.972116 18 H 4.211604 3.874897 5.595941 6.673377 7.689818 19 H 3.703034 3.505611 4.758702 6.058441 6.883741 20 H 2.931234 2.221901 4.233506 5.202722 6.112172 21 H 2.156392 3.374273 2.762846 4.026779 5.079215 22 H 2.194283 2.818834 2.764316 4.244244 5.041223 23 H 1.093963 2.015625 2.122234 2.564255 3.868467 24 H 1.977081 0.971083 2.457212 3.080549 3.683155 25 H 2.178695 3.393137 1.098243 2.122279 2.856015 26 H 2.187956 2.686338 1.096569 2.171378 2.456781 27 H 4.341312 4.625172 3.216529 1.885150 0.977760 11 12 13 14 15 11 O 0.000000 12 H 6.831282 0.000000 13 H 6.301661 1.788818 0.000000 14 H 7.260760 1.786481 1.787119 0.000000 15 H 4.735471 3.691702 2.458509 3.136048 0.000000 16 H 6.050163 3.638867 2.884155 2.405691 1.785608 17 H 4.478685 4.231360 3.674783 3.661878 1.793017 18 H 6.835093 3.100115 3.648438 2.389810 3.660975 19 H 6.525783 2.438845 3.664073 2.895788 4.233707 20 H 5.465733 3.677238 4.223305 3.638779 3.677030 21 H 4.358925 2.666158 2.300409 3.537597 2.631089 22 H 4.884843 2.485690 3.221760 3.692025 3.722611 23 H 2.417451 4.620184 4.065633 4.861560 2.512895 24 H 3.644265 5.138364 5.528102 5.691568 4.628816 25 H 2.888900 4.886308 4.736587 5.919028 4.394899 26 H 3.263737 5.188210 5.523768 6.266923 5.139586 27 H 2.330675 8.238718 8.056108 9.002924 6.862519 16 17 18 19 20 16 H 0.000000 17 H 1.786020 0.000000 18 H 2.424933 2.909449 0.000000 19 H 3.666286 3.668784 1.786102 0.000000 20 H 3.117779 2.436307 1.798164 1.792732 0.000000 21 H 3.762684 3.370920 4.204513 3.585646 3.740409 22 H 4.214487 3.681067 3.594837 2.349422 2.822546 23 H 3.732006 2.312801 4.556911 4.425126 3.473957 24 H 4.991772 3.526958 4.392724 3.705457 2.635153 25 H 5.727478 4.657147 6.028751 5.137755 4.899825 26 H 6.065359 4.797269 5.756328 4.647110 4.296631 27 H 8.087801 6.474834 8.409575 7.723853 6.819041 21 22 23 24 25 21 H 0.000000 22 H 1.774528 0.000000 23 H 2.445299 3.083866 0.000000 24 H 3.865489 2.962973 2.776010 0.000000 25 H 2.450052 2.888928 2.571854 3.478456 0.000000 26 H 3.325305 2.736870 3.045038 2.289366 1.758252 27 H 5.851426 5.937599 4.395407 4.384687 3.660071 26 27 26 H 0.000000 27 H 3.416540 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267890 0.343444 1.141994 2 7 0 -2.211775 0.078910 0.096967 3 6 0 -2.125763 1.271399 -0.825079 4 6 0 -2.624388 -1.136930 -0.704799 5 6 0 -0.882108 -0.169622 0.822934 6 6 0 0.383158 -0.025669 -0.038673 7 8 0 0.309507 -0.804213 -1.226934 8 6 0 1.629444 -0.340898 0.793336 9 6 0 2.874210 0.233530 0.121174 10 8 0 3.953018 -0.527482 0.364120 11 8 0 2.881267 1.257619 -0.520264 12 1 0 -3.284030 -0.489139 1.847088 13 1 0 -3.030053 1.271971 1.663086 14 1 0 -4.236982 0.430880 0.648354 15 1 0 -1.765306 2.133349 -0.261157 16 1 0 -3.125264 1.474490 -1.212374 17 1 0 -1.448212 1.038989 -1.645620 18 1 0 -3.563903 -0.910441 -1.211488 19 1 0 -2.766373 -1.973099 -0.017813 20 1 0 -1.834214 -1.355870 -1.419239 21 1 0 -0.842475 0.560888 1.635783 22 1 0 -0.966304 -1.168979 1.260047 23 1 0 0.480985 1.012228 -0.370266 24 1 0 0.764196 -1.652223 -1.096020 25 1 0 1.563406 0.123001 1.786601 26 1 0 1.742638 -1.418721 0.960513 27 1 0 4.724006 -0.088615 -0.046961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4841648 0.4739816 0.4728882 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.6696263514 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) 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) 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) = -556.567077814 A.U. after 11 cycles Convg = 0.7072D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000195402 RMS 0.000048080 Step number 21 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.11D+00 RLast= 3.11D-02 DXMaxT set to 9.29D-02 Eigenvalues --- 0.00027 0.00142 0.00265 0.00322 0.00422 Eigenvalues --- 0.00553 0.00722 0.01685 0.03708 0.03852 Eigenvalues --- 0.03897 0.04461 0.04624 0.04793 0.04978 Eigenvalues --- 0.05217 0.05367 0.05659 0.05819 0.05842 Eigenvalues --- 0.05985 0.06049 0.06156 0.06172 0.06380 Eigenvalues --- 0.07431 0.09079 0.09485 0.12925 0.13344 Eigenvalues --- 0.15380 0.15467 0.15734 0.15992 0.16010 Eigenvalues --- 0.16034 0.16137 0.16437 0.16453 0.17167 Eigenvalues --- 0.17788 0.18649 0.18884 0.21467 0.23343 Eigenvalues --- 0.24200 0.26856 0.27461 0.28310 0.28982 Eigenvalues --- 0.30096 0.31600 0.33029 0.33733 0.34156 Eigenvalues --- 0.34201 0.34276 0.34297 0.34402 0.34427 Eigenvalues --- 0.34489 0.34529 0.34549 0.34620 0.34811 Eigenvalues --- 0.35083 0.35553 0.36485 0.41995 0.44357 Eigenvalues --- 0.51385 0.54138 0.64576 0.74277 1.00547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.89976 0.43965 0.65027 -1.24190 0.19756 DIIS coeff's: -0.11017 0.15107 -0.02202 0.11026 0.02422 DIIS coeff's: 0.02065 -0.04201 -0.07488 0.00693 0.00548 DIIS coeff's: -0.01853 0.00946 -0.00286 -0.02058 0.01764 Cosine: 0.646 > 0.500 Length: 0.561 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00264310 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85182 0.00001 0.00008 -0.00002 0.00006 2.85188 R2 2.06198 -0.00003 -0.00003 -0.00001 -0.00005 2.06193 R3 2.06168 0.00004 0.00000 0.00003 0.00003 2.06171 R4 2.06185 -0.00004 -0.00005 0.00003 -0.00002 2.06183 R5 2.85317 0.00009 0.00009 -0.00009 -0.00000 2.85317 R6 2.86051 -0.00006 -0.00005 -0.00001 -0.00006 2.86046 R7 2.90109 0.00002 0.00010 0.00005 0.00015 2.90124 R8 2.06222 -0.00001 -0.00001 -0.00000 -0.00001 2.06221 R9 2.06166 0.00002 0.00002 0.00002 0.00004 2.06170 R10 2.05831 0.00006 0.00007 0.00000 0.00008 2.05839 R11 2.06207 -0.00000 -0.00001 0.00001 -0.00001 2.06207 R12 2.06256 -0.00008 -0.00005 -0.00001 -0.00007 2.06250 R13 2.05514 0.00005 0.00007 -0.00003 0.00004 2.05518 R14 2.90550 -0.00001 -0.00003 0.00011 0.00008 2.90559 R15 2.06659 0.00003 0.00002 -0.00001 0.00001 2.06659 R16 2.06739 0.00004 0.00005 -0.00001 0.00004 2.06743 R17 2.68815 -0.00003 -0.00013 0.00007 -0.00006 2.68808 R18 2.89371 0.00009 0.00009 -0.00000 0.00009 2.89380 R19 2.06729 -0.00005 -0.00007 -0.00002 -0.00009 2.06720 R20 1.83508 -0.00003 0.00004 0.00006 0.00010 1.83518 R21 2.88529 -0.00005 -0.00008 -0.00012 -0.00019 2.88510 R22 2.07538 -0.00002 0.00008 -0.00009 -0.00002 2.07536 R23 2.07222 -0.00004 -0.00001 -0.00004 -0.00006 2.07216 R24 2.53673 0.00020 0.00013 0.00022 0.00035 2.53708 R25 2.28356 -0.00006 -0.00004 -0.00004 -0.00008 2.28348 R26 1.84770 -0.00008 -0.00003 -0.00007 -0.00010 1.84760 A1 1.90083 -0.00006 -0.00021 0.00018 -0.00003 1.90079 A2 1.90432 0.00014 0.00016 0.00019 0.00036 1.90467 A3 1.89898 -0.00004 0.00001 -0.00009 -0.00008 1.89891 A4 1.92196 -0.00005 0.00008 -0.00024 -0.00016 1.92180 A5 1.91810 0.00002 -0.00006 0.00004 -0.00001 1.91809 A6 1.91933 -0.00001 0.00000 -0.00007 -0.00007 1.91926 A7 1.90108 0.00000 0.00001 -0.00007 -0.00006 1.90102 A8 1.89317 0.00006 0.00018 0.00003 0.00021 1.89338 A9 1.88289 -0.00003 -0.00009 0.00005 -0.00004 1.88285 A10 1.90335 -0.00006 -0.00008 -0.00004 -0.00012 1.90323 A11 1.94691 0.00004 -0.00005 0.00000 -0.00004 1.94687 A12 1.93535 -0.00001 0.00004 0.00002 0.00005 1.93540 A13 1.90400 0.00005 0.00002 -0.00001 0.00001 1.90402 A14 1.88770 -0.00001 0.00021 -0.00010 0.00012 1.88782 A15 1.90389 0.00018 0.00027 0.00008 0.00036 1.90425 A16 1.91667 -0.00003 -0.00003 -0.00009 -0.00012 1.91655 A17 1.93088 -0.00011 -0.00017 0.00004 -0.00014 1.93074 A18 1.92004 -0.00008 -0.00030 0.00008 -0.00022 1.91982 A19 1.89012 0.00002 0.00002 0.00004 0.00007 1.89019 A20 1.89380 -0.00006 -0.00007 0.00009 0.00002 1.89383 A21 1.88768 -0.00006 -0.00030 0.00013 -0.00018 1.88750 A22 1.91694 0.00002 0.00010 -0.00013 -0.00003 1.91691 A23 1.94155 -0.00000 -0.00001 -0.00005 -0.00006 1.94149 A24 1.93240 0.00008 0.00023 -0.00007 0.00017 1.93257 A25 2.01817 -0.00007 0.00008 -0.00001 0.00007 2.01824 A26 1.84911 0.00000 0.00000 0.00017 0.00017 1.84928 A27 1.84436 0.00010 -0.00002 0.00002 0.00000 1.84436 A28 1.90092 0.00007 -0.00005 0.00014 0.00009 1.90102 A29 1.95278 -0.00006 0.00000 -0.00023 -0.00023 1.95255 A30 1.89231 -0.00004 -0.00004 -0.00007 -0.00010 1.89221 A31 1.95439 -0.00004 0.00054 -0.00001 0.00052 1.95491 A32 1.92411 -0.00003 0.00000 0.00007 0.00007 1.92418 A33 1.90951 0.00001 -0.00018 -0.00009 -0.00027 1.90924 A34 1.96421 0.00007 -0.00015 -0.00002 -0.00017 1.96403 A35 1.84490 0.00002 -0.00034 -0.00007 -0.00041 1.84449 A36 1.86212 -0.00002 0.00010 0.00012 0.00022 1.86234 A37 1.91887 -0.00005 -0.00018 0.00001 -0.00017 1.91870 A38 1.92504 -0.00001 0.00025 -0.00032 -0.00008 1.92496 A39 1.93426 0.00002 -0.00007 0.00017 0.00009 1.93435 A40 1.94893 0.00001 0.00018 -0.00025 -0.00006 1.94887 A41 1.86320 -0.00002 -0.00031 0.00019 -0.00013 1.86307 A42 1.93131 0.00001 0.00008 -0.00003 0.00005 1.93136 A43 1.85824 -0.00001 -0.00016 0.00028 0.00012 1.85837 A44 1.94145 -0.00001 0.00006 -0.00004 0.00001 1.94147 A45 2.16190 0.00004 -0.00003 0.00014 0.00010 2.16201 A46 2.17951 -0.00003 -0.00002 -0.00009 -0.00011 2.17941 A47 1.87879 0.00001 -0.00005 0.00008 0.00003 1.87882 D1 -3.07679 -0.00003 0.00122 0.00013 0.00135 -3.07544 D2 1.13680 0.00001 0.00121 0.00020 0.00140 1.13820 D3 -0.96076 0.00001 0.00112 0.00013 0.00124 -0.95952 D4 -0.97835 -0.00004 0.00129 0.00006 0.00135 -0.97700 D5 -3.04794 -0.00000 0.00128 0.00012 0.00140 -3.04654 D6 1.13768 -0.00001 0.00119 0.00005 0.00124 1.13892 D7 1.11579 0.00000 0.00140 0.00003 0.00143 1.11722 D8 -0.95380 0.00004 0.00139 0.00009 0.00148 -0.95232 D9 -3.05136 0.00004 0.00130 0.00002 0.00132 -3.05004 D10 1.14257 -0.00002 0.00149 -0.00037 0.00112 1.14369 D11 -0.94154 -0.00000 0.00139 -0.00020 0.00119 -0.94035 D12 -3.02963 -0.00001 0.00146 -0.00028 0.00118 -3.02845 D13 -3.07742 0.00002 0.00166 -0.00039 0.00127 -3.07615 D14 1.12166 0.00003 0.00156 -0.00022 0.00134 1.12300 D15 -0.96644 0.00003 0.00163 -0.00030 0.00133 -0.96511 D16 -0.93389 -0.00001 0.00163 -0.00039 0.00123 -0.93265 D17 -3.01799 0.00000 0.00152 -0.00022 0.00130 -3.01669 D18 1.17710 0.00000 0.00159 -0.00030 0.00129 1.17839 D19 1.08956 0.00001 -0.00118 0.00045 -0.00073 1.08883 D20 -0.99046 0.00000 -0.00128 0.00053 -0.00075 -0.99121 D21 -3.08761 -0.00002 -0.00134 0.00048 -0.00086 -3.08847 D22 -0.97859 0.00001 -0.00125 0.00053 -0.00072 -0.97931 D23 -3.05861 -0.00000 -0.00135 0.00062 -0.00073 -3.05935 D24 1.12742 -0.00002 -0.00142 0.00057 -0.00085 1.12657 D25 -3.12904 0.00000 -0.00116 0.00054 -0.00062 -3.12966 D26 1.07413 -0.00000 -0.00127 0.00062 -0.00064 1.07349 D27 -1.02303 -0.00003 -0.00133 0.00058 -0.00075 -1.02378 D28 -2.82247 -0.00007 -0.00106 0.00019 -0.00087 -2.82334 D29 -0.71528 -0.00002 -0.00107 0.00048 -0.00058 -0.71587 D30 1.29064 -0.00001 -0.00111 0.00048 -0.00063 1.29001 D31 -0.73522 -0.00005 -0.00113 0.00014 -0.00099 -0.73621 D32 1.37196 -0.00001 -0.00114 0.00043 -0.00070 1.37126 D33 -2.90530 -0.00000 -0.00118 0.00043 -0.00075 -2.90605 D34 1.38991 -0.00011 -0.00124 0.00011 -0.00113 1.38878 D35 -2.78609 -0.00007 -0.00124 0.00040 -0.00084 -2.78693 D36 -0.78017 -0.00006 -0.00128 0.00040 -0.00089 -0.78106 D37 -0.90996 -0.00004 -0.00074 -0.00018 -0.00092 -0.91087 D38 -3.11111 -0.00008 -0.00093 -0.00020 -0.00113 -3.11224 D39 1.12947 -0.00004 -0.00095 -0.00034 -0.00128 1.12819 D40 -2.98887 -0.00005 -0.00075 -0.00049 -0.00125 -2.99012 D41 1.09316 -0.00009 -0.00095 -0.00051 -0.00146 1.09169 D42 -0.94944 -0.00005 -0.00097 -0.00065 -0.00162 -0.95106 D43 1.20264 -0.00002 -0.00069 -0.00035 -0.00104 1.20160 D44 -0.99852 -0.00005 -0.00089 -0.00037 -0.00126 -0.99977 D45 -3.04112 -0.00001 -0.00091 -0.00050 -0.00141 -3.04252 D46 -1.68618 0.00002 0.00792 0.00072 0.00864 -1.67754 D47 0.49295 0.00000 0.00823 0.00078 0.00900 0.50195 D48 2.51905 0.00002 0.00807 0.00087 0.00893 2.52799 D49 -2.81266 0.00000 -0.00238 -0.00020 -0.00257 -2.81523 D50 -0.75314 -0.00001 -0.00267 -0.00006 -0.00272 -0.75587 D51 1.31543 -0.00001 -0.00279 0.00025 -0.00255 1.31288 D52 1.27491 0.00003 -0.00296 -0.00021 -0.00318 1.27173 D53 -2.94876 0.00001 -0.00325 -0.00008 -0.00333 -2.95210 D54 -0.88019 0.00002 -0.00338 0.00023 -0.00315 -0.88334 D55 -0.74085 -0.00002 -0.00253 -0.00019 -0.00272 -0.74357 D56 1.31866 -0.00003 -0.00283 -0.00005 -0.00288 1.31579 D57 -2.89595 -0.00003 -0.00295 0.00025 -0.00270 -2.89865 D58 -2.58761 0.00003 0.00426 0.00095 0.00520 -2.58241 D59 0.57996 0.00000 0.00379 0.00093 0.00472 0.58468 D60 1.59286 0.00002 0.00440 0.00081 0.00521 1.59807 D61 -1.52275 -0.00001 0.00394 0.00079 0.00473 -1.51802 D62 -0.42232 0.00004 0.00473 0.00039 0.00512 -0.41720 D63 2.74526 0.00001 0.00427 0.00037 0.00463 2.74989 D64 -3.08899 -0.00002 0.00019 -0.00010 0.00009 -3.08890 D65 0.02630 0.00001 0.00065 -0.00007 0.00058 0.02688 Item Value Threshold Converged? Maximum Force 0.000195 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.011436 0.010000 NO RMS Displacement 0.002642 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509152 0.000000 3 C 2.456586 1.509833 0.000000 4 C 2.452990 1.513688 2.462217 0.000000 5 C 2.461151 1.535272 2.517802 2.511103 0.000000 6 C 3.855190 2.600743 2.932386 3.274278 1.537570 7 O 4.442465 2.982705 3.227336 2.998714 2.454950 8 C 4.957327 3.926581 4.395628 4.580006 2.517692 9 C 6.228179 5.088659 5.194086 5.725721 3.842932 10 O 7.314767 6.199348 6.449605 6.688411 4.869592 11 O 6.437445 5.265664 5.018425 6.007073 4.244699 12 H 1.091126 2.129618 3.403078 2.715089 2.630036 13 H 1.091011 2.132368 2.647062 3.402344 2.720836 14 H 1.091071 2.128195 2.708866 2.624277 3.412630 15 H 2.726386 2.132679 1.091276 3.410077 2.693717 16 H 2.615368 2.120590 1.091004 2.707658 3.446405 17 H 3.400991 2.131345 1.089251 2.645923 2.807190 18 H 2.682963 2.125845 2.641824 1.091199 3.446816 19 H 2.639341 2.128695 3.404146 1.091427 2.740192 20 H 3.391706 2.121184 2.708642 1.087555 2.709720 21 H 2.485143 2.115678 2.864681 3.396769 1.093594 22 H 2.756292 2.112235 3.412975 2.571652 1.094037 23 H 4.097381 2.887308 2.658193 3.789625 2.162796 24 H 5.020477 3.640225 4.119649 3.444470 2.927567 25 H 4.880168 4.137116 4.662907 5.034739 2.646052 26 H 5.313059 4.315407 5.039055 4.682822 2.908896 27 H 8.091986 6.938667 7.026796 7.448714 5.673698 6 7 8 9 10 6 C 0.000000 7 O 1.422472 0.000000 8 C 1.531332 2.457182 0.000000 9 C 2.509483 3.075515 1.526728 0.000000 10 O 3.626119 3.980344 2.370311 1.342566 0.000000 11 O 2.850666 3.370995 2.418171 1.208364 2.262225 12 H 4.149084 4.739570 5.026780 6.436115 7.386515 13 H 4.029961 4.881967 5.007877 6.192485 7.329671 14 H 4.693488 5.071781 5.918899 7.134230 8.250394 15 H 3.053895 3.725402 4.330032 5.028319 6.338112 16 H 3.992860 4.124918 5.470732 6.270612 7.522647 17 H 2.660513 2.584696 4.163706 4.739737 5.972037 18 H 4.211544 3.875893 5.596449 6.672796 7.687032 19 H 3.701876 3.504290 4.758547 6.056765 6.879725 20 H 2.930642 2.222008 4.234217 5.201217 6.108303 21 H 2.156504 3.374703 2.762369 4.027838 5.080381 22 H 2.194176 2.818725 2.764827 4.244365 5.040131 23 H 1.093917 2.015257 2.122410 2.565431 3.869104 24 H 1.976980 0.971133 2.459114 3.083040 3.682069 25 H 2.178797 3.393328 1.098234 2.122083 2.858371 26 H 2.187933 2.687322 1.096539 2.171304 2.455741 27 H 4.340328 4.620182 3.216529 1.885290 0.977707 11 12 13 14 15 11 O 0.000000 12 H 6.832547 0.000000 13 H 6.305376 1.788711 0.000000 14 H 7.263310 1.786442 1.787079 0.000000 15 H 4.737312 3.691641 2.458885 3.137738 0.000000 16 H 6.052359 3.638778 2.882506 2.406012 1.785544 17 H 4.481226 4.231571 3.674959 3.662046 1.792961 18 H 6.836035 3.100840 3.648116 2.389034 3.661405 19 H 6.525494 2.440325 3.664911 2.895456 4.233648 20 H 5.465266 3.678118 4.223471 3.638212 3.676059 21 H 4.360912 2.665738 2.301896 3.538162 2.630347 22 H 4.886022 2.484776 3.222408 3.691374 3.722155 23 H 2.419984 4.619579 4.066913 4.861675 2.512227 24 H 3.649336 5.132311 5.525556 5.686929 4.628652 25 H 2.887006 4.887366 4.738044 5.920040 4.392400 26 H 3.264222 5.185681 5.522963 6.265647 5.138303 27 H 2.330746 8.238163 8.059263 9.003124 6.863351 16 17 18 19 20 16 H 0.000000 17 H 1.785935 0.000000 18 H 2.426018 2.909108 0.000000 19 H 3.666951 3.668382 1.786053 0.000000 20 H 3.117962 2.435222 1.798142 1.792822 0.000000 21 H 3.762247 3.371612 4.204775 3.585978 3.740626 22 H 4.214715 3.682153 3.595098 2.349457 2.823791 23 H 3.731447 2.312663 4.555603 4.423233 3.471481 24 H 4.991831 3.529312 4.388476 3.697300 2.631151 25 H 5.726760 4.657424 6.030149 5.139904 4.901516 26 H 6.065902 4.799563 5.757066 4.646550 4.298700 27 H 8.087892 6.474925 8.406762 7.719722 6.814779 21 22 23 24 25 21 H 0.000000 22 H 1.774483 0.000000 23 H 2.445739 3.083671 0.000000 24 H 3.862786 2.957441 2.777465 0.000000 25 H 2.450235 2.891891 2.570954 3.480070 0.000000 26 H 3.322831 2.735618 3.045333 2.291579 1.758301 27 H 5.853139 5.936709 4.396473 4.384414 3.661707 26 27 26 H 0.000000 27 H 3.415722 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269067 0.353771 1.137238 2 7 0 -2.212056 0.079614 0.095555 3 6 0 -2.126440 1.262923 -0.838278 4 6 0 -2.622981 -1.144416 -0.694474 5 6 0 -0.882589 -0.160454 0.824900 6 6 0 0.383161 -0.025312 -0.037501 7 8 0 0.311717 -0.817403 -1.216872 8 6 0 1.629295 -0.329389 0.798958 9 6 0 2.874168 0.235264 0.118990 10 8 0 3.951629 -0.526269 0.367243 11 8 0 2.882663 1.252801 -0.532693 12 1 0 -3.284042 -0.471064 1.851367 13 1 0 -3.033342 1.288329 1.648451 14 1 0 -4.238071 0.434039 0.642237 15 1 0 -1.765940 2.130461 -0.283030 16 1 0 -3.126057 1.462193 -1.227313 17 1 0 -1.449162 1.022803 -1.656877 18 1 0 -3.562684 -0.924091 -1.203521 19 1 0 -2.764022 -1.974076 0.000497 20 1 0 -1.832345 -1.369031 -1.406667 21 1 0 -0.843672 0.578587 1.630040 22 1 0 -0.966478 -1.155173 1.272574 23 1 0 0.479791 1.008704 -0.381200 24 1 0 0.760572 -1.666500 -1.073125 25 1 0 1.563469 0.148344 1.785648 26 1 0 1.742079 -1.404810 0.981017 27 1 0 4.722940 -0.093375 -0.049404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4842039 0.4739948 0.4728547 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.6536342950 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) 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) SCF Done: E(RB+HF-LYP) = -556.567081896 A.U. after 9 cycles Convg = 0.6689D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000139964 RMS 0.000036174 Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.20D+00 RLast= 2.27D-02 DXMaxT set to 9.29D-02 Eigenvalues --- 0.00069 0.00146 0.00271 0.00343 0.00404 Eigenvalues --- 0.00534 0.00746 0.01569 0.03703 0.03724 Eigenvalues --- 0.03968 0.04462 0.04649 0.04803 0.04936 Eigenvalues --- 0.05202 0.05395 0.05674 0.05805 0.05839 Eigenvalues --- 0.05980 0.05991 0.06156 0.06198 0.06452 Eigenvalues --- 0.07320 0.09076 0.09552 0.12917 0.13258 Eigenvalues --- 0.15077 0.15486 0.15679 0.15914 0.16020 Eigenvalues --- 0.16087 0.16140 0.16309 0.16591 0.17348 Eigenvalues --- 0.17865 0.18497 0.18928 0.20986 0.22256 Eigenvalues --- 0.23372 0.26196 0.27239 0.27782 0.29086 Eigenvalues --- 0.29892 0.31684 0.32970 0.33692 0.34153 Eigenvalues --- 0.34197 0.34277 0.34320 0.34398 0.34429 Eigenvalues --- 0.34484 0.34525 0.34547 0.34624 0.34764 Eigenvalues --- 0.34856 0.35622 0.36403 0.38858 0.42725 Eigenvalues --- 0.51375 0.54611 0.62849 0.71447 1.00565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.19617 -0.09583 -0.25893 0.63250 -0.51944 DIIS coeff's: 0.04902 0.01227 0.18119 -0.10568 -0.01784 DIIS coeff's: -0.01892 -0.02038 -0.00442 -0.02289 0.00239 DIIS coeff's: -0.00852 -0.00516 0.00522 0.00304 -0.01214 DIIS coeff's: 0.00833 Cosine: 0.853 > 0.500 Length: 0.681 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00374326 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85188 -0.00003 0.00004 -0.00009 -0.00005 2.85183 R2 2.06193 -0.00001 -0.00003 0.00001 -0.00002 2.06191 R3 2.06171 0.00002 0.00001 0.00002 0.00003 2.06175 R4 2.06183 -0.00003 -0.00003 -0.00001 -0.00003 2.06179 R5 2.85317 0.00008 0.00012 -0.00006 0.00006 2.85323 R6 2.86046 -0.00006 -0.00011 0.00003 -0.00008 2.86037 R7 2.90124 -0.00003 -0.00008 -0.00004 -0.00012 2.90112 R8 2.06221 -0.00001 -0.00002 0.00002 -0.00000 2.06221 R9 2.06170 0.00001 -0.00000 -0.00000 -0.00000 2.06170 R10 2.05839 0.00004 0.00003 0.00003 0.00007 2.05845 R11 2.06207 -0.00000 -0.00002 0.00001 -0.00001 2.06206 R12 2.06250 -0.00005 -0.00002 -0.00002 -0.00005 2.06245 R13 2.05518 0.00003 0.00001 -0.00001 0.00000 2.05518 R14 2.90559 -0.00001 0.00003 -0.00001 0.00003 2.90561 R15 2.06659 0.00002 0.00004 -0.00002 0.00002 2.06662 R16 2.06743 0.00004 0.00007 0.00002 0.00009 2.06752 R17 2.68808 -0.00006 -0.00015 -0.00002 -0.00017 2.68792 R18 2.89380 0.00004 0.00015 0.00003 0.00019 2.89398 R19 2.06720 -0.00003 -0.00007 0.00001 -0.00006 2.06714 R20 1.83518 -0.00003 0.00007 -0.00001 0.00006 1.83523 R21 2.88510 -0.00003 0.00002 -0.00008 -0.00006 2.88503 R22 2.07536 -0.00002 0.00000 -0.00005 -0.00005 2.07531 R23 2.07216 -0.00002 -0.00006 -0.00003 -0.00008 2.07207 R24 2.53708 0.00008 -0.00014 0.00017 0.00003 2.53711 R25 2.28348 -0.00003 -0.00000 -0.00001 -0.00001 2.28346 R26 1.84760 -0.00003 0.00006 -0.00008 -0.00002 1.84758 A1 1.90079 -0.00006 -0.00023 0.00002 -0.00021 1.90058 A2 1.90467 0.00007 0.00015 0.00004 0.00020 1.90487 A3 1.89891 -0.00001 -0.00007 0.00008 0.00000 1.89891 A4 1.92180 -0.00002 -0.00002 -0.00015 -0.00016 1.92163 A5 1.91809 0.00002 0.00006 0.00002 0.00008 1.91817 A6 1.91926 0.00000 0.00010 -0.00001 0.00009 1.91935 A7 1.90102 0.00000 0.00001 -0.00007 -0.00006 1.90096 A8 1.89338 0.00004 0.00005 0.00005 0.00010 1.89348 A9 1.88285 -0.00003 -0.00012 -0.00007 -0.00019 1.88266 A10 1.90323 -0.00005 -0.00012 0.00010 -0.00002 1.90321 A11 1.94687 0.00004 0.00005 -0.00004 0.00001 1.94688 A12 1.93540 -0.00001 0.00013 0.00003 0.00016 1.93556 A13 1.90402 0.00005 0.00001 0.00009 0.00010 1.90411 A14 1.88782 -0.00002 -0.00006 0.00002 -0.00004 1.88778 A15 1.90425 0.00014 0.00040 0.00016 0.00056 1.90481 A16 1.91655 -0.00002 0.00006 -0.00006 0.00000 1.91655 A17 1.93074 -0.00009 -0.00017 -0.00014 -0.00031 1.93043 A18 1.91982 -0.00006 -0.00023 -0.00006 -0.00029 1.91953 A19 1.89019 0.00000 -0.00009 0.00008 -0.00000 1.89018 A20 1.89383 -0.00005 -0.00014 0.00003 -0.00012 1.89371 A21 1.88750 -0.00004 -0.00008 -0.00002 -0.00010 1.88741 A22 1.91691 0.00002 0.00010 -0.00008 0.00002 1.91694 A23 1.94149 -0.00000 0.00004 0.00001 0.00005 1.94154 A24 1.93257 0.00006 0.00015 -0.00001 0.00014 1.93270 A25 2.01824 -0.00006 0.00018 0.00003 0.00021 2.01845 A26 1.84928 -0.00001 -0.00003 -0.00006 -0.00009 1.84919 A27 1.84436 0.00008 0.00013 -0.00004 0.00009 1.84445 A28 1.90102 0.00007 -0.00001 0.00013 0.00012 1.90114 A29 1.95255 -0.00004 -0.00006 -0.00006 -0.00013 1.95242 A30 1.89221 -0.00003 -0.00024 0.00000 -0.00023 1.89198 A31 1.95491 -0.00002 0.00078 -0.00009 0.00069 1.95560 A32 1.92418 -0.00003 -0.00002 0.00008 0.00006 1.92424 A33 1.90924 0.00003 0.00007 0.00014 0.00021 1.90946 A34 1.96403 0.00004 -0.00017 -0.00011 -0.00028 1.96375 A35 1.84449 0.00001 -0.00051 0.00000 -0.00051 1.84399 A36 1.86234 -0.00002 -0.00021 -0.00001 -0.00023 1.86212 A37 1.91870 -0.00008 -0.00040 0.00007 -0.00033 1.91837 A38 1.92496 -0.00007 -0.00045 -0.00019 -0.00065 1.92432 A39 1.93435 0.00001 -0.00006 0.00004 -0.00003 1.93432 A40 1.94887 0.00003 0.00018 -0.00005 0.00013 1.94901 A41 1.86307 0.00002 -0.00016 0.00015 -0.00001 1.86306 A42 1.93136 0.00003 0.00026 -0.00007 0.00019 1.93155 A43 1.85837 -0.00001 0.00025 0.00015 0.00039 1.85876 A44 1.94147 0.00001 0.00029 -0.00001 0.00029 1.94175 A45 2.16201 -0.00002 -0.00034 0.00004 -0.00030 2.16171 A46 2.17941 0.00001 0.00006 -0.00004 0.00002 2.17943 A47 1.87882 -0.00001 -0.00008 0.00002 -0.00006 1.87876 D1 -3.07544 -0.00002 -0.00028 0.00018 -0.00009 -3.07554 D2 1.13820 0.00001 -0.00016 0.00007 -0.00009 1.13811 D3 -0.95952 0.00001 -0.00028 0.00005 -0.00023 -0.95975 D4 -0.97700 -0.00004 -0.00034 0.00004 -0.00030 -0.97730 D5 -3.04654 -0.00001 -0.00023 -0.00007 -0.00030 -3.04684 D6 1.13892 -0.00001 -0.00034 -0.00009 -0.00044 1.13848 D7 1.11722 -0.00000 -0.00018 0.00010 -0.00007 1.11715 D8 -0.95232 0.00003 -0.00006 -0.00001 -0.00007 -0.95239 D9 -3.05004 0.00003 -0.00018 -0.00003 -0.00021 -3.05024 D10 1.14369 -0.00002 0.00159 -0.00054 0.00105 1.14474 D11 -0.94035 -0.00001 0.00155 -0.00053 0.00102 -0.93933 D12 -3.02845 -0.00001 0.00163 -0.00056 0.00107 -3.02738 D13 -3.07615 0.00001 0.00159 -0.00046 0.00113 -3.07502 D14 1.12300 0.00002 0.00155 -0.00045 0.00110 1.12410 D15 -0.96511 0.00002 0.00163 -0.00048 0.00115 -0.96396 D16 -0.93265 -0.00001 0.00170 -0.00038 0.00132 -0.93133 D17 -3.01669 -0.00000 0.00166 -0.00037 0.00129 -3.01540 D18 1.17839 -0.00000 0.00174 -0.00040 0.00134 1.17973 D19 1.08883 0.00001 -0.00008 0.00022 0.00013 1.08896 D20 -0.99121 0.00001 -0.00008 0.00025 0.00017 -0.99103 D21 -3.08847 -0.00001 -0.00013 0.00026 0.00013 -3.08833 D22 -0.97931 0.00001 -0.00006 0.00022 0.00016 -0.97915 D23 -3.05935 0.00000 -0.00005 0.00025 0.00020 -3.05915 D24 1.12657 -0.00001 -0.00010 0.00026 0.00016 1.12674 D25 -3.12966 0.00000 -0.00012 0.00018 0.00006 -3.12961 D26 1.07349 -0.00000 -0.00012 0.00022 0.00010 1.07358 D27 -1.02378 -0.00002 -0.00017 0.00023 0.00006 -1.02372 D28 -2.82334 -0.00006 -0.00309 0.00010 -0.00299 -2.82633 D29 -0.71587 -0.00002 -0.00301 0.00023 -0.00278 -0.71865 D30 1.29001 -0.00003 -0.00323 0.00019 -0.00304 1.28697 D31 -0.73621 -0.00005 -0.00313 -0.00006 -0.00318 -0.73940 D32 1.37126 -0.00001 -0.00304 0.00007 -0.00297 1.36829 D33 -2.90605 -0.00002 -0.00326 0.00003 -0.00323 -2.90928 D34 1.38878 -0.00009 -0.00316 0.00006 -0.00309 1.38569 D35 -2.78693 -0.00005 -0.00307 0.00020 -0.00287 -2.78981 D36 -0.78106 -0.00006 -0.00329 0.00015 -0.00314 -0.78419 D37 -0.91087 -0.00006 -0.00283 -0.00017 -0.00300 -0.91387 D38 -3.11224 -0.00007 -0.00318 -0.00001 -0.00319 -3.11543 D39 1.12819 -0.00004 -0.00295 -0.00013 -0.00308 1.12511 D40 -2.99012 -0.00005 -0.00291 -0.00020 -0.00311 -2.99324 D41 1.09169 -0.00006 -0.00325 -0.00005 -0.00330 1.08839 D42 -0.95106 -0.00003 -0.00303 -0.00016 -0.00319 -0.95425 D43 1.20160 -0.00003 -0.00257 -0.00025 -0.00282 1.19878 D44 -0.99977 -0.00004 -0.00292 -0.00009 -0.00301 -1.00279 D45 -3.04252 -0.00001 -0.00269 -0.00021 -0.00290 -3.04542 D46 -1.67754 0.00002 0.00853 0.00045 0.00899 -1.66855 D47 0.50195 -0.00001 0.00899 0.00040 0.00939 0.51134 D48 2.52799 -0.00001 0.00834 0.00033 0.00867 2.53666 D49 -2.81523 0.00000 -0.00040 -0.00013 -0.00053 -2.81576 D50 -0.75587 -0.00002 -0.00093 -0.00003 -0.00096 -0.75683 D51 1.31288 -0.00000 -0.00054 0.00014 -0.00040 1.31248 D52 1.27173 0.00002 -0.00128 0.00001 -0.00127 1.27046 D53 -2.95210 0.00001 -0.00181 0.00011 -0.00170 -2.95380 D54 -0.88334 0.00002 -0.00143 0.00028 -0.00114 -0.88449 D55 -0.74357 0.00000 -0.00045 0.00008 -0.00037 -0.74395 D56 1.31579 -0.00001 -0.00098 0.00017 -0.00081 1.31498 D57 -2.89865 -0.00000 -0.00060 0.00035 -0.00025 -2.89889 D58 -2.58241 0.00001 0.00546 0.00047 0.00592 -2.57649 D59 0.58468 0.00000 0.00520 0.00043 0.00564 0.59032 D60 1.59807 0.00003 0.00589 0.00043 0.00633 1.60440 D61 -1.51802 0.00002 0.00564 0.00040 0.00604 -1.51198 D62 -0.41720 0.00001 0.00556 0.00021 0.00577 -0.41143 D63 2.74989 0.00000 0.00531 0.00017 0.00548 2.75538 D64 -3.08890 -0.00002 -0.00017 -0.00017 -0.00035 -3.08925 D65 0.02688 -0.00000 0.00007 -0.00014 -0.00006 0.02682 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.016216 0.010000 NO RMS Displacement 0.003742 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509125 0.000000 3 C 2.456536 1.509865 0.000000 4 C 2.453022 1.513644 2.462191 0.000000 5 C 2.460910 1.535209 2.517785 2.511149 0.000000 6 C 3.855594 2.600873 2.934039 3.272734 1.537584 7 O 4.444095 2.985104 3.234196 2.998151 2.455460 8 C 4.957116 3.926804 4.395903 4.580660 2.517836 9 C 6.228021 5.087990 5.193586 5.724125 3.842731 10 O 7.314421 6.198203 6.448658 6.685811 4.869204 11 O 6.437411 5.264871 5.017702 6.005079 4.244473 12 H 1.091115 2.129433 3.402945 2.714920 2.629678 13 H 1.091029 2.132501 2.647308 3.402469 2.720524 14 H 1.091053 2.128160 2.708757 2.624370 3.412425 15 H 2.726930 2.132777 1.091274 3.410058 2.693227 16 H 2.614809 2.120588 1.091003 2.708147 3.446287 17 H 3.401183 2.131807 1.089287 2.645889 2.808314 18 H 2.683076 2.125799 2.641703 1.091193 3.446814 19 H 2.639204 2.128551 3.404050 1.091403 2.740214 20 H 3.391668 2.121074 2.708601 1.087555 2.709698 21 H 2.485870 2.115565 2.863098 3.397180 1.093607 22 H 2.754529 2.112288 3.413383 2.573134 1.094086 23 H 4.098455 2.886282 2.657652 3.785624 2.162938 24 H 5.016157 3.638099 4.123870 3.439800 2.923925 25 H 4.879825 4.136798 4.660546 5.035921 2.646558 26 H 5.312448 4.316582 5.041012 4.685739 2.908931 27 H 8.091657 6.937178 7.025430 7.445252 5.673212 6 7 8 9 10 6 C 0.000000 7 O 1.422384 0.000000 8 C 1.531430 2.456960 0.000000 9 C 2.508972 3.073844 1.526694 0.000000 10 O 3.624372 3.974986 2.370524 1.342581 0.000000 11 O 2.851144 3.372133 2.417944 1.208358 2.262245 12 H 4.148586 4.738671 5.026412 6.435810 7.386034 13 H 4.031370 4.884982 5.007300 6.192953 7.330254 14 H 4.693827 5.073956 5.918828 7.133843 8.249662 15 H 3.055814 3.732125 4.329055 5.027535 6.337255 16 H 3.994399 4.131934 5.471107 6.270174 7.521705 17 H 2.663134 2.594077 4.165604 4.739931 5.971522 18 H 4.210433 3.876680 5.597041 6.671157 7.684335 19 H 3.699728 3.500920 4.759211 6.055275 6.877240 20 H 2.928362 2.220844 4.235011 5.198909 6.104716 21 H 2.156615 3.375291 2.761041 4.027148 5.080443 22 H 2.194135 2.818030 2.766212 4.245206 5.040743 23 H 1.093884 2.014782 2.122301 2.564657 3.867607 24 H 1.976707 0.971164 2.460843 3.086934 3.681657 25 H 2.178845 3.393245 1.098209 2.122028 2.861469 26 H 2.188080 2.687597 1.096495 2.171378 2.455014 27 H 4.338623 4.614904 3.216641 1.885255 0.977696 11 12 13 14 15 11 O 0.000000 12 H 6.832408 0.000000 13 H 6.306239 1.788614 0.000000 14 H 7.262951 1.786470 1.787136 0.000000 15 H 4.736558 3.692017 2.459837 3.138399 0.000000 16 H 6.051676 3.638268 2.881991 2.405408 1.785542 17 H 4.480754 4.231775 3.675545 3.661808 1.792795 18 H 6.833939 3.100814 3.648362 2.389239 3.661555 19 H 6.523697 2.439982 3.664781 2.895375 4.233594 20 H 5.462354 3.677860 4.223522 3.638288 3.675678 21 H 4.359837 2.667521 2.301993 3.538597 2.627866 22 H 4.886770 2.482275 3.219970 3.690110 3.721563 23 H 2.419722 4.620281 4.070212 4.862014 2.513956 24 H 3.656883 5.124414 5.522911 5.683355 4.632936 25 H 2.884547 4.888368 4.736368 5.919541 4.387934 26 H 3.264800 5.184207 5.521216 6.265767 5.138221 27 H 2.330718 8.237755 8.060241 9.002240 6.862453 16 17 18 19 20 16 H 0.000000 17 H 1.785781 0.000000 18 H 2.426515 2.908457 0.000000 19 H 3.667169 3.668503 1.786045 0.000000 20 H 3.118740 2.435247 1.798169 1.792886 0.000000 21 H 3.760612 3.370865 4.204997 3.587202 3.740437 22 H 4.214942 3.684459 3.596182 2.350642 2.826216 23 H 3.730821 2.310661 4.551787 4.419648 3.465399 24 H 4.996129 3.537860 4.385462 3.688112 2.628471 25 H 5.724386 4.656426 6.030754 5.142455 4.902595 26 H 6.068167 4.804177 5.760058 4.648839 4.302994 27 H 8.086469 6.473553 8.403103 7.716467 6.809996 21 22 23 24 25 21 H 0.000000 22 H 1.774384 0.000000 23 H 2.447172 3.083842 0.000000 24 H 3.859557 2.951109 2.778667 0.000000 25 H 2.448676 2.894888 2.570475 3.481040 0.000000 26 H 3.320622 2.736707 3.045295 2.292662 1.758503 27 H 5.853285 5.937203 4.394852 4.385188 3.664063 26 27 26 H 0.000000 27 H 3.415224 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269784 0.393871 1.122387 2 7 0 -2.211992 0.083477 0.091762 3 6 0 -2.126620 1.232899 -0.883548 4 6 0 -2.621533 -1.168136 -0.654470 5 6 0 -0.882960 -0.129348 0.830171 6 6 0 0.383330 -0.028294 -0.036123 7 8 0 0.314422 -0.867579 -1.182434 8 6 0 1.629263 -0.296501 0.812990 9 6 0 2.873532 0.240809 0.110218 10 8 0 3.950564 -0.512646 0.383773 11 8 0 2.881801 1.233639 -0.578511 12 1 0 -3.284569 -0.405160 1.865260 13 1 0 -3.034959 1.346046 1.600472 14 1 0 -4.238514 0.455901 0.624278 15 1 0 -1.765998 2.119665 -0.359642 16 1 0 -3.126344 1.418171 -1.279167 17 1 0 -1.449631 0.964386 -1.693568 18 1 0 -3.560977 -0.966683 -1.171735 19 1 0 -2.762596 -1.972508 0.069578 20 1 0 -1.830153 -1.417367 -1.357590 21 1 0 -0.843957 0.639894 1.606522 22 1 0 -0.967599 -1.106127 1.315727 23 1 0 0.479398 0.990813 -0.421836 24 1 0 0.757196 -1.712634 -1.000795 25 1 0 1.562633 0.221977 1.778807 26 1 0 1.742952 -1.363316 1.039441 27 1 0 4.721393 -0.096511 -0.050445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4829966 0.4741636 0.4728892 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.6472196838 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) 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) SCF Done: E(RB+HF-LYP) = -556.567086250 A.U. after 10 cycles Convg = 0.6314D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000062926 RMS 0.000013236 Step number 23 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.11D+00 RLast= 2.53D-02 DXMaxT set to 9.29D-02 Eigenvalues --- 0.00129 0.00147 0.00273 0.00358 0.00412 Eigenvalues --- 0.00547 0.00790 0.01341 0.03726 0.03814 Eigenvalues --- 0.03984 0.04458 0.04645 0.04805 0.04937 Eigenvalues --- 0.05206 0.05416 0.05691 0.05772 0.05828 Eigenvalues --- 0.05979 0.05994 0.06152 0.06230 0.06497 Eigenvalues --- 0.07450 0.09077 0.09592 0.12956 0.13196 Eigenvalues --- 0.15139 0.15465 0.15645 0.15916 0.16016 Eigenvalues --- 0.16121 0.16171 0.16303 0.16631 0.17086 Eigenvalues --- 0.17876 0.18343 0.18971 0.21191 0.21894 Eigenvalues --- 0.23333 0.25141 0.27294 0.27791 0.29076 Eigenvalues --- 0.30147 0.31631 0.33095 0.33546 0.34169 Eigenvalues --- 0.34213 0.34278 0.34349 0.34400 0.34431 Eigenvalues --- 0.34494 0.34509 0.34559 0.34604 0.34687 Eigenvalues --- 0.34855 0.35696 0.35916 0.38375 0.42857 Eigenvalues --- 0.51346 0.54787 0.62739 0.71661 1.00664 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.06457 -0.20874 0.23867 -0.12143 0.07752 DIIS coeff's: -0.11595 0.06816 0.01070 0.08775 -0.02909 DIIS coeff's: -0.06997 0.01606 -0.02470 0.01046 -0.00655 DIIS coeff's: 0.00836 -0.00403 -0.00179 Cosine: 0.878 > 0.500 Length: 0.743 GDIIS step was calculated using 18 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00093886 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85183 -0.00001 -0.00002 0.00000 -0.00002 2.85182 R2 2.06191 -0.00001 -0.00001 0.00000 -0.00001 2.06190 R3 2.06175 0.00000 0.00000 -0.00000 -0.00000 2.06175 R4 2.06179 -0.00001 0.00000 -0.00002 -0.00002 2.06177 R5 2.85323 0.00002 0.00004 -0.00004 0.00000 2.85323 R6 2.86037 -0.00004 -0.00004 -0.00000 -0.00004 2.86033 R7 2.90112 -0.00001 -0.00006 0.00002 -0.00004 2.90109 R8 2.06221 0.00000 0.00000 0.00001 0.00001 2.06222 R9 2.06170 0.00001 0.00000 0.00001 0.00001 2.06171 R10 2.05845 0.00001 0.00001 0.00001 0.00002 2.05848 R11 2.06206 -0.00000 -0.00001 -0.00000 -0.00001 2.06205 R12 2.06245 -0.00001 -0.00000 -0.00001 -0.00001 2.06244 R13 2.05518 0.00000 -0.00002 0.00000 -0.00001 2.05517 R14 2.90561 -0.00001 0.00002 -0.00004 -0.00002 2.90560 R15 2.06662 -0.00000 -0.00000 -0.00002 -0.00002 2.06660 R16 2.06752 0.00001 0.00001 0.00001 0.00001 2.06754 R17 2.68792 0.00000 0.00002 0.00003 0.00005 2.68796 R18 2.89398 0.00001 -0.00003 0.00007 0.00004 2.89402 R19 2.06714 -0.00001 -0.00000 -0.00000 -0.00001 2.06713 R20 1.83523 -0.00001 -0.00001 -0.00001 -0.00002 1.83521 R21 2.88503 -0.00001 -0.00000 -0.00001 -0.00001 2.88502 R22 2.07531 -0.00001 -0.00001 -0.00001 -0.00003 2.07528 R23 2.07207 -0.00001 -0.00001 0.00000 -0.00001 2.07206 R24 2.53711 0.00006 -0.00009 0.00015 0.00006 2.53717 R25 2.28346 -0.00000 0.00002 -0.00003 -0.00001 2.28345 R26 1.84758 -0.00002 0.00000 -0.00001 -0.00001 1.84757 A1 1.90058 -0.00003 -0.00006 -0.00006 -0.00012 1.90047 A2 1.90487 0.00001 0.00005 -0.00002 0.00002 1.90489 A3 1.89891 0.00000 -0.00001 0.00002 0.00001 1.89892 A4 1.92163 0.00001 0.00001 0.00004 0.00005 1.92168 A5 1.91817 0.00000 0.00002 -0.00002 -0.00000 1.91817 A6 1.91935 -0.00000 -0.00001 0.00004 0.00003 1.91938 A7 1.90096 -0.00001 -0.00003 0.00003 0.00000 1.90096 A8 1.89348 0.00002 0.00001 0.00005 0.00006 1.89354 A9 1.88266 -0.00001 -0.00002 0.00001 -0.00002 1.88264 A10 1.90321 -0.00001 0.00004 -0.00006 -0.00002 1.90319 A11 1.94688 0.00003 0.00005 -0.00002 0.00002 1.94690 A12 1.93556 -0.00002 -0.00005 0.00001 -0.00005 1.93551 A13 1.90411 0.00001 -0.00000 0.00008 0.00007 1.90418 A14 1.88778 -0.00000 0.00001 -0.00003 -0.00002 1.88776 A15 1.90481 0.00005 0.00011 0.00007 0.00017 1.90498 A16 1.91655 -0.00000 -0.00005 0.00004 -0.00001 1.91654 A17 1.93043 -0.00003 -0.00003 -0.00008 -0.00010 1.93033 A18 1.91953 -0.00002 -0.00004 -0.00007 -0.00011 1.91942 A19 1.89018 0.00000 0.00005 -0.00005 0.00000 1.89019 A20 1.89371 -0.00000 0.00002 -0.00009 -0.00008 1.89363 A21 1.88741 -0.00003 -0.00008 -0.00000 -0.00008 1.88732 A22 1.91694 0.00001 0.00001 0.00004 0.00004 1.91698 A23 1.94154 0.00001 0.00002 0.00006 0.00008 1.94162 A24 1.93270 0.00002 -0.00002 0.00004 0.00002 1.93273 A25 2.01845 -0.00002 -0.00001 0.00000 -0.00000 2.01845 A26 1.84919 0.00001 0.00000 -0.00004 -0.00004 1.84915 A27 1.84445 0.00001 0.00004 -0.00002 0.00002 1.84448 A28 1.90114 0.00002 0.00004 -0.00002 0.00002 1.90115 A29 1.95242 -0.00001 -0.00006 0.00005 -0.00001 1.95241 A30 1.89198 -0.00001 -0.00002 0.00003 0.00001 1.89198 A31 1.95560 -0.00001 -0.00000 0.00000 -0.00000 1.95560 A32 1.92424 0.00000 -0.00001 -0.00000 -0.00001 1.92422 A33 1.90946 0.00000 0.00003 0.00001 0.00004 1.90950 A34 1.96375 -0.00000 -0.00002 -0.00005 -0.00007 1.96368 A35 1.84399 0.00001 0.00004 0.00003 0.00006 1.84405 A36 1.86212 0.00000 -0.00003 0.00001 -0.00002 1.86210 A37 1.91837 -0.00002 -0.00008 0.00011 0.00003 1.91840 A38 1.92432 -0.00003 -0.00012 -0.00012 -0.00024 1.92408 A39 1.93432 0.00001 -0.00008 0.00009 0.00001 1.93434 A40 1.94901 -0.00001 -0.00002 -0.00006 -0.00008 1.94893 A41 1.86306 0.00001 0.00000 0.00011 0.00012 1.86318 A42 1.93155 0.00001 0.00009 -0.00007 0.00003 1.93158 A43 1.85876 0.00000 0.00013 0.00006 0.00019 1.85894 A44 1.94175 0.00000 0.00006 0.00002 0.00008 1.94183 A45 2.16171 -0.00000 -0.00008 0.00000 -0.00008 2.16163 A46 2.17943 0.00000 0.00003 -0.00003 0.00000 2.17943 A47 1.87876 -0.00000 0.00003 -0.00005 -0.00003 1.87873 D1 -3.07554 -0.00001 -0.00051 0.00004 -0.00047 -3.07601 D2 1.13811 -0.00001 -0.00055 0.00007 -0.00049 1.13762 D3 -0.95975 0.00001 -0.00049 0.00003 -0.00046 -0.96020 D4 -0.97730 -0.00001 -0.00050 0.00003 -0.00047 -0.97778 D5 -3.04684 -0.00001 -0.00055 0.00006 -0.00048 -3.04733 D6 1.13848 0.00001 -0.00048 0.00002 -0.00045 1.13803 D7 1.11715 -0.00001 -0.00049 0.00008 -0.00041 1.11674 D8 -0.95239 0.00000 -0.00054 0.00011 -0.00042 -0.95281 D9 -3.05024 0.00002 -0.00047 0.00007 -0.00039 -3.05064 D10 1.14474 -0.00001 0.00020 -0.00020 -0.00000 1.14474 D11 -0.93933 -0.00001 0.00025 -0.00027 -0.00002 -0.93935 D12 -3.02738 -0.00000 0.00023 -0.00021 0.00002 -3.02736 D13 -3.07502 0.00001 0.00023 -0.00016 0.00006 -3.07496 D14 1.12410 0.00001 0.00028 -0.00024 0.00004 1.12414 D15 -0.96396 0.00001 0.00026 -0.00017 0.00009 -0.96387 D16 -0.93133 -0.00001 0.00022 -0.00021 0.00000 -0.93133 D17 -3.01540 -0.00001 0.00027 -0.00029 -0.00001 -3.01542 D18 1.17973 -0.00001 0.00025 -0.00022 0.00003 1.17976 D19 1.08896 0.00000 0.00002 0.00005 0.00007 1.08903 D20 -0.99103 -0.00000 -0.00003 0.00009 0.00006 -0.99097 D21 -3.08833 -0.00000 0.00003 0.00009 0.00012 -3.08821 D22 -0.97915 0.00001 0.00002 0.00002 0.00004 -0.97911 D23 -3.05915 0.00000 -0.00003 0.00006 0.00003 -3.05912 D24 1.12674 0.00000 0.00003 0.00007 0.00010 1.12683 D25 -3.12961 -0.00000 -0.00003 0.00009 0.00006 -3.12955 D26 1.07358 -0.00001 -0.00008 0.00013 0.00005 1.07363 D27 -1.02372 -0.00001 -0.00002 0.00013 0.00011 -1.02361 D28 -2.82633 -0.00002 -0.00089 -0.00004 -0.00093 -2.82727 D29 -0.71865 -0.00001 -0.00084 -0.00010 -0.00094 -0.71958 D30 1.28697 -0.00000 -0.00084 -0.00009 -0.00094 1.28603 D31 -0.73940 -0.00002 -0.00092 -0.00001 -0.00093 -0.74033 D32 1.36829 -0.00001 -0.00087 -0.00007 -0.00093 1.36736 D33 -2.90928 -0.00000 -0.00087 -0.00007 -0.00093 -2.91021 D34 1.38569 -0.00003 -0.00087 -0.00011 -0.00097 1.38472 D35 -2.78981 -0.00002 -0.00082 -0.00016 -0.00098 -2.79079 D36 -0.78419 -0.00002 -0.00082 -0.00016 -0.00098 -0.78517 D37 -0.91387 -0.00001 -0.00024 0.00007 -0.00017 -0.91404 D38 -3.11543 0.00001 -0.00020 0.00013 -0.00007 -3.11550 D39 1.12511 -0.00000 -0.00018 0.00012 -0.00006 1.12505 D40 -2.99324 -0.00001 -0.00027 0.00013 -0.00013 -2.99337 D41 1.08839 0.00000 -0.00023 0.00019 -0.00003 1.08835 D42 -0.95425 -0.00001 -0.00021 0.00018 -0.00003 -0.95428 D43 1.19878 -0.00001 -0.00024 0.00009 -0.00015 1.19863 D44 -1.00279 0.00000 -0.00020 0.00015 -0.00005 -1.00284 D45 -3.04542 -0.00001 -0.00018 0.00013 -0.00004 -3.04547 D46 -1.66855 0.00000 -0.00099 0.00001 -0.00098 -1.66953 D47 0.51134 -0.00001 -0.00102 -0.00003 -0.00105 0.51029 D48 2.53666 -0.00000 -0.00104 -0.00003 -0.00107 2.53558 D49 -2.81576 -0.00001 -0.00032 0.00001 -0.00031 -2.81607 D50 -0.75683 -0.00001 -0.00044 0.00014 -0.00031 -0.75714 D51 1.31248 -0.00000 -0.00034 0.00023 -0.00011 1.31237 D52 1.27046 0.00000 -0.00029 0.00005 -0.00025 1.27021 D53 -2.95380 0.00001 -0.00041 0.00017 -0.00025 -2.95405 D54 -0.88449 0.00001 -0.00031 0.00026 -0.00005 -0.88454 D55 -0.74395 -0.00000 -0.00031 0.00003 -0.00028 -0.74423 D56 1.31498 -0.00000 -0.00043 0.00015 -0.00027 1.31470 D57 -2.89889 0.00001 -0.00033 0.00024 -0.00008 -2.89898 D58 -2.57649 0.00002 0.00137 0.00040 0.00177 -2.57472 D59 0.59032 0.00001 0.00115 0.00035 0.00151 0.59182 D60 1.60440 0.00001 0.00153 0.00029 0.00182 1.60622 D61 -1.51198 0.00000 0.00131 0.00024 0.00156 -1.51042 D62 -0.41143 -0.00000 0.00133 0.00019 0.00152 -0.40991 D63 2.75538 -0.00001 0.00111 0.00015 0.00126 2.75663 D64 -3.08925 -0.00001 -0.00013 -0.00013 -0.00026 -3.08951 D65 0.02682 -0.00000 0.00009 -0.00008 0.00001 0.02683 Item Value Threshold Converged? Maximum Force 0.000063 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.003734 0.010000 YES RMS Displacement 0.000939 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,13) 1.091 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5136 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5352 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0913 -DE/DX = 0.0 ! ! R9 R(3,16) 1.091 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0912 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0876 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R15 R(5,21) 1.0936 -DE/DX = 0.0 ! ! R16 R(5,22) 1.0941 -DE/DX = 0.0 ! ! R17 R(6,7) 1.4224 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5314 -DE/DX = 0.0 ! ! R19 R(6,23) 1.0939 -DE/DX = 0.0 ! ! R20 R(7,24) 0.9712 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5267 -DE/DX = 0.0 ! ! R22 R(8,25) 1.0982 -DE/DX = 0.0 ! ! R23 R(8,26) 1.0965 -DE/DX = 0.0 ! ! R24 R(9,10) 1.3426 -DE/DX = 0.0001 ! ! R25 R(9,11) 1.2084 -DE/DX = 0.0 ! ! R26 R(10,27) 0.9777 -DE/DX = 0.0 ! ! A1 A(2,1,12) 108.8955 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.1411 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.7994 -DE/DX = 0.0 ! ! A4 A(12,1,13) 110.1014 -DE/DX = 0.0 ! ! A5 A(12,1,14) 109.9032 -DE/DX = 0.0 ! ! A6 A(13,1,14) 109.9706 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.917 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.4883 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.8685 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.046 -DE/DX = 0.0 ! ! A11 A(3,2,5) 111.548 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.8992 -DE/DX = 0.0 ! ! A13 A(2,3,15) 109.0976 -DE/DX = 0.0 ! ! A14 A(2,3,16) 108.1619 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.1374 -DE/DX = 0.0 ! ! A16 A(15,3,16) 109.8103 -DE/DX = 0.0 ! ! A17 A(15,3,17) 110.6055 -DE/DX = 0.0 ! ! A18 A(16,3,17) 109.981 -DE/DX = 0.0 ! ! A19 A(2,4,18) 108.2995 -DE/DX = 0.0 ! ! A20 A(2,4,19) 108.5015 -DE/DX = 0.0 ! ! A21 A(2,4,20) 108.1404 -DE/DX = 0.0 ! ! A22 A(18,4,19) 109.8324 -DE/DX = 0.0 ! ! A23 A(18,4,20) 111.2422 -DE/DX = 0.0 ! ! A24 A(19,4,20) 110.7357 -DE/DX = 0.0 ! ! A25 A(2,5,6) 115.6487 -DE/DX = 0.0 ! ! A26 A(2,5,21) 105.9508 -DE/DX = 0.0 ! ! A27 A(2,5,22) 105.6794 -DE/DX = 0.0 ! ! A28 A(6,5,21) 108.9271 -DE/DX = 0.0 ! ! A29 A(6,5,22) 111.8655 -DE/DX = 0.0 ! ! A30 A(21,5,22) 108.4022 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.0478 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.2507 -DE/DX = 0.0 ! ! A33 A(5,6,23) 109.4037 -DE/DX = 0.0 ! ! A34 A(7,6,8) 112.5144 -DE/DX = 0.0 ! ! A35 A(7,6,23) 105.6526 -DE/DX = 0.0 ! ! A36 A(8,6,23) 106.6915 -DE/DX = 0.0 ! ! A37 A(6,7,24) 109.9144 -DE/DX = 0.0 ! ! A38 A(6,8,9) 110.2553 -DE/DX = 0.0 ! ! A39 A(6,8,25) 110.8285 -DE/DX = 0.0 ! ! A40 A(6,8,26) 111.6698 -DE/DX = 0.0 ! ! A41 A(9,8,25) 106.7455 -DE/DX = 0.0 ! ! A42 A(9,8,26) 110.6697 -DE/DX = 0.0 ! ! A43 A(25,8,26) 106.499 -DE/DX = 0.0 ! ! A44 A(8,9,10) 111.2542 -DE/DX = 0.0 ! ! A45 A(8,9,11) 123.8567 -DE/DX = 0.0 ! ! A46 A(10,9,11) 124.872 -DE/DX = 0.0 ! ! A47 A(9,10,27) 107.6451 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -176.2152 -DE/DX = 0.0 ! ! D2 D(12,1,2,4) 65.2089 -DE/DX = 0.0 ! ! D3 D(12,1,2,5) -54.9895 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -55.9954 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) -174.5712 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) 65.2304 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 64.0081 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -54.5678 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -174.7662 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 65.589 -DE/DX = 0.0 ! ! D11 D(1,2,3,16) -53.8194 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -173.4561 -DE/DX = 0.0 ! ! D13 D(4,2,3,15) -176.1856 -DE/DX = 0.0 ! ! D14 D(4,2,3,16) 64.406 -DE/DX = 0.0 ! ! D15 D(4,2,3,17) -55.2306 -DE/DX = 0.0 ! ! D16 D(5,2,3,15) -53.3613 -DE/DX = 0.0 ! ! D17 D(5,2,3,16) -172.7698 -DE/DX = 0.0 ! ! D18 D(5,2,3,17) 67.5936 -DE/DX = 0.0 ! ! D19 D(1,2,4,18) 62.393 -DE/DX = 0.0 ! ! D20 D(1,2,4,19) -56.782 -DE/DX = 0.0 ! ! D21 D(1,2,4,20) -176.9485 -DE/DX = 0.0 ! ! D22 D(3,2,4,18) -56.1013 -DE/DX = 0.0 ! ! D23 D(3,2,4,19) -175.2763 -DE/DX = 0.0 ! ! D24 D(3,2,4,20) 64.5572 -DE/DX = 0.0 ! ! D25 D(5,2,4,18) -179.3132 -DE/DX = 0.0 ! ! D26 D(5,2,4,19) 61.5118 -DE/DX = 0.0 ! ! D27 D(5,2,4,20) -58.6548 -DE/DX = 0.0 ! ! D28 D(1,2,5,6) -161.9369 -DE/DX = 0.0 ! ! D29 D(1,2,5,21) -41.1753 -DE/DX = 0.0 ! ! D30 D(1,2,5,22) 73.7379 -DE/DX = 0.0 ! ! D31 D(3,2,5,6) -42.3643 -DE/DX = 0.0 ! ! D32 D(3,2,5,21) 78.3973 -DE/DX = 0.0 ! ! D33 D(3,2,5,22) -166.6894 -DE/DX = 0.0 ! ! D34 D(4,2,5,6) 79.3941 -DE/DX = 0.0 ! ! D35 D(4,2,5,21) -159.8443 -DE/DX = 0.0 ! ! D36 D(4,2,5,22) -44.931 -DE/DX = 0.0 ! ! D37 D(2,5,6,7) -52.361 -DE/DX = 0.0 ! ! D38 D(2,5,6,8) -178.5012 -DE/DX = 0.0 ! ! D39 D(2,5,6,23) 64.4643 -DE/DX = 0.0 ! ! D40 D(21,5,6,7) -171.4998 -DE/DX = 0.0 ! ! D41 D(21,5,6,8) 62.36 -DE/DX = 0.0 ! ! D42 D(21,5,6,23) -54.6745 -DE/DX = 0.0 ! ! D43 D(22,5,6,7) 68.6849 -DE/DX = 0.0 ! ! D44 D(22,5,6,8) -57.4554 -DE/DX = 0.0 ! ! D45 D(22,5,6,23) -174.4898 -DE/DX = 0.0 ! ! D46 D(5,6,7,24) -95.6009 -DE/DX = 0.0 ! ! D47 D(8,6,7,24) 29.2975 -DE/DX = 0.0 ! ! D48 D(23,6,7,24) 145.3397 -DE/DX = 0.0 ! ! D49 D(5,6,8,9) -161.331 -DE/DX = 0.0 ! ! D50 D(5,6,8,25) -43.3632 -DE/DX = 0.0 ! ! D51 D(5,6,8,26) 75.1998 -DE/DX = 0.0 ! ! D52 D(7,6,8,9) 72.7918 -DE/DX = 0.0 ! ! D53 D(7,6,8,25) -169.2403 -DE/DX = 0.0 ! ! D54 D(7,6,8,26) -50.6774 -DE/DX = 0.0 ! ! D55 D(23,6,8,9) -42.6252 -DE/DX = 0.0 ! ! D56 D(23,6,8,25) 75.3427 -DE/DX = 0.0 ! ! D57 D(23,6,8,26) -166.0944 -DE/DX = 0.0 ! ! D58 D(6,8,9,10) -147.622 -DE/DX = 0.0 ! ! D59 D(6,8,9,11) 33.8228 -DE/DX = 0.0 ! ! D60 D(25,8,9,10) 91.9253 -DE/DX = 0.0 ! ! D61 D(25,8,9,11) -86.63 -DE/DX = 0.0 ! ! D62 D(26,8,9,10) -23.5733 -DE/DX = 0.0 ! ! D63 D(26,8,9,11) 157.8714 -DE/DX = 0.0 ! ! D64 D(8,9,10,27) -177.001 -DE/DX = 0.0 ! ! D65 D(11,9,10,27) 1.5367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509125 0.000000 3 C 2.456536 1.509865 0.000000 4 C 2.453022 1.513644 2.462191 0.000000 5 C 2.460910 1.535209 2.517785 2.511149 0.000000 6 C 3.855594 2.600873 2.934039 3.272734 1.537584 7 O 4.444095 2.985104 3.234196 2.998151 2.455460 8 C 4.957116 3.926804 4.395903 4.580660 2.517836 9 C 6.228021 5.087990 5.193586 5.724125 3.842731 10 O 7.314421 6.198203 6.448658 6.685811 4.869204 11 O 6.437411 5.264871 5.017702 6.005079 4.244473 12 H 1.091115 2.129433 3.402945 2.714920 2.629678 13 H 1.091029 2.132501 2.647308 3.402469 2.720524 14 H 1.091053 2.128160 2.708757 2.624370 3.412425 15 H 2.726930 2.132777 1.091274 3.410058 2.693227 16 H 2.614809 2.120588 1.091003 2.708147 3.446287 17 H 3.401183 2.131807 1.089287 2.645889 2.808314 18 H 2.683076 2.125799 2.641703 1.091193 3.446814 19 H 2.639204 2.128551 3.404050 1.091403 2.740214 20 H 3.391668 2.121074 2.708601 1.087555 2.709698 21 H 2.485870 2.115565 2.863098 3.397180 1.093607 22 H 2.754529 2.112288 3.413383 2.573134 1.094086 23 H 4.098455 2.886282 2.657652 3.785624 2.162938 24 H 5.016157 3.638099 4.123870 3.439800 2.923925 25 H 4.879825 4.136798 4.660546 5.035921 2.646558 26 H 5.312448 4.316582 5.041012 4.685739 2.908931 27 H 8.091657 6.937178 7.025430 7.445252 5.673212 6 7 8 9 10 6 C 0.000000 7 O 1.422384 0.000000 8 C 1.531430 2.456960 0.000000 9 C 2.508972 3.073844 1.526694 0.000000 10 O 3.624372 3.974986 2.370524 1.342581 0.000000 11 O 2.851144 3.372133 2.417944 1.208358 2.262245 12 H 4.148586 4.738671 5.026412 6.435810 7.386034 13 H 4.031370 4.884982 5.007300 6.192953 7.330254 14 H 4.693827 5.073956 5.918828 7.133843 8.249662 15 H 3.055814 3.732125 4.329055 5.027535 6.337255 16 H 3.994399 4.131934 5.471107 6.270174 7.521705 17 H 2.663134 2.594077 4.165604 4.739931 5.971522 18 H 4.210433 3.876680 5.597041 6.671157 7.684335 19 H 3.699728 3.500920 4.759211 6.055275 6.877240 20 H 2.928362 2.220844 4.235011 5.198909 6.104716 21 H 2.156615 3.375291 2.761041 4.027148 5.080443 22 H 2.194135 2.818030 2.766212 4.245206 5.040743 23 H 1.093884 2.014782 2.122301 2.564657 3.867607 24 H 1.976707 0.971164 2.460843 3.086934 3.681657 25 H 2.178845 3.393245 1.098209 2.122028 2.861469 26 H 2.188080 2.687597 1.096495 2.171378 2.455014 27 H 4.338623 4.614904 3.216641 1.885255 0.977696 11 12 13 14 15 11 O 0.000000 12 H 6.832408 0.000000 13 H 6.306239 1.788614 0.000000 14 H 7.262951 1.786470 1.787136 0.000000 15 H 4.736558 3.692017 2.459837 3.138399 0.000000 16 H 6.051676 3.638268 2.881991 2.405408 1.785542 17 H 4.480754 4.231775 3.675545 3.661808 1.792795 18 H 6.833939 3.100814 3.648362 2.389239 3.661555 19 H 6.523697 2.439982 3.664781 2.895375 4.233594 20 H 5.462354 3.677860 4.223522 3.638288 3.675678 21 H 4.359837 2.667521 2.301993 3.538597 2.627866 22 H 4.886770 2.482275 3.219970 3.690110 3.721563 23 H 2.419722 4.620281 4.070212 4.862014 2.513956 24 H 3.656883 5.124414 5.522911 5.683355 4.632936 25 H 2.884547 4.888368 4.736368 5.919541 4.387934 26 H 3.264800 5.184207 5.521216 6.265767 5.138221 27 H 2.330718 8.237755 8.060241 9.002240 6.862453 16 17 18 19 20 16 H 0.000000 17 H 1.785781 0.000000 18 H 2.426515 2.908457 0.000000 19 H 3.667169 3.668503 1.786045 0.000000 20 H 3.118740 2.435247 1.798169 1.792886 0.000000 21 H 3.760612 3.370865 4.204997 3.587202 3.740437 22 H 4.214942 3.684459 3.596182 2.350642 2.826216 23 H 3.730821 2.310661 4.551787 4.419648 3.465399 24 H 4.996129 3.537860 4.385462 3.688112 2.628471 25 H 5.724386 4.656426 6.030754 5.142455 4.902595 26 H 6.068167 4.804177 5.760058 4.648839 4.302994 27 H 8.086469 6.473553 8.403103 7.716467 6.809996 21 22 23 24 25 21 H 0.000000 22 H 1.774384 0.000000 23 H 2.447172 3.083842 0.000000 24 H 3.859557 2.951109 2.778667 0.000000 25 H 2.448676 2.894888 2.570475 3.481040 0.000000 26 H 3.320622 2.736707 3.045295 2.292662 1.758503 27 H 5.853285 5.937203 4.394852 4.385188 3.664063 26 27 26 H 0.000000 27 H 3.415224 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269784 0.393871 1.122387 2 7 0 -2.211992 0.083477 0.091762 3 6 0 -2.126620 1.232899 -0.883548 4 6 0 -2.621533 -1.168136 -0.654470 5 6 0 -0.882960 -0.129348 0.830171 6 6 0 0.383330 -0.028294 -0.036123 7 8 0 0.314422 -0.867579 -1.182434 8 6 0 1.629263 -0.296501 0.812990 9 6 0 2.873532 0.240809 0.110218 10 8 0 3.950564 -0.512646 0.383773 11 8 0 2.881801 1.233639 -0.578511 12 1 0 -3.284569 -0.405160 1.865260 13 1 0 -3.034959 1.346046 1.600472 14 1 0 -4.238514 0.455901 0.624278 15 1 0 -1.765998 2.119665 -0.359642 16 1 0 -3.126344 1.418171 -1.279167 17 1 0 -1.449631 0.964386 -1.693568 18 1 0 -3.560977 -0.966683 -1.171735 19 1 0 -2.762596 -1.972508 0.069578 20 1 0 -1.830153 -1.417367 -1.357590 21 1 0 -0.843957 0.639894 1.606522 22 1 0 -0.967599 -1.106127 1.315727 23 1 0 0.479398 0.990813 -0.421836 24 1 0 0.757196 -1.712634 -1.000795 25 1 0 1.562633 0.221977 1.778807 26 1 0 1.742952 -1.363316 1.039441 27 1 0 4.721393 -0.096511 -0.050445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4829966 0.4741636 0.4728892 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31275 -19.30477 -19.25653 -14.63147 -10.44281 Alpha occ. eigenvalues -- -10.40738 -10.40459 -10.40234 -10.39663 -10.39161 Alpha occ. eigenvalues -- -10.34520 -1.22272 -1.18681 -1.17023 -1.13429 Alpha occ. eigenvalues -- -0.95293 -0.91144 -0.90680 -0.89428 -0.81525 Alpha occ. eigenvalues -- -0.77254 -0.73450 -0.68996 -0.68599 -0.67785 Alpha occ. eigenvalues -- -0.64426 -0.62882 -0.61830 -0.60786 -0.59748 Alpha occ. eigenvalues -- -0.59239 -0.57386 -0.56790 -0.56541 -0.56391 Alpha occ. eigenvalues -- -0.56260 -0.55332 -0.54340 -0.51665 -0.50429 Alpha occ. eigenvalues -- -0.48112 -0.43383 -0.43096 -0.39511 Alpha virt. eigenvalues -- -0.11669 -0.10660 -0.06980 -0.06460 -0.05780 Alpha virt. eigenvalues -- -0.05397 -0.03987 -0.03026 -0.02728 -0.01944 Alpha virt. eigenvalues -- -0.01234 -0.00397 0.00227 0.00756 0.01164 Alpha virt. eigenvalues -- 0.01287 0.02592 0.04097 0.05151 0.05548 Alpha virt. eigenvalues -- 0.06699 0.09444 0.09679 0.10387 0.13091 Alpha virt. eigenvalues -- 0.19547 0.24361 0.30863 0.31713 0.33474 Alpha virt. eigenvalues -- 0.34655 0.35407 0.38509 0.39860 0.41541 Alpha virt. eigenvalues -- 0.44919 0.45092 0.46591 0.47671 0.51083 Alpha virt. eigenvalues -- 0.51394 0.55535 0.56287 0.58279 0.59099 Alpha virt. eigenvalues -- 0.62384 0.63609 0.64964 0.65679 0.66488 Alpha virt. eigenvalues -- 0.68189 0.68584 0.69318 0.70101 0.72174 Alpha virt. eigenvalues -- 0.73003 0.73612 0.74061 0.76109 0.76587 Alpha virt. eigenvalues -- 0.77488 0.77970 0.78354 0.79718 0.80502 Alpha virt. eigenvalues -- 0.81732 0.82213 0.84181 0.84635 0.87204 Alpha virt. eigenvalues -- 0.88951 0.90697 0.95590 0.98734 1.00454 Alpha virt. eigenvalues -- 1.03391 1.04212 1.10224 1.10962 1.15433 Alpha virt. eigenvalues -- 1.19040 1.24675 1.27365 1.30593 1.32526 Alpha virt. eigenvalues -- 1.34507 1.37598 1.44870 1.46941 1.51034 Alpha virt. eigenvalues -- 1.52802 1.53966 1.57075 1.59611 1.60692 Alpha virt. eigenvalues -- 1.60877 1.63010 1.65479 1.67565 1.69183 Alpha virt. eigenvalues -- 1.70484 1.71442 1.72554 1.74600 1.77343 Alpha virt. eigenvalues -- 1.79730 1.82341 1.82472 1.88972 1.90824 Alpha virt. eigenvalues -- 1.91685 1.91868 1.93575 1.96150 2.00433 Alpha virt. eigenvalues -- 2.03906 2.05078 2.05531 2.06203 2.07092 Alpha virt. eigenvalues -- 2.07692 2.09534 2.13755 2.20146 2.25846 Alpha virt. eigenvalues -- 2.28328 2.30084 2.33460 2.35954 2.38699 Alpha virt. eigenvalues -- 2.41908 2.46028 2.51325 2.53705 2.54606 Alpha virt. eigenvalues -- 2.57122 2.62055 2.63013 2.76083 2.76740 Alpha virt. eigenvalues -- 2.86701 2.97507 3.66613 3.73141 3.90239 Alpha virt. eigenvalues -- 4.01081 4.09917 4.11096 4.13249 4.17453 Alpha virt. eigenvalues -- 4.22261 4.33511 4.44870 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.332103 2 N -0.365661 3 C -0.350355 4 C -0.347327 5 C -0.170635 6 C 0.117065 7 O -0.620025 8 C -0.409062 9 C 0.598703 10 O -0.550156 11 O -0.434365 12 H 0.218730 13 H 0.219297 14 H 0.220034 15 H 0.217422 16 H 0.216301 17 H 0.249752 18 H 0.212057 19 H 0.207121 20 H 0.251007 21 H 0.201280 22 H 0.196854 23 H 0.203908 24 H 0.417928 25 H 0.207466 26 H 0.189408 27 H 0.435355 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.325958 2 N -0.365661 3 C 0.333119 4 C 0.322858 5 C 0.227499 6 C 0.320973 7 O -0.202096 8 C -0.012188 9 C 0.598703 10 O -0.114800 11 O -0.434365 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 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= 1.00000 Electronic spatial extent (au): = 2472.8050 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2954 Y= -1.3251 Z= 2.3173 Tot= 7.7684 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H16N1O3(1+)\MILO\26-Sep-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_carnitine_3770\\1,1\C,3.26645 62773,-1.1585342717,0.3073027704\N,1.8000989889,-1.2912677552,-0.02380 9379\C,1.127103861,-2.1080686082,1.0530403068\C,1.6703617273,-2.015353 2796,-1.3466802252\C,1.2074404693,0.1221396601,-0.112703301\C,-0.32431 71918,0.2091436819,-0.011143504\O,-0.9707880603,-0.6573524915,-0.93550 1258\C,-0.7830864416,1.6635076911,-0.1512628724\C,-2.1991124142,1.8260 89352,0.3957586528\O,-2.8762554587,2.7688218439,-0.2789683066\O,-2.634 2592838,1.20109749,1.3339272059\H,3.739062511,-0.5124860422,-0.4341796 11\H,3.3705396065,-0.725062478,1.3031006414\H,3.723589233,-2.148889754 1,0.2823516169\H,1.1605135303,-1.5556331488,1.9935602628\H,1.671088793 6,-3.048066305,1.1568300979\H,0.0964702164,-2.3048039869,0.7604058131\ H,2.0919169549,-3.0153529402,-1.2326902381\H,2.2309828019,-1.461000954 6,-2.1013706449\H,0.6151866418,-2.0597966322,-1.6063075829\H,1.6502985 398,0.6861985031,0.7129423805\H,1.5777586741,0.5393884872,-1.053868847 7\H,-0.6424523702,-0.1265355446,0.9801644575\H,-1.2039103423,-0.167275 8059,-1.740881855\H,-0.1391403669,2.3341351537,0.4332491624\H,-0.72805 22633,2.0070287365,-1.1911017528\H,-3.7532003846,2.862946906,0.1429296 59\\Version=IA64L-G03RevC.02\State=1-A\HF=-556.5670862\RMSD=6.314e-09\ RMSF=1.720e-05\Dipole=2.8264569,-0.9966058,-0.5992421\PG=C01 [X(C7H16N 1O3)]\\@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 12 minutes 58.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:48:14 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16875.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19782. 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 26-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 ------------------------------------------------- ---------------- D_carnitine_3770 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 C,0,3.2664562773,-1.1585342717,0.3073027704 N,0,1.8000989889,-1.2912677552,-0.023809379 C,0,1.127103861,-2.1080686082,1.0530403068 C,0,1.6703617273,-2.0153532796,-1.3466802252 C,0,1.2074404693,0.1221396601,-0.112703301 C,0,-0.3243171918,0.2091436819,-0.011143504 O,0,-0.9707880603,-0.6573524915,-0.935501258 C,0,-0.7830864416,1.6635076911,-0.1512628724 C,0,-2.1991124142,1.826089352,0.3957586528 O,0,-2.8762554587,2.7688218439,-0.2789683066 O,0,-2.6342592838,1.20109749,1.3339272059 H,0,3.739062511,-0.5124860422,-0.434179611 H,0,3.3705396065,-0.725062478,1.3031006414 H,0,3.723589233,-2.1488897541,0.2823516169 H,0,1.1605135303,-1.5556331488,1.9935602628 H,0,1.6710887936,-3.048066305,1.1568300979 H,0,0.0964702164,-2.3048039869,0.7604058131 H,0,2.0919169549,-3.0153529402,-1.2326902381 H,0,2.2309828019,-1.4610009546,-2.1013706449 H,0,0.6151866418,-2.0597966322,-1.6063075829 H,0,1.6502985398,0.6861985031,0.7129423805 H,0,1.5777586741,0.5393884872,-1.0538688477 H,0,-0.6424523702,-0.1265355446,0.9801644575 H,0,-1.2039103423,-0.1672758059,-1.740881855 H,0,-0.1391403669,2.3341351537,0.4332491624 H,0,-0.7280522633,2.0070287365,-1.1911017528 H,0,-3.7532003846,2.862946906,0.142929659 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509125 0.000000 3 C 2.456536 1.509865 0.000000 4 C 2.453022 1.513644 2.462191 0.000000 5 C 2.460910 1.535209 2.517785 2.511149 0.000000 6 C 3.855594 2.600873 2.934039 3.272734 1.537584 7 O 4.444095 2.985104 3.234196 2.998151 2.455460 8 C 4.957116 3.926804 4.395903 4.580660 2.517836 9 C 6.228021 5.087990 5.193586 5.724125 3.842731 10 O 7.314421 6.198203 6.448658 6.685811 4.869204 11 O 6.437411 5.264871 5.017702 6.005079 4.244473 12 H 1.091115 2.129433 3.402945 2.714920 2.629678 13 H 1.091029 2.132501 2.647308 3.402469 2.720524 14 H 1.091053 2.128160 2.708757 2.624370 3.412425 15 H 2.726930 2.132777 1.091274 3.410058 2.693227 16 H 2.614809 2.120588 1.091003 2.708147 3.446287 17 H 3.401183 2.131807 1.089287 2.645889 2.808314 18 H 2.683076 2.125799 2.641703 1.091193 3.446814 19 H 2.639204 2.128551 3.404050 1.091403 2.740214 20 H 3.391668 2.121074 2.708601 1.087555 2.709698 21 H 2.485870 2.115565 2.863098 3.397180 1.093607 22 H 2.754529 2.112288 3.413383 2.573134 1.094086 23 H 4.098455 2.886282 2.657652 3.785624 2.162938 24 H 5.016157 3.638099 4.123870 3.439800 2.923925 25 H 4.879825 4.136798 4.660546 5.035921 2.646558 26 H 5.312448 4.316582 5.041012 4.685739 2.908931 27 H 8.091657 6.937178 7.025430 7.445252 5.673212 6 7 8 9 10 6 C 0.000000 7 O 1.422384 0.000000 8 C 1.531430 2.456960 0.000000 9 C 2.508972 3.073844 1.526694 0.000000 10 O 3.624372 3.974986 2.370524 1.342581 0.000000 11 O 2.851144 3.372133 2.417944 1.208358 2.262245 12 H 4.148586 4.738671 5.026412 6.435810 7.386034 13 H 4.031370 4.884982 5.007300 6.192953 7.330254 14 H 4.693827 5.073956 5.918828 7.133843 8.249662 15 H 3.055814 3.732125 4.329055 5.027535 6.337255 16 H 3.994399 4.131934 5.471107 6.270174 7.521705 17 H 2.663134 2.594077 4.165604 4.739931 5.971522 18 H 4.210433 3.876680 5.597041 6.671157 7.684335 19 H 3.699728 3.500920 4.759211 6.055275 6.877240 20 H 2.928362 2.220844 4.235011 5.198909 6.104716 21 H 2.156615 3.375291 2.761041 4.027148 5.080443 22 H 2.194135 2.818030 2.766212 4.245206 5.040743 23 H 1.093884 2.014782 2.122301 2.564657 3.867607 24 H 1.976707 0.971164 2.460843 3.086934 3.681657 25 H 2.178845 3.393245 1.098209 2.122028 2.861469 26 H 2.188080 2.687597 1.096495 2.171378 2.455014 27 H 4.338623 4.614904 3.216641 1.885255 0.977696 11 12 13 14 15 11 O 0.000000 12 H 6.832408 0.000000 13 H 6.306239 1.788614 0.000000 14 H 7.262951 1.786470 1.787136 0.000000 15 H 4.736558 3.692017 2.459837 3.138399 0.000000 16 H 6.051676 3.638268 2.881991 2.405408 1.785542 17 H 4.480754 4.231775 3.675545 3.661808 1.792795 18 H 6.833939 3.100814 3.648362 2.389239 3.661555 19 H 6.523697 2.439982 3.664781 2.895375 4.233594 20 H 5.462354 3.677860 4.223522 3.638288 3.675678 21 H 4.359837 2.667521 2.301993 3.538597 2.627866 22 H 4.886770 2.482275 3.219970 3.690110 3.721563 23 H 2.419722 4.620281 4.070212 4.862014 2.513956 24 H 3.656883 5.124414 5.522911 5.683355 4.632936 25 H 2.884547 4.888368 4.736368 5.919541 4.387934 26 H 3.264800 5.184207 5.521216 6.265767 5.138221 27 H 2.330718 8.237755 8.060241 9.002240 6.862453 16 17 18 19 20 16 H 0.000000 17 H 1.785781 0.000000 18 H 2.426515 2.908457 0.000000 19 H 3.667169 3.668503 1.786045 0.000000 20 H 3.118740 2.435247 1.798169 1.792886 0.000000 21 H 3.760612 3.370865 4.204997 3.587202 3.740437 22 H 4.214942 3.684459 3.596182 2.350642 2.826216 23 H 3.730821 2.310661 4.551787 4.419648 3.465399 24 H 4.996129 3.537860 4.385462 3.688112 2.628471 25 H 5.724386 4.656426 6.030754 5.142455 4.902595 26 H 6.068167 4.804177 5.760058 4.648839 4.302994 27 H 8.086469 6.473553 8.403103 7.716467 6.809996 21 22 23 24 25 21 H 0.000000 22 H 1.774384 0.000000 23 H 2.447172 3.083842 0.000000 24 H 3.859557 2.951109 2.778667 0.000000 25 H 2.448676 2.894888 2.570475 3.481040 0.000000 26 H 3.320622 2.736707 3.045295 2.292662 1.758503 27 H 5.853285 5.937203 4.394852 4.385188 3.664063 26 27 26 H 0.000000 27 H 3.415224 0.000000 Framework group C1[X(C7H16NO3)] Deg. of freedom 75 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269784 0.393871 1.122387 2 7 0 -2.211992 0.083477 0.091762 3 6 0 -2.126620 1.232899 -0.883548 4 6 0 -2.621533 -1.168136 -0.654470 5 6 0 -0.882960 -0.129348 0.830171 6 6 0 0.383330 -0.028294 -0.036123 7 8 0 0.314422 -0.867579 -1.182434 8 6 0 1.629263 -0.296501 0.812990 9 6 0 2.873532 0.240809 0.110218 10 8 0 3.950564 -0.512646 0.383773 11 8 0 2.881801 1.233639 -0.578511 12 1 0 -3.284569 -0.405160 1.865260 13 1 0 -3.034959 1.346046 1.600472 14 1 0 -4.238514 0.455901 0.624278 15 1 0 -1.765998 2.119665 -0.359642 16 1 0 -3.126344 1.418171 -1.279167 17 1 0 -1.449631 0.964386 -1.693568 18 1 0 -3.560977 -0.966683 -1.171735 19 1 0 -2.762596 -1.972508 0.069578 20 1 0 -1.830153 -1.417367 -1.357590 21 1 0 -0.843957 0.639894 1.606522 22 1 0 -0.967599 -1.106127 1.315727 23 1 0 0.479398 0.990813 -0.421836 24 1 0 0.757196 -1.712634 -1.000795 25 1 0 1.562633 0.221977 1.778807 26 1 0 1.742952 -1.363316 1.039441 27 1 0 4.721393 -0.096511 -0.050445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4829966 0.4741636 0.4728892 179 basis functions, 261 primitive gaussians, 179 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.6472196838 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) 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) PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. SCF Done: E(RPBE+HF-PBE) = -552.979523969 A.U. after 11 cycles Convg = 0.7865D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 179 NOA= 44 NOB= 44 NVA= 135 NVB= 135 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 152.2387 Anisotropy = 79.5823 XX= 167.5312 YX= -11.9455 ZX= -35.9498 XY= -10.9960 YY= 127.1496 ZY= 14.4601 XZ= -36.6667 YZ= 13.4125 ZZ= 162.0353 Eigenvalues: 122.1586 129.2640 205.2936 2 N Isotropic = 226.3554 Anisotropy = 14.8870 XX= 235.0303 YX= -2.3226 ZX= 2.1102 XY= -2.2497 YY= 220.8881 ZY= -1.7125 XZ= 4.3215 YZ= -1.2807 ZZ= 223.1477 Eigenvalues: 220.1084 222.6777 236.2800 3 C Isotropic = 159.1387 Anisotropy = 66.2872 XX= 135.2623 YX= 1.2739 ZX= -1.2950 XY= 5.3492 YY= 178.6676 ZY= -31.2082 XZ= -3.4952 YZ= -30.9822 ZZ= 163.4862 Eigenvalues: 135.0109 139.0750 203.3302 4 C Isotropic = 154.8089 Anisotropy = 75.1141 XX= 135.5076 YX= 19.5643 ZX= 12.9772 XY= 16.2422 YY= 182.6917 ZY= 27.1857 XZ= 13.5706 YZ= 28.7702 ZZ= 146.2274 Eigenvalues: 126.5157 133.0262 204.8850 5 C Isotropic = 142.5555 Anisotropy = 60.0497 XX= 173.4599 YX= -11.8385 ZX= 18.7921 XY= -3.9325 YY= 115.0621 ZY= 0.3101 XZ= 17.3520 YZ= -12.2387 ZZ= 139.1445 Eigenvalues: 113.3918 131.6861 182.5886 6 C Isotropic = 145.6364 Anisotropy = 37.0858 XX= 145.8624 YX= 4.1822 ZX= 0.7223 XY= 3.3372 YY= 135.7759 ZY= 20.7989 XZ= 0.4930 YZ= 24.2976 ZZ= 155.2709 Eigenvalues: 120.6441 145.9049 170.3603 7 O Isotropic = 303.6649 Anisotropy = 64.8450 XX= 290.8572 YX= -26.1142 ZX= 32.9459 XY= -22.3685 YY= 327.1053 ZY= 14.4576 XZ= 33.3068 YZ= -21.5137 ZZ= 293.0322 Eigenvalues: 255.4212 308.6786 346.8949 8 C Isotropic = 169.0997 Anisotropy = 36.8018 XX= 191.5025 YX= 3.7133 ZX= 11.6639 XY= 0.7450 YY= 157.9394 ZY= -0.5345 XZ= 5.3708 YZ= -2.0171 ZZ= 157.8571 Eigenvalues: 154.8072 158.8577 193.6342 9 C Isotropic = 55.9430 Anisotropy = 80.1917 XX= -28.3482 YX= 9.5313 ZX= 26.7879 XY= 26.7047 YY= 93.9764 ZY= 3.1216 XZ= 17.0657 YZ= 5.0297 ZZ= 102.2009 Eigenvalues: -34.2521 92.6771 109.4042 10 O Isotropic = 154.3903 Anisotropy = 161.9812 XX= 201.6549 YX= -35.6915 ZX= 21.3715 XY= -139.5890 YY= 126.0110 ZY= 80.6504 XZ= 111.3884 YZ= 64.6383 ZZ= 135.5050 Eigenvalues: -1.1728 201.9659 262.3778 11 O Isotropic = -63.5333 Anisotropy = 574.5093 XX= -200.9085 YX= 96.4943 ZX= 50.2291 XY= 98.6798 YY= -85.2639 ZY= 261.3035 XZ= 49.7363 YZ= 301.9055 ZZ= 95.5724 Eigenvalues: -315.2998 -194.7731 319.4728 12 H Isotropic = 28.6721 Anisotropy = 10.6670 XX= 28.3499 YX= 1.5603 ZX= -5.0373 XY= 0.4442 YY= 25.7883 ZY= -1.8408 XZ= -4.1024 YZ= -3.5015 ZZ= 31.8781 Eigenvalues: 24.4501 25.7828 35.7835 13 H Isotropic = 28.7903 Anisotropy = 10.8465 XX= 27.0377 YX= -2.9699 ZX= -3.4499 XY= -1.4175 YY= 29.4060 ZY= 4.0956 XZ= -2.6072 YZ= 5.5326 ZZ= 29.9270 Eigenvalues: 24.6127 25.7368 36.0213 14 H Isotropic = 28.7483 Anisotropy = 11.0991 XX= 35.5729 YX= -1.7694 ZX= -0.4244 XY= -1.8087 YY= 24.9872 ZY= 0.3884 XZ= -2.8977 YZ= 0.5241 ZZ= 25.6846 Eigenvalues: 24.6507 25.4464 36.1476 15 H Isotropic = 28.7053 Anisotropy = 10.5799 XX= 26.1040 YX= 0.9943 ZX= 0.4501 XY= 1.7717 YY= 35.4213 ZY= -0.5579 XZ= -0.0452 YZ= -1.9927 ZZ= 24.5905 Eigenvalues: 24.3601 25.9972 35.7585 16 H Isotropic = 28.7819 Anisotropy = 10.7406 XX= 29.1581 YX= -2.4618 ZX= 2.8135 XY= -3.6504 YY= 28.5173 ZY= -4.3647 XZ= 4.0416 YZ= -4.1247 ZZ= 28.6703 Eigenvalues: 24.3276 26.0758 35.9423 17 H Isotropic = 27.7059 Anisotropy = 8.5071 XX= 27.4296 YX= -1.4922 ZX= -2.3857 XY= -0.3400 YY= 25.0360 ZY= -4.3985 XZ= -3.1179 YZ= -3.3504 ZZ= 30.6521 Eigenvalues: 22.1791 27.5613 33.3773 18 H Isotropic = 28.9416 Anisotropy = 11.0244 XX= 30.9259 YX= 1.8830 ZX= 4.3716 XY= 3.7659 YY= 27.5316 ZY= 3.2229 XZ= 5.2099 YZ= 2.0322 ZZ= 28.3672 Eigenvalues: 24.5975 25.9361 36.2912 19 H Isotropic = 29.1067 Anisotropy = 10.5996 XX= 26.8507 YX= 3.2374 ZX= -0.4300 XY= 3.1602 YY= 35.0370 ZY= -1.7913 XZ= 0.3087 YZ= 0.5456 ZZ= 25.4325 Eigenvalues: 25.3457 25.8014 36.1732 20 H Isotropic = 26.9781 Anisotropy = 7.9658 XX= 28.8989 YX= 0.2666 ZX= -1.0088 XY= -0.3570 YY= 25.8455 ZY= 6.6736 XZ= -1.9366 YZ= 5.1478 ZZ= 26.1900 Eigenvalues: 19.9924 28.6533 32.2886 21 H Isotropic = 29.1827 Anisotropy = 6.1417 XX= 31.7876 YX= -0.0133 ZX= 2.1365 XY= -0.9419 YY= 25.1711 ZY= 3.2689 XZ= 0.7458 YZ= 4.0698 ZZ= 30.5895 Eigenvalues: 23.1827 31.0883 33.2772 22 H Isotropic = 29.0471 Anisotropy = 7.3146 XX= 31.2103 YX= -1.7042 ZX= 2.3242 XY= -0.4486 YY= 27.2700 ZY= -3.2329 XZ= 1.3047 YZ= -5.3697 ZZ= 28.6611 Eigenvalues: 23.5905 29.6273 33.9235 23 H Isotropic = 26.5889 Anisotropy = 5.7144 XX= 28.6792 YX= 1.1895 ZX= -1.0862 XY= 1.1167 YY= 29.3165 ZY= -2.2186 XZ= -0.0922 YZ= -0.2158 ZZ= 21.7709 Eigenvalues: 21.5560 27.8122 30.3984 24 H Isotropic = 31.8068 Anisotropy = 16.9224 XX= 29.5009 YX= -7.2333 ZX= 0.0727 XY= -7.4857 YY= 39.0039 ZY= 1.8919 XZ= 1.9130 YZ= 1.7009 ZZ= 26.9157 Eigenvalues: 24.3119 28.0201 43.0885 25 H Isotropic = 29.3647 Anisotropy = 7.9078 XX= 29.9543 YX= 0.7884 ZX= 1.5914 XY= 0.4216 YY= 25.0581 ZY= 3.0738 XZ= 1.3153 YZ= 3.0272 ZZ= 33.0817 Eigenvalues: 24.0279 29.4296 34.6366 26 H Isotropic = 29.6892 Anisotropy = 6.8343 XX= 31.0546 YX= -1.4267 ZX= 0.4518 XY= -1.3725 YY= 31.8413 ZY= -2.9372 XZ= 1.7872 YZ= -3.4970 ZZ= 26.1717 Eigenvalues: 24.6859 30.1363 34.2454 27 H Isotropic = 25.5975 Anisotropy = 14.7127 XX= 34.7807 YX= 3.0450 ZX= -4.0132 XY= -0.2771 YY= 19.9187 ZY= 1.9254 XZ= -1.4461 YZ= 1.8216 ZZ= 22.0932 Eigenvalues: 18.4237 22.9629 35.4060 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27962 -19.26787 -19.22920 -14.62952 -10.43289 Alpha occ. eigenvalues -- -10.39967 -10.39495 -10.39401 -10.38745 -10.38203 Alpha occ. eigenvalues -- -10.33575 -1.26536 -1.22130 -1.20246 -1.17634 Alpha occ. eigenvalues -- -0.98050 -0.93423 -0.92918 -0.92151 -0.83532 Alpha occ. eigenvalues -- -0.78832 -0.75066 -0.70878 -0.70210 -0.69517 Alpha occ. eigenvalues -- -0.65898 -0.64185 -0.63472 -0.61876 -0.60675 Alpha occ. eigenvalues -- -0.59690 -0.58382 -0.57652 -0.57222 -0.57057 Alpha occ. eigenvalues -- -0.56943 -0.56466 -0.55191 -0.52436 -0.50387 Alpha occ. eigenvalues -- -0.47935 -0.43513 -0.43063 -0.40144 Alpha virt. eigenvalues -- -0.10162 -0.09063 -0.04476 -0.03915 -0.03261 Alpha virt. eigenvalues -- -0.02354 -0.01333 -0.00068 0.00864 0.01540 Alpha virt. eigenvalues -- 0.01920 0.02554 0.03230 0.03733 0.03872 Alpha virt. eigenvalues -- 0.03970 0.05720 0.07253 0.08172 0.08779 Alpha virt. eigenvalues -- 0.09760 0.12135 0.12972 0.13355 0.15903 Alpha virt. eigenvalues -- 0.23297 0.31865 0.46291 0.46947 0.47864 Alpha virt. eigenvalues -- 0.48733 0.50859 0.54547 0.55323 0.58208 Alpha virt. eigenvalues -- 0.61204 0.61790 0.63016 0.63756 0.66564 Alpha virt. eigenvalues -- 0.68113 0.71984 0.75301 0.79459 0.79633 Alpha virt. eigenvalues -- 0.80263 0.80603 0.85113 0.85847 0.86736 Alpha virt. eigenvalues -- 0.87508 0.88171 0.90601 0.91735 0.93774 Alpha virt. eigenvalues -- 0.95210 0.95628 0.96451 0.97591 1.00131 Alpha virt. eigenvalues -- 1.01738 1.03660 1.05431 1.07272 1.19641 Alpha virt. eigenvalues -- 1.23828 1.29692 1.30726 1.34841 1.36106 Alpha virt. eigenvalues -- 1.43237 1.47191 1.49423 1.50332 1.53140 Alpha virt. eigenvalues -- 1.56071 1.57781 1.61732 1.67385 1.72843 Alpha virt. eigenvalues -- 1.74725 1.78750 1.78977 1.79442 1.81990 Alpha virt. eigenvalues -- 1.85134 1.86007 1.86521 1.86833 1.88107 Alpha virt. eigenvalues -- 1.88921 1.92318 1.92598 1.94680 1.96247 Alpha virt. eigenvalues -- 1.97901 2.04061 2.08001 2.10792 2.12400 Alpha virt. eigenvalues -- 2.13488 2.16759 2.18406 2.19524 2.20793 Alpha virt. eigenvalues -- 2.21615 2.23216 2.27080 2.27691 2.33880 Alpha virt. eigenvalues -- 2.35327 2.37267 2.41722 2.42631 2.45405 Alpha virt. eigenvalues -- 2.47143 2.49384 2.53319 2.55012 2.59221 Alpha virt. eigenvalues -- 2.61403 2.62830 2.63607 2.65117 2.66667 Alpha virt. eigenvalues -- 2.67851 2.68973 2.72738 2.79878 2.85984 Alpha virt. eigenvalues -- 2.87156 3.03700 3.06388 3.16906 3.37188 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.250825 2 N -0.661975 3 C -0.260660 4 C -0.264793 5 C -0.100976 6 C 0.016775 7 O -0.461835 8 C -0.420111 9 C 0.678089 10 O -0.464181 11 O -0.472968 12 H 0.216953 13 H 0.217174 14 H 0.218381 15 H 0.213028 16 H 0.216243 17 H 0.244270 18 H 0.210426 19 H 0.203913 20 H 0.235809 21 H 0.215498 22 H 0.214350 23 H 0.232003 24 H 0.282780 25 H 0.229599 26 H 0.204566 27 H 0.308466 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.401683 2 N -0.661975 3 C 0.412881 4 C 0.385355 5 C 0.328872 6 C 0.248778 7 O -0.179055 8 C 0.014054 9 C 0.678089 10 O -0.155715 11 O -0.472968 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 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= 1.00000 Electronic spatial extent (au): = 2472.5505 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1560 Y= -1.2155 Z= 2.3629 Tot= 7.6334 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H16N1O3(1+)\MILO\26-Sep-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_carnitine_3770 \\1,1\C,0,3.2664562773,-1.1585342717,0.3073027704\N,0,1.8000989889,-1. 2912677552,-0.023809379\C,0,1.127103861,-2.1080686082,1.0530403068\C,0 ,1.6703617273,-2.0153532796,-1.3466802252\C,0,1.2074404693,0.122139660 1,-0.112703301\C,0,-0.3243171918,0.2091436819,-0.011143504\O,0,-0.9707 880603,-0.6573524915,-0.935501258\C,0,-0.7830864416,1.6635076911,-0.15 12628724\C,0,-2.1991124142,1.826089352,0.3957586528\O,0,-2.8762554587, 2.7688218439,-0.2789683066\O,0,-2.6342592838,1.20109749,1.3339272059\H ,0,3.739062511,-0.5124860422,-0.434179611\H,0,3.3705396065,-0.72506247 8,1.3031006414\H,0,3.723589233,-2.1488897541,0.2823516169\H,0,1.160513 5303,-1.5556331488,1.9935602628\H,0,1.6710887936,-3.048066305,1.156830 0979\H,0,0.0964702164,-2.3048039869,0.7604058131\H,0,2.0919169549,-3.0 153529402,-1.2326902381\H,0,2.2309828019,-1.4610009546,-2.1013706449\H ,0,0.6151866418,-2.0597966322,-1.6063075829\H,0,1.6502985398,0.6861985 031,0.7129423805\H,0,1.5777586741,0.5393884872,-1.0538688477\H,0,-0.64 24523702,-0.1265355446,0.9801644575\H,0,-1.2039103423,-0.1672758059,-1 .740881855\H,0,-0.1391403669,2.3341351537,0.4332491624\H,0,-0.72805226 33,2.0070287365,-1.1911017528\H,0,-3.7532003846,2.862946906,0.14292965 9\\Version=IA64L-G03RevC.02\State=1-A\HF=-552.979524\RMSD=7.865e-09\Di pole=2.7940342,-0.9528028,-0.5521506\PG=C01 [X(C7H16N1O3)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 37.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:50:53 2006.