Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \exo\productoptofmin_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.75039 0.7628 -0.05878 O -0.77889 1.74377 -1.05411 O -1.86226 -0.58902 -0.58839 C 0.52807 2.08865 -0.54522 C 1.28649 0.79604 -0.25449 C 0.65388 0.0025 0.82868 C -0.56801 0.68071 1.40017 C -0.26818 2.10501 1.73027 C 0.31065 2.82811 0.75828 H 0.96499 2.70174 -1.35872 H -1.02726 0.11515 2.23028 H -0.52253 2.47451 2.71616 H 0.60027 3.86577 0.82658 C 2.38663 0.4544 -0.92602 H 2.8132 1.05326 -1.7185 H 2.93831 -0.45785 -0.74069 C 1.07779 -1.19116 1.25187 H 1.93462 -1.70077 0.83461 H 0.59126 -1.7557 2.03352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.702 estimate D2E/DX2 ! ! R2 R(1,3) 1.4562 estimate D2E/DX2 ! ! R3 R(1,7) 1.8797 estimate D2E/DX2 ! ! R4 R(2,4) 1.4443 estimate D2E/DX2 ! ! R5 R(4,5) 1.5266 estimate D2E/DX2 ! ! R6 R(4,9) 1.5143 estimate D2E/DX2 ! ! R7 R(4,10) 1.1084 estimate D2E/DX2 ! ! R8 R(5,6) 1.4843 estimate D2E/DX2 ! ! R9 R(5,14) 1.3334 estimate D2E/DX2 ! ! R10 R(6,7) 1.5098 estimate D2E/DX2 ! ! R11 R(6,17) 1.3355 estimate D2E/DX2 ! ! R12 R(7,8) 1.4925 estimate D2E/DX2 ! ! R13 R(7,11) 1.1045 estimate D2E/DX2 ! ! R14 R(8,9) 1.3426 estimate D2E/DX2 ! ! R15 R(8,12) 1.0831 estimate D2E/DX2 ! ! R16 R(9,13) 1.0795 estimate D2E/DX2 ! ! R17 R(14,15) 1.081 estimate D2E/DX2 ! ! R18 R(14,16) 1.0821 estimate D2E/DX2 ! ! R19 R(17,18) 1.0807 estimate D2E/DX2 ! ! R20 R(17,19) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4831 estimate D2E/DX2 ! ! A2 A(2,1,7) 96.8936 estimate D2E/DX2 ! ! A3 A(3,1,7) 106.8624 estimate D2E/DX2 ! ! A4 A(1,2,4) 116.6213 estimate D2E/DX2 ! ! A5 A(2,4,5) 108.329 estimate D2E/DX2 ! ! A6 A(2,4,9) 106.8558 estimate D2E/DX2 ! ! A7 A(2,4,10) 103.3081 estimate D2E/DX2 ! ! A8 A(5,4,9) 108.715 estimate D2E/DX2 ! ! A9 A(5,4,10) 114.3483 estimate D2E/DX2 ! ! A10 A(9,4,10) 114.724 estimate D2E/DX2 ! ! A11 A(4,5,6) 112.3284 estimate D2E/DX2 ! ! A12 A(4,5,14) 122.0672 estimate D2E/DX2 ! ! A13 A(6,5,14) 125.6039 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.3949 estimate D2E/DX2 ! ! A15 A(5,6,17) 125.0153 estimate D2E/DX2 ! ! A16 A(7,6,17) 122.5759 estimate D2E/DX2 ! ! A17 A(1,7,6) 103.5852 estimate D2E/DX2 ! ! A18 A(1,7,8) 104.854 estimate D2E/DX2 ! ! A19 A(1,7,11) 110.1306 estimate D2E/DX2 ! ! A20 A(6,7,8) 110.4757 estimate D2E/DX2 ! ! A21 A(6,7,11) 113.0157 estimate D2E/DX2 ! ! A22 A(8,7,11) 113.9523 estimate D2E/DX2 ! ! A23 A(7,8,9) 116.1329 estimate D2E/DX2 ! ! A24 A(7,8,12) 118.6651 estimate D2E/DX2 ! ! A25 A(9,8,12) 125.2014 estimate D2E/DX2 ! ! A26 A(4,9,8) 114.9646 estimate D2E/DX2 ! ! A27 A(4,9,13) 119.0347 estimate D2E/DX2 ! ! A28 A(8,9,13) 125.9839 estimate D2E/DX2 ! ! A29 A(5,14,15) 123.5609 estimate D2E/DX2 ! ! A30 A(5,14,16) 123.3934 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.0423 estimate D2E/DX2 ! ! A32 A(6,17,18) 123.4192 estimate D2E/DX2 ! ! A33 A(6,17,19) 123.611 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9616 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -107.8673 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 3.3302 estimate D2E/DX2 ! ! D3 D(2,1,7,6) -62.0303 estimate D2E/DX2 ! ! D4 D(2,1,7,8) 53.8449 estimate D2E/DX2 ! ! D5 D(2,1,7,11) 176.8393 estimate D2E/DX2 ! ! D6 D(3,1,7,6) 52.9377 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 168.8129 estimate D2E/DX2 ! ! D8 D(3,1,7,11) -68.1927 estimate D2E/DX2 ! ! D9 D(1,2,4,5) 57.439 estimate D2E/DX2 ! ! D10 D(1,2,4,9) -59.5329 estimate D2E/DX2 ! ! D11 D(1,2,4,10) 179.0845 estimate D2E/DX2 ! ! D12 D(2,4,5,6) -64.6701 estimate D2E/DX2 ! ! D13 D(2,4,5,14) 115.0821 estimate D2E/DX2 ! ! D14 D(9,4,5,6) 51.0988 estimate D2E/DX2 ! ! D15 D(9,4,5,14) -129.149 estimate D2E/DX2 ! ! D16 D(10,4,5,6) -179.2573 estimate D2E/DX2 ! ! D17 D(10,4,5,14) 0.4949 estimate D2E/DX2 ! ! D18 D(2,4,9,8) 63.5816 estimate D2E/DX2 ! ! D19 D(2,4,9,13) -115.018 estimate D2E/DX2 ! ! D20 D(5,4,9,8) -53.1348 estimate D2E/DX2 ! ! D21 D(5,4,9,13) 128.2656 estimate D2E/DX2 ! ! D22 D(10,4,9,8) 177.429 estimate D2E/DX2 ! ! D23 D(10,4,9,13) -1.1705 estimate D2E/DX2 ! ! D24 D(4,5,6,7) -1.258 estimate D2E/DX2 ! ! D25 D(4,5,6,17) 177.4082 estimate D2E/DX2 ! ! D26 D(14,5,6,7) 179.0002 estimate D2E/DX2 ! ! D27 D(14,5,6,17) -2.3336 estimate D2E/DX2 ! ! D28 D(4,5,14,15) -0.4579 estimate D2E/DX2 ! ! D29 D(4,5,14,16) -179.7355 estimate D2E/DX2 ! ! D30 D(6,5,14,15) 179.2602 estimate D2E/DX2 ! ! D31 D(6,5,14,16) -0.0174 estimate D2E/DX2 ! ! D32 D(5,6,7,1) 62.7744 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -49.0496 estimate D2E/DX2 ! ! D34 D(5,6,7,11) -178.0595 estimate D2E/DX2 ! ! D35 D(17,6,7,1) -115.9293 estimate D2E/DX2 ! ! D36 D(17,6,7,8) 132.2468 estimate D2E/DX2 ! ! D37 D(17,6,7,11) 3.2369 estimate D2E/DX2 ! ! D38 D(5,6,17,18) -0.2254 estimate D2E/DX2 ! ! D39 D(5,6,17,19) -179.1036 estimate D2E/DX2 ! ! D40 D(7,6,17,18) 178.3111 estimate D2E/DX2 ! ! D41 D(7,6,17,19) -0.5671 estimate D2E/DX2 ! ! D42 D(1,7,8,9) -60.5126 estimate D2E/DX2 ! ! D43 D(1,7,8,12) 119.753 estimate D2E/DX2 ! ! D44 D(6,7,8,9) 50.4915 estimate D2E/DX2 ! ! D45 D(6,7,8,12) -129.2429 estimate D2E/DX2 ! ! D46 D(11,7,8,9) 178.9945 estimate D2E/DX2 ! ! D47 D(11,7,8,12) -0.7399 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 1.9109 estimate D2E/DX2 ! ! D49 D(7,8,9,13) -179.6023 estimate D2E/DX2 ! ! D50 D(12,8,9,4) -178.3743 estimate D2E/DX2 ! ! D51 D(12,8,9,13) 0.1125 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.750389 0.762797 -0.058781 2 8 0 -0.778895 1.743773 -1.054109 3 8 0 -1.862260 -0.589024 -0.588390 4 6 0 0.528070 2.088647 -0.545220 5 6 0 1.286487 0.796039 -0.254489 6 6 0 0.653884 0.002500 0.828684 7 6 0 -0.568011 0.680709 1.400175 8 6 0 -0.268180 2.105015 1.730273 9 6 0 0.310653 2.828115 0.758281 10 1 0 0.964994 2.701740 -1.358716 11 1 0 -1.027264 0.115147 2.230285 12 1 0 -0.522532 2.474510 2.716156 13 1 0 0.600270 3.865773 0.826584 14 6 0 2.386628 0.454402 -0.926024 15 1 0 2.813195 1.053263 -1.718498 16 1 0 2.938307 -0.457850 -0.740694 17 6 0 1.077786 -1.191161 1.251873 18 1 0 1.934621 -1.700767 0.834609 19 1 0 0.591262 -1.755700 2.033521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701997 0.000000 3 O 1.456166 2.613908 0.000000 4 C 2.680649 1.444321 3.589633 0.000000 5 C 3.043357 2.409024 3.456081 1.526616 0.000000 6 C 2.673233 2.937652 2.947708 2.501090 1.484303 7 C 1.879710 2.682925 2.691039 2.639743 2.488047 8 C 2.683134 2.853788 3.895528 2.410840 2.840720 9 C 3.030020 2.376483 4.267542 1.514331 2.471293 10 H 3.580871 2.012867 4.406347 1.108405 2.225842 11 H 2.486400 3.674419 3.022913 3.743954 3.462825 12 H 3.483945 3.848973 4.701078 3.448076 3.861936 13 H 3.992234 3.153092 5.283126 2.246160 3.326091 14 C 4.238175 3.420441 4.388141 2.503998 1.333411 15 H 4.864702 3.717705 5.082729 2.769548 2.130804 16 H 4.892735 4.331624 4.804773 3.511709 2.130057 17 C 3.678905 4.168771 3.520370 3.780062 2.502328 18 H 4.521791 4.774440 4.204427 4.271062 2.800045 19 H 4.025405 4.863857 3.775622 4.629568 3.497099 6 7 8 9 10 6 C 0.000000 7 C 1.509833 0.000000 8 C 2.466502 1.492485 0.000000 9 C 2.847256 2.407370 1.342643 0.000000 10 H 3.488181 3.747819 3.379150 2.219416 0.000000 11 H 2.191674 1.104471 2.187646 3.364077 4.851854 12 H 3.325258 2.225218 1.083137 2.156967 4.343840 13 H 3.863646 3.440715 2.161279 1.079480 2.502705 14 C 2.507113 3.767268 4.102248 3.575062 2.694215 15 H 3.500695 4.614918 4.742897 3.943000 2.502552 16 H 2.809530 4.263086 4.791191 4.466437 3.776099 17 C 1.335518 2.496906 3.592390 4.121493 4.688558 18 H 2.131066 3.500637 4.487597 4.811847 5.013274 19 H 2.132328 2.771485 3.966827 4.766166 5.613886 11 12 13 14 15 11 H 0.000000 12 H 2.461182 0.000000 13 H 4.322781 2.601303 0.000000 14 C 4.661764 5.080307 4.230858 0.000000 15 H 5.587672 5.728278 4.391434 1.081022 0.000000 16 H 4.988065 5.703153 5.159117 1.082082 1.804222 17 C 2.663638 4.259376 5.097203 3.027240 4.107577 18 H 3.744091 5.197188 5.724240 2.819378 3.856803 19 H 2.481615 4.427325 5.749586 4.106921 5.186994 16 17 18 19 16 H 0.000000 17 C 2.823049 0.000000 18 H 2.243615 1.080728 0.000000 19 H 3.858666 1.079992 1.801394 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629516 0.236768 -0.305245 2 8 0 0.763497 -0.974344 -1.129872 3 8 0 1.572696 1.508383 -1.012486 4 6 0 -0.485081 -1.394292 -0.537620 5 6 0 -1.385241 -0.169453 -0.396064 6 6 0 -0.832189 0.830339 0.551409 7 6 0 0.470440 0.379772 1.167643 8 6 0 0.345794 -1.011645 1.692936 9 6 0 -0.160279 -1.920929 0.844536 10 1 0 -0.860516 -2.157654 -1.248175 11 1 0 0.873915 1.101152 1.900223 12 1 0 0.658408 -1.212894 2.710264 13 1 0 -0.324664 -2.966049 1.058964 14 6 0 -2.529082 -0.049758 -1.070813 15 1 0 -2.895553 -0.795086 -1.762762 16 1 0 -3.181013 0.810104 -0.990043 17 6 0 -1.386335 2.013936 0.826416 18 1 0 -2.304062 2.361140 0.373427 19 1 0 -0.956477 2.730871 1.510236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576451 1.1251016 0.9672369 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.079339313445 0.447427493558 -0.576830009979 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 1.442799449883 -1.841243383636 -2.135148394420 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 2.971964348368 2.850430526437 -1.913320693826 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -0.916669724170 -2.634830140804 -1.015955072114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -2.617725364294 -0.320220049251 -0.748452658973 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -1.572609408072 1.569113057633 1.042011100497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.889001834865 0.717664799885 2.206525583327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 0.653455757502 -1.911732863282 3.199184572068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 -0.302883286453 -3.630030648744 1.595940925699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -1.626139757028 -4.077374895097 -2.358709393629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 1.651460725872 2.080876428544 3.590901428310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 1.244211529531 -2.292036654302 5.121657651713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 -0.613526189073 -5.605020812688 2.001152134684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -4.779271813840 -0.094028969854 -2.023543016709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.471802077739 -1.502494534592 -3.331138105623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -6.011243782800 1.530874267461 -1.870910575912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -2.619793397971 3.805786910697 1.561700534605 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.354047033283 4.461908018378 0.705675189738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.807480402008 5.160598565282 2.853932725947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8819523714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323434841216E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03867 -1.01192 -0.98365 Alpha occ. eigenvalues -- -0.90294 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39733 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06343 0.11392 0.11639 0.12711 0.13554 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22127 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11249 -1.03867 -1.01192 -0.98365 1 1 S 1S 0.52365 0.27504 0.07013 0.03554 0.07389 2 1PX -0.16322 0.03962 -0.04700 -0.00412 -0.08661 3 1PY 0.12010 0.25514 -0.13303 0.00400 -0.14194 4 1PZ -0.07169 -0.13723 -0.08710 0.10377 0.03376 5 1D 0 -0.00828 -0.00733 -0.00668 0.00903 0.00449 6 1D+1 -0.00550 0.00404 0.01464 -0.01371 0.00130 7 1D-1 -0.03143 -0.04396 0.01406 -0.00093 0.03556 8 1D+2 -0.03527 -0.04710 -0.00392 0.00564 0.01544 9 1D-2 0.01249 -0.00647 0.01876 -0.00324 0.00993 10 2 O 1S 0.30022 -0.21731 0.60765 -0.26344 0.34159 11 1PX -0.03637 0.12767 -0.06665 0.07584 0.07675 12 1PY 0.08896 0.06050 0.01318 -0.00489 0.07213 13 1PZ 0.11961 -0.08270 0.10006 -0.00298 0.02996 14 3 O 1S 0.39601 0.50357 -0.05794 -0.05225 -0.24433 15 1PX -0.01974 0.01368 -0.00398 0.00035 -0.02215 16 1PY -0.20438 -0.19317 -0.00617 0.01433 0.03716 17 1PZ 0.11584 0.10846 -0.02557 0.01056 -0.02387 18 4 C 1S 0.22306 -0.33490 0.13696 -0.14071 -0.26817 19 1PX 0.06500 -0.04773 0.18593 0.03215 0.13071 20 1PY 0.07523 -0.04845 -0.00547 -0.08746 0.04245 21 1PZ 0.03673 -0.04555 -0.08280 0.13451 -0.07833 22 5 C 1S 0.17639 -0.24559 -0.24822 -0.37131 -0.21094 23 1PX 0.07472 -0.05244 0.06459 0.10889 0.06968 24 1PY -0.00851 0.04022 -0.10361 -0.02308 0.14206 25 1PZ 0.03084 -0.02063 -0.04946 0.08992 0.09330 26 6 C 1S 0.20809 -0.17411 -0.39795 -0.10846 0.30672 27 1PX 0.06337 0.00245 0.04079 0.13431 0.02373 28 1PY -0.05462 0.06601 -0.04553 -0.02912 0.15515 29 1PZ -0.01283 0.01274 -0.00993 0.10041 0.08411 30 7 C 1S 0.28139 -0.14105 -0.20695 0.26596 0.20107 31 1PX -0.00536 0.07576 0.08986 0.02282 -0.04684 32 1PY -0.03856 0.08294 -0.03856 -0.11248 0.09379 33 1PZ -0.09330 -0.01303 -0.00256 0.05530 -0.02542 34 8 C 1S 0.19181 -0.24155 -0.09590 0.42685 -0.11569 35 1PX -0.01441 0.03927 0.01806 -0.01373 0.04572 36 1PY 0.03432 0.00994 -0.05221 -0.00737 0.12681 37 1PZ -0.08674 0.08978 0.00014 -0.06102 0.04477 38 9 C 1S 0.17454 -0.27818 0.00422 0.27859 -0.29862 39 1PX 0.01866 -0.01299 0.01449 0.06887 0.02395 40 1PY 0.08758 -0.09818 -0.02307 0.08296 -0.02204 41 1PZ -0.02534 0.03636 -0.06041 0.12470 0.02449 42 10 H 1S 0.05763 -0.11253 0.05400 -0.08256 -0.13248 43 11 H 1S 0.08823 -0.03146 -0.09492 0.10494 0.10553 44 12 H 1S 0.04954 -0.06918 -0.03800 0.16713 -0.03783 45 13 H 1S 0.04177 -0.08243 0.00556 0.09624 -0.12675 46 14 C 1S 0.04764 -0.10522 -0.19955 -0.38184 -0.23699 47 1PX 0.03673 -0.05674 -0.05800 -0.10692 -0.06234 48 1PY -0.00377 0.01348 -0.02030 0.00671 0.05325 49 1PZ 0.01884 -0.03122 -0.05767 -0.05818 -0.01887 50 15 H 1S 0.01486 -0.03807 -0.05941 -0.14492 -0.11209 51 16 H 1S 0.01416 -0.03205 -0.08986 -0.14787 -0.06661 52 17 C 1S 0.06569 -0.06146 -0.30823 -0.13082 0.34953 53 1PX 0.02852 -0.01125 -0.04582 0.01717 0.06691 54 1PY -0.04289 0.04160 0.11321 0.04130 -0.08182 55 1PZ -0.00970 0.00933 0.02803 0.04018 -0.00301 56 18 H 1S 0.01792 -0.02247 -0.11703 -0.07442 0.11921 57 19 H 1S 0.02311 -0.01705 -0.10988 -0.03151 0.14801 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.86564 -0.79889 -0.78177 -0.71125 1 1 S 1S -0.21735 -0.00731 0.33792 0.32136 -0.14073 2 1PX 0.08165 0.04183 -0.06313 -0.02667 -0.02121 3 1PY 0.12360 -0.07127 -0.15108 -0.02289 0.03157 4 1PZ -0.08433 -0.14069 -0.05562 0.14784 0.01516 5 1D 0 -0.01348 -0.00603 -0.00529 0.01008 -0.00384 6 1D+1 0.00538 0.02055 0.01413 -0.01430 -0.00828 7 1D-1 -0.03021 0.00417 0.03048 0.01158 0.00746 8 1D+2 -0.01430 -0.01938 0.00573 0.00795 -0.00060 9 1D-2 -0.01013 0.01324 0.01609 -0.00289 -0.00888 10 2 O 1S -0.03294 0.24655 -0.16071 -0.17595 0.11016 11 1PX -0.16620 0.16556 0.25342 0.01010 0.05151 12 1PY -0.14516 0.05293 0.23310 -0.01073 -0.10414 13 1PZ -0.00938 -0.02284 0.10506 0.08416 -0.02100 14 3 O 1S 0.26464 0.07048 -0.32553 -0.28460 0.10179 15 1PX 0.01748 0.01590 -0.02104 -0.00549 -0.01505 16 1PY 0.00723 -0.02033 -0.10763 -0.07506 0.07271 17 1PZ -0.00593 -0.03420 0.01742 0.08615 -0.01556 18 4 C 1S 0.29186 -0.27861 -0.07673 0.18796 -0.12187 19 1PX 0.05388 0.08596 -0.09182 -0.02583 0.15023 20 1PY -0.10962 -0.05324 0.03738 -0.19390 -0.17940 21 1PZ 0.03074 0.04271 0.22873 0.00992 0.10695 22 5 C 1S -0.13216 -0.09612 0.13745 -0.23196 -0.18932 23 1PX 0.15861 -0.21550 0.08371 -0.11197 -0.07976 24 1PY -0.04393 0.11016 0.06661 -0.15646 0.15076 25 1PZ 0.09122 -0.06170 0.12445 -0.15733 0.06715 26 6 C 1S 0.13953 -0.08592 0.09969 -0.23476 0.21487 27 1PX -0.09629 -0.17242 -0.08277 0.06604 0.15745 28 1PY 0.17009 0.16598 -0.07852 0.21315 -0.01741 29 1PZ 0.03816 0.00582 -0.14138 0.11825 0.08789 30 7 C 1S -0.25262 -0.25436 -0.25931 0.11551 0.14289 31 1PX -0.09557 0.02432 -0.01088 0.20800 -0.15184 32 1PY 0.07595 -0.09353 -0.00393 0.09290 0.20948 33 1PZ -0.00896 0.07454 -0.23600 -0.02850 -0.07944 34 8 C 1S -0.12272 0.29728 -0.19204 -0.15757 -0.23566 35 1PX -0.06969 -0.02617 -0.07712 0.05054 -0.09908 36 1PY -0.14567 -0.21972 -0.17955 0.02749 -0.05269 37 1PZ -0.03851 0.02914 -0.13142 -0.05500 -0.14963 38 9 C 1S 0.24431 0.25828 0.20502 0.09709 0.25349 39 1PX -0.04697 0.09445 -0.03852 -0.04090 -0.04551 40 1PY -0.05025 -0.01287 -0.04208 -0.09850 -0.17998 41 1PZ -0.11031 0.22346 -0.01760 -0.16539 -0.06189 42 10 H 1S 0.14461 -0.12890 -0.11379 0.16718 -0.05045 43 11 H 1S -0.10406 -0.11229 -0.21293 0.12255 0.08040 44 12 H 1S -0.07063 0.16941 -0.15579 -0.09618 -0.21029 45 13 H 1S 0.13020 0.14226 0.11794 0.08612 0.22394 46 14 C 1S -0.34430 0.26686 -0.15442 0.18244 0.19668 47 1PX -0.02561 -0.05471 0.06222 -0.11297 -0.19231 48 1PY 0.00380 0.04888 0.02783 -0.04978 0.06928 49 1PZ -0.01144 -0.00270 0.06756 -0.10020 -0.07219 50 15 H 1S -0.15034 0.11528 -0.12064 0.16472 0.13536 51 16 H 1S -0.14333 0.16643 -0.07918 0.10402 0.18410 52 17 C 1S 0.35693 0.25820 -0.04411 0.22983 -0.22848 53 1PX 0.01831 -0.05801 -0.02382 -0.01110 0.14637 54 1PY -0.02967 0.02769 -0.04963 0.15084 -0.19084 55 1PZ -0.00110 -0.01478 -0.05577 0.06189 -0.00923 56 18 H 1S 0.14636 0.15920 -0.00998 0.13139 -0.21013 57 19 H 1S 0.15722 0.11116 -0.06634 0.18523 -0.15601 11 12 13 14 15 O O O O O Eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 1 1 S 1S -0.06507 -0.17148 -0.07358 -0.07255 -0.07173 2 1PX -0.06028 -0.04579 0.00035 -0.12767 -0.17948 3 1PY -0.02613 -0.18231 -0.01503 0.14675 -0.04727 4 1PZ 0.07943 -0.22556 0.16218 0.16921 -0.04242 5 1D 0 -0.00980 0.00570 0.01195 -0.00493 0.00675 6 1D+1 -0.01176 0.02849 -0.01783 -0.01208 0.02072 7 1D-1 -0.01427 0.03642 0.01626 0.00505 0.02464 8 1D+2 0.00792 -0.00190 -0.00196 0.02110 0.02561 9 1D-2 0.01021 0.02312 0.00162 -0.02139 -0.00468 10 2 O 1S -0.12991 0.08879 0.09064 -0.00584 -0.06456 11 1PX -0.13105 0.34389 0.07758 -0.30162 -0.07705 12 1PY -0.04529 0.25985 -0.11969 0.03300 0.24048 13 1PZ 0.21837 -0.04076 0.02528 -0.02800 0.04300 14 3 O 1S 0.12264 0.19857 0.15866 -0.01200 0.06448 15 1PX -0.02265 -0.02397 0.00919 -0.09411 -0.15485 16 1PY 0.09296 0.09938 0.17960 0.08110 0.07719 17 1PZ -0.02959 -0.21403 -0.00994 0.11659 -0.09838 18 4 C 1S -0.00311 -0.00700 -0.10560 -0.15523 0.04806 19 1PX 0.22748 -0.25632 0.09907 0.08456 -0.06341 20 1PY 0.10793 0.07938 -0.05437 0.33906 0.12039 21 1PZ 0.16838 0.21646 0.14353 -0.10934 -0.00449 22 5 C 1S -0.13295 0.04529 0.16888 0.09425 -0.01327 23 1PX 0.08600 0.00471 -0.16854 0.05698 0.31448 24 1PY 0.06040 -0.27540 0.15170 -0.07029 0.02948 25 1PZ 0.08821 -0.03585 0.02129 -0.17567 0.13297 26 6 C 1S -0.06084 -0.09493 -0.17941 -0.07949 -0.00304 27 1PX -0.00926 0.14689 -0.11169 0.22349 0.07304 28 1PY -0.08489 -0.04458 -0.11456 -0.00186 -0.20181 29 1PZ -0.04610 0.18055 -0.13670 -0.02719 -0.15696 30 7 C 1S -0.03930 0.09297 0.18189 0.02269 0.02711 31 1PX -0.03834 -0.17848 0.27258 0.02745 0.00053 32 1PY -0.25284 0.00773 0.00527 0.21212 0.06930 33 1PZ -0.14367 0.11604 0.12942 -0.21906 -0.02193 34 8 C 1S -0.00904 -0.06905 -0.12736 -0.07228 -0.03175 35 1PX -0.04084 -0.12185 0.06595 -0.08609 0.08239 36 1PY 0.10136 0.12339 0.12967 -0.28643 0.02058 37 1PZ -0.31061 -0.11054 -0.12420 -0.12267 0.32018 38 9 C 1S -0.07354 0.04207 0.12474 0.08085 -0.01295 39 1PX 0.09439 -0.13065 -0.02522 0.11190 -0.12362 40 1PY 0.35234 0.07609 -0.15403 -0.03446 -0.30895 41 1PZ -0.13273 -0.06240 -0.12431 0.30445 -0.00198 42 10 H 1S -0.17243 -0.06865 -0.11856 -0.20884 -0.01395 43 11 H 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.01294 42 10 H 1S 0.00000 0.85104 43 11 H 1S 0.00000 0.00000 0.82106 44 12 H 1S 0.00000 0.00000 0.00000 0.85036 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.83579 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12109 47 1PX 0.00000 1.03324 48 1PY 0.00000 0.00000 1.12317 49 1PZ 0.00000 0.00000 0.00000 1.03550 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84309 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83925 52 17 C 1S 0.00000 1.12049 53 1PX 0.00000 0.00000 1.10783 54 1PY 0.00000 0.00000 0.00000 1.04005 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08959 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83733 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85390 2 1PX 1.02942 3 1PY 0.77192 4 1PZ 0.80366 5 1D 0 0.06432 6 1D+1 0.05047 7 1D-1 0.06978 8 1D+2 0.08177 9 1D-2 0.09764 10 2 O 1S 1.88040 11 1PX 1.42249 12 1PY 1.62661 13 1PZ 1.64293 14 3 O 1S 1.88314 15 1PX 1.73717 16 1PY 1.40799 17 1PZ 1.62452 18 4 C 1S 1.10024 19 1PX 0.81761 20 1PY 0.97518 21 1PZ 0.95052 22 5 C 1S 1.10897 23 1PX 0.97836 24 1PY 0.97740 25 1PZ 0.98105 26 6 C 1S 1.08589 27 1PX 0.92678 28 1PY 0.95272 29 1PZ 0.94929 30 7 C 1S 1.13417 31 1PX 1.09041 32 1PY 1.05871 33 1PZ 1.13047 34 8 C 1S 1.10952 35 1PX 0.99175 36 1PY 0.94930 37 1PZ 1.04496 38 9 C 1S 1.12905 39 1PX 1.03426 40 1PY 1.07422 41 1PZ 1.01294 42 10 H 1S 0.85104 43 11 H 1S 0.82106 44 12 H 1S 0.85036 45 13 H 1S 0.83579 46 14 C 1S 1.12109 47 1PX 1.03324 48 1PY 1.12317 49 1PZ 1.03550 50 15 H 1S 0.84309 51 16 H 1S 0.83925 52 17 C 1S 1.12049 53 1PX 1.10783 54 1PY 1.04005 55 1PZ 1.08959 56 18 H 1S 0.83733 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822878 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572435 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652838 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843551 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.045784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.914675 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.413753 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.095526 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.250483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851041 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821064 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850359 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312996 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357968 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837327 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839195 Mulliken charges: 1 1 S 1.177122 2 O -0.572435 3 O -0.652838 4 C 0.156449 5 C -0.045784 6 C 0.085325 7 C -0.413753 8 C -0.095526 9 C -0.250483 10 H 0.148959 11 H 0.178936 12 H 0.149641 13 H 0.164211 14 C -0.312996 15 H 0.156911 16 H 0.160752 17 C -0.357968 18 H 0.162673 19 H 0.160805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177122 2 O -0.572435 3 O -0.652838 4 C 0.305408 5 C -0.045784 6 C 0.085325 7 C -0.234817 8 C 0.054115 9 C -0.086272 14 C 0.004667 17 C -0.034490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7528 Y= -1.5059 Z= 3.4687 Tot= 3.8557 N-N= 3.528819523714D+02 E-N=-6.338386290229D+02 KE=-3.453724181823D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173096 -0.999073 2 O -1.112492 -0.981193 3 O -1.038668 -0.956225 4 O -1.011924 -1.000547 5 O -0.983653 -0.946548 6 O -0.902935 -0.878584 7 O -0.865636 -0.847374 8 O -0.798891 -0.727838 9 O -0.781769 -0.749972 10 O -0.711253 -0.715708 11 O -0.645825 -0.621752 12 O -0.637422 -0.551203 13 O -0.612842 -0.594915 14 O -0.597571 -0.545191 15 O -0.556856 -0.514597 16 O -0.547884 -0.456042 17 O -0.527908 -0.491692 18 O -0.518987 -0.510544 19 O -0.504749 -0.471614 20 O -0.494083 -0.420183 21 O -0.472679 -0.400290 22 O -0.466960 -0.399056 23 O -0.452833 -0.421816 24 O -0.433212 -0.421774 25 O -0.409316 -0.345886 26 O -0.397335 -0.289714 27 O -0.387828 -0.366205 28 O -0.359943 -0.363845 29 O -0.321813 -0.279240 30 V -0.009066 -0.213059 31 V -0.001552 -0.249591 32 V 0.017744 -0.190457 33 V 0.034631 -0.195758 34 V 0.041525 -0.142070 35 V 0.063435 -0.236785 36 V 0.113916 -0.216595 37 V 0.116394 -0.147278 38 V 0.127108 -0.230147 39 V 0.135545 -0.201897 40 V 0.136104 -0.215308 41 V 0.148376 -0.241369 42 V 0.183347 -0.238102 43 V 0.188895 -0.256785 44 V 0.201563 -0.211824 45 V 0.202717 -0.185704 46 V 0.203930 -0.171118 47 V 0.204266 -0.195874 48 V 0.206965 -0.170993 49 V 0.209754 -0.162829 50 V 0.211859 -0.216297 51 V 0.213561 -0.224546 52 V 0.221275 -0.246524 53 V 0.223957 -0.241744 54 V 0.228129 -0.129269 55 V 0.232127 -0.121856 56 V 0.235228 -0.247609 57 V 0.267517 -0.036187 Total kinetic energy from orbitals=-3.453724181823D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000141564 -0.000098229 0.000002567 2 8 -0.000062274 0.000057074 0.000044155 3 8 -0.000088185 0.000261740 -0.000141808 4 6 -0.000047696 -0.000049664 -0.000031409 5 6 0.000092296 -0.000107991 -0.000089551 6 6 0.000096380 -0.000227828 0.000067752 7 6 -0.000001121 -0.000053319 -0.000030658 8 6 0.000047549 -0.000064031 -0.000012686 9 6 0.000049611 -0.000071985 -0.000033234 10 1 -0.000009574 -0.000010161 0.000000037 11 1 -0.000000405 -0.000004297 -0.000004272 12 1 0.000011708 -0.000013983 -0.000013014 13 1 0.000006435 -0.000018649 -0.000004717 14 6 -0.000053116 0.000031036 0.000108352 15 1 -0.000001832 0.000000206 0.000010633 16 1 -0.000023756 0.000040043 0.000009747 17 6 0.000100416 0.000251835 0.000104820 18 1 -0.000000512 0.000034516 0.000021268 19 1 0.000025639 0.000043689 -0.000007981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261740 RMS 0.000079666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333000 RMS 0.000099125 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12621 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28593 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33192 0.33869 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51695 0.58221 0.58707 Eigenvalues --- 0.93238 RFO step: Lambda=-1.64830840D-05 EMin= 8.59038680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00595336 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21631 0.00000 0.00000 -0.00033 -0.00033 3.21598 R2 2.75176 -0.00018 0.00000 -0.00020 -0.00020 2.75156 R3 3.55214 0.00027 0.00000 0.00133 0.00133 3.55347 R4 2.72937 0.00002 0.00000 -0.00013 -0.00013 2.72924 R5 2.88489 0.00004 0.00000 0.00014 0.00014 2.88503 R6 2.86167 -0.00012 0.00000 -0.00010 -0.00010 2.86157 R7 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R8 2.80493 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R9 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R10 2.85317 0.00005 0.00000 0.00011 0.00012 2.85329 R11 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R12 2.82039 -0.00009 0.00000 -0.00024 -0.00025 2.82014 R13 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 R14 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R15 2.04683 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R16 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R19 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R20 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 A1 1.94575 -0.00014 0.00000 -0.00078 -0.00078 1.94497 A2 1.69111 -0.00007 0.00000 -0.00001 -0.00002 1.69110 A3 1.86510 0.00033 0.00000 0.00236 0.00236 1.86746 A4 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03533 A5 1.89070 0.00027 0.00000 0.00148 0.00148 1.89218 A6 1.86499 -0.00012 0.00000 -0.00036 -0.00036 1.86463 A7 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A8 1.89743 -0.00014 0.00000 -0.00072 -0.00072 1.89672 A9 1.99575 0.00000 0.00000 -0.00008 -0.00008 1.99568 A10 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00230 A11 1.96050 0.00001 0.00000 0.00008 0.00008 1.96058 A12 2.13048 0.00001 0.00000 0.00003 0.00003 2.13050 A13 2.19220 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A14 1.96166 -0.00001 0.00000 -0.00006 -0.00007 1.96159 A15 2.18193 -0.00003 0.00000 -0.00003 -0.00003 2.18189 A16 2.13935 0.00004 0.00000 0.00024 0.00023 2.13958 A17 1.80790 0.00029 0.00000 0.00342 0.00342 1.81132 A18 1.83005 -0.00013 0.00000 -0.00086 -0.00086 1.82919 A19 1.92214 0.00001 0.00000 0.00031 0.00031 1.92245 A20 1.92816 -0.00016 0.00000 -0.00223 -0.00223 1.92593 A21 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97245 A22 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A23 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.18518 -0.00001 0.00000 0.00012 0.00012 2.18529 A26 2.00651 0.00002 0.00000 0.00012 0.00012 2.00663 A27 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A28 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A29 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A30 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A31 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A32 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A33 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A34 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 D1 -1.88264 -0.00028 0.00000 -0.00183 -0.00183 -1.88447 D2 0.05812 0.00001 0.00000 0.00056 0.00056 0.05868 D3 -1.08263 0.00014 0.00000 0.00161 0.00161 -1.08102 D4 0.93977 0.00003 0.00000 0.00020 0.00020 0.93997 D5 3.08643 0.00000 0.00000 -0.00045 -0.00045 3.08598 D6 0.92394 0.00005 0.00000 0.00141 0.00141 0.92535 D7 2.94634 -0.00006 0.00000 0.00000 0.00000 2.94634 D8 -1.19019 -0.00010 0.00000 -0.00065 -0.00065 -1.19084 D9 1.00250 -0.00014 0.00000 -0.00096 -0.00096 1.00154 D10 -1.03905 -0.00005 0.00000 -0.00068 -0.00068 -1.03973 D11 3.12561 -0.00002 0.00000 -0.00042 -0.00042 3.12520 D12 -1.12871 0.00010 0.00000 -0.00267 -0.00267 -1.13138 D13 2.00856 0.00015 0.00000 0.00295 0.00295 2.01152 D14 0.89184 0.00004 0.00000 -0.00268 -0.00268 0.88916 D15 -2.25407 0.00008 0.00000 0.00294 0.00294 -2.25113 D16 -3.12863 -0.00004 0.00000 -0.00338 -0.00338 -3.13201 D17 0.00864 0.00000 0.00000 0.00224 0.00224 0.01088 D18 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D19 -2.00744 0.00009 0.00000 0.00043 0.00043 -2.00701 D20 -0.92738 -0.00011 0.00000 -0.00132 -0.00132 -0.92869 D21 2.23866 -0.00010 0.00000 -0.00075 -0.00075 2.23791 D22 3.09672 -0.00001 0.00000 -0.00058 -0.00058 3.09615 D23 -0.02043 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D24 -0.02196 0.00007 0.00000 0.00549 0.00549 -0.01646 D25 3.09636 0.00011 0.00000 0.01289 0.01289 3.10924 D26 3.12414 0.00003 0.00000 -0.00037 -0.00037 3.12378 D27 -0.04073 0.00007 0.00000 0.00703 0.00703 -0.03370 D28 -0.00799 -0.00002 0.00000 -0.00302 -0.00302 -0.01101 D29 -3.13698 -0.00003 0.00000 -0.00355 -0.00355 -3.14053 D30 3.12868 0.00003 0.00000 0.00337 0.00337 3.13206 D31 -0.00030 0.00001 0.00000 0.00284 0.00284 0.00254 D32 1.09562 -0.00020 0.00000 -0.00547 -0.00547 1.09015 D33 -0.85608 -0.00014 0.00000 -0.00527 -0.00527 -0.86135 D34 -3.10772 -0.00002 0.00000 -0.00300 -0.00300 -3.11072 D35 -2.02335 -0.00024 0.00000 -0.01265 -0.01265 -2.03600 D36 2.30814 -0.00017 0.00000 -0.01246 -0.01245 2.29569 D37 0.05649 -0.00006 0.00000 -0.01018 -0.01018 0.04631 D38 -0.00393 0.00001 0.00000 -0.00321 -0.00321 -0.00714 D39 -3.12595 -0.00004 0.00000 -0.00489 -0.00489 -3.13083 D40 3.11212 0.00004 0.00000 0.00490 0.00490 3.11702 D41 -0.00990 0.00000 0.00000 0.00323 0.00323 -0.00667 D42 -1.05614 -0.00008 0.00000 -0.00110 -0.00111 -1.05725 D43 2.09008 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D44 0.88124 0.00012 0.00000 0.00144 0.00144 0.88268 D45 -2.25571 0.00012 0.00000 0.00238 0.00238 -2.25333 D46 3.12404 -0.00003 0.00000 -0.00076 -0.00076 3.12328 D47 -0.01291 -0.00002 0.00000 0.00018 0.00018 -0.01273 D48 0.03335 0.00002 0.00000 0.00136 0.00136 0.03471 D49 -3.13465 0.00001 0.00000 0.00075 0.00075 -3.13390 D50 -3.11322 0.00001 0.00000 0.00035 0.00035 -3.11287 D51 0.00196 0.00000 0.00000 -0.00026 -0.00026 0.00170 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.018165 0.001800 NO RMS Displacement 0.005953 0.001200 NO Predicted change in Energy=-8.250865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.754152 0.767246 -0.061628 2 8 0 -0.780880 1.748508 -1.054637 3 8 0 -1.871660 -0.581504 -0.597523 4 6 0 0.527427 2.087992 -0.545764 5 6 0 1.283694 0.793423 -0.257784 6 6 0 0.652448 0.000807 0.826771 7 6 0 -0.570680 0.678048 1.396930 8 6 0 -0.268122 2.100931 1.730077 9 6 0 0.312645 2.824694 0.759674 10 1 0 0.965446 2.702021 -1.357943 11 1 0 -1.030756 0.111731 2.226067 12 1 0 -0.521336 2.468705 2.716865 13 1 0 0.604989 3.861405 0.830316 14 6 0 2.384574 0.452581 -0.928245 15 1 0 2.811925 1.052102 -1.719780 16 1 0 2.936427 -0.459419 -0.742577 17 6 0 1.083113 -1.187502 1.257502 18 1 0 1.943503 -1.694278 0.844221 19 1 0 0.600027 -1.749571 2.042972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701822 0.000000 3 O 1.456062 2.612988 0.000000 4 C 2.680365 1.444254 3.589499 0.000000 5 C 3.044284 2.410317 3.458627 1.526690 0.000000 6 C 2.677388 2.940848 2.956150 2.501165 1.484240 7 C 1.880413 2.683329 2.693857 2.639667 2.487989 8 C 2.682762 2.853377 3.896731 2.410916 2.840651 9 C 3.029733 2.376069 4.267945 1.514276 2.470672 10 H 3.580503 2.012670 4.405558 1.108390 2.225844 11 H 2.487278 3.674847 3.026608 3.743874 3.462787 12 H 3.483507 3.848412 4.702373 3.448129 3.861766 13 H 3.991858 3.152463 5.283176 2.246020 3.325224 14 C 4.240175 3.422792 4.392520 2.503968 1.333278 15 H 4.866176 3.719630 5.085675 2.769533 2.130690 16 H 4.895909 4.334824 4.811823 3.511598 2.129827 17 C 3.689338 4.176196 3.541050 3.780135 2.502077 18 H 4.533466 4.783378 4.227571 4.271171 2.799718 19 H 4.038052 4.872232 3.800767 4.629656 3.496812 6 7 8 9 10 6 C 0.000000 7 C 1.509894 0.000000 8 C 2.464535 1.492355 0.000000 9 C 2.845049 2.407166 1.342686 0.000000 10 H 3.488195 3.747730 3.379182 2.219347 0.000000 11 H 2.191692 1.104470 2.187358 3.363808 4.851758 12 H 3.322761 2.225109 1.083109 2.157046 4.343848 13 H 3.860892 3.440496 2.161287 1.079456 2.502514 14 C 2.506879 3.767068 4.101284 3.573357 2.694169 15 H 3.500498 4.614739 4.742177 3.941595 2.502527 16 H 2.809131 4.262760 4.789420 4.463898 3.775996 17 C 1.335320 2.496948 3.586496 4.115723 4.688581 18 H 2.130831 3.500648 4.481031 4.804993 5.013340 19 H 2.132068 2.771508 3.959539 4.759552 5.613949 11 12 13 14 15 11 H 0.000000 12 H 2.460837 0.000000 13 H 4.322481 2.601401 0.000000 14 C 4.661582 5.078966 4.228421 0.000000 15 H 5.587505 5.727234 4.389275 1.081010 0.000000 16 H 4.987745 5.700681 5.155494 1.082016 1.804197 17 C 2.663563 4.251099 5.089456 3.026742 4.107168 18 H 3.743980 5.187741 5.714668 2.818721 3.856276 19 H 2.481415 4.416495 5.740524 4.106362 5.186537 16 17 18 19 16 H 0.000000 17 C 2.822267 0.000000 18 H 2.242477 1.080692 0.000000 19 H 3.857789 1.079933 1.801385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632390 0.239197 -0.299439 2 8 0 0.773763 -0.979083 -1.120873 3 8 0 1.579363 1.504490 -1.018005 4 6 0 -0.477774 -1.396886 -0.533535 5 6 0 -1.381961 -0.173571 -0.404190 6 6 0 -0.838894 0.831492 0.543382 7 6 0 0.463819 0.389908 1.166058 8 6 0 0.339806 -0.998421 1.699245 9 6 0 -0.160180 -1.913915 0.853853 10 1 0 -0.847538 -2.165555 -1.241312 11 1 0 0.861454 1.116643 1.896534 12 1 0 0.647143 -1.192571 2.719527 13 1 0 -0.323896 -2.957933 1.073966 14 6 0 -2.523730 -0.062212 -1.083596 15 1 0 -2.884424 -0.812480 -1.773219 16 1 0 -3.179848 0.794934 -1.008976 17 6 0 -1.405368 2.008774 0.819414 18 1 0 -2.325564 2.347569 0.365152 19 1 0 -0.984886 2.727975 1.506582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590234 1.1216274 0.9667292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8244668367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002458 0.002376 -0.001608 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323537308295E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007071 -0.000152726 0.000225161 2 8 0.000070016 0.000001557 0.000019432 3 8 0.000044532 0.000234330 -0.000009442 4 6 -0.000059104 -0.000079058 -0.000112730 5 6 0.000009372 0.000113503 0.000071803 6 6 -0.000049454 -0.000000849 0.000071387 7 6 -0.000138727 -0.000208650 -0.000237516 8 6 0.000093498 0.000113233 0.000000058 9 6 -0.000032274 0.000035800 0.000044732 10 1 0.000005080 -0.000009371 -0.000018925 11 1 -0.000052707 -0.000039414 -0.000081999 12 1 0.000000943 0.000010341 -0.000007959 13 1 0.000008826 -0.000000340 0.000005484 14 6 0.000034274 -0.000004233 -0.000019644 15 1 -0.000010126 -0.000010184 -0.000025536 16 1 -0.000017903 -0.000020332 -0.000028031 17 6 0.000117748 0.000047908 0.000149235 18 1 -0.000016842 -0.000017813 -0.000016805 19 1 -0.000014224 -0.000013701 -0.000028706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237516 RMS 0.000082274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217178 RMS 0.000048907 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.02D-05 DEPred=-8.25D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.0454D-01 9.2168D-02 Trust test= 1.24D+00 RLast= 3.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00627 0.01204 0.01259 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03057 0.04954 0.05273 0.05363 0.07039 Eigenvalues --- 0.07717 0.08236 0.10419 0.11294 0.12094 Eigenvalues --- 0.13439 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.18324 0.20706 0.22695 Eigenvalues --- 0.24997 0.25030 0.28305 0.28580 0.29782 Eigenvalues --- 0.31334 0.32103 0.32773 0.33196 0.34136 Eigenvalues --- 0.35618 0.35753 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37465 0.51661 0.58400 0.59026 Eigenvalues --- 0.93065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.42614066D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32310 -0.32310 Iteration 1 RMS(Cart)= 0.00487977 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21598 0.00002 -0.00011 -0.00008 -0.00019 3.21579 R2 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R3 3.55347 -0.00017 0.00043 -0.00113 -0.00070 3.55276 R4 2.72924 -0.00007 -0.00004 -0.00039 -0.00043 2.72882 R5 2.88503 -0.00002 0.00005 -0.00002 0.00003 2.88505 R6 2.86157 0.00003 -0.00003 0.00029 0.00025 2.86182 R7 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R8 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R9 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R10 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R11 2.52339 0.00005 -0.00012 0.00014 0.00002 2.52341 R12 2.82014 0.00015 -0.00008 0.00062 0.00054 2.82068 R13 2.08715 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R14 2.53731 -0.00003 0.00003 0.00003 0.00006 2.53737 R15 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R16 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R17 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R20 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 A1 1.94497 -0.00010 -0.00025 -0.00112 -0.00137 1.94359 A2 1.69110 0.00002 0.00000 0.00022 0.00022 1.69131 A3 1.86746 0.00006 0.00076 0.00035 0.00111 1.86857 A4 2.03533 0.00002 -0.00003 -0.00004 -0.00007 2.03526 A5 1.89218 0.00006 0.00048 0.00006 0.00054 1.89272 A6 1.86463 -0.00005 -0.00012 -0.00034 -0.00046 1.86417 A7 1.80290 0.00001 -0.00005 -0.00011 -0.00017 1.80273 A8 1.89672 -0.00002 -0.00023 0.00008 -0.00015 1.89656 A9 1.99568 -0.00001 -0.00002 -0.00004 -0.00007 1.99561 A10 2.00230 0.00002 0.00000 0.00031 0.00031 2.00261 A11 1.96058 0.00002 0.00002 0.00020 0.00021 1.96079 A12 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A13 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A14 1.96159 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A15 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A16 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A17 1.81132 0.00012 0.00110 0.00153 0.00264 1.81396 A18 1.82919 -0.00006 -0.00028 -0.00017 -0.00044 1.82874 A19 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A20 1.92593 -0.00006 -0.00072 -0.00110 -0.00182 1.92411 A21 1.97245 -0.00002 -0.00002 0.00000 -0.00002 1.97243 A22 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98924 A23 2.02673 0.00002 -0.00006 -0.00002 -0.00008 2.02665 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A26 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A27 2.07744 0.00001 -0.00004 0.00006 0.00003 2.07746 A28 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A29 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A30 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A31 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A32 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A33 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A34 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 D1 -1.88447 -0.00007 -0.00059 0.00069 0.00010 -1.88437 D2 0.05868 -0.00003 0.00018 0.00087 0.00105 0.05973 D3 -1.08102 0.00006 0.00052 0.00025 0.00077 -1.08025 D4 0.93997 0.00002 0.00007 -0.00041 -0.00034 0.93963 D5 3.08598 0.00003 -0.00015 -0.00016 -0.00030 3.08568 D6 0.92535 -0.00002 0.00046 -0.00078 -0.00032 0.92503 D7 2.94634 -0.00007 0.00000 -0.00143 -0.00143 2.94491 D8 -1.19084 -0.00005 -0.00021 -0.00118 -0.00139 -1.19223 D9 1.00154 -0.00004 -0.00031 -0.00089 -0.00120 1.00034 D10 -1.03973 -0.00002 -0.00022 -0.00083 -0.00105 -1.04078 D11 3.12520 -0.00002 -0.00014 -0.00097 -0.00111 3.12409 D12 -1.13138 0.00006 -0.00086 -0.00183 -0.00269 -1.13406 D13 2.01152 0.00003 0.00095 -0.00417 -0.00322 2.00830 D14 0.88916 0.00002 -0.00087 -0.00216 -0.00302 0.88614 D15 -2.25113 -0.00001 0.00095 -0.00451 -0.00356 -2.25469 D16 -3.13201 0.00002 -0.00109 -0.00170 -0.00279 -3.13480 D17 0.01088 -0.00002 0.00072 -0.00405 -0.00332 0.00756 D18 1.10957 0.00001 -0.00004 -0.00030 -0.00034 1.10923 D19 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D20 -0.92869 -0.00003 -0.00043 -0.00023 -0.00065 -0.92935 D21 2.23791 -0.00002 -0.00024 0.00001 -0.00023 2.23768 D22 3.09615 -0.00001 -0.00019 -0.00049 -0.00068 3.09547 D23 -0.02044 0.00000 0.00000 -0.00025 -0.00025 -0.02069 D24 -0.01646 0.00005 0.00177 0.00376 0.00554 -0.01093 D25 3.10924 0.00003 0.00416 0.00458 0.00874 3.11799 D26 3.12378 0.00008 -0.00012 0.00621 0.00609 3.12987 D27 -0.03370 0.00006 0.00227 0.00703 0.00930 -0.02440 D28 -0.01101 0.00000 -0.00098 0.00027 -0.00071 -0.01172 D29 -3.14053 0.00005 -0.00115 0.00284 0.00169 -3.13884 D30 3.13206 -0.00004 0.00109 -0.00240 -0.00131 3.13074 D31 0.00254 0.00001 0.00092 0.00017 0.00108 0.00363 D32 1.09015 -0.00009 -0.00177 -0.00306 -0.00483 1.08532 D33 -0.86135 -0.00005 -0.00170 -0.00318 -0.00488 -0.86623 D34 -3.11072 -0.00007 -0.00097 -0.00324 -0.00421 -3.11493 D35 -2.03600 -0.00007 -0.00409 -0.00386 -0.00795 -2.04395 D36 2.29569 -0.00003 -0.00402 -0.00398 -0.00800 2.28769 D37 0.04631 -0.00005 -0.00329 -0.00404 -0.00733 0.03898 D38 -0.00714 -0.00001 -0.00104 -0.00164 -0.00268 -0.00982 D39 -3.13083 0.00004 -0.00158 0.00092 -0.00066 -3.13150 D40 3.11702 -0.00004 0.00158 -0.00074 0.00084 3.11786 D41 -0.00667 0.00002 0.00104 0.00181 0.00286 -0.00382 D42 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D43 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D44 0.88268 0.00005 0.00046 0.00079 0.00125 0.88393 D45 -2.25333 0.00004 0.00077 0.00093 0.00170 -2.25164 D46 3.12328 0.00002 -0.00025 0.00044 0.00019 3.12347 D47 -0.01273 0.00001 0.00006 0.00058 0.00064 -0.01209 D48 0.03471 0.00000 0.00044 0.00066 0.00110 0.03582 D49 -3.13390 -0.00001 0.00024 0.00040 0.00064 -3.13326 D50 -3.11287 0.00001 0.00011 0.00051 0.00062 -3.11225 D51 0.00170 0.00001 -0.00008 0.00025 0.00016 0.00187 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015784 0.001800 NO RMS Displacement 0.004880 0.001200 NO Predicted change in Energy=-2.619277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.754680 0.769457 -0.064364 2 8 0 -0.780280 1.752178 -1.054645 3 8 0 -1.872518 -0.577039 -0.605317 4 6 0 0.528209 2.088597 -0.544844 5 6 0 1.282883 0.792722 -0.258485 6 6 0 0.652594 0.000732 0.827248 7 6 0 -0.572650 0.676257 1.394634 8 6 0 -0.269344 2.098658 1.730420 9 6 0 0.313502 2.823308 0.761883 10 1 0 0.967342 2.703311 -1.355929 11 1 0 -1.034635 0.108583 2.221724 12 1 0 -0.523297 2.465180 2.717467 13 1 0 0.607148 3.859507 0.834602 14 6 0 2.381567 0.450023 -0.931654 15 1 0 2.807613 1.048494 -1.724706 16 1 0 2.931498 -0.463600 -0.748329 17 6 0 1.087784 -1.183976 1.263344 18 1 0 1.950279 -1.689200 0.852574 19 1 0 0.605619 -1.745273 2.049892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701721 0.000000 3 O 1.455874 2.611538 0.000000 4 C 2.680032 1.444028 3.587863 0.000000 5 C 3.043849 2.410615 3.457325 1.526704 0.000000 6 C 2.679716 2.943163 2.960110 2.501457 1.484362 7 C 1.880041 2.683223 2.694478 2.639729 2.487845 8 C 2.682209 2.852663 3.896818 2.411020 2.840884 9 C 3.029582 2.375595 4.267350 1.514409 2.470654 10 H 3.580131 2.012363 4.403284 1.108409 2.225825 11 H 2.486246 3.674330 3.027257 3.743907 3.462712 12 H 3.482867 3.847498 4.702806 3.448210 3.862084 13 H 3.991839 3.151990 5.282523 2.246158 3.325150 14 C 4.238252 3.421697 4.388462 2.503894 1.333306 15 H 4.863037 3.717140 5.079274 2.769400 2.130733 16 H 4.893721 4.333681 4.807483 3.511540 2.129841 17 C 3.695716 4.181356 3.552979 3.780529 2.502272 18 H 4.540099 4.789209 4.239826 4.271628 2.799966 19 H 4.045363 4.877605 3.815242 4.630033 3.496957 6 7 8 9 10 6 C 0.000000 7 C 1.509796 0.000000 8 C 2.463125 1.492639 0.000000 9 C 2.843623 2.407378 1.342718 0.000000 10 H 3.488446 3.747815 3.379430 2.219692 0.000000 11 H 2.191561 1.104428 2.188024 3.364275 4.851817 12 H 3.321016 2.225437 1.083094 2.157035 4.344107 13 H 3.859049 3.440732 2.161322 1.079455 2.502990 14 C 2.506980 3.766988 4.102678 3.574555 2.693946 15 H 3.500626 4.614653 4.744302 3.943816 2.502202 16 H 2.809173 4.262701 4.791112 4.465245 3.775766 17 C 1.335329 2.496947 3.582687 4.112093 4.688933 18 H 2.130845 3.500627 4.477188 4.801042 5.013761 19 H 2.132041 2.771550 3.955178 4.755653 5.614299 11 12 13 14 15 11 H 0.000000 12 H 2.461864 0.000000 13 H 4.323076 2.601391 0.000000 14 C 4.661632 5.080864 4.229988 0.000000 15 H 5.587541 5.730171 4.392482 1.081024 0.000000 16 H 4.987868 5.703078 5.157279 1.082007 1.804186 17 C 2.663431 4.245750 5.084442 3.026854 4.107332 18 H 3.743836 5.182208 5.708982 2.818822 3.856470 19 H 2.481278 4.409991 5.735022 4.106450 5.186666 16 17 18 19 16 H 0.000000 17 C 2.822242 0.000000 18 H 2.242270 1.080686 0.000000 19 H 3.857776 1.079905 1.801340 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.632436 0.245551 -0.297310 2 8 0 0.781351 -0.979756 -1.115927 3 8 0 1.575234 1.506451 -1.022864 4 6 0 -0.470052 -1.399959 -0.530576 5 6 0 -1.379519 -0.179904 -0.407448 6 6 0 -0.844976 0.829006 0.541075 7 6 0 0.460277 0.396819 1.164783 8 6 0 0.341345 -0.990482 1.702578 9 6 0 -0.153639 -1.910858 0.859495 10 1 0 -0.835008 -2.172393 -1.236780 11 1 0 0.853960 1.128127 1.892770 12 1 0 0.647654 -1.179949 2.724033 13 1 0 -0.313822 -2.954705 1.082985 14 6 0 -2.518187 -0.073925 -1.092947 15 1 0 -2.872056 -0.826244 -1.783893 16 1 0 -3.177262 0.781419 -1.024054 17 6 0 -1.422265 2.000446 0.819587 18 1 0 -2.344917 2.332246 0.365159 19 1 0 -1.008099 2.722265 1.507800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589818 1.1201589 0.9672976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8107578113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001179 0.001059 -0.002374 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570919995E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009262 -0.000076476 0.000222520 2 8 0.000059634 -0.000002161 -0.000073332 3 8 0.000044339 0.000040284 -0.000003117 4 6 0.000019644 -0.000008503 0.000000087 5 6 -0.000006748 0.000046656 0.000049769 6 6 0.000042944 0.000010486 0.000022324 7 6 -0.000128290 -0.000044043 -0.000182619 8 6 0.000075408 0.000088603 0.000002459 9 6 -0.000071083 0.000021498 0.000039317 10 1 0.000025433 0.000007700 0.000012425 11 1 -0.000034821 -0.000012779 -0.000020560 12 1 0.000001335 -0.000007809 -0.000007274 13 1 0.000006004 -0.000005405 0.000004517 14 6 -0.000089069 -0.000075519 -0.000103120 15 1 0.000019527 0.000019995 0.000018280 16 1 0.000018774 0.000000680 0.000014706 17 6 -0.000014673 -0.000014394 -0.000022013 18 1 0.000015355 0.000009839 0.000020134 19 1 0.000007025 0.000001348 0.000005499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222520 RMS 0.000055959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183487 RMS 0.000026815 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.36D-06 DEPred=-2.62D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.3044D-02 Trust test= 1.28D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00376 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02079 0.02942 0.02958 0.02972 Eigenvalues --- 0.03273 0.04951 0.05275 0.05328 0.07004 Eigenvalues --- 0.07808 0.08421 0.10466 0.11245 0.12626 Eigenvalues --- 0.13528 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18474 0.20728 0.23267 Eigenvalues --- 0.24998 0.25031 0.28357 0.28663 0.29800 Eigenvalues --- 0.31385 0.32229 0.32773 0.33206 0.34097 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35999 Eigenvalues --- 0.36059 0.37426 0.51627 0.58403 0.59025 Eigenvalues --- 0.92971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.55067304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39645 -0.39723 0.00078 Iteration 1 RMS(Cart)= 0.00395233 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21579 0.00007 -0.00008 0.00028 0.00021 3.21600 R2 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R3 3.55276 -0.00018 -0.00028 -0.00071 -0.00099 3.55177 R4 2.72882 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R5 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R6 2.86182 0.00003 0.00010 0.00012 0.00022 2.86204 R7 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R8 2.80504 -0.00002 0.00009 -0.00011 -0.00001 2.80502 R9 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R10 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R11 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52336 R12 2.82068 0.00008 0.00021 0.00012 0.00033 2.82101 R13 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R14 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R15 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R16 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R20 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 A1 1.94359 -0.00003 -0.00054 -0.00053 -0.00107 1.94252 A2 1.69131 0.00001 0.00009 0.00012 0.00021 1.69152 A3 1.86857 -0.00003 0.00044 -0.00005 0.00039 1.86895 A4 2.03526 -0.00002 -0.00003 -0.00026 -0.00028 2.03498 A5 1.89272 -0.00004 0.00021 -0.00055 -0.00034 1.89238 A6 1.86417 0.00001 -0.00018 -0.00007 -0.00025 1.86392 A7 1.80273 0.00002 -0.00007 0.00027 0.00021 1.80294 A8 1.89656 0.00002 -0.00006 0.00052 0.00045 1.89702 A9 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A10 2.00261 0.00000 0.00012 -0.00014 -0.00002 2.00258 A11 1.96079 0.00001 0.00009 0.00010 0.00019 1.96098 A12 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A13 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A14 1.96140 -0.00001 -0.00008 -0.00011 -0.00020 1.96120 A15 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A16 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A17 1.81396 0.00001 0.00104 0.00042 0.00146 1.81542 A18 1.82874 0.00002 -0.00017 0.00029 0.00011 1.82886 A19 1.92160 -0.00003 -0.00034 -0.00029 -0.00062 1.92098 A20 1.92411 -0.00001 -0.00072 -0.00043 -0.00116 1.92296 A21 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A22 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A23 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18533 A26 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A27 2.07746 0.00001 0.00001 0.00000 0.00001 2.07747 A28 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A31 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A33 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A34 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 D1 -1.88437 0.00001 0.00004 0.00086 0.00091 -1.88346 D2 0.05973 -0.00002 0.00041 0.00071 0.00113 0.06086 D3 -1.08025 0.00000 0.00030 -0.00025 0.00006 -1.08019 D4 0.93963 0.00000 -0.00013 -0.00045 -0.00058 0.93905 D5 3.08568 0.00001 -0.00012 -0.00042 -0.00054 3.08514 D6 0.92503 -0.00003 -0.00013 -0.00079 -0.00092 0.92411 D7 2.94491 -0.00003 -0.00057 -0.00098 -0.00155 2.94336 D8 -1.19223 -0.00002 -0.00055 -0.00096 -0.00151 -1.19374 D9 1.00034 0.00002 -0.00048 -0.00027 -0.00075 0.99959 D10 -1.04078 0.00000 -0.00042 -0.00056 -0.00097 -1.04176 D11 3.12409 0.00000 -0.00044 -0.00049 -0.00094 3.12315 D12 -1.13406 -0.00002 -0.00106 -0.00192 -0.00298 -1.13705 D13 2.00830 -0.00003 -0.00128 -0.00303 -0.00431 2.00399 D14 0.88614 -0.00002 -0.00120 -0.00203 -0.00322 0.88291 D15 -2.25469 -0.00003 -0.00141 -0.00313 -0.00455 -2.25923 D16 -3.13480 -0.00001 -0.00110 -0.00185 -0.00295 -3.13776 D17 0.00756 -0.00002 -0.00132 -0.00296 -0.00428 0.00328 D18 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D19 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D20 -0.92935 0.00002 -0.00026 0.00043 0.00017 -0.92917 D21 2.23768 0.00001 -0.00009 0.00018 0.00009 2.23777 D22 3.09547 0.00001 -0.00027 0.00022 -0.00005 3.09542 D23 -0.02069 0.00000 -0.00010 -0.00003 -0.00013 -0.02082 D24 -0.01093 0.00003 0.00219 0.00274 0.00493 -0.00599 D25 3.11799 0.00002 0.00346 0.00282 0.00628 3.12426 D26 3.12987 0.00004 0.00241 0.00390 0.00631 3.13618 D27 -0.02440 0.00003 0.00368 0.00397 0.00765 -0.01675 D28 -0.01172 0.00003 -0.00028 0.00207 0.00179 -0.00993 D29 -3.13884 -0.00001 0.00067 -0.00044 0.00024 -3.13860 D30 3.13074 0.00002 -0.00052 0.00081 0.00029 3.13103 D31 0.00363 -0.00002 0.00043 -0.00170 -0.00127 0.00236 D32 1.08532 0.00001 -0.00191 -0.00172 -0.00363 1.08169 D33 -0.86623 -0.00001 -0.00193 -0.00208 -0.00401 -0.87023 D34 -3.11493 -0.00002 -0.00167 -0.00177 -0.00344 -3.11837 D35 -2.04395 0.00002 -0.00314 -0.00179 -0.00494 -2.04889 D36 2.28769 0.00000 -0.00316 -0.00215 -0.00531 2.28238 D37 0.03898 -0.00001 -0.00290 -0.00185 -0.00474 0.03424 D38 -0.00982 0.00003 -0.00106 0.00128 0.00022 -0.00960 D39 -3.13150 0.00000 -0.00026 -0.00067 -0.00093 -3.13242 D40 3.11786 0.00002 0.00033 0.00136 0.00169 3.11955 D41 -0.00382 -0.00001 0.00113 -0.00058 0.00055 -0.00327 D42 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D43 2.08959 -0.00001 -0.00013 0.00019 0.00006 2.08965 D44 0.88393 0.00001 0.00049 0.00046 0.00095 0.88488 D45 -2.25164 0.00000 0.00067 0.00063 0.00130 -2.25033 D46 3.12347 0.00001 0.00008 0.00018 0.00025 3.12373 D47 -0.01209 0.00000 0.00025 0.00035 0.00061 -0.01148 D48 0.03582 -0.00002 0.00044 0.00012 0.00056 0.03637 D49 -3.13326 0.00000 0.00025 0.00039 0.00064 -3.13261 D50 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D51 0.00187 0.00000 0.00007 0.00020 0.00027 0.00213 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012439 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-9.715681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.754326 0.770505 -0.066751 2 8 0 -0.779187 1.754920 -1.054811 3 8 0 -1.870727 -0.574656 -0.611073 4 6 0 0.529160 2.089444 -0.543696 5 6 0 1.282159 0.792234 -0.258982 6 6 0 0.652772 0.000951 0.827779 7 6 0 -0.574157 0.675244 1.392945 8 6 0 -0.270599 2.097269 1.730869 9 6 0 0.313822 2.822654 0.763905 10 1 0 0.969601 2.704887 -1.353537 11 1 0 -1.037729 0.106626 2.218500 12 1 0 -0.525351 2.462658 2.718101 13 1 0 0.608393 3.858458 0.838332 14 6 0 2.378121 0.447153 -0.935352 15 1 0 2.803783 1.045265 -1.728897 16 1 0 2.926770 -0.467539 -0.753463 17 6 0 1.090855 -1.181380 1.267348 18 1 0 1.955523 -1.684961 0.859156 19 1 0 0.609750 -1.741811 2.055138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701832 0.000000 3 O 1.455780 2.610611 0.000000 4 C 2.679810 1.443924 3.586283 0.000000 5 C 3.042641 2.410239 3.454424 1.526703 0.000000 6 C 2.680768 2.944666 2.961362 2.501605 1.484354 7 C 1.879517 2.683141 2.694333 2.639668 2.487661 8 C 2.682011 2.852346 3.896702 2.411084 2.841423 9 C 3.029610 2.375385 4.266678 1.514526 2.471150 10 H 3.580143 2.012445 4.401604 1.108422 2.225754 11 H 2.485281 3.674001 3.027295 3.743853 3.462637 12 H 3.482694 3.847101 4.703054 3.448275 3.862697 13 H 3.992125 3.151863 5.281980 2.246261 3.325626 14 C 4.235109 3.419521 4.382005 2.503831 1.333301 15 H 4.859484 3.714254 5.071955 2.769282 2.130731 16 H 4.890499 4.331772 4.800805 3.511509 2.129856 17 C 3.699288 4.184655 3.559150 3.780697 2.502286 18 H 4.544183 4.793193 4.246710 4.271842 2.800027 19 H 4.050062 4.881399 3.824094 4.630221 3.496952 6 7 8 9 10 6 C 0.000000 7 C 1.509781 0.000000 8 C 2.462263 1.492814 0.000000 9 C 2.842706 2.407398 1.342666 0.000000 10 H 3.488522 3.747773 3.379476 2.219792 0.000000 11 H 2.191589 1.104430 2.188362 3.364423 4.851781 12 H 3.319833 2.225594 1.083067 2.157009 4.344167 13 H 3.857777 3.440765 2.161258 1.079444 2.503096 14 C 2.506902 3.766821 4.104551 3.576565 2.693728 15 H 3.500577 4.614466 4.746422 3.946275 2.501892 16 H 2.809070 4.262571 4.793048 4.467133 3.775564 17 C 1.335307 2.497018 3.580217 4.109687 4.689009 18 H 2.130832 3.500683 4.474457 4.798214 5.013862 19 H 2.132014 2.771695 3.952050 4.752810 5.614417 11 12 13 14 15 11 H 0.000000 12 H 2.462320 0.000000 13 H 4.323288 2.601377 0.000000 14 C 4.661628 5.083319 4.232599 0.000000 15 H 5.587504 5.733056 4.395959 1.081037 0.000000 16 H 4.987933 5.705694 5.159741 1.082016 1.804210 17 C 2.663554 4.242148 5.081022 3.026725 4.107257 18 H 3.743949 5.178142 5.704795 2.818645 3.856384 19 H 2.481450 4.405171 5.730936 4.106304 5.186570 16 17 18 19 16 H 0.000000 17 C 2.822026 0.000000 18 H 2.241869 1.080678 0.000000 19 H 3.857537 1.079889 1.801308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631584 0.251918 -0.296738 2 8 0 0.786612 -0.978916 -1.113624 3 8 0 1.568420 1.510336 -1.025909 4 6 0 -0.463774 -1.402476 -0.528775 5 6 0 -1.377398 -0.185185 -0.409134 6 6 0 -0.849460 0.825767 0.540899 7 6 0 0.458380 0.400767 1.164091 8 6 0 0.344674 -0.986235 1.704268 9 6 0 -0.146497 -1.909808 0.862534 10 1 0 -0.825503 -2.177484 -1.233838 11 1 0 0.849238 1.134991 1.890666 12 1 0 0.651106 -1.172745 2.726201 13 1 0 -0.303247 -2.953779 1.087821 14 6 0 -2.513243 -0.082317 -1.099762 15 1 0 -2.862471 -0.836117 -1.791474 16 1 0 -3.175121 0.771091 -1.033644 17 6 0 -1.434915 1.992482 0.822081 18 1 0 -2.360361 2.318456 0.369140 19 1 0 -1.025847 2.715575 1.511979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584453 1.1196890 0.9681665 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8158296502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000408 0.000463 -0.002129 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323583037134E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002622 -0.000000787 0.000129314 2 8 0.000018530 0.000017581 -0.000097449 3 8 0.000012166 -0.000079309 -0.000013906 4 6 0.000036692 0.000027870 0.000053205 5 6 -0.000015891 0.000027794 0.000015075 6 6 0.000026925 -0.000010388 -0.000022076 7 6 -0.000091430 0.000026855 -0.000076888 8 6 0.000032181 0.000027618 0.000037908 9 6 -0.000020268 0.000013146 -0.000027853 10 1 0.000017437 0.000011531 0.000024351 11 1 -0.000009452 -0.000004130 0.000018651 12 1 -0.000003353 -0.000010342 -0.000000019 13 1 -0.000001830 0.000002464 -0.000005606 14 6 0.000006920 -0.000012842 -0.000021308 15 1 -0.000003584 -0.000000473 -0.000007660 16 1 -0.000006618 -0.000018320 -0.000014082 17 6 0.000008797 -0.000002643 0.000017717 18 1 -0.000000333 -0.000003845 -0.000001073 19 1 -0.000009509 -0.000011780 -0.000008301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129314 RMS 0.000033586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085153 RMS 0.000021536 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.21D-06 DEPred=-9.72D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9609D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.01206 0.01291 0.01378 0.01767 Eigenvalues --- 0.01915 0.02062 0.02937 0.02958 0.02967 Eigenvalues --- 0.03571 0.04957 0.05273 0.05339 0.06948 Eigenvalues --- 0.07975 0.08379 0.10615 0.11392 0.12930 Eigenvalues --- 0.14111 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16050 0.18219 0.20719 0.22125 Eigenvalues --- 0.25007 0.25045 0.28276 0.28633 0.29773 Eigenvalues --- 0.31234 0.32361 0.32781 0.33251 0.33756 Eigenvalues --- 0.35618 0.35753 0.35872 0.35910 0.35999 Eigenvalues --- 0.36061 0.37566 0.51919 0.58398 0.59069 Eigenvalues --- 0.94219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27007336D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37230 -0.24955 -0.27992 0.15718 Iteration 1 RMS(Cart)= 0.00240700 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21600 0.00008 0.00011 0.00031 0.00041 3.21641 R2 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R3 3.55177 -0.00009 -0.00066 0.00006 -0.00061 3.55117 R4 2.72862 0.00004 -0.00011 0.00018 0.00008 2.72870 R5 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R6 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R7 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R8 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R9 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R10 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R11 2.52336 0.00002 0.00005 -0.00005 0.00000 2.52336 R12 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R13 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R14 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R15 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R16 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R20 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 A1 1.94252 0.00001 -0.00045 0.00006 -0.00039 1.94213 A2 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A3 1.86895 -0.00004 -0.00009 0.00007 -0.00002 1.86894 A4 2.03498 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 A5 1.89238 -0.00005 -0.00029 -0.00029 -0.00058 1.89180 A6 1.86392 0.00002 -0.00009 0.00008 -0.00002 1.86390 A7 1.80294 0.00001 0.00008 0.00021 0.00029 1.80323 A8 1.89702 0.00003 0.00026 0.00032 0.00059 1.89760 A9 1.99550 0.00000 -0.00004 -0.00003 -0.00007 1.99542 A10 2.00258 -0.00002 0.00003 -0.00030 -0.00027 2.00232 A11 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A12 2.13026 0.00000 -0.00005 0.00003 -0.00003 2.13023 A13 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A14 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A15 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A16 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A17 1.81542 -0.00003 0.00033 -0.00002 0.00032 1.81573 A18 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A19 1.92098 -0.00001 -0.00038 0.00023 -0.00016 1.92082 A20 1.92296 0.00001 -0.00030 -0.00015 -0.00045 1.92251 A21 1.97249 0.00001 0.00003 0.00000 0.00002 1.97251 A22 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A23 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02643 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.18533 0.00001 0.00001 0.00014 0.00015 2.18547 A26 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A27 2.07747 0.00000 0.00002 -0.00009 -0.00006 2.07741 A28 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15654 A30 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A31 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A32 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A33 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A34 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 D1 -1.88346 0.00003 0.00064 0.00023 0.00087 -1.88259 D2 0.06086 0.00000 0.00046 0.00035 0.00081 0.06167 D3 -1.08019 -0.00002 -0.00014 -0.00024 -0.00037 -1.08057 D4 0.93905 -0.00001 -0.00029 -0.00030 -0.00058 0.93847 D5 3.08514 0.00000 -0.00017 -0.00034 -0.00050 3.08463 D6 0.92411 -0.00001 -0.00060 -0.00013 -0.00074 0.92337 D7 2.94336 0.00000 -0.00075 -0.00019 -0.00095 2.94241 D8 -1.19374 0.00000 -0.00063 -0.00024 -0.00087 -1.19461 D9 0.99959 0.00003 -0.00028 0.00001 -0.00027 0.99933 D10 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04240 D11 3.12315 0.00001 -0.00042 -0.00006 -0.00048 3.12267 D12 -1.13705 -0.00003 -0.00102 -0.00102 -0.00204 -1.13909 D13 2.00399 -0.00004 -0.00246 -0.00150 -0.00396 2.00002 D14 0.88291 -0.00001 -0.00115 -0.00091 -0.00206 0.88086 D15 -2.25923 -0.00002 -0.00259 -0.00139 -0.00398 -2.26322 D16 -3.13776 -0.00001 -0.00091 -0.00107 -0.00198 -3.13974 D17 0.00328 -0.00002 -0.00235 -0.00155 -0.00390 -0.00063 D18 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D19 -2.00714 -0.00002 -0.00013 0.00021 0.00007 -2.00707 D20 -0.92917 0.00002 0.00019 0.00033 0.00052 -0.92866 D21 2.23777 0.00001 0.00012 0.00034 0.00046 2.23823 D22 3.09542 0.00001 -0.00001 0.00034 0.00033 3.09575 D23 -0.02082 0.00000 -0.00008 0.00035 0.00027 -0.02055 D24 -0.00599 0.00001 0.00165 0.00112 0.00277 -0.00323 D25 3.12426 0.00001 0.00138 0.00131 0.00269 3.12695 D26 3.13618 0.00002 0.00316 0.00162 0.00477 3.14095 D27 -0.01675 0.00002 0.00289 0.00181 0.00470 -0.01205 D28 -0.00993 0.00000 0.00106 0.00007 0.00113 -0.00880 D29 -3.13860 0.00002 0.00085 0.00089 0.00174 -3.13686 D30 3.13103 -0.00001 -0.00058 -0.00048 -0.00106 3.12997 D31 0.00236 0.00001 -0.00079 0.00034 -0.00045 0.00191 D32 1.08169 0.00004 -0.00109 -0.00059 -0.00167 1.08002 D33 -0.87023 0.00001 -0.00126 -0.00083 -0.00209 -0.87232 D34 -3.11837 0.00001 -0.00133 -0.00033 -0.00165 -3.12002 D35 -2.04889 0.00004 -0.00082 -0.00078 -0.00160 -2.05048 D36 2.28238 0.00001 -0.00100 -0.00101 -0.00201 2.28036 D37 0.03424 0.00001 -0.00106 -0.00051 -0.00158 0.03266 D38 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00931 D39 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D40 3.11955 0.00000 -0.00004 0.00024 0.00020 3.11975 D41 -0.00327 0.00001 0.00005 0.00041 0.00045 -0.00282 D42 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05814 D43 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D44 0.88488 -0.00001 0.00028 0.00027 0.00055 0.88543 D45 -2.25033 -0.00001 0.00032 0.00018 0.00050 -2.24983 D46 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D47 -0.01148 0.00000 0.00028 -0.00017 0.00010 -0.01138 D48 0.03637 -0.00001 0.00013 -0.00013 -0.00001 0.03637 D49 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D50 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D51 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007576 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-3.342942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.753311 0.770358 -0.068353 2 8 0 -0.777862 1.756174 -1.055085 3 8 0 -1.867802 -0.574488 -0.613922 4 6 0 0.530097 2.090293 -0.542598 5 6 0 1.282223 0.792373 -0.258720 6 6 0 0.653228 0.001440 0.828537 7 6 0 -0.574823 0.675031 1.392283 8 6 0 -0.271586 2.096939 1.731320 9 6 0 0.313632 2.822796 0.765218 10 1 0 0.971520 2.706325 -1.351445 11 1 0 -1.039236 0.105984 2.217127 12 1 0 -0.527252 2.461698 2.718532 13 1 0 0.608187 3.858547 0.840405 14 6 0 2.376031 0.445386 -0.937635 15 1 0 2.800936 1.042838 -1.732097 16 1 0 2.923153 -0.470579 -0.757471 17 6 0 1.092366 -1.179958 1.269557 18 1 0 1.957933 -1.682914 0.862507 19 1 0 0.611200 -1.740324 2.057356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702050 0.000000 3 O 1.455804 2.610475 0.000000 4 C 2.679756 1.443965 3.585536 0.000000 5 C 3.041577 2.409784 3.452120 1.526720 0.000000 6 C 2.680872 2.945359 2.961076 2.501695 1.484365 7 C 1.879196 2.683227 2.694058 2.639617 2.487609 8 C 2.682191 2.852454 3.896741 2.411109 2.841914 9 C 3.029785 2.375405 4.266407 1.514530 2.471687 10 H 3.580364 2.012699 4.401072 1.108415 2.225713 11 H 2.484897 3.674073 3.027276 3.743844 3.462675 12 H 3.482898 3.847175 4.703270 3.448318 3.863272 13 H 3.992421 3.151823 5.281798 2.246223 3.326232 14 C 4.232343 3.417455 4.376649 2.503846 1.333320 15 H 4.856280 3.711467 5.065884 2.769256 2.130742 16 H 4.887140 4.329494 4.794232 3.511546 2.129895 17 C 3.700218 4.185998 3.560433 3.780819 2.502352 18 H 4.545149 4.794691 4.247905 4.272017 2.800140 19 H 4.051305 4.882856 3.826271 4.630330 3.497003 6 7 8 9 10 6 C 0.000000 7 C 1.509848 0.000000 8 C 2.461994 1.492890 0.000000 9 C 2.842426 2.407376 1.342648 0.000000 10 H 3.488558 3.747717 3.379365 2.219605 0.000000 11 H 2.191699 1.104473 2.188423 3.364426 4.851765 12 H 3.319410 2.225619 1.083051 2.157061 4.344062 13 H 3.857388 3.440764 2.161249 1.079442 2.502765 14 C 2.506892 3.766802 4.106194 3.578446 2.693647 15 H 3.500572 4.614410 4.748345 3.948609 2.501769 16 H 2.809055 4.262594 4.795059 4.469285 3.775500 17 C 1.335306 2.497111 3.579335 4.108872 4.689078 18 H 2.130835 3.500774 4.473576 4.797355 5.013982 19 H 2.132018 2.771806 3.950974 4.751866 5.614485 11 12 13 14 15 11 H 0.000000 12 H 2.462300 0.000000 13 H 4.323320 2.601494 0.000000 14 C 4.661734 5.085482 4.235135 0.000000 15 H 5.587574 5.735686 4.399333 1.081046 0.000000 16 H 4.988105 5.708428 5.162714 1.082033 1.804235 17 C 2.663693 4.240796 5.079875 3.026754 4.107306 18 H 3.744085 5.176754 5.703516 2.818684 3.856468 19 H 2.481596 4.403432 5.729602 4.106328 5.186606 16 17 18 19 16 H 0.000000 17 C 2.822029 0.000000 18 H 2.241816 1.080677 0.000000 19 H 3.857542 1.079887 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630438 0.256232 -0.297346 2 8 0 0.788720 -0.977477 -1.113706 3 8 0 1.562468 1.514182 -1.026941 4 6 0 -0.460438 -1.403897 -0.528208 5 6 0 -1.376404 -0.188294 -0.409087 6 6 0 -0.851658 0.823103 0.542256 7 6 0 0.458065 0.401675 1.164081 8 6 0 0.348001 -0.985614 1.704484 9 6 0 -0.141294 -1.910374 0.862989 10 1 0 -0.820877 -2.179968 -1.232752 11 1 0 0.847613 1.136886 1.890426 12 1 0 0.655405 -1.171216 2.726274 13 1 0 -0.295465 -2.954709 1.088358 14 6 0 -2.510420 -0.086094 -1.102850 15 1 0 -2.856869 -0.839748 -1.796132 16 1 0 -3.173138 0.766807 -1.038361 17 6 0 -1.441058 1.987322 0.825530 18 1 0 -2.367984 2.310656 0.373728 19 1 0 -1.033966 2.710983 1.515999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576613 1.1198696 0.9688716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224405444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000195 -0.000037 -0.001283 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587851639E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002502 0.000038883 0.000035073 2 8 0.000002623 0.000012064 -0.000045945 3 8 -0.000002251 -0.000080898 -0.000011363 4 6 0.000036317 0.000024777 0.000060709 5 6 -0.000018399 0.000000844 -0.000014439 6 6 0.000009320 -0.000011057 -0.000029094 7 6 -0.000019282 0.000030482 -0.000000762 8 6 -0.000005125 -0.000001585 0.000018022 9 6 0.000000162 -0.000008155 -0.000030935 10 1 0.000003834 0.000004166 0.000011028 11 1 0.000006434 0.000000031 0.000014931 12 1 0.000000953 -0.000005114 0.000001428 13 1 -0.000003349 0.000006016 -0.000003713 14 6 -0.000012410 -0.000013466 -0.000017416 15 1 0.000004600 0.000006068 0.000005462 16 1 0.000001231 -0.000001273 0.000001871 17 6 -0.000008710 0.000000408 0.000002588 18 1 0.000003578 0.000000884 0.000002332 19 1 -0.000002028 -0.000003076 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080898 RMS 0.000020065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079168 RMS 0.000013117 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.81D-07 DEPred=-3.34D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01184 0.01213 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03742 0.04960 0.05282 0.05393 0.06938 Eigenvalues --- 0.08021 0.08233 0.10616 0.11447 0.12222 Eigenvalues --- 0.13623 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.17761 0.20635 0.21740 Eigenvalues --- 0.25011 0.25047 0.28145 0.28687 0.29760 Eigenvalues --- 0.31311 0.32190 0.32782 0.33182 0.33634 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37604 0.51864 0.58413 0.59090 Eigenvalues --- 0.94150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.15926316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52812 -0.53906 -0.17749 0.23562 -0.04720 Iteration 1 RMS(Cart)= 0.00075115 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21641 0.00003 0.00024 0.00003 0.00026 3.21667 R2 2.75107 0.00008 0.00008 0.00005 0.00013 2.75120 R3 3.55117 -0.00002 -0.00011 -0.00002 -0.00014 3.55103 R4 2.72870 0.00002 0.00012 0.00000 0.00011 2.72881 R5 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R6 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R7 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R8 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R9 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R10 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R11 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R12 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R13 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R14 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R15 2.04667 0.00000 -0.00001 0.00000 -0.00001 2.04666 R16 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R20 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 A1 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A2 1.69167 0.00000 0.00004 0.00002 0.00005 1.69173 A3 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86874 A4 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A5 1.89180 -0.00003 -0.00033 -0.00010 -0.00043 1.89137 A6 1.86390 0.00001 0.00006 -0.00001 0.00006 1.86395 A7 1.80323 0.00000 0.00017 -0.00006 0.00012 1.80334 A8 1.89760 0.00002 0.00030 0.00010 0.00041 1.89801 A9 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A10 2.00232 -0.00001 -0.00020 0.00002 -0.00018 2.00214 A11 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A12 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A13 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A14 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A15 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A16 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A17 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A18 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A19 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A20 1.92251 0.00001 0.00001 0.00004 0.00006 1.92256 A21 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A22 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A23 2.02643 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A26 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A27 2.07741 0.00000 -0.00004 -0.00001 -0.00005 2.07736 A28 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A29 2.15654 0.00000 -0.00001 0.00000 -0.00001 2.15653 A30 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A31 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 -1.88259 0.00002 0.00034 0.00018 0.00052 -1.88208 D2 0.06167 0.00000 0.00024 0.00012 0.00036 0.06203 D3 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D4 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D5 3.08463 0.00000 -0.00023 0.00000 -0.00023 3.08441 D6 0.92337 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D7 2.94241 0.00001 -0.00021 -0.00002 -0.00023 2.94218 D8 -1.19461 0.00001 -0.00021 0.00006 -0.00015 -1.19476 D9 0.99933 0.00002 0.00005 -0.00003 0.00002 0.99934 D10 -1.04240 0.00000 -0.00016 -0.00010 -0.00027 -1.04267 D11 3.12267 0.00000 -0.00005 -0.00009 -0.00015 3.12253 D12 -1.13909 -0.00002 -0.00066 -0.00019 -0.00085 -1.13994 D13 2.00002 -0.00002 -0.00130 -0.00006 -0.00136 1.99866 D14 0.88086 -0.00001 -0.00061 -0.00020 -0.00080 0.88005 D15 -2.26322 -0.00001 -0.00125 -0.00006 -0.00131 -2.26453 D16 -3.13974 -0.00001 -0.00065 -0.00006 -0.00071 -3.14045 D17 -0.00063 0.00000 -0.00128 0.00007 -0.00121 -0.00184 D18 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D19 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D20 -0.92866 0.00001 0.00033 0.00004 0.00037 -0.92829 D21 2.23823 0.00001 0.00025 0.00021 0.00046 2.23869 D22 3.09575 0.00000 0.00027 -0.00009 0.00018 3.09593 D23 -0.02055 0.00000 0.00019 0.00008 0.00027 -0.02028 D24 -0.00323 0.00000 0.00062 0.00020 0.00083 -0.00240 D25 3.12695 0.00001 0.00031 0.00047 0.00078 3.12774 D26 3.14095 0.00000 0.00129 0.00007 0.00135 -3.14088 D27 -0.01205 0.00000 0.00098 0.00033 0.00131 -0.01074 D28 -0.00880 0.00000 0.00057 0.00008 0.00065 -0.00815 D29 -3.13686 0.00000 0.00043 -0.00007 0.00036 -3.13650 D30 3.12997 0.00001 -0.00016 0.00023 0.00008 3.13004 D31 0.00191 0.00000 -0.00029 0.00008 -0.00022 0.00169 D32 1.08002 0.00002 -0.00019 -0.00009 -0.00028 1.07974 D33 -0.87232 0.00001 -0.00039 -0.00006 -0.00045 -0.87277 D34 -3.12002 0.00001 -0.00018 -0.00011 -0.00029 -3.12032 D35 -2.05048 0.00002 0.00011 -0.00035 -0.00024 -2.05072 D36 2.28036 0.00000 -0.00009 -0.00032 -0.00041 2.27996 D37 0.03266 0.00000 0.00012 -0.00037 -0.00025 0.03241 D38 -0.00931 0.00000 0.00050 -0.00030 0.00021 -0.00911 D39 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D40 3.11975 0.00001 0.00016 0.00000 0.00016 3.11991 D41 -0.00282 0.00001 -0.00015 0.00033 0.00017 -0.00265 D42 -1.05814 0.00001 0.00020 -0.00004 0.00016 -1.05798 D43 2.08979 0.00001 0.00013 0.00004 0.00016 2.08995 D44 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D45 -2.24983 -0.00001 0.00004 -0.00004 0.00001 -2.24982 D46 3.12388 -0.00001 0.00000 -0.00012 -0.00011 3.12376 D47 -0.01138 0.00000 -0.00006 -0.00005 -0.00011 -0.01149 D48 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D49 -3.13256 0.00000 -0.00007 -0.00010 -0.00016 -3.13272 D50 -3.11203 -0.00001 -0.00008 0.00001 -0.00007 -3.11209 D51 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002757 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-7.110715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752771 0.770065 -0.068903 2 8 0 -0.777296 1.756485 -1.055245 3 8 0 -1.866343 -0.574951 -0.614426 4 6 0 0.530482 2.090646 -0.542153 5 6 0 1.282197 0.792412 -0.258709 6 6 0 0.653313 0.001598 0.828695 7 6 0 -0.574941 0.675106 1.392196 8 6 0 -0.271918 2.096984 1.731499 9 6 0 0.313517 2.822959 0.765617 10 1 0 0.972253 2.706919 -1.350612 11 1 0 -1.039444 0.105980 2.216968 12 1 0 -0.527903 2.461563 2.718691 13 1 0 0.607859 3.858772 0.840922 14 6 0 2.375292 0.444794 -0.938460 15 1 0 2.800170 1.042223 -1.732959 16 1 0 2.921930 -0.471571 -0.758828 17 6 0 1.092574 -1.179625 1.270058 18 1 0 1.958347 -1.682491 0.863327 19 1 0 0.611316 -1.739948 2.057838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610735 0.000000 4 C 2.679766 1.444025 3.585443 0.000000 5 C 3.040980 2.409443 3.451018 1.526705 0.000000 6 C 2.680572 2.945420 2.960350 2.501686 1.484362 7 C 1.879125 2.683336 2.693862 2.639587 2.487611 8 C 2.682366 2.852593 3.896767 2.411096 2.842202 9 C 3.029908 2.375453 4.266392 1.514470 2.471985 10 H 3.580494 2.012831 4.401167 1.108404 2.225681 11 H 2.484964 3.674270 3.027246 3.743837 3.462684 12 H 3.483123 3.847326 4.703350 3.448312 3.863604 13 H 3.992551 3.151779 5.281819 2.246141 3.326633 14 C 4.231174 3.416574 4.374511 2.503839 1.333325 15 H 4.855144 3.710489 5.063864 2.769241 2.130741 16 H 4.885743 4.328553 4.791565 3.511543 2.129905 17 C 3.700013 4.186190 3.559789 3.780838 2.502402 18 H 4.544941 4.794915 4.247194 4.272088 2.800230 19 H 4.051185 4.883090 3.825834 4.630328 3.497044 6 7 8 9 10 6 C 0.000000 7 C 1.509885 0.000000 8 C 2.462062 1.492879 0.000000 9 C 2.842449 2.407329 1.342648 0.000000 10 H 3.488533 3.747675 3.379259 2.219419 0.000000 11 H 2.191717 1.104498 2.188349 3.364357 4.851745 12 H 3.319455 2.225585 1.083048 2.157102 4.343949 13 H 3.857461 3.440734 2.161257 1.079452 2.502472 14 C 2.506885 3.766812 4.106840 3.579171 2.693621 15 H 3.500566 4.614405 4.748970 3.949347 2.501736 16 H 2.809046 4.262613 4.795818 4.470087 3.775480 17 C 1.335305 2.497108 3.579237 4.108780 4.689096 18 H 2.130838 3.500787 4.473504 4.797301 5.014063 19 H 2.132027 2.771781 3.950778 4.751699 5.614484 11 12 13 14 15 11 H 0.000000 12 H 2.462148 0.000000 13 H 4.323258 2.601570 0.000000 14 C 4.661753 5.086319 4.236185 0.000000 15 H 5.587585 5.736530 4.400459 1.081050 0.000000 16 H 4.988127 5.709444 5.163913 1.082038 1.804253 17 C 2.663629 4.240605 5.079818 3.026823 4.107384 18 H 3.744025 5.176581 5.703500 2.818798 3.856608 19 H 2.481488 4.403094 5.729447 4.106399 5.186684 16 17 18 19 16 H 0.000000 17 C 2.822103 0.000000 18 H 2.241920 1.080680 0.000000 19 H 3.857632 1.079892 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629878 0.257553 -0.297912 2 8 0 0.788907 -0.976902 -1.114206 3 8 0 1.560079 1.515811 -1.026937 4 6 0 -0.459716 -1.404296 -0.528130 5 6 0 -1.376084 -0.189027 -0.408880 6 6 0 -0.851963 0.822204 0.542979 7 6 0 0.458296 0.401433 1.164210 8 6 0 0.349397 -0.986054 1.704311 9 6 0 -0.139606 -1.910894 0.862736 10 1 0 -0.820055 -2.180534 -1.232523 11 1 0 0.847540 1.136675 1.890726 12 1 0 0.657337 -1.171662 2.725934 13 1 0 -0.292861 -2.955436 1.087814 14 6 0 -2.509631 -0.086674 -1.103394 15 1 0 -2.855660 -0.840244 -1.796984 16 1 0 -3.172465 0.766157 -1.039067 17 6 0 -1.442171 1.985789 0.827171 18 1 0 -2.369550 2.308642 0.375950 19 1 0 -1.035361 2.709394 1.517873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572611 1.1201240 0.9691575 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268104124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000128 -0.000350 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588814913E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001081 0.000027899 -0.000014009 2 8 -0.000019211 -0.000001617 0.000000655 3 8 -0.000002739 -0.000025728 -0.000002216 4 6 0.000015676 0.000003531 0.000016188 5 6 0.000002327 -0.000003242 0.000001049 6 6 0.000008844 -0.000005844 -0.000013341 7 6 0.000001615 0.000008580 0.000015536 8 6 -0.000003599 -0.000006938 0.000001710 9 6 -0.000001509 -0.000006104 -0.000007777 10 1 0.000000754 0.000001275 -0.000002755 11 1 0.000002356 0.000000586 0.000000811 12 1 0.000000842 0.000000515 -0.000000443 13 1 -0.000000985 0.000003386 0.000001090 14 6 0.000002595 0.000000437 0.000005030 15 1 -0.000000916 -0.000000034 -0.000000078 16 1 -0.000003209 -0.000001172 -0.000001971 17 6 -0.000003932 0.000002500 -0.000001088 18 1 0.000000690 0.000000667 0.000000242 19 1 0.000001481 0.000001301 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027899 RMS 0.000007770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024813 RMS 0.000003924 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.63D-08 DEPred=-7.11D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.94D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01200 0.01226 0.01321 0.01762 Eigenvalues --- 0.01896 0.02054 0.02898 0.02955 0.02995 Eigenvalues --- 0.03846 0.04960 0.05278 0.05323 0.07020 Eigenvalues --- 0.07166 0.08247 0.10004 0.11240 0.11808 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17902 0.20684 0.22407 Eigenvalues --- 0.24953 0.25057 0.28108 0.28690 0.29825 Eigenvalues --- 0.31375 0.31947 0.32793 0.33196 0.33916 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37618 0.51676 0.58436 0.59249 Eigenvalues --- 0.91207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.04062568D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09764 -0.08980 -0.03531 0.03138 -0.00391 Iteration 1 RMS(Cart)= 0.00007979 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R2 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R3 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R4 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R5 2.88506 0.00000 0.00000 0.00000 0.00000 2.88506 R6 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R7 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R8 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R9 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R10 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R11 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R12 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R13 2.08720 0.00000 0.00000 0.00000 0.00000 2.08720 R14 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R15 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R16 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A2 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A3 1.86874 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A4 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A5 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A8 1.89801 0.00000 0.00003 0.00002 0.00005 1.89806 A9 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A10 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A11 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A12 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A13 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A14 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A15 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A16 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A17 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A18 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A19 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A20 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A21 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A22 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A23 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A26 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A27 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A28 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 D2 0.06203 0.00000 0.00001 0.00001 0.00003 0.06205 D3 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D4 0.93816 0.00000 -0.00002 0.00000 -0.00002 0.93815 D5 3.08441 0.00000 -0.00001 0.00000 -0.00001 3.08440 D6 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D7 2.94218 0.00000 0.00001 0.00004 0.00004 2.94222 D8 -1.19476 0.00000 0.00001 0.00004 0.00005 -1.19471 D9 0.99934 0.00000 0.00002 0.00000 0.00001 0.99935 D10 -1.04267 0.00000 -0.00001 -0.00002 -0.00003 -1.04269 D11 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D12 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D13 1.99866 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D14 0.88005 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D15 -2.26453 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D16 -3.14045 0.00000 -0.00001 -0.00001 -0.00002 -3.14047 D17 -0.00184 0.00000 -0.00004 -0.00005 -0.00010 -0.00194 D18 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D19 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D20 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D21 2.23869 0.00000 0.00005 0.00003 0.00007 2.23877 D22 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D23 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D24 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D25 3.12774 0.00000 -0.00004 0.00013 0.00009 3.12783 D26 -3.14088 0.00000 0.00002 0.00008 0.00010 -3.14078 D27 -0.01074 0.00000 -0.00001 0.00018 0.00017 -0.01057 D28 -0.00815 0.00000 0.00002 0.00003 0.00005 -0.00810 D29 -3.13650 0.00000 0.00005 0.00011 0.00016 -3.13634 D30 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13001 D31 0.00169 0.00000 0.00001 0.00006 0.00007 0.00177 D32 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07975 D33 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D34 -3.12032 0.00000 0.00004 -0.00002 0.00002 -3.12030 D35 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D36 2.27996 0.00000 0.00006 -0.00011 -0.00005 2.27990 D37 0.03241 0.00000 0.00006 -0.00011 -0.00005 0.03236 D38 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D39 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D40 3.11991 0.00000 -0.00003 0.00010 0.00007 3.11999 D41 -0.00265 0.00000 0.00002 -0.00004 -0.00003 -0.00267 D42 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D43 2.08995 0.00000 0.00001 -0.00001 0.00001 2.08996 D44 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D45 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D46 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D47 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D48 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D49 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D50 -3.11209 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D51 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.002814D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4559 -DE/DX = 0.0 ! ! R3 R(1,7) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,4) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5145 -DE/DX = 0.0 ! ! R7 R(4,10) 1.1084 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4844 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3333 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5099 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3353 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4929 -DE/DX = 0.0 ! ! R13 R(7,11) 1.1045 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3426 -DE/DX = 0.0 ! ! R15 R(8,12) 1.083 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2818 -DE/DX = 0.0 ! ! A2 A(2,1,7) 96.9288 -DE/DX = 0.0 ! ! A3 A(3,1,7) 107.0712 -DE/DX = 0.0 ! ! A4 A(1,2,4) 116.5648 -DE/DX = 0.0 ! ! A5 A(2,4,5) 108.3674 -DE/DX = 0.0 ! ! A6 A(2,4,9) 106.7967 -DE/DX = 0.0 ! ! A7 A(2,4,10) 103.3239 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.7478 -DE/DX = 0.0 ! ! A9 A(5,4,10) 114.3285 -DE/DX = 0.0 ! ! A10 A(9,4,10) 114.714 -DE/DX = 0.0 ! ! A11 A(4,5,6) 112.3607 -DE/DX = 0.0 ! ! A12 A(4,5,14) 122.0536 -DE/DX = 0.0 ! ! A13 A(6,5,14) 125.5855 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.3586 -DE/DX = 0.0 ! ! A15 A(5,6,17) 125.0336 -DE/DX = 0.0 ! ! A16 A(7,6,17) 122.6044 -DE/DX = 0.0 ! ! A17 A(1,7,6) 104.0188 -DE/DX = 0.0 ! ! A18 A(1,7,8) 104.822 -DE/DX = 0.0 ! ! A19 A(1,7,11) 110.0632 -DE/DX = 0.0 ! ! A20 A(6,7,8) 110.1547 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.0137 -DE/DX = 0.0 ! ! A22 A(8,7,11) 113.98 -DE/DX = 0.0 ! ! A23 A(7,8,9) 116.1032 -DE/DX = 0.0 ! ! A24 A(7,8,12) 118.6726 -DE/DX = 0.0 ! ! A25 A(9,8,12) 125.2231 -DE/DX = 0.0 ! ! A26 A(4,9,8) 114.9745 -DE/DX = 0.0 ! ! A27 A(4,9,13) 119.0238 -DE/DX = 0.0 ! ! A28 A(8,9,13) 125.9837 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.3897 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0465 -DE/DX = 0.0 ! ! A32 A(6,17,18) 123.4198 -DE/DX = 0.0 ! ! A33 A(6,17,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -107.835 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 3.5539 -DE/DX = 0.0 ! ! D3 D(2,1,7,6) -61.9325 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 53.7527 -DE/DX = 0.0 ! ! D5 D(2,1,7,11) 176.7236 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) 52.8892 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 168.5744 -DE/DX = 0.0 ! ! D8 D(3,1,7,11) -68.4547 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 57.2582 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -59.7406 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 178.9077 -DE/DX = 0.0 ! ! D12 D(2,4,5,6) -65.3139 -DE/DX = 0.0 ! ! D13 D(2,4,5,14) 114.5151 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 50.4232 -DE/DX = 0.0 ! ! D15 D(9,4,5,14) -129.7478 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -179.9343 -DE/DX = 0.0 ! ! D17 D(10,4,5,14) -0.1054 -DE/DX = 0.0 ! ! D18 D(2,4,9,8) 63.5596 -DE/DX = 0.0 ! ! D19 D(2,4,9,13) -114.9856 -DE/DX = 0.0 ! ! D20 D(5,4,9,8) -53.1871 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) 128.2677 -DE/DX = 0.0 ! ! D22 D(10,4,9,8) 177.3835 -DE/DX = 0.0 ! ! D23 D(10,4,9,13) -1.1617 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -0.1375 -DE/DX = 0.0 ! ! D25 D(4,5,6,17) 179.2063 -DE/DX = 0.0 ! ! D26 D(14,5,6,7) -179.9592 -DE/DX = 0.0 ! ! D27 D(14,5,6,17) -0.6155 -DE/DX = 0.0 ! ! D28 D(4,5,14,15) -0.4672 -DE/DX = 0.0 ! ! D29 D(4,5,14,16) -179.7084 -DE/DX = 0.0 ! ! D30 D(6,5,14,15) 179.3383 -DE/DX = 0.0 ! ! D31 D(6,5,14,16) 0.0971 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 61.8643 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -50.0061 -DE/DX = 0.0 ! ! D34 D(5,6,7,11) -178.781 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -117.4978 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) 130.6318 -DE/DX = 0.0 ! ! D37 D(17,6,7,11) 1.8569 -DE/DX = 0.0 ! ! D38 D(5,6,17,18) -0.5218 -DE/DX = 0.0 ! ! D39 D(5,6,17,19) -179.4311 -DE/DX = 0.0 ! ! D40 D(7,6,17,18) 178.7577 -DE/DX = 0.0 ! ! D41 D(7,6,17,19) -0.1516 -DE/DX = 0.0 ! ! D42 D(1,7,8,9) -60.6177 -DE/DX = 0.0 ! ! D43 D(1,7,8,12) 119.7456 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 50.7314 -DE/DX = 0.0 ! ! D45 D(6,7,8,12) -128.9054 -DE/DX = 0.0 ! ! D46 D(11,7,8,9) 178.9784 -DE/DX = 0.0 ! ! D47 D(11,7,8,12) -0.6584 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 2.0802 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) -179.4919 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -178.3099 -DE/DX = 0.0 ! ! D51 D(12,8,9,13) 0.118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752771 0.770065 -0.068903 2 8 0 -0.777296 1.756485 -1.055245 3 8 0 -1.866343 -0.574951 -0.614426 4 6 0 0.530482 2.090646 -0.542153 5 6 0 1.282197 0.792412 -0.258709 6 6 0 0.653313 0.001598 0.828695 7 6 0 -0.574941 0.675106 1.392196 8 6 0 -0.271918 2.096984 1.731499 9 6 0 0.313517 2.822959 0.765617 10 1 0 0.972253 2.706919 -1.350612 11 1 0 -1.039444 0.105980 2.216968 12 1 0 -0.527903 2.461563 2.718691 13 1 0 0.607859 3.858772 0.840922 14 6 0 2.375292 0.444794 -0.938460 15 1 0 2.800170 1.042223 -1.732959 16 1 0 2.921930 -0.471571 -0.758828 17 6 0 1.092574 -1.179625 1.270058 18 1 0 1.958347 -1.682491 0.863327 19 1 0 0.611316 -1.739948 2.057838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610735 0.000000 4 C 2.679766 1.444025 3.585443 0.000000 5 C 3.040980 2.409443 3.451018 1.526705 0.000000 6 C 2.680572 2.945420 2.960350 2.501686 1.484362 7 C 1.879125 2.683336 2.693862 2.639587 2.487611 8 C 2.682366 2.852593 3.896767 2.411096 2.842202 9 C 3.029908 2.375453 4.266392 1.514470 2.471985 10 H 3.580494 2.012831 4.401167 1.108404 2.225681 11 H 2.484964 3.674270 3.027246 3.743837 3.462684 12 H 3.483123 3.847326 4.703350 3.448312 3.863604 13 H 3.992551 3.151779 5.281819 2.246141 3.326633 14 C 4.231174 3.416574 4.374511 2.503839 1.333325 15 H 4.855144 3.710489 5.063864 2.769241 2.130741 16 H 4.885743 4.328553 4.791565 3.511543 2.129905 17 C 3.700013 4.186190 3.559789 3.780838 2.502402 18 H 4.544941 4.794915 4.247194 4.272088 2.800230 19 H 4.051185 4.883090 3.825834 4.630328 3.497044 6 7 8 9 10 6 C 0.000000 7 C 1.509885 0.000000 8 C 2.462062 1.492879 0.000000 9 C 2.842449 2.407329 1.342648 0.000000 10 H 3.488533 3.747675 3.379259 2.219419 0.000000 11 H 2.191717 1.104498 2.188349 3.364357 4.851745 12 H 3.319455 2.225585 1.083048 2.157102 4.343949 13 H 3.857461 3.440734 2.161257 1.079452 2.502472 14 C 2.506885 3.766812 4.106840 3.579171 2.693621 15 H 3.500566 4.614405 4.748970 3.949347 2.501736 16 H 2.809046 4.262613 4.795818 4.470087 3.775480 17 C 1.335305 2.497108 3.579237 4.108780 4.689096 18 H 2.130838 3.500787 4.473504 4.797301 5.014063 19 H 2.132027 2.771781 3.950778 4.751699 5.614484 11 12 13 14 15 11 H 0.000000 12 H 2.462148 0.000000 13 H 4.323258 2.601570 0.000000 14 C 4.661753 5.086319 4.236185 0.000000 15 H 5.587585 5.736530 4.400459 1.081050 0.000000 16 H 4.988127 5.709444 5.163913 1.082038 1.804253 17 C 2.663629 4.240605 5.079818 3.026823 4.107384 18 H 3.744025 5.176581 5.703500 2.818798 3.856608 19 H 2.481488 4.403094 5.729447 4.106399 5.186684 16 17 18 19 16 H 0.000000 17 C 2.822103 0.000000 18 H 2.241920 1.080680 0.000000 19 H 3.857632 1.079892 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629878 0.257553 -0.297912 2 8 0 0.788907 -0.976902 -1.114206 3 8 0 1.560079 1.515811 -1.026937 4 6 0 -0.459716 -1.404296 -0.528130 5 6 0 -1.376084 -0.189027 -0.408880 6 6 0 -0.851963 0.822204 0.542979 7 6 0 0.458296 0.401433 1.164210 8 6 0 0.349397 -0.986054 1.704311 9 6 0 -0.139606 -1.910894 0.862736 10 1 0 -0.820055 -2.180534 -1.232523 11 1 0 0.847540 1.136675 1.890726 12 1 0 0.657337 -1.171662 2.725934 13 1 0 -0.292861 -2.955436 1.087814 14 6 0 -2.509631 -0.086674 -1.103394 15 1 0 -2.855660 -0.840244 -1.796984 16 1 0 -3.172465 0.766157 -1.039067 17 6 0 -1.442171 1.985789 0.827171 18 1 0 -2.369550 2.308642 0.375950 19 1 0 -1.035361 2.709394 1.517873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572611 1.1201240 0.9691575 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 2 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 3 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 4 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 5 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 6 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 7 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 8 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 9 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 10 2 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 11 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 12 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 13 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 14 3 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 15 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 16 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 17 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 18 4 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 19 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 20 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 21 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 22 5 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 23 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 24 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 25 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 26 6 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 27 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 28 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 29 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 30 7 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 31 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 32 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 33 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 34 8 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 35 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 36 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 37 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 38 9 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 39 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 40 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 41 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 42 10 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 43 11 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 44 12 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 45 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 46 14 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 47 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 48 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 49 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 50 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 51 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 52 17 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 53 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 54 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 55 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 2 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 3 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 4 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 5 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 6 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 7 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 8 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 9 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 10 2 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 11 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 12 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 13 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 14 3 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 15 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 16 1PY 0.00708 -0.02070 -0.10728 -0.07445 0.07162 17 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 18 4 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 19 1PX 0.05509 0.08621 -0.09387 -0.02393 0.15169 20 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 21 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 22 5 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 23 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 24 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 25 1PZ 0.09465 -0.06607 0.12676 -0.15696 0.06393 26 6 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 27 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 28 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 29 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 30 7 C 1S -0.25428 -0.25342 -0.25984 0.11398 0.14314 31 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 32 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 33 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 34 8 C 1S -0.12151 0.29842 -0.19104 -0.15812 -0.23641 35 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 36 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 37 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 38 9 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 39 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 40 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 41 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 42 10 H 1S 0.14408 -0.12941 -0.11486 0.16650 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19 1PX 0.81678 20 1PY 0.97643 21 1PZ 0.95004 22 5 C 1S 1.10902 23 1PX 0.97873 24 1PY 0.97778 25 1PZ 0.98159 26 6 C 1S 1.08586 27 1PX 0.92592 28 1PY 0.95255 29 1PZ 0.94797 30 7 C 1S 1.13437 31 1PX 1.08974 32 1PY 1.06049 33 1PZ 1.13005 34 8 C 1S 1.10956 35 1PX 0.99174 36 1PY 0.94888 37 1PZ 1.04550 38 9 C 1S 1.12912 39 1PX 1.03394 40 1PY 1.07395 41 1PZ 1.01317 42 10 H 1S 0.85108 43 11 H 1S 0.82108 44 12 H 1S 0.85033 45 13 H 1S 0.83581 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03425 50 15 H 1S 0.84308 51 16 H 1S 0.83930 52 17 C 1S 1.12038 53 1PX 1.10700 54 1PY 1.04192 55 1PZ 1.09081 56 18 H 1S 0.83723 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822541 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572395 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047123 0.000000 6 C 0.000000 0.000000 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0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311785 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 S 1.177459 2 O -0.572395 3 O -0.652713 4 C 0.156561 5 C -0.047123 6 C 0.087706 7 C -0.414659 8 C -0.095679 9 C -0.250174 10 H 0.148924 11 H 0.178923 12 H 0.149671 13 H 0.164195 14 C -0.311785 15 H 0.156917 16 H 0.160702 17 C -0.360114 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177459 2 O -0.572395 3 O -0.652713 4 C 0.305485 5 C -0.047123 6 C 0.087706 7 C -0.235735 8 C 0.053991 9 C -0.085979 14 C 0.005834 17 C -0.036530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268104124D+02 E-N=-6.337254615170D+02 KE=-3.453672724612D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510228 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398326 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194831 34 V 0.041621 -0.142666 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237987 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195067 48 V 0.206949 -0.169117 49 V 0.209804 -0.164205 50 V 0.211839 -0.215103 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672724612D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|S,-1.7527713391,0.7700653433,-0.06 89026642|O,-0.7772958078,1.756485058,-1.0552446304|O,-1.8663433753,-0. 5749508419,-0.6144259495|C,0.5304817899,2.0906463157,-0.5421531966|C,1 .282197238,0.7924118421,-0.2587090713|C,0.6533128503,0.0015982023,0.82 86948983|C,-0.5749406272,0.6751058597,1.3921955463|C,-0.2719181833,2.0 969840329,1.7314992939|C,0.3135166606,2.822959051,0.7656167561|H,0.972 2528832,2.7069192422,-1.3506118351|H,-1.039444245,0.1059799077,2.21696 755|H,-0.5279025594,2.4615625978,2.7186906075|H,0.6078589056,3.8587719 ,0.8409217202|C,2.375291669,0.4447941889,-0.9384603847|H,2.8001700784, 1.0422228616,-1.7329585578|H,2.9219295865,-0.471571496,-0.7588283014|C ,1.0925735175,-1.1796253847,1.2700581684|H,1.9583472769,-1.6824907695, 0.8633268242|H,0.611315951,-1.7399480812,2.0578377161||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.471e-009|RMSF=7.770e-006|Dipo le=0.4065276,0.735411,1.2792545|PG=C01 [X(C8H8O2S1)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:07:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.7527713391,0.7700653433,-0.0689026642 O,0,-0.7772958078,1.756485058,-1.0552446304 O,0,-1.8663433753,-0.5749508419,-0.6144259495 C,0,0.5304817899,2.0906463157,-0.5421531966 C,0,1.282197238,0.7924118421,-0.2587090713 C,0,0.6533128503,0.0015982023,0.8286948983 C,0,-0.5749406272,0.6751058597,1.3921955463 C,0,-0.2719181833,2.0969840329,1.7314992939 C,0,0.3135166606,2.822959051,0.7656167561 H,0,0.9722528832,2.7069192422,-1.3506118351 H,0,-1.039444245,0.1059799077,2.21696755 H,0,-0.5279025594,2.4615625978,2.7186906075 H,0,0.6078589056,3.8587719,0.8409217202 C,0,2.375291669,0.4447941889,-0.9384603847 H,0,2.8001700784,1.0422228616,-1.7329585578 H,0,2.9219295865,-0.471571496,-0.7588283014 C,0,1.0925735175,-1.1796253847,1.2700581684 H,0,1.9583472769,-1.6824907695,0.8633268242 H,0,0.611315951,-1.7399480812,2.0578377161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4559 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.8791 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.444 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.1084 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4844 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3333 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.5099 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3353 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4929 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3426 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2818 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 96.9288 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 107.0712 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 116.5648 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 108.3674 calculate D2E/DX2 analytically ! ! A6 A(2,4,9) 106.7967 calculate D2E/DX2 analytically ! ! A7 A(2,4,10) 103.3239 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 108.7478 calculate D2E/DX2 analytically ! ! A9 A(5,4,10) 114.3285 calculate D2E/DX2 analytically ! ! A10 A(9,4,10) 114.714 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 112.3607 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 122.0536 calculate D2E/DX2 analytically ! ! A13 A(6,5,14) 125.5855 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 112.3586 calculate D2E/DX2 analytically ! ! A15 A(5,6,17) 125.0336 calculate D2E/DX2 analytically ! ! A16 A(7,6,17) 122.6044 calculate D2E/DX2 analytically ! ! A17 A(1,7,6) 104.0188 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 104.822 calculate D2E/DX2 analytically ! ! A19 A(1,7,11) 110.0632 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 110.1547 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 113.0137 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 113.98 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 116.1032 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 118.6726 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 125.2231 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 114.9745 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 119.0238 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 125.9837 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.3897 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0465 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 123.4198 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 123.6087 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -107.835 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 3.5539 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,6) -61.9325 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,8) 53.7527 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,11) 176.7236 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,6) 52.8892 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 168.5744 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,11) -68.4547 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 57.2582 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) -59.7406 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) 178.9077 calculate D2E/DX2 analytically ! ! D12 D(2,4,5,6) -65.3139 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,14) 114.5151 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) 50.4232 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,14) -129.7478 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) -179.9343 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,14) -0.1054 calculate D2E/DX2 analytically ! ! D18 D(2,4,9,8) 63.5596 calculate D2E/DX2 analytically ! ! D19 D(2,4,9,13) -114.9856 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,8) -53.1871 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) 128.2677 calculate D2E/DX2 analytically ! ! D22 D(10,4,9,8) 177.3835 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,13) -1.1617 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) -0.1375 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,17) 179.2063 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,7) -179.9592 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,17) -0.6155 calculate D2E/DX2 analytically ! ! D28 D(4,5,14,15) -0.4672 calculate D2E/DX2 analytically ! ! D29 D(4,5,14,16) -179.7084 calculate D2E/DX2 analytically ! ! D30 D(6,5,14,15) 179.3383 calculate D2E/DX2 analytically ! ! D31 D(6,5,14,16) 0.0971 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,1) 61.8643 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -50.0061 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,11) -178.781 calculate D2E/DX2 analytically ! ! D35 D(17,6,7,1) -117.4978 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,8) 130.6318 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,11) 1.8569 calculate D2E/DX2 analytically ! ! D38 D(5,6,17,18) -0.5218 calculate D2E/DX2 analytically ! ! D39 D(5,6,17,19) -179.4311 calculate D2E/DX2 analytically ! ! D40 D(7,6,17,18) 178.7577 calculate D2E/DX2 analytically ! ! D41 D(7,6,17,19) -0.1516 calculate D2E/DX2 analytically ! ! D42 D(1,7,8,9) -60.6177 calculate D2E/DX2 analytically ! ! D43 D(1,7,8,12) 119.7456 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 50.7314 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,12) -128.9054 calculate D2E/DX2 analytically ! ! D46 D(11,7,8,9) 178.9784 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,12) -0.6584 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 2.0802 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) -179.4919 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) -178.3099 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) 0.118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752771 0.770065 -0.068903 2 8 0 -0.777296 1.756485 -1.055245 3 8 0 -1.866343 -0.574951 -0.614426 4 6 0 0.530482 2.090646 -0.542153 5 6 0 1.282197 0.792412 -0.258709 6 6 0 0.653313 0.001598 0.828695 7 6 0 -0.574941 0.675106 1.392196 8 6 0 -0.271918 2.096984 1.731499 9 6 0 0.313517 2.822959 0.765617 10 1 0 0.972253 2.706919 -1.350612 11 1 0 -1.039444 0.105980 2.216968 12 1 0 -0.527903 2.461563 2.718691 13 1 0 0.607859 3.858772 0.840922 14 6 0 2.375292 0.444794 -0.938460 15 1 0 2.800170 1.042223 -1.732959 16 1 0 2.921930 -0.471571 -0.758828 17 6 0 1.092574 -1.179625 1.270058 18 1 0 1.958347 -1.682491 0.863327 19 1 0 0.611316 -1.739948 2.057838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610735 0.000000 4 C 2.679766 1.444025 3.585443 0.000000 5 C 3.040980 2.409443 3.451018 1.526705 0.000000 6 C 2.680572 2.945420 2.960350 2.501686 1.484362 7 C 1.879125 2.683336 2.693862 2.639587 2.487611 8 C 2.682366 2.852593 3.896767 2.411096 2.842202 9 C 3.029908 2.375453 4.266392 1.514470 2.471985 10 H 3.580494 2.012831 4.401167 1.108404 2.225681 11 H 2.484964 3.674270 3.027246 3.743837 3.462684 12 H 3.483123 3.847326 4.703350 3.448312 3.863604 13 H 3.992551 3.151779 5.281819 2.246141 3.326633 14 C 4.231174 3.416574 4.374511 2.503839 1.333325 15 H 4.855144 3.710489 5.063864 2.769241 2.130741 16 H 4.885743 4.328553 4.791565 3.511543 2.129905 17 C 3.700013 4.186190 3.559789 3.780838 2.502402 18 H 4.544941 4.794915 4.247194 4.272088 2.800230 19 H 4.051185 4.883090 3.825834 4.630328 3.497044 6 7 8 9 10 6 C 0.000000 7 C 1.509885 0.000000 8 C 2.462062 1.492879 0.000000 9 C 2.842449 2.407329 1.342648 0.000000 10 H 3.488533 3.747675 3.379259 2.219419 0.000000 11 H 2.191717 1.104498 2.188349 3.364357 4.851745 12 H 3.319455 2.225585 1.083048 2.157102 4.343949 13 H 3.857461 3.440734 2.161257 1.079452 2.502472 14 C 2.506885 3.766812 4.106840 3.579171 2.693621 15 H 3.500566 4.614405 4.748970 3.949347 2.501736 16 H 2.809046 4.262613 4.795818 4.470087 3.775480 17 C 1.335305 2.497108 3.579237 4.108780 4.689096 18 H 2.130838 3.500787 4.473504 4.797301 5.014063 19 H 2.132027 2.771781 3.950778 4.751699 5.614484 11 12 13 14 15 11 H 0.000000 12 H 2.462148 0.000000 13 H 4.323258 2.601570 0.000000 14 C 4.661753 5.086319 4.236185 0.000000 15 H 5.587585 5.736530 4.400459 1.081050 0.000000 16 H 4.988127 5.709444 5.163913 1.082038 1.804253 17 C 2.663629 4.240605 5.079818 3.026823 4.107384 18 H 3.744025 5.176581 5.703500 2.818798 3.856608 19 H 2.481488 4.403094 5.729447 4.106399 5.186684 16 17 18 19 16 H 0.000000 17 C 2.822103 0.000000 18 H 2.241920 1.080680 0.000000 19 H 3.857632 1.079892 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.629878 0.257553 -0.297912 2 8 0 0.788907 -0.976902 -1.114206 3 8 0 1.560079 1.515811 -1.026937 4 6 0 -0.459716 -1.404296 -0.528130 5 6 0 -1.376084 -0.189027 -0.408880 6 6 0 -0.851963 0.822204 0.542979 7 6 0 0.458296 0.401433 1.164210 8 6 0 0.349397 -0.986054 1.704311 9 6 0 -0.139606 -1.910894 0.862736 10 1 0 -0.820055 -2.180534 -1.232523 11 1 0 0.847540 1.136675 1.890726 12 1 0 0.657337 -1.171662 2.725934 13 1 0 -0.292861 -2.955436 1.087814 14 6 0 -2.509631 -0.086674 -1.103394 15 1 0 -2.855660 -0.840244 -1.796984 16 1 0 -3.172465 0.766157 -1.039067 17 6 0 -1.442171 1.985789 0.827171 18 1 0 -2.369550 2.308642 0.375950 19 1 0 -1.035361 2.709394 1.517873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572611 1.1201240 0.9691575 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.080023916507 0.486704583048 -0.562972558921 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 1.490818262367 -1.846077101244 -2.105543655769 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 2.948121911687 2.864467478804 -1.940630609184 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -0.868736511199 -2.653734649344 -0.998020988474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -2.600422458595 -0.357210199036 -0.772671671228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 -1.609975925754 1.553740033767 1.026082418156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.866053210156 0.758599160641 2.200038761478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 0.660264842126 -1.863371073549 3.220680561515 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 -0.263818008629 -3.611065812830 1.630333914250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -1.549678492403 -4.120612969277 -2.329130026760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 1.601618634936 2.148004279614 3.572955000642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 1.242186043299 -2.214120948551 5.151269470792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 -0.553426863397 -5.584965324523 2.055670198741 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -4.742516212950 -0.163789952765 -2.085113094433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.396414829510 -1.587830783232 -3.395807865097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.995089502546 1.447827190641 -1.963551437185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -2.725307300892 3.752597064897 1.563127501543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.477800409287 4.362701780135 0.710441643818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.956548443221 5.120012995260 2.868363660558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268104124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\exo\productoptofmin_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588814883E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 2 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 3 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 4 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 5 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 6 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 7 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 8 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 9 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 10 2 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 11 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 12 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 13 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 14 3 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 15 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 16 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 17 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 18 4 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 19 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 20 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 21 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 22 5 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 23 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 24 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 25 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 26 6 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 27 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 28 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 29 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 30 7 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 31 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 32 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 33 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 34 8 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 35 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 36 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 37 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 38 9 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 39 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 40 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 41 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 42 10 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 43 11 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 44 12 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 45 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 46 14 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 47 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 48 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 49 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 50 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 51 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 52 17 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 53 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 54 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 55 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 2 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 3 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 4 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 5 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 6 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 7 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 8 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 9 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 10 2 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 11 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 12 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 13 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 14 3 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 15 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 16 1PY 0.00708 -0.02070 -0.10728 -0.07445 0.07162 17 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 18 4 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 19 1PX 0.05509 0.08621 -0.09387 -0.02393 0.15169 20 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 21 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 22 5 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 23 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 24 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 25 1PZ 0.09465 -0.06607 0.12676 -0.15696 0.06393 26 6 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 27 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 28 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 29 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 30 7 C 1S -0.25428 -0.25342 -0.25984 0.11398 0.14314 31 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 32 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 33 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 34 8 C 1S -0.12151 0.29842 -0.19104 -0.15812 -0.23641 35 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 36 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 37 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 38 9 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 39 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 40 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 41 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 42 10 H 1S 0.14408 -0.12941 -0.11486 0.16650 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0.00000 0.84308 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83930 52 17 C 1S 0.00000 1.12038 53 1PX 0.00000 0.00000 1.10700 54 1PY 0.00000 0.00000 0.00000 1.04192 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.09081 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83723 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85370 2 1PX 1.03372 3 1PY 0.76810 4 1PZ 0.80303 5 1D 0 0.06488 6 1D+1 0.05177 7 1D-1 0.06994 8 1D+2 0.08304 9 1D-2 0.09435 10 2 O 1S 1.88038 11 1PX 1.42523 12 1PY 1.61762 13 1PZ 1.64917 14 3 O 1S 1.88300 15 1PX 1.73934 16 1PY 1.41170 17 1PZ 1.61867 18 4 C 1S 1.10019 19 1PX 0.81678 20 1PY 0.97643 21 1PZ 0.95004 22 5 C 1S 1.10902 23 1PX 0.97873 24 1PY 0.97778 25 1PZ 0.98159 26 6 C 1S 1.08586 27 1PX 0.92592 28 1PY 0.95255 29 1PZ 0.94797 30 7 C 1S 1.13437 31 1PX 1.08974 32 1PY 1.06049 33 1PZ 1.13005 34 8 C 1S 1.10956 35 1PX 0.99174 36 1PY 0.94888 37 1PZ 1.04550 38 9 C 1S 1.12912 39 1PX 1.03394 40 1PY 1.07395 41 1PZ 1.01317 42 10 H 1S 0.85108 43 11 H 1S 0.82108 44 12 H 1S 0.85033 45 13 H 1S 0.83581 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03425 50 15 H 1S 0.84308 51 16 H 1S 0.83930 52 17 C 1S 1.12038 53 1PX 1.10700 54 1PY 1.04192 55 1PZ 1.09081 56 18 H 1S 0.83723 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572395 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.843439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047123 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.912294 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414659 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.095679 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.250174 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851076 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821077 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311785 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 S 1.177460 2 O -0.572395 3 O -0.652713 4 C 0.156561 5 C -0.047123 6 C 0.087706 7 C -0.414659 8 C -0.095679 9 C -0.250174 10 H 0.148924 11 H 0.178923 12 H 0.149671 13 H 0.164195 14 C -0.311785 15 H 0.156917 16 H 0.160702 17 C -0.360114 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177460 2 O -0.572395 3 O -0.652713 4 C 0.305485 5 C -0.047123 6 C 0.087706 7 C -0.235736 8 C 0.053991 9 C -0.085979 14 C 0.005834 17 C -0.036530 APT charges: 1 1 S 1.409615 2 O -0.772970 3 O -0.714674 4 C 0.368576 5 C -0.046814 6 C 0.177798 7 C -0.547228 8 C -0.051666 9 C -0.365460 10 H 0.104675 11 H 0.170821 12 H 0.173206 13 H 0.202666 14 C -0.393364 15 H 0.202104 16 H 0.170109 17 C -0.468797 18 H 0.175469 19 H 0.205941 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.409615 2 O -0.772970 3 O -0.714674 4 C 0.473251 5 C -0.046814 6 C 0.177798 7 C -0.376407 8 C 0.121540 9 C -0.162795 14 C -0.021152 17 C -0.087387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268104124D+02 E-N=-6.337254615625D+02 KE=-3.453672724771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510228 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398326 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194831 34 V 0.041621 -0.142666 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237987 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195067 48 V 0.206949 -0.169116 49 V 0.209804 -0.164206 50 V 0.211839 -0.215103 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672724771D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.808 Approx polarizability: 63.263 7.821 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5086 -0.7667 -0.0881 0.1488 0.2664 0.7427 Low frequencies --- 55.6703 111.0945 177.5278 Diagonal vibrational polarizability: 31.2514163 11.5906037 24.4038691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6703 111.0945 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 2 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 3 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 4 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 5 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 6 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 7 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 8 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 9 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 10 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 11 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 12 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 13 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 14 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 15 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 16 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 17 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 18 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 19 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 4 5 6 A A A Frequencies -- 226.3982 293.3063 302.7519 Red. masses -- 7.0801 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 0.01 0.05 -0.01 2 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 0.06 -0.09 0.15 3 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 0.07 0.05 -0.01 4 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 -0.05 -0.03 0.01 5 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 -0.03 -0.03 -0.01 6 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 -0.05 0.00 7 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 8 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 0.13 -0.06 -0.07 9 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 -0.02 -0.05 0.00 10 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 -0.01 -0.01 -0.03 11 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 -0.05 -0.02 0.03 12 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 0.32 -0.10 -0.13 13 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 -0.01 -0.05 0.01 14 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 0.22 0.09 15 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 -0.27 0.37 0.03 16 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 0.10 0.35 0.25 17 6 -0.01 0.08 -0.09 0.18 -0.01 0.07 -0.13 -0.08 -0.15 18 1 0.06 0.11 -0.21 0.20 0.16 0.16 -0.14 -0.24 -0.26 19 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 -0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4409 363.7082 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 2 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 3 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 4 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 5 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 6 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 7 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 8 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 9 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 10 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 11 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 12 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 13 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 10 11 12 A A A Frequencies -- 445.4349 470.6336 512.2409 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1993 7.9503 10.0215 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.03 -0.05 0.09 0.01 -0.02 -0.04 0.03 0.10 2 8 0.07 0.00 0.05 -0.08 0.06 0.11 -0.05 -0.03 -0.04 3 8 -0.05 0.01 0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.03 4 6 0.01 0.04 0.00 -0.07 -0.02 0.10 0.01 -0.16 -0.05 5 6 -0.15 -0.08 0.17 -0.01 0.05 0.01 0.08 -0.11 0.12 6 6 -0.15 -0.05 0.14 0.08 0.13 -0.12 0.02 0.09 -0.05 7 6 -0.02 0.00 -0.08 -0.01 -0.05 -0.05 0.04 0.10 -0.14 8 6 -0.09 0.03 -0.02 -0.12 -0.05 -0.02 0.00 0.05 -0.21 9 6 0.03 -0.03 -0.04 0.11 -0.17 -0.02 -0.09 -0.08 -0.03 10 1 0.05 0.09 -0.08 -0.07 0.05 0.03 -0.02 -0.10 -0.08 11 1 0.04 0.02 -0.13 -0.01 -0.11 0.02 0.01 0.04 -0.04 12 1 -0.24 0.09 0.03 -0.20 0.02 0.02 0.02 0.13 -0.20 13 1 0.11 -0.04 -0.07 0.44 -0.24 -0.13 -0.24 -0.01 0.19 14 6 -0.01 0.03 -0.05 0.00 -0.01 0.00 0.14 0.00 0.07 15 1 0.23 0.23 -0.39 -0.19 -0.27 0.36 0.02 -0.01 0.14 16 1 -0.12 -0.06 0.09 0.18 0.16 -0.40 0.31 0.14 -0.04 17 6 -0.01 0.07 -0.01 -0.06 0.03 0.02 -0.01 0.05 0.03 18 1 -0.18 -0.05 0.24 -0.09 -0.04 0.03 -0.28 -0.13 0.45 19 1 0.28 0.29 -0.42 -0.18 -0.01 0.13 0.24 0.22 -0.28 13 14 15 A A A Frequencies -- 562.0275 614.5657 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2739 5.1199 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 2 8 0.02 0.05 -0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 3 8 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.10 -0.04 0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 5 6 0.05 -0.03 -0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 6 6 -0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 7 6 -0.14 -0.06 -0.07 0.04 0.10 0.02 -0.02 0.00 0.04 8 6 0.06 -0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 9 6 -0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 10 1 0.13 -0.06 0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 11 1 -0.14 -0.04 -0.08 0.06 0.10 0.00 0.00 0.02 0.02 12 1 0.24 0.02 -0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 13 1 -0.32 -0.02 0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 14 6 0.03 0.02 0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 15 1 -0.12 0.08 0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 1 0.14 0.11 0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 6 -0.06 0.12 0.03 0.03 -0.03 0.00 0.01 0.00 0.00 18 1 0.21 0.48 -0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 19 1 -0.16 -0.16 0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 17 18 A A A Frequencies -- 630.4323 698.0346 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8097 47.3909 3.1265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 2 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 3 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 4 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 5 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 6 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 7 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 8 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 9 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 10 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 11 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 12 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 13 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 15 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 17 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 19 20 21 A A A Frequencies -- 821.3055 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6202 0.8212 IR Inten -- 14.0377 3.1144 15.1177 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.01 -0.01 2 8 0.00 0.00 0.00 0.11 0.02 -0.12 -0.03 -0.03 0.02 3 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.05 -0.10 0.00 0.08 0.07 0.16 0.01 0.11 0.05 5 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 0.03 0.06 0.05 6 6 0.02 0.06 0.05 0.06 -0.08 0.05 -0.02 -0.07 -0.07 7 6 0.07 0.08 0.14 -0.03 0.14 0.06 -0.09 0.04 0.03 8 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 0.05 0.00 -0.06 9 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 0.07 -0.03 -0.03 10 1 0.12 -0.14 0.01 0.05 0.12 0.12 -0.19 0.18 0.05 11 1 0.06 -0.03 0.23 -0.04 0.08 0.12 -0.33 0.07 0.11 12 1 -0.52 0.03 0.12 0.42 0.13 -0.32 -0.41 0.12 0.10 13 1 -0.51 0.06 0.33 0.35 -0.25 0.12 -0.51 0.08 0.08 14 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 0.05 0.03 0.06 15 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 0.24 -0.10 0.09 16 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 -0.06 -0.06 -0.07 17 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 -0.09 -0.05 18 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 0.02 0.13 0.12 19 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 0.27 -0.27 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8299 3.1971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 8 -0.02 -0.03 -0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 0.15 0.09 0.00 0.05 0.01 0.02 0.02 0.00 5 6 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 6 6 -0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 7 6 0.08 0.05 0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 8 6 0.01 -0.02 -0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 9 6 -0.05 -0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 10 1 -0.11 0.15 0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 11 1 0.12 -0.01 0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 12 1 -0.18 -0.05 0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 13 1 0.13 -0.10 -0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 14 6 0.03 -0.12 -0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 15 1 -0.47 0.26 -0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 16 1 0.41 0.20 0.38 0.21 0.09 0.19 0.02 0.01 0.03 17 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 18 1 -0.01 0.18 0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 19 1 0.11 -0.10 0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9519 1042.0022 Red. masses -- 1.3837 3.1414 1.4157 Frc consts -- 0.8642 1.9864 0.9057 IR Inten -- 15.1372 66.3831 132.7963 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 2 8 -0.02 -0.01 0.01 0.20 0.08 -0.08 -0.04 -0.01 0.02 3 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 4 6 0.03 0.01 -0.01 -0.29 -0.08 0.07 0.06 0.01 0.01 5 6 0.01 0.01 -0.02 0.03 0.06 -0.01 0.02 0.01 -0.04 6 6 -0.03 -0.03 0.04 0.02 0.00 0.02 0.00 0.01 -0.01 7 6 -0.01 0.01 0.01 -0.04 -0.06 0.01 0.01 0.01 -0.01 8 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 -0.01 9 6 -0.01 -0.01 0.00 0.05 0.00 -0.01 -0.01 0.02 -0.01 10 1 0.03 -0.01 0.00 -0.45 0.13 -0.01 0.10 -0.11 0.11 11 1 0.05 0.04 -0.06 0.15 -0.06 -0.09 -0.06 -0.03 0.06 12 1 -0.01 0.00 0.00 -0.09 0.04 0.03 0.02 -0.05 -0.03 13 1 0.01 -0.01 -0.04 -0.08 0.11 0.44 0.01 -0.01 -0.12 14 6 -0.03 -0.02 0.04 -0.02 -0.10 0.04 -0.08 -0.05 0.12 15 1 0.10 0.07 -0.13 0.01 0.26 -0.33 0.37 0.26 -0.45 16 1 0.08 0.08 -0.15 0.32 0.20 -0.06 0.28 0.27 -0.52 17 6 0.09 0.07 -0.12 -0.01 -0.02 -0.03 -0.02 -0.02 0.04 18 1 -0.34 -0.30 0.49 -0.03 0.05 0.08 0.10 0.07 -0.16 19 1 -0.34 -0.28 0.50 0.09 -0.10 0.02 0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8702 1074.0079 1091.9266 Red. masses -- 2.0656 2.3434 1.9682 Frc consts -- 1.3697 1.5926 1.3827 IR Inten -- 9.5117 138.7764 118.8323 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 2 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 3 8 0.00 -0.10 0.05 -0.01 0.17 -0.10 0.00 0.15 -0.09 4 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 5 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 6 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 7 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 8 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 9 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 10 1 0.02 -0.44 0.60 0.10 -0.26 0.33 0.11 -0.02 -0.03 11 1 -0.05 -0.35 0.27 0.24 0.34 -0.42 -0.45 -0.43 0.64 12 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 13 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.20 14 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 15 1 0.01 -0.08 0.10 0.10 -0.08 0.08 -0.05 0.01 0.01 16 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 17 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 18 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 19 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 -0.01 -0.08 0.08 31 32 33 A A A Frequencies -- 1118.4906 1145.9329 1195.4810 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2296 IR Inten -- 52.3536 3.5693 6.1158 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 3 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 5 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 6 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 7 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 8 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 10 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 11 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 12 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 13 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 34 35 36 A A A Frequencies -- 1198.6417 1225.2996 1258.0414 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4632 13.9241 41.9383 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 3 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 5 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 6 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 7 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 8 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 9 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 10 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 11 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 12 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 13 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3366 1312.7011 1330.4696 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2461 18.1646 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 5 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 6 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 7 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 8 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 9 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 10 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 11 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 12 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 13 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 19 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8161 1736.9565 1790.8902 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4268 6.4839 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 5 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 6 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 7 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 8 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 10 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 11 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 12 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 13 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 18 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 19 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4507 2705.5041 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9285 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 5 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 11 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 12 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 13 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8799 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8731 75.9154 100.4164 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 10 1 0.03 0.07 0.06 0.01 0.02 0.01 0.00 0.01 0.01 11 1 0.03 0.06 0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 12 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 14 6 0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.25 0.43 0.43 0.05 0.08 0.08 0.00 0.00 0.00 16 1 -0.47 0.54 0.01 -0.08 0.09 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.06 0.02 0.05 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 19 1 0.03 0.07 0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0163 2781.0481 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4950 169.4832 124.2001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 11 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 12 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 13 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 14 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 18 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 19 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.693431611.197701862.17541 X 0.99514 -0.07500 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39582 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.31 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841792 -105.554627 Total V=0 0.104883D+17 16.020704 36.889034 Vib (Bot) 0.235173D-59 -59.628613 -137.299955 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871326D+00 -0.059819 -0.137739 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687759 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412950 -0.950853 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147753 Vib (Bot) 13 0.275993D+00 -0.559103 -1.287381 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233883 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189810 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 0.000027894 -0.000014014 2 8 -0.000019212 -0.000001617 0.000000656 3 8 -0.000002740 -0.000025725 -0.000002215 4 6 0.000015676 0.000003531 0.000016188 5 6 0.000002325 -0.000003242 0.000001046 6 6 0.000008846 -0.000005844 -0.000013339 7 6 0.000001615 0.000008582 0.000015539 8 6 -0.000003598 -0.000006938 0.000001710 9 6 -0.000001509 -0.000006104 -0.000007777 10 1 0.000000754 0.000001275 -0.000002755 11 1 0.000002356 0.000000586 0.000000811 12 1 0.000000842 0.000000516 -0.000000443 13 1 -0.000000985 0.000003386 0.000001090 14 6 0.000002596 0.000000438 0.000005031 15 1 -0.000000917 -0.000000035 -0.000000079 16 1 -0.000003208 -0.000001172 -0.000001971 17 6 -0.000003932 0.000002500 -0.000001089 18 1 0.000000690 0.000000667 0.000000242 19 1 0.000001481 0.000001301 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027894 RMS 0.000007769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024811 RMS 0.000003924 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014293 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R2 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R3 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R4 2.72881 0.00002 0.00000 0.00010 0.00010 2.72892 R5 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R6 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R7 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R8 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R9 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R10 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R11 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R12 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R13 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R14 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R15 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R16 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A2 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A3 1.86874 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A4 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A5 1.89137 0.00000 0.00000 -0.00004 -0.00004 1.89132 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A8 1.89801 0.00000 0.00000 0.00008 0.00008 1.89809 A9 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A10 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A11 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A12 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A13 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A14 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A15 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A16 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A17 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A18 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A19 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A20 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A21 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A22 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A23 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A26 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A27 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A28 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 D2 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D3 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D4 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D5 3.08441 0.00000 0.00000 -0.00006 -0.00006 3.08435 D6 0.92309 0.00000 0.00000 0.00007 0.00007 0.92316 D7 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D8 -1.19476 0.00000 0.00000 0.00011 0.00011 -1.19465 D9 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D10 -1.04267 0.00000 0.00000 -0.00013 -0.00013 -1.04280 D11 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D12 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D13 1.99866 0.00000 0.00000 -0.00014 -0.00014 1.99852 D14 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D15 -2.26453 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D16 -3.14045 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D17 -0.00184 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D18 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D19 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D20 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D21 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D22 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D23 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D24 -0.00240 0.00000 0.00000 0.00013 0.00013 -0.00227 D25 3.12774 0.00000 0.00000 0.00023 0.00023 3.12797 D26 -3.14088 0.00000 0.00000 0.00018 0.00018 -3.14070 D27 -0.01074 0.00000 0.00000 0.00028 0.00028 -0.01046 D28 -0.00815 0.00000 0.00000 0.00008 0.00008 -0.00808 D29 -3.13650 0.00000 0.00000 0.00015 0.00015 -3.13635 D30 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D31 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D32 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D33 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D34 -3.12032 0.00000 0.00000 -0.00008 -0.00008 -3.12040 D35 -2.05072 0.00000 0.00000 -0.00015 -0.00015 -2.05088 D36 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D37 0.03241 0.00000 0.00000 -0.00018 -0.00018 0.03223 D38 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D39 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D40 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D41 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D42 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D43 2.08995 0.00000 0.00000 0.00001 0.00001 2.08997 D44 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D45 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D46 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D47 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D48 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D49 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D50 -3.11209 0.00000 0.00000 0.00001 0.00001 -3.11209 D51 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-7.248085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4559 -DE/DX = 0.0 ! ! R3 R(1,7) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,4) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5145 -DE/DX = 0.0 ! ! R7 R(4,10) 1.1084 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4844 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3333 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5099 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3353 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4929 -DE/DX = 0.0 ! ! R13 R(7,11) 1.1045 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3426 -DE/DX = 0.0 ! ! R15 R(8,12) 1.083 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2818 -DE/DX = 0.0 ! ! A2 A(2,1,7) 96.9288 -DE/DX = 0.0 ! ! A3 A(3,1,7) 107.0712 -DE/DX = 0.0 ! ! A4 A(1,2,4) 116.5648 -DE/DX = 0.0 ! ! A5 A(2,4,5) 108.3674 -DE/DX = 0.0 ! ! A6 A(2,4,9) 106.7967 -DE/DX = 0.0 ! ! A7 A(2,4,10) 103.3239 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.7478 -DE/DX = 0.0 ! ! A9 A(5,4,10) 114.3285 -DE/DX = 0.0 ! ! A10 A(9,4,10) 114.714 -DE/DX = 0.0 ! ! A11 A(4,5,6) 112.3607 -DE/DX = 0.0 ! ! A12 A(4,5,14) 122.0536 -DE/DX = 0.0 ! ! A13 A(6,5,14) 125.5855 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.3586 -DE/DX = 0.0 ! ! A15 A(5,6,17) 125.0336 -DE/DX = 0.0 ! ! A16 A(7,6,17) 122.6044 -DE/DX = 0.0 ! ! A17 A(1,7,6) 104.0188 -DE/DX = 0.0 ! ! A18 A(1,7,8) 104.822 -DE/DX = 0.0 ! ! A19 A(1,7,11) 110.0632 -DE/DX = 0.0 ! ! A20 A(6,7,8) 110.1547 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.0137 -DE/DX = 0.0 ! ! A22 A(8,7,11) 113.98 -DE/DX = 0.0 ! ! A23 A(7,8,9) 116.1032 -DE/DX = 0.0 ! ! A24 A(7,8,12) 118.6726 -DE/DX = 0.0 ! ! A25 A(9,8,12) 125.2231 -DE/DX = 0.0 ! ! A26 A(4,9,8) 114.9745 -DE/DX = 0.0 ! ! A27 A(4,9,13) 119.0238 -DE/DX = 0.0 ! ! A28 A(8,9,13) 125.9837 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.3897 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0465 -DE/DX = 0.0 ! ! A32 A(6,17,18) 123.4198 -DE/DX = 0.0 ! ! A33 A(6,17,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -107.835 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 3.5539 -DE/DX = 0.0 ! ! D3 D(2,1,7,6) -61.9325 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 53.7527 -DE/DX = 0.0 ! ! D5 D(2,1,7,11) 176.7236 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) 52.8892 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 168.5744 -DE/DX = 0.0 ! ! D8 D(3,1,7,11) -68.4547 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 57.2582 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) -59.7406 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 178.9077 -DE/DX = 0.0 ! ! D12 D(2,4,5,6) -65.3139 -DE/DX = 0.0 ! ! D13 D(2,4,5,14) 114.5151 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 50.4232 -DE/DX = 0.0 ! ! D15 D(9,4,5,14) -129.7478 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -179.9343 -DE/DX = 0.0 ! ! D17 D(10,4,5,14) -0.1054 -DE/DX = 0.0 ! ! D18 D(2,4,9,8) 63.5596 -DE/DX = 0.0 ! ! D19 D(2,4,9,13) -114.9856 -DE/DX = 0.0 ! ! D20 D(5,4,9,8) -53.1871 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) 128.2677 -DE/DX = 0.0 ! ! D22 D(10,4,9,8) 177.3835 -DE/DX = 0.0 ! ! D23 D(10,4,9,13) -1.1617 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -0.1375 -DE/DX = 0.0 ! ! D25 D(4,5,6,17) 179.2063 -DE/DX = 0.0 ! ! D26 D(14,5,6,7) -179.9592 -DE/DX = 0.0 ! ! D27 D(14,5,6,17) -0.6155 -DE/DX = 0.0 ! ! D28 D(4,5,14,15) -0.4672 -DE/DX = 0.0 ! ! D29 D(4,5,14,16) -179.7084 -DE/DX = 0.0 ! ! D30 D(6,5,14,15) 179.3383 -DE/DX = 0.0 ! ! D31 D(6,5,14,16) 0.0971 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 61.8643 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -50.0061 -DE/DX = 0.0 ! ! D34 D(5,6,7,11) -178.781 -DE/DX = 0.0 ! ! D35 D(17,6,7,1) -117.4978 -DE/DX = 0.0 ! ! D36 D(17,6,7,8) 130.6318 -DE/DX = 0.0 ! ! D37 D(17,6,7,11) 1.8569 -DE/DX = 0.0 ! ! D38 D(5,6,17,18) -0.5218 -DE/DX = 0.0 ! ! D39 D(5,6,17,19) -179.4311 -DE/DX = 0.0 ! ! D40 D(7,6,17,18) 178.7577 -DE/DX = 0.0 ! ! D41 D(7,6,17,19) -0.1516 -DE/DX = 0.0 ! ! D42 D(1,7,8,9) -60.6177 -DE/DX = 0.0 ! ! D43 D(1,7,8,12) 119.7456 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 50.7314 -DE/DX = 0.0 ! ! D45 D(6,7,8,12) -128.9054 -DE/DX = 0.0 ! ! D46 D(11,7,8,9) 178.9784 -DE/DX = 0.0 ! ! D47 D(11,7,8,12) -0.6584 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 2.0802 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) -179.4919 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -178.3099 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 16:07:36 2018.