Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3368. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex1_ts_vibrations.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 C 0.32051 0.65934 0. H -0.20725 1.21509 0.76489 H 0.4839 1.21179 -0.91745 C 0.3212 -0.72242 -0.00015 H -0.20607 -1.27888 0.76455 H 0.48523 -1.27448 -0.91772 C 3.03786 -0.73595 -0.03113 H 3.62427 -1.25302 -0.79017 C 3.03721 0.67515 -0.03119 H 3.62312 1.19271 -0.79028 C 2.15634 1.37948 0.76366 C 2.1576 -1.44101 0.76371 H 2.04217 2.44984 0.65485 H 1.84107 1.00932 1.73425 H 1.84189 -1.07109 1.73423 H 2.04442 -2.51148 0.65495 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 estimate D2E/DX2 ! ! R2 R(1,3) 1.0833 estimate D2E/DX2 ! ! R3 R(1,4) 1.3818 estimate D2E/DX2 ! ! R4 R(1,11) 2.1147 estimate D2E/DX2 ! ! R5 R(4,5) 1.0828 estimate D2E/DX2 ! ! R6 R(4,6) 1.0833 estimate D2E/DX2 ! ! R7 R(4,12) 2.1148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0897 estimate D2E/DX2 ! ! R9 R(7,9) 1.4111 estimate D2E/DX2 ! ! R10 R(7,12) 1.3798 estimate D2E/DX2 ! ! R11 R(9,10) 1.0897 estimate D2E/DX2 ! ! R12 R(9,11) 1.3798 estimate D2E/DX2 ! ! R13 R(11,13) 1.0819 estimate D2E/DX2 ! ! R14 R(11,14) 1.0856 estimate D2E/DX2 ! ! R15 R(12,15) 1.0856 estimate D2E/DX2 ! ! R16 R(12,16) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2057 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.9022 estimate D2E/DX2 ! ! A3 A(2,1,11) 89.6132 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.6494 estimate D2E/DX2 ! ! A5 A(3,1,11) 90.0709 estimate D2E/DX2 ! ! A6 A(4,1,11) 109.8854 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.9035 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.648 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.8886 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.2057 estimate D2E/DX2 ! ! A11 A(5,4,12) 89.6066 estimate D2E/DX2 ! ! A12 A(6,4,12) 90.0744 estimate D2E/DX2 ! ! A13 A(8,7,9) 118.3422 estimate D2E/DX2 ! ! A14 A(8,7,12) 120.1411 estimate D2E/DX2 ! ! A15 A(9,7,12) 120.7125 estimate D2E/DX2 ! ! A16 A(7,9,10) 118.3428 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.7124 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.1412 estimate D2E/DX2 ! ! A19 A(1,11,9) 99.925 estimate D2E/DX2 ! ! A20 A(1,11,13) 102.0624 estimate D2E/DX2 ! ! A21 A(1,11,14) 87.4001 estimate D2E/DX2 ! ! A22 A(9,11,13) 120.9597 estimate D2E/DX2 ! ! A23 A(9,11,14) 121.7633 estimate D2E/DX2 ! ! A24 A(13,11,14) 113.3664 estimate D2E/DX2 ! ! A25 A(4,12,7) 99.9209 estimate D2E/DX2 ! ! A26 A(4,12,15) 87.3972 estimate D2E/DX2 ! ! A27 A(4,12,16) 102.0667 estimate D2E/DX2 ! ! A28 A(7,12,15) 121.7652 estimate D2E/DX2 ! ! A29 A(7,12,16) 120.9591 estimate D2E/DX2 ! ! A30 A(15,12,16) 113.3663 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0056 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 155.5262 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -102.0017 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -155.5154 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0052 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 102.4773 estimate D2E/DX2 ! ! D7 D(11,1,4,5) 102.0184 estimate D2E/DX2 ! ! D8 D(11,1,4,6) -102.461 estimate D2E/DX2 ! ! D9 D(11,1,4,12) 0.0111 estimate D2E/DX2 ! ! D10 D(2,1,11,9) 175.0008 estimate D2E/DX2 ! ! D11 D(2,1,11,13) -60.1488 estimate D2E/DX2 ! ! D12 D(2,1,11,14) 53.1969 estimate D2E/DX2 ! ! D13 D(3,1,11,9) -70.7933 estimate D2E/DX2 ! ! D14 D(3,1,11,13) 54.057 estimate D2E/DX2 ! ! D15 D(3,1,11,14) 167.4027 estimate D2E/DX2 ! ! D16 D(4,1,11,9) 52.0644 estimate D2E/DX2 ! ! D17 D(4,1,11,13) 176.9147 estimate D2E/DX2 ! ! D18 D(4,1,11,14) -69.7395 estimate D2E/DX2 ! ! D19 D(1,4,12,7) -52.0826 estimate D2E/DX2 ! ! D20 D(1,4,12,15) 69.7225 estimate D2E/DX2 ! ! D21 D(1,4,12,16) -176.9323 estimate D2E/DX2 ! ! D22 D(5,4,12,7) -175.0184 estimate D2E/DX2 ! ! D23 D(5,4,12,15) -53.2133 estimate D2E/DX2 ! ! D24 D(5,4,12,16) 60.1319 estimate D2E/DX2 ! ! D25 D(6,4,12,7) 70.7758 estimate D2E/DX2 ! ! D26 D(6,4,12,15) -167.4191 estimate D2E/DX2 ! ! D27 D(6,4,12,16) -54.0739 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 0.0009 estimate D2E/DX2 ! ! D29 D(8,7,9,11) 169.7494 estimate D2E/DX2 ! ! D30 D(12,7,9,10) -169.7444 estimate D2E/DX2 ! ! D31 D(12,7,9,11) 0.0042 estimate D2E/DX2 ! ! D32 D(8,7,12,4) -109.9345 estimate D2E/DX2 ! ! D33 D(8,7,12,15) 156.9657 estimate D2E/DX2 ! ! D34 D(8,7,12,16) 0.7 estimate D2E/DX2 ! ! D35 D(9,7,12,4) 59.6269 estimate D2E/DX2 ! ! D36 D(9,7,12,15) -33.4729 estimate D2E/DX2 ! ! D37 D(9,7,12,16) 170.2614 estimate D2E/DX2 ! ! D38 D(7,9,11,1) -59.6315 estimate D2E/DX2 ! ! D39 D(7,9,11,13) -170.2637 estimate D2E/DX2 ! ! D40 D(7,9,11,14) 33.4739 estimate D2E/DX2 ! ! D41 D(10,9,11,1) 109.9333 estimate D2E/DX2 ! ! D42 D(10,9,11,13) -0.6989 estimate D2E/DX2 ! ! D43 D(10,9,11,14) -156.9613 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320513 0.659341 0.000000 2 1 0 -0.207248 1.215089 0.764892 3 1 0 0.483901 1.211789 -0.917451 4 6 0 0.321204 -0.722419 -0.000152 5 1 0 -0.206065 -1.278881 0.764551 6 1 0 0.485230 -1.274477 -0.917722 7 6 0 3.037864 -0.735949 -0.031132 8 1 0 3.624273 -1.253016 -0.790174 9 6 0 3.037210 0.675154 -0.031193 10 1 0 3.623123 1.192707 -0.790283 11 6 0 2.156337 1.379476 0.763663 12 6 0 2.157600 -1.441011 0.763709 13 1 0 2.042173 2.449840 0.654854 14 1 0 1.841070 1.009323 1.734249 15 1 0 1.841887 -1.071092 1.734231 16 1 0 2.044418 -2.511483 0.654949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149076 2.493970 3.083605 1.082790 0.000000 6 H 2.146858 3.083611 2.486266 1.083332 1.818777 7 C 3.054799 3.869232 3.331962 2.716870 3.383927 8 H 3.898245 4.815633 3.994171 3.437431 4.133924 9 C 2.716922 3.384049 2.755507 3.054646 3.869146 10 H 3.437479 4.134104 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556375 12 C 2.893029 3.556315 3.558780 2.114760 2.369219 13 H 2.568819 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275426 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141707 1.089669 0.000000 9 C 3.331606 1.411103 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089666 0.000000 11 C 3.558528 2.425657 3.391056 1.379784 2.145016 12 C 2.377344 1.379764 2.145000 2.425642 3.391035 13 H 4.332159 3.407525 4.278117 2.147154 2.483588 14 H 3.753265 2.755877 3.830235 2.158519 3.095578 15 H 2.985756 2.158515 3.095580 2.755884 3.830243 16 H 2.536641 2.147129 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081920 3.894085 0.000000 14 H 1.085561 2.654482 1.811250 0.000000 15 H 2.654461 1.085554 3.688107 2.080415 0.000000 16 H 3.894086 1.081919 4.961324 3.688131 1.811241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -1.456817 0.690267 -0.253945 2 1 0 -1.984578 1.246014 0.510947 3 1 0 -1.293429 1.242715 -1.171396 4 6 0 -1.456124 -0.691493 -0.254097 5 1 0 -1.983393 -1.247956 0.510606 6 1 0 -1.292098 -1.243551 -1.171667 7 6 0 1.260536 -0.705021 -0.285077 8 1 0 1.846945 -1.222087 -1.044119 9 6 0 1.259880 0.706082 -0.285138 10 1 0 1.845793 1.223636 -1.044228 11 6 0 0.379007 1.410403 0.509718 12 6 0 0.380272 -1.410084 0.509764 13 1 0 0.264842 2.480767 0.400909 14 1 0 0.063740 1.040250 1.480304 15 1 0 0.064559 -1.040165 1.480286 16 1 0 0.267091 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991445 3.8661992 2.4556841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752984276327 1.304415286762 -0.479886338492 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 H2 Shell 2 S 6 bf 5 - 5 -3.750308975675 2.354625907556 0.965550062744 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 H3 Shell 3 S 6 bf 6 - 6 -2.444226643042 2.348390987463 -2.213617468834 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 C4 Shell 4 SP 6 bf 7 - 10 -2.751676124194 -1.306732693438 -0.480173576864 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 H5 Shell 5 S 6 bf 11 - 11 -3.748069185609 -2.358294374062 0.964905666132 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 H6 Shell 6 S 6 bf 12 - 12 -2.441710966071 -2.349970843779 -2.214129584616 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 C7 Shell 7 SP 6 bf 13 - 16 2.382067294993 -1.332296065008 -0.538717292461 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 H8 Shell 8 S 6 bf 17 - 17 3.490220586758 -2.309410089454 -1.973098795818 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 C9 Shell 9 SP 6 bf 18 - 21 2.380829012793 1.334302149171 -0.538832565755 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 22 - 22 3.488043239758 2.312336575487 -1.973304775967 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 C11 Shell 11 SP 6 bf 23 - 26 0.716219086379 2.665276339534 0.963227589326 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 C12 Shell 12 SP 6 bf 27 - 30 0.718610610177 -2.664671649679 0.963314516728 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 H13 Shell 13 S 6 bf 31 - 31 0.500478570679 4.687970967757 0.757608378533 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 H14 Shell 14 S 6 bf 32 - 32 0.120451427541 1.965788005770 2.797369317739 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 H15 Shell 15 S 6 bf 33 - 33 0.121998874085 -1.965626585585 2.797335302669 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 34 - 34 0.504729448653 -4.687570755205 0.757787902516 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471211367 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860181824 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0054 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50620 0.11930 -0.12798 0.40901 2 1PX 0.04596 -0.04477 0.03279 0.05734 -0.03709 3 1PY -0.06284 -0.14403 0.08520 0.08318 0.27842 4 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00316 5 2 H 1S 0.11320 0.21069 0.07930 -0.01903 0.28971 6 3 H 1S 0.11892 0.19664 0.08206 -0.05939 0.27196 7 4 C 1S 0.27704 0.50617 -0.11941 -0.12803 -0.40900 8 1PX 0.04590 -0.04492 -0.03285 0.05741 0.03680 9 1PY 0.06287 0.14401 0.08514 -0.08310 0.27846 10 1PZ 0.01257 -0.00508 -0.01092 0.06219 0.00322 11 5 H 1S 0.11321 0.21068 -0.07936 -0.01905 -0.28971 12 6 H 1S 0.11893 0.19662 -0.08209 -0.05944 -0.27195 13 7 C 1S 0.42078 -0.30405 -0.28779 -0.26961 0.18321 14 1PX -0.08922 -0.01581 0.08302 -0.14979 0.01610 15 1PY 0.06847 -0.06942 0.20470 -0.20401 -0.12112 16 1PZ 0.05900 -0.01162 -0.06470 0.17740 0.00870 17 8 H 1S 0.13872 -0.12364 -0.13517 -0.18305 0.11912 18 9 C 1S 0.42076 -0.30398 0.28789 -0.26963 -0.18317 19 1PX -0.08914 -0.01589 -0.08319 -0.14997 -0.01596 20 1PY -0.06856 0.06946 0.20461 0.20388 -0.12115 21 1PZ 0.05900 -0.01161 0.06470 0.17738 -0.00872 22 10 H 1S 0.13872 -0.12361 0.13521 -0.18306 -0.11909 23 11 C 1S 0.34935 -0.08925 0.47060 0.36867 -0.04136 24 1PX 0.04151 -0.11784 0.05604 -0.05851 -0.16478 25 1PY -0.09844 0.03977 0.01114 0.08492 0.02300 26 1PZ -0.05784 0.03546 -0.05757 0.12103 0.05068 27 12 C 1S 0.34937 -0.08937 -0.47056 0.36868 0.04132 28 1PX 0.04143 -0.11782 -0.05602 -0.05843 0.16477 29 1PY 0.09848 -0.03987 0.01111 -0.08496 0.02314 30 1PZ -0.05785 0.03548 0.05756 0.12103 -0.05068 31 13 H 1S 0.12144 -0.01626 0.22681 0.21652 0.00734 32 14 H 1S 0.16153 -0.00774 0.17525 0.23629 0.03394 33 15 H 1S 0.16154 -0.00777 -0.17523 0.23629 -0.03397 34 16 H 1S 0.12145 -0.01632 -0.22680 0.21652 -0.00735 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14378 -0.01034 -0.00305 -0.02074 0.02208 2 1PX -0.03189 0.00564 -0.20023 0.10976 0.11595 3 1PY 0.09363 -0.09573 0.04450 0.19081 -0.56135 4 1PZ -0.04968 0.13626 0.42618 -0.22201 -0.02993 5 2 H 1S 0.07766 0.02117 0.28216 -0.07459 -0.25519 6 3 H 1S 0.12471 -0.11913 -0.24209 0.19872 -0.17010 7 4 C 1S -0.14378 -0.01035 -0.00304 -0.02074 0.02208 8 1PX 0.03176 0.00556 -0.20021 0.10995 0.11539 9 1PY 0.09367 0.09571 -0.04481 -0.19065 0.56147 10 1PZ 0.04975 0.13626 0.42616 -0.22203 -0.02983 11 5 H 1S -0.07763 0.02115 0.28217 -0.07458 -0.25521 12 6 H 1S -0.12475 -0.11912 -0.24209 0.19872 -0.17007 13 7 C 1S -0.28060 -0.00136 0.02507 -0.01990 -0.01978 14 1PX -0.07053 -0.13036 0.20764 0.18636 0.14033 15 1PY 0.16662 0.29718 0.03810 0.28617 -0.05527 16 1PZ 0.11740 0.23163 -0.13232 -0.16014 -0.07085 17 8 H 1S -0.25961 -0.24391 0.13831 0.04723 0.10226 18 9 C 1S 0.28062 -0.00139 0.02505 -0.01990 -0.01977 19 1PX 0.07038 -0.13009 0.20766 0.18663 0.14020 20 1PY 0.16665 -0.29729 -0.03793 -0.28601 0.05539 21 1PZ -0.11742 0.23167 -0.13229 -0.16013 -0.07078 22 10 H 1S 0.25962 -0.24393 0.13828 0.04723 0.10219 23 11 C 1S -0.23981 -0.06010 -0.00921 -0.00423 0.02879 24 1PX 0.14992 -0.01533 -0.08313 -0.24091 -0.00971 25 1PY -0.11912 -0.34623 0.09868 0.04809 0.04894 26 1PZ -0.25302 0.15537 0.15885 0.30684 0.14784 27 12 C 1S 0.23980 -0.06011 -0.00924 -0.00421 0.02876 28 1PX -0.14985 -0.01565 -0.08307 -0.24089 -0.00969 29 1PY -0.11923 0.34624 -0.09875 -0.04825 -0.04912 30 1PZ 0.25304 0.15533 0.15880 0.30686 0.14783 31 13 H 1S -0.18743 -0.26313 0.05771 0.03528 0.03382 32 14 H 1S -0.24392 0.14806 0.10465 0.23685 0.10529 33 15 H 1S 0.24393 0.14805 0.10461 0.23689 0.10524 34 16 H 1S 0.18742 -0.26314 0.05771 0.03525 0.03395 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02235 0.01004 -0.00108 0.00357 -0.00033 2 1PX 0.00029 -0.30315 -0.11937 -0.16835 0.15857 3 1PY -0.00364 0.03407 -0.00188 -0.10872 -0.00085 4 1PZ -0.04543 -0.18978 0.26968 -0.04935 -0.37576 5 2 H 1S -0.03500 0.02483 0.20546 -0.00888 -0.28240 6 3 H 1S 0.02441 0.09188 -0.19971 -0.03127 0.27943 7 4 C 1S 0.02236 0.01005 0.00110 0.00358 0.00033 8 1PX -0.00024 -0.30331 0.11897 -0.16849 -0.15851 9 1PY -0.00342 -0.03433 -0.00179 0.10856 -0.00109 10 1PZ 0.04548 -0.18933 -0.26997 -0.04924 0.37578 11 5 H 1S 0.03492 0.02519 -0.20542 -0.00880 0.28238 12 6 H 1S -0.02452 0.09153 0.19987 -0.03134 -0.27944 13 7 C 1S 0.06366 0.02314 -0.06557 0.04695 -0.02029 14 1PX -0.14278 0.28491 -0.25095 0.04212 -0.14719 15 1PY 0.00399 -0.18471 0.02510 0.38710 -0.00551 16 1PZ 0.20132 0.27604 0.20687 0.19848 0.13750 17 8 H 1S -0.12694 0.05467 -0.27253 -0.22255 -0.16186 18 9 C 1S -0.06367 0.02303 0.06558 0.04697 0.02027 19 1PX 0.14280 0.28437 0.25137 0.04262 0.14713 20 1PY 0.00413 0.18496 0.02571 -0.38705 -0.00525 21 1PZ -0.20137 0.27631 -0.20650 0.19839 -0.13764 22 10 H 1S 0.12698 0.05427 0.27268 -0.22241 0.16195 23 11 C 1S -0.05074 -0.00699 -0.05268 0.00572 -0.01051 24 1PX -0.08772 0.31303 -0.11355 0.07407 -0.10599 25 1PY 0.48466 -0.04620 -0.01154 0.32993 -0.05703 26 1PZ -0.11759 0.22602 0.29492 -0.03725 0.23677 27 12 C 1S 0.05075 -0.00706 0.05267 0.00574 0.01051 28 1PX 0.08726 0.31281 0.11406 0.07444 0.10597 29 1PY 0.48473 0.04655 -0.01132 -0.32989 -0.05679 30 1PZ 0.11759 0.22649 -0.29452 -0.03741 -0.23676 31 13 H 1S 0.34735 -0.08491 -0.05391 0.26967 -0.06263 32 14 H 1S -0.18668 0.09111 0.20057 -0.15842 0.18455 33 15 H 1S 0.18669 0.09142 -0.20037 -0.15855 -0.18448 34 16 H 1S -0.34734 -0.08501 0.05371 0.26970 0.06251 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02543 0.07516 0.04534 0.07011 -0.05848 2 1PX 0.21886 0.47687 0.21398 0.48717 -0.34846 3 1PY -0.02241 0.10025 0.04223 0.07051 -0.05646 4 1PZ 0.10931 0.18558 0.09080 0.19702 -0.14647 5 2 H 1S -0.05215 0.01017 0.04855 -0.04304 -0.00081 6 3 H 1S -0.07563 0.02365 0.04276 -0.03127 0.00195 7 4 C 1S 0.02570 0.07507 0.04537 -0.07010 0.05847 8 1PX -0.21705 0.47776 0.21423 -0.48715 0.34848 9 1PY -0.02300 -0.09973 -0.04206 0.07005 -0.05615 10 1PZ -0.10861 0.18602 0.09091 -0.19701 0.14649 11 5 H 1S 0.05221 0.01000 0.04855 0.04307 0.00079 12 6 H 1S 0.07571 0.02335 0.04272 0.03127 -0.00194 13 7 C 1S -0.00047 0.00637 -0.00425 -0.01677 -0.05368 14 1PX 0.20725 0.34141 -0.22886 -0.34369 -0.30369 15 1PY -0.03521 -0.02159 0.04723 0.00912 0.00274 16 1PZ 0.25468 0.29615 -0.20898 -0.29254 -0.29853 17 8 H 1S -0.05374 -0.00656 -0.03355 0.01096 0.00101 18 9 C 1S 0.00050 0.00636 -0.00425 0.01677 0.05366 19 1PX -0.20594 0.34219 -0.22895 0.34359 0.30371 20 1PY -0.03534 0.02207 -0.04746 0.00944 0.00304 21 1PZ -0.25356 0.29709 -0.20908 0.29244 0.29852 22 10 H 1S 0.05372 -0.00674 -0.03355 -0.01098 -0.00100 23 11 C 1S 0.05745 -0.04458 -0.08129 -0.01822 0.04926 24 1PX -0.46788 0.03608 0.47977 -0.03013 -0.34794 25 1PY -0.16020 0.03856 0.14490 0.00644 -0.09837 26 1PZ -0.26445 -0.04201 0.28361 -0.02146 -0.17990 27 12 C 1S -0.05761 -0.04435 -0.08129 0.01819 -0.04925 28 1PX 0.46814 0.03437 0.47987 0.03034 0.34800 29 1PY -0.15990 -0.03794 -0.14445 0.00641 -0.09803 30 1PZ 0.26434 -0.04300 0.28366 0.02159 0.17992 31 13 H 1S -0.04130 0.00879 0.00709 -0.00186 0.02128 32 14 H 1S 0.00643 -0.09706 0.01204 -0.07275 -0.01734 33 15 H 1S -0.00680 -0.09703 0.01201 0.07275 0.01733 34 16 H 1S 0.04133 0.00865 0.00709 0.00185 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20509 -0.02550 0.01621 2 1PX -0.00024 0.01142 -0.06895 0.17197 0.00047 3 1PY 0.02359 0.00189 0.62752 -0.01937 0.01622 4 1PZ -0.00049 -0.00453 -0.02482 -0.39941 -0.04769 5 2 H 1S -0.00908 0.00537 -0.16665 0.41194 0.02795 6 3 H 1S -0.00329 -0.00747 -0.16562 -0.36623 -0.06334 7 4 C 1S 0.01088 0.00309 0.20524 -0.02434 0.01621 8 1PX 0.00022 0.01143 0.06733 0.17239 0.00051 9 1PY 0.02359 -0.00183 0.62746 0.02324 -0.01619 10 1PZ 0.00049 -0.00454 0.02726 -0.39920 -0.04770 11 5 H 1S 0.00907 0.00539 0.16426 0.41288 0.02796 12 6 H 1S 0.00328 -0.00746 0.16772 -0.36525 -0.06333 13 7 C 1S 0.14341 0.07212 -0.00629 0.02408 -0.24188 14 1PX 0.05688 -0.29665 0.00664 -0.00115 0.07213 15 1PY 0.56925 -0.06243 -0.03697 -0.01735 0.15072 16 1PZ -0.04739 0.29519 0.00633 0.00460 -0.06965 17 8 H 1S 0.11078 0.31074 -0.01446 -0.02081 0.16610 18 9 C 1S -0.14340 0.07219 0.00616 0.02409 -0.24210 19 1PX -0.05744 -0.29670 -0.00658 -0.00118 0.07244 20 1PY 0.56921 0.06212 -0.03707 0.01712 -0.15069 21 1PZ 0.04738 0.29521 -0.00637 0.00455 -0.06978 22 10 H 1S -0.11074 0.31072 0.01454 -0.02073 0.16611 23 11 C 1S -0.03957 -0.14403 0.02926 -0.01857 0.14547 24 1PX -0.13015 -0.22024 0.00111 -0.00920 0.10963 25 1PY 0.22586 0.08916 0.00182 0.03997 -0.40395 26 1PZ 0.02706 0.31194 0.00554 -0.01830 0.07981 27 12 C 1S 0.03955 -0.14401 -0.02915 -0.01876 0.14532 28 1PX 0.12992 -0.22017 -0.00105 -0.00918 0.10909 29 1PY 0.22597 -0.08936 0.00204 -0.03996 0.40403 30 1PZ -0.02702 0.31190 -0.00546 -0.01830 0.08001 31 13 H 1S -0.24690 0.04559 -0.02651 -0.02831 0.29815 32 14 H 1S 0.07518 -0.20589 -0.01963 0.03857 -0.28603 33 15 H 1S -0.07520 -0.20587 0.01944 0.03866 -0.28615 34 16 H 1S 0.24692 0.04554 0.02666 -0.02814 0.29825 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.00715 -0.08898 0.09923 0.47080 0.02678 2 1PX -0.01920 0.03848 -0.02253 -0.13195 0.00499 3 1PY -0.00771 0.02378 0.06789 -0.03113 -0.04025 4 1PZ -0.00272 -0.01451 -0.01958 0.06231 -0.02912 5 2 H 1S -0.00313 0.07166 -0.07823 -0.40773 0.02322 6 3 H 1S -0.00436 0.03597 -0.10354 -0.25305 -0.01884 7 4 C 1S -0.00716 0.08895 0.09915 -0.47078 -0.02677 8 1PX 0.01919 -0.03850 -0.02246 0.13198 -0.00496 9 1PY -0.00767 0.02375 -0.06792 -0.03101 -0.04027 10 1PZ 0.00279 0.01452 -0.01956 -0.06230 0.02912 11 5 H 1S 0.00309 -0.07165 -0.07820 0.40770 -0.02325 12 6 H 1S 0.00444 -0.03594 -0.10345 0.25304 0.01883 13 7 C 1S 0.35233 -0.34026 -0.00633 -0.07376 -0.15138 14 1PX -0.24866 -0.13163 0.05826 -0.04253 0.07877 15 1PY -0.03132 -0.05536 0.03317 0.00471 -0.28445 16 1PZ 0.17397 0.15569 -0.08049 0.07037 -0.10163 17 8 H 1S -0.04827 0.39981 -0.05171 0.11421 -0.11030 18 9 C 1S -0.35220 0.34023 -0.00617 0.07378 0.15142 19 1PX 0.24859 0.13166 0.05833 0.04252 -0.07850 20 1PY -0.03102 -0.05526 -0.03316 0.00477 -0.28448 21 1PZ -0.17389 -0.15565 -0.08056 -0.07037 0.10165 22 10 H 1S 0.04824 -0.39977 -0.05188 -0.11423 0.11026 23 11 C 1S 0.21333 -0.16689 0.39965 0.00826 0.18658 24 1PX 0.23194 0.01931 -0.04593 0.01075 -0.05105 25 1PY -0.03848 0.11582 0.14271 0.01537 0.36972 26 1PZ -0.34143 -0.15126 0.14481 0.01118 -0.00777 27 12 C 1S -0.21341 0.16677 0.39967 -0.00837 -0.18663 28 1PX -0.23202 -0.01940 -0.04580 -0.01075 0.05070 29 1PY -0.03896 0.11584 -0.14267 0.01539 0.36980 30 1PZ 0.34138 0.15115 0.14482 -0.01121 0.00777 31 13 H 1S -0.14865 -0.00138 -0.38447 -0.00010 -0.43421 32 14 H 1S 0.20149 0.31422 -0.32116 0.00308 -0.02468 33 15 H 1S -0.20134 -0.31408 -0.32122 -0.00300 0.02469 34 16 H 1S 0.14842 0.00148 -0.38443 0.00020 0.43428 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04503 -0.10797 -0.35908 -0.06475 2 1PX 0.00379 -0.16395 0.05257 -0.01037 3 1PY -0.03319 0.00486 -0.27292 -0.01617 4 1PZ 0.00743 0.45121 0.04697 -0.00113 5 2 H 1S 0.04081 -0.27072 0.33170 0.05591 6 3 H 1S 0.04556 0.42670 0.37377 0.05667 7 4 C 1S -0.04508 0.10719 -0.35935 0.06479 8 1PX 0.00375 0.16410 0.05195 0.01038 9 1PY 0.03319 0.00572 0.27296 -0.01620 10 1PZ 0.00748 -0.45112 0.04801 0.00111 11 5 H 1S 0.04082 0.27146 0.33115 -0.05596 12 6 H 1S 0.04563 -0.42591 0.37471 -0.05672 13 7 C 1S -0.29821 -0.01264 0.01755 -0.06274 14 1PX -0.06818 0.01036 0.03851 -0.19800 15 1PY 0.24341 -0.02369 -0.01491 0.05198 16 1PZ 0.12820 -0.01402 -0.02861 0.26128 17 8 H 1S 0.39639 -0.01096 -0.05126 0.28374 18 9 C 1S -0.29819 0.01265 0.01757 0.06276 19 1PX -0.06799 -0.01025 0.03854 0.19794 20 1PY -0.24349 -0.02369 0.01499 0.05216 21 1PZ 0.12824 0.01396 -0.02868 -0.26129 22 10 H 1S 0.39642 0.01088 -0.05135 -0.28376 23 11 C 1S 0.09241 -0.00104 0.10173 0.31164 24 1PX 0.12653 -0.00470 -0.04618 -0.02341 25 1PY 0.14330 0.02436 -0.01131 -0.08963 26 1PZ -0.22870 -0.01037 0.05693 0.17360 27 12 C 1S 0.09237 0.00131 0.10168 -0.31170 28 1PX 0.12671 0.00458 -0.04619 0.02352 29 1PY -0.14316 0.02436 0.01123 -0.08963 30 1PZ -0.22874 0.01047 0.05687 -0.17360 31 13 H 1S -0.19919 -0.02445 -0.06165 -0.10418 32 14 H 1S 0.17197 0.01582 -0.12837 -0.38436 33 15 H 1S 0.17205 -0.01610 -0.12829 0.38441 34 16 H 1S -0.19914 0.02425 -0.06166 0.10421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01115 1.02286 3 1PY 0.05837 -0.00965 1.02275 4 1PZ -0.00607 -0.03901 -0.00818 1.11572 5 2 H 1S 0.55473 -0.38402 0.39834 0.59523 0.86255 6 3 H 1S 0.55445 0.14413 0.39667 -0.69507 -0.01059 7 4 C 1S 0.30557 0.07421 -0.49429 0.03022 -0.00971 8 1PX 0.07372 0.66167 0.05241 0.22472 -0.01901 9 1PY 0.49436 -0.05115 -0.64642 -0.02007 -0.01501 10 1PZ 0.03034 0.22472 0.02010 0.19352 -0.01897 11 5 H 1S -0.00971 -0.01903 0.01500 -0.01896 -0.02605 12 6 H 1S -0.00744 -0.01684 0.01202 0.00265 0.07692 13 7 C 1S -0.00625 -0.01330 -0.00013 -0.00548 0.00203 14 1PX 0.03933 0.21617 0.02942 0.08628 -0.00865 15 1PY -0.00577 -0.02309 -0.00577 -0.01105 0.00211 16 1PZ 0.02948 0.17252 0.02470 0.06740 -0.00719 17 8 H 1S 0.00346 0.00330 0.00007 0.00160 0.00247 18 9 C 1S -0.00181 -0.00221 -0.00068 0.00571 0.00801 19 1PX 0.02102 -0.00769 0.02388 0.00272 0.03160 20 1PY 0.00430 0.00048 0.00600 0.00784 0.00796 21 1PZ 0.02367 -0.01322 0.02095 0.00324 0.03352 22 10 H 1S 0.00421 0.02531 0.00143 0.00861 0.00015 23 11 C 1S 0.01373 0.13452 0.01949 0.04804 -0.00044 24 1PX -0.10898 -0.39971 -0.08597 -0.17378 -0.02490 25 1PY -0.04830 -0.14924 -0.01744 -0.05804 -0.00041 26 1PZ -0.06668 -0.22193 -0.05000 -0.09425 -0.01252 27 12 C 1S -0.00427 -0.03244 -0.00093 -0.01398 0.00896 28 1PX -0.00869 0.00868 -0.02250 0.00304 -0.03439 29 1PY -0.00409 -0.00738 0.01016 -0.00282 0.01415 30 1PZ -0.01255 -0.01816 -0.01456 -0.00979 -0.02079 31 13 H 1S -0.00498 -0.00256 0.00106 -0.00024 0.00681 32 14 H 1S 0.00531 0.02223 -0.00134 0.01235 0.00609 33 15 H 1S -0.00851 -0.05382 -0.00736 -0.01924 0.00585 34 16 H 1S 0.00903 -0.00543 -0.01367 -0.00214 -0.00197 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S -0.00745 1.11901 8 1PX -0.01684 -0.01109 1.02284 9 1PY -0.01203 -0.05838 0.00966 1.02276 10 1PZ 0.00264 -0.00608 -0.03903 0.00813 1.11571 11 5 H 1S 0.07692 0.55474 -0.38366 -0.39886 0.59510 12 6 H 1S -0.02616 0.55444 0.14459 -0.39636 -0.69516 13 7 C 1S 0.00161 -0.00181 -0.00221 0.00068 0.00571 14 1PX -0.00247 0.02102 -0.00769 -0.02389 0.00273 15 1PY -0.00099 -0.00428 -0.00049 0.00597 -0.00784 16 1PZ -0.00103 0.02367 -0.01321 -0.02096 0.00325 17 8 H 1S 0.00308 0.00421 0.02530 -0.00141 0.00861 18 9 C 1S 0.00072 -0.00625 -0.01330 0.00012 -0.00548 19 1PX 0.02824 0.03933 0.21619 -0.02922 0.08629 20 1PY 0.00430 0.00581 0.02331 -0.00579 0.01113 21 1PZ 0.02079 0.02948 0.17255 -0.02454 0.06741 22 10 H 1S 0.00670 0.00346 0.00330 -0.00007 0.00161 23 11 C 1S 0.00667 -0.00427 -0.03245 0.00090 -0.01398 24 1PX -0.01390 -0.00869 0.00864 0.02250 0.00303 25 1PY -0.00272 0.00408 0.00737 0.01019 0.00281 26 1PZ -0.01080 -0.01254 -0.01818 0.01454 -0.00979 27 12 C 1S 0.00882 0.01373 0.13453 -0.01937 0.04805 28 1PX -0.03342 -0.10901 -0.39987 0.08561 -0.17386 29 1PY 0.01340 0.04820 0.14888 -0.01722 0.05790 30 1PZ -0.01842 -0.06669 -0.22201 0.04981 -0.09429 31 13 H 1S 0.00619 0.00903 -0.00545 0.01366 -0.00214 32 14 H 1S 0.00105 -0.00851 -0.05384 0.00731 -0.01924 33 15 H 1S 0.00253 0.00531 0.02224 0.00136 0.01235 34 16 H 1S -0.00233 -0.00498 -0.00256 -0.00106 -0.00025 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00801 0.00072 1.10056 14 1PX 0.03162 0.02822 0.05279 1.00958 15 1PY -0.00793 -0.00427 -0.02897 -0.02692 0.99306 16 1PZ 0.03353 0.02077 -0.03461 -0.00525 0.02304 17 8 H 1S 0.00015 0.00670 0.56720 0.42568 -0.37990 18 9 C 1S 0.00204 0.00161 0.28490 0.01635 0.48758 19 1PX -0.00865 -0.00247 0.01681 0.36981 0.01407 20 1PY -0.00212 0.00098 -0.48756 -0.01311 -0.64804 21 1PZ -0.00719 -0.00104 0.03090 0.24242 0.01667 22 10 H 1S 0.00247 0.00308 -0.01954 -0.00765 -0.01995 23 11 C 1S 0.00897 0.00882 -0.00277 -0.00708 -0.00749 24 1PX -0.03440 -0.03339 -0.00242 0.00221 -0.02566 25 1PY -0.01419 -0.01342 0.01311 0.01875 0.01552 26 1PZ -0.02080 -0.01841 -0.00890 -0.01477 0.00069 27 12 C 1S -0.00043 0.00666 0.29853 -0.36398 -0.23899 28 1PX -0.02491 -0.01388 0.33389 0.19672 -0.30646 29 1PY 0.00038 0.00271 0.25625 -0.34397 -0.06680 30 1PZ -0.01253 -0.01079 -0.27038 0.51654 0.18101 31 13 H 1S -0.00197 -0.00233 0.04892 0.00305 0.06705 32 14 H 1S 0.00585 0.00253 -0.01653 -0.03881 -0.01710 33 15 H 1S 0.00609 0.00105 0.00167 0.02993 0.00608 34 16 H 1S 0.00681 0.00619 -0.01343 0.01604 0.00252 16 17 18 19 20 16 1PZ 1.05069 17 8 H 1S -0.56411 0.86250 18 9 C 1S 0.03086 -0.01954 1.10057 19 1PX 0.24245 -0.00767 0.05276 1.00954 20 1PY -0.01637 0.01994 0.02901 0.02694 0.99311 21 1PZ 0.31146 -0.01000 -0.03462 -0.00521 -0.02304 22 10 H 1S -0.01000 -0.01510 0.56721 0.42531 0.38025 23 11 C 1S -0.01580 0.03982 0.29853 -0.36419 0.23867 24 1PX -0.02079 0.05912 0.33410 0.19618 0.30674 25 1PY 0.00112 -0.02665 -0.25596 0.34424 -0.06622 26 1PZ -0.01488 -0.02002 -0.27039 0.51667 -0.18055 27 12 C 1S 0.25178 -0.01270 -0.00276 -0.00709 0.00748 28 1PX 0.62761 -0.01419 -0.00241 0.00220 0.02565 29 1PY 0.12802 -0.00702 -0.01311 -0.01877 0.01553 30 1PZ 0.07683 0.02011 -0.00890 -0.01477 -0.00070 31 13 H 1S 0.00971 -0.01274 -0.01343 0.01604 -0.00251 32 14 H 1S -0.03439 0.00759 0.00167 0.02994 -0.00605 33 15 H 1S 0.00069 0.07758 -0.01653 -0.03883 0.01706 34 16 H 1S -0.00266 -0.01991 0.04892 0.00312 -0.06705 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S -0.56415 0.86250 23 11 C 1S 0.25177 -0.01270 1.12398 24 1PX 0.62770 -0.01419 -0.03120 0.98518 25 1PY -0.12745 0.00701 0.03047 0.00288 1.08813 26 1PZ 0.07677 0.02011 0.03544 -0.02436 -0.04794 27 12 C 1S -0.01580 0.03982 -0.03375 0.04137 0.02948 28 1PX -0.02080 0.05910 0.04140 -0.22932 -0.07236 29 1PY -0.00114 0.02670 -0.02944 0.07212 0.02696 30 1PZ -0.01488 -0.02001 0.01850 -0.12795 -0.04464 31 13 H 1S -0.00266 -0.01991 0.55287 -0.07316 0.80670 32 14 H 1S 0.00069 0.07758 0.55216 -0.24658 -0.30663 33 15 H 1S -0.03439 0.00759 0.00452 -0.00085 -0.01641 34 16 H 1S 0.00972 -0.01274 0.01343 -0.01322 -0.00996 26 27 28 29 30 26 1PZ 1.07115 27 12 C 1S 0.01850 1.12397 28 1PX -0.12795 -0.03117 0.98520 29 1PY 0.04451 -0.03050 -0.00298 1.08813 30 1PZ -0.11508 0.03544 -0.02440 0.04792 1.07115 31 13 H 1S -0.10560 0.01343 -0.01323 0.00995 -0.00218 32 14 H 1S 0.70774 0.00452 -0.00087 0.01641 0.00242 33 15 H 1S 0.00242 0.55216 -0.24693 0.30645 0.70770 34 16 H 1S -0.00218 0.55287 -0.07242 -0.80677 -0.10556 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.00635 0.85080 33 15 H 1S 0.00060 0.04884 0.85079 34 16 H 1S 0.00219 0.00060 -0.00634 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02276 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00958 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99306 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00954 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99311 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98518 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07115 27 12 C 1S 0.00000 1.12397 28 1PX 0.00000 0.00000 0.98520 29 1PY 0.00000 0.00000 0.00000 1.08813 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85614 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02276 10 1PZ 1.11571 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00958 15 1PY 0.99306 16 1PZ 1.05069 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00954 20 1PY 0.99311 21 1PZ 1.05071 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98518 25 1PY 1.08813 26 1PZ 1.07115 27 12 C 1S 1.12397 28 1PX 0.98520 29 1PY 1.08813 30 1PZ 1.07115 31 13 H 1S 0.86534 32 14 H 1S 0.85080 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153918 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865339 Mulliken charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153918 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440471211367D+02 E-N=-2.461442364910D+02 KE=-2.102706304198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952666 -0.971432 3 O -0.926213 -0.941257 4 O -0.805965 -0.818326 5 O -0.751841 -0.777568 6 O -0.656495 -0.680203 7 O -0.619263 -0.613090 8 O -0.588258 -0.586492 9 O -0.530475 -0.499587 10 O -0.512344 -0.489805 11 O -0.501744 -0.505149 12 O -0.462286 -0.453819 13 O -0.461048 -0.480589 14 O -0.440223 -0.447712 15 O -0.429250 -0.457708 16 O -0.327548 -0.360859 17 O -0.325330 -0.354729 18 V 0.017318 -0.260072 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184947 -0.168038 22 V 0.193656 -0.188131 23 V 0.209698 -0.151705 24 V 0.210100 -0.237063 25 V 0.216292 -0.211601 26 V 0.218226 -0.178898 27 V 0.224918 -0.243701 28 V 0.229012 -0.244547 29 V 0.234956 -0.245862 30 V 0.238252 -0.189013 31 V 0.239728 -0.207083 32 V 0.244456 -0.201744 33 V 0.244616 -0.228608 34 V 0.249277 -0.209641 Total kinetic energy from orbitals=-2.102706304198D+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 6 0.000007351 -0.000005598 0.000001738 2 1 -0.000001148 -0.000000585 -0.000001236 3 1 -0.000002687 -0.000000017 0.000000857 4 6 -0.000000842 0.000003964 -0.000002692 5 1 -0.000002648 0.000000246 0.000001339 6 1 -0.000002363 -0.000002057 0.000000656 7 6 -0.000000254 -0.000001501 -0.000001690 8 1 0.000000119 0.000000008 -0.000000312 9 6 -0.000006909 0.000013771 0.000013028 10 1 -0.000000943 0.000000040 -0.000000757 11 6 0.000011445 -0.000008032 -0.000007710 12 6 0.000002682 0.000000184 -0.000000813 13 1 0.000000733 -0.000001037 -0.000001500 14 1 -0.000001966 0.000000814 -0.000001737 15 1 -0.000001113 -0.000000020 0.000002206 16 1 -0.000001456 -0.000000181 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013771 RMS 0.000004185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016515 RMS 0.000002224 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00923 0.01461 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04518 0.04746 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06892 0.07032 0.07580 Eigenvalues --- 0.07951 0.08080 0.08448 0.08709 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19779 0.20032 0.20972 0.34851 0.34851 Eigenvalues --- 0.35331 0.35332 0.35595 0.35595 0.35659 Eigenvalues --- 0.35659 0.35763 0.35763 0.40884 0.45190 Eigenvalues --- 0.46881 0.49031 RFO step: Lambda= 0.00000000D+00 EMin= 9.23021520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61115 0.00000 0.00000 -0.00001 -0.00001 2.61114 R4 3.99623 0.00000 0.00000 0.00001 0.00001 3.99625 R5 2.04618 0.00000 0.00000 0.00001 0.00001 2.04618 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 3.99632 0.00000 0.00000 0.00001 0.00001 3.99632 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.66660 0.00000 0.00000 0.00001 0.00001 2.66661 R10 2.60738 0.00000 0.00000 0.00001 0.00001 2.60738 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R12 2.60741 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A1 1.99327 0.00000 0.00000 -0.00001 -0.00001 1.99326 A2 2.11014 0.00000 0.00000 -0.00002 -0.00002 2.11013 A3 1.56405 0.00000 0.00000 -0.00001 -0.00001 1.56404 A4 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A5 1.57203 0.00000 0.00000 0.00002 0.00002 1.57206 A6 1.91786 0.00000 0.00000 0.00003 0.00003 1.91789 A7 2.11016 0.00000 0.00000 -0.00002 -0.00002 2.11015 A8 2.10570 0.00000 0.00000 0.00002 0.00002 2.10572 A9 1.91792 0.00000 0.00000 -0.00001 -0.00001 1.91791 A10 1.99327 0.00000 0.00000 -0.00001 -0.00001 1.99326 A11 1.56393 0.00000 0.00000 0.00002 0.00002 1.56395 A12 1.57209 0.00000 0.00000 0.00001 0.00001 1.57210 A13 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A14 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A15 2.10683 0.00000 0.00000 0.00002 0.00002 2.10685 A16 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A17 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A18 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A19 1.74402 0.00000 0.00000 0.00001 0.00001 1.74403 A20 1.78132 0.00000 0.00000 0.00000 0.00000 1.78133 A21 1.52542 0.00000 0.00000 -0.00002 -0.00002 1.52539 A22 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A23 2.12517 0.00000 0.00000 0.00002 0.00002 2.12519 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 1.74395 0.00000 0.00000 0.00001 0.00001 1.74396 A26 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A27 1.78140 0.00000 0.00000 -0.00002 -0.00002 1.78138 A28 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A29 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A30 1.97862 0.00000 0.00000 0.00000 0.00000 1.97861 D1 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D2 2.71444 0.00000 0.00000 -0.00005 -0.00005 2.71439 D3 -1.78027 0.00000 0.00000 -0.00005 -0.00005 -1.78031 D4 -2.71426 0.00000 0.00000 0.00002 0.00002 -2.71423 D5 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D6 1.78857 0.00000 0.00000 0.00001 0.00001 1.78857 D7 1.78056 0.00000 0.00000 -0.00003 -0.00003 1.78053 D8 -1.78828 0.00000 0.00000 -0.00005 -0.00005 -1.78833 D9 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D10 3.05434 0.00000 0.00000 0.00000 0.00000 3.05434 D11 -1.04980 0.00000 0.00000 -0.00001 -0.00001 -1.04981 D12 0.92846 0.00000 0.00000 -0.00002 -0.00002 0.92845 D13 -1.23558 0.00000 0.00000 -0.00001 -0.00001 -1.23559 D14 0.94347 0.00000 0.00000 -0.00002 -0.00002 0.94345 D15 2.92173 0.00000 0.00000 -0.00003 -0.00003 2.92170 D16 0.90869 0.00000 0.00000 0.00001 0.00001 0.90871 D17 3.08774 0.00000 0.00000 0.00000 0.00000 3.08774 D18 -1.21718 0.00000 0.00000 0.00000 0.00000 -1.21719 D19 -0.90901 0.00000 0.00000 0.00006 0.00006 -0.90895 D20 1.21689 0.00000 0.00000 0.00007 0.00007 1.21696 D21 -3.08805 0.00000 0.00000 0.00007 0.00007 -3.08798 D22 -3.05465 0.00000 0.00000 0.00007 0.00007 -3.05457 D23 -0.92875 0.00000 0.00000 0.00008 0.00008 -0.92866 D24 1.04950 0.00000 0.00000 0.00008 0.00008 1.04958 D25 1.23527 0.00000 0.00000 0.00008 0.00008 1.23535 D26 -2.92201 0.00000 0.00000 0.00009 0.00009 -2.92192 D27 -0.94377 0.00000 0.00000 0.00009 0.00009 -0.94368 D28 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D29 2.96269 0.00000 0.00000 -0.00004 -0.00004 2.96264 D30 -2.96260 0.00000 0.00000 0.00002 0.00002 -2.96258 D31 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D32 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91872 D33 2.73957 0.00000 0.00000 -0.00001 -0.00001 2.73956 D34 0.01222 0.00000 0.00000 -0.00002 -0.00002 0.01220 D35 1.04069 0.00000 0.00000 0.00001 0.00001 1.04069 D36 -0.58421 0.00000 0.00000 0.00000 0.00000 -0.58421 D37 2.97162 0.00000 0.00000 -0.00001 -0.00001 2.97161 D38 -1.04077 0.00000 0.00000 0.00006 0.00006 -1.04071 D39 -2.97166 0.00000 0.00000 0.00005 0.00005 -2.97161 D40 0.58423 0.00000 0.00000 0.00004 0.00004 0.58427 D41 1.91870 0.00000 0.00000 -0.00001 -0.00001 1.91869 D42 -0.01220 0.00000 0.00000 -0.00001 -0.00001 -0.01221 D43 -2.73949 0.00000 0.00000 -0.00003 -0.00003 -2.73952 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.296795D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,12) 2.1148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3798 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0856 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9022 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.6132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6494 -DE/DX = 0.0 ! ! A5 A(3,1,11) 90.0709 -DE/DX = 0.0 ! ! A6 A(4,1,11) 109.8854 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9035 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.648 -DE/DX = 0.0 ! ! A9 A(1,4,12) 109.8886 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2057 -DE/DX = 0.0 ! ! A11 A(5,4,12) 89.6066 -DE/DX = 0.0 ! ! A12 A(6,4,12) 90.0744 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3422 -DE/DX = 0.0 ! ! A14 A(8,7,12) 120.1411 -DE/DX = 0.0 ! ! A15 A(9,7,12) 120.7125 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.3428 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7124 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.1412 -DE/DX = 0.0 ! ! A19 A(1,11,9) 99.925 -DE/DX = 0.0 ! ! A20 A(1,11,13) 102.0624 -DE/DX = 0.0 ! ! A21 A(1,11,14) 87.4001 -DE/DX = 0.0 ! ! A22 A(9,11,13) 120.9597 -DE/DX = 0.0 ! ! A23 A(9,11,14) 121.7633 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.3664 -DE/DX = 0.0 ! ! A25 A(4,12,7) 99.9209 -DE/DX = 0.0 ! ! A26 A(4,12,15) 87.3972 -DE/DX = 0.0 ! ! A27 A(4,12,16) 102.0667 -DE/DX = 0.0 ! ! A28 A(7,12,15) 121.7652 -DE/DX = 0.0 ! ! A29 A(7,12,16) 120.9591 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.3663 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.5262 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -102.0017 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -155.5154 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0052 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 102.4773 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 102.0184 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -102.461 -DE/DX = 0.0 ! ! D9 D(11,1,4,12) 0.0111 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 175.0008 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -60.1488 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 53.1969 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -70.7933 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 54.057 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 167.4027 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) 52.0644 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 176.9147 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -69.7395 -DE/DX = 0.0 ! ! D19 D(1,4,12,7) -52.0826 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 69.7225 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -176.9323 -DE/DX = 0.0 ! ! D22 D(5,4,12,7) -175.0184 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -53.2133 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) 60.1319 -DE/DX = 0.0 ! ! D25 D(6,4,12,7) 70.7758 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -167.4191 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -54.0739 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 169.7494 -DE/DX = 0.0 ! ! D30 D(12,7,9,10) -169.7444 -DE/DX = 0.0 ! ! D31 D(12,7,9,11) 0.0042 -DE/DX = 0.0 ! ! D32 D(8,7,12,4) -109.9345 -DE/DX = 0.0 ! ! D33 D(8,7,12,15) 156.9657 -DE/DX = 0.0 ! ! D34 D(8,7,12,16) 0.7 -DE/DX = 0.0 ! ! D35 D(9,7,12,4) 59.6269 -DE/DX = 0.0 ! ! D36 D(9,7,12,15) -33.4729 -DE/DX = 0.0 ! ! D37 D(9,7,12,16) 170.2614 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) -59.6315 -DE/DX = 0.0 ! ! D39 D(7,9,11,13) -170.2637 -DE/DX = 0.0 ! ! D40 D(7,9,11,14) 33.4739 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) 109.9333 -DE/DX = 0.0 ! ! D42 D(10,9,11,13) -0.6989 -DE/DX = 0.0 ! ! D43 D(10,9,11,14) -156.9613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320513 0.659341 0.000000 2 1 0 -0.207248 1.215089 0.764892 3 1 0 0.483901 1.211789 -0.917451 4 6 0 0.321204 -0.722419 -0.000152 5 1 0 -0.206065 -1.278881 0.764551 6 1 0 0.485230 -1.274477 -0.917722 7 6 0 3.037864 -0.735949 -0.031132 8 1 0 3.624273 -1.253016 -0.790174 9 6 0 3.037210 0.675154 -0.031193 10 1 0 3.623123 1.192707 -0.790283 11 6 0 2.156337 1.379476 0.763663 12 6 0 2.157600 -1.441011 0.763709 13 1 0 2.042173 2.449840 0.654854 14 1 0 1.841070 1.009323 1.734249 15 1 0 1.841887 -1.071092 1.734231 16 1 0 2.044418 -2.511483 0.654949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149076 2.493970 3.083605 1.082790 0.000000 6 H 2.146858 3.083611 2.486266 1.083332 1.818777 7 C 3.054799 3.869232 3.331962 2.716870 3.383927 8 H 3.898245 4.815633 3.994171 3.437431 4.133924 9 C 2.716922 3.384049 2.755507 3.054646 3.869146 10 H 3.437479 4.134104 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556375 12 C 2.893029 3.556315 3.558780 2.114760 2.369219 13 H 2.568819 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275426 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141707 1.089669 0.000000 9 C 3.331606 1.411103 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089666 0.000000 11 C 3.558528 2.425657 3.391056 1.379784 2.145016 12 C 2.377344 1.379764 2.145000 2.425642 3.391035 13 H 4.332159 3.407525 4.278117 2.147154 2.483588 14 H 3.753265 2.755877 3.830235 2.158519 3.095578 15 H 2.985756 2.158515 3.095580 2.755884 3.830243 16 H 2.536641 2.147129 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081920 3.894085 0.000000 14 H 1.085561 2.654482 1.811250 0.000000 15 H 2.654461 1.085554 3.688107 2.080415 0.000000 16 H 3.894086 1.081919 4.961324 3.688131 1.811241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -1.456817 0.690267 -0.253945 2 1 0 -1.984578 1.246014 0.510947 3 1 0 -1.293429 1.242715 -1.171396 4 6 0 -1.456124 -0.691493 -0.254097 5 1 0 -1.983393 -1.247956 0.510606 6 1 0 -1.292098 -1.243551 -1.171667 7 6 0 1.260536 -0.705021 -0.285077 8 1 0 1.846945 -1.222087 -1.044119 9 6 0 1.259880 0.706082 -0.285138 10 1 0 1.845793 1.223636 -1.044228 11 6 0 0.379007 1.410403 0.509718 12 6 0 0.380272 -1.410084 0.509764 13 1 0 0.264842 2.480767 0.400909 14 1 0 0.063740 1.040250 1.480304 15 1 0 0.064559 -1.040165 1.480286 16 1 0 0.267091 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991445 3.8661992 2.4556841 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|FP1615|23-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,0.32051282,0.65934065,0.|H,-0.20724 818,1.21508865,0.764892|H,0.48390082,1.21178865,-0.917451|C,0.32120382 ,-0.72241935,-0.000152|H,-0.20606518,-1.27888135,0.764551|H,0.48522982 ,-1.27447735,-0.917722|C,3.03786382,-0.73594935,-0.031132|H,3.62427282 ,-1.25301635,-0.790174|C,3.03720982,0.67515365,-0.031193|H,3.62312282, 1.19270665,-0.790283|C,2.15633682,1.37947565,0.763663|C,2.15759982,-1. 44101135,0.763709|H,2.04217282,2.44983965,0.654854|H,1.84106982,1.0093 2265,1.734249|H,1.84188682,-1.07109235,1.734231|H,2.04441782,-2.511483 35,0.654949||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.25 3e-009|RMSF=4.185e-006|Dipole=-0.2091203,-0.0000927,0.0581618|PG=C01 [ X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 16:49:55 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_ts_vibrations.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.32051282,0.65934065,0. H,0,-0.20724818,1.21508865,0.764892 H,0,0.48390082,1.21178865,-0.917451 C,0,0.32120382,-0.72241935,-0.000152 H,0,-0.20606518,-1.27888135,0.764551 H,0,0.48522982,-1.27447735,-0.917722 C,0,3.03786382,-0.73594935,-0.031132 H,0,3.62427282,-1.25301635,-0.790174 C,0,3.03720982,0.67515365,-0.031193 H,0,3.62312282,1.19270665,-0.790283 C,0,2.15633682,1.37947565,0.763663 C,0,2.15759982,-1.44101135,0.763709 H,0,2.04217282,2.44983965,0.654854 H,0,1.84106982,1.00932265,1.734249 H,0,1.84188682,-1.07109235,1.734231 H,0,2.04441782,-2.51148335,0.654949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.1148 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2057 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9022 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.6132 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6494 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 90.0709 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 109.8854 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9035 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.648 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 109.8886 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2057 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 89.6066 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 90.0744 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3422 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 120.1411 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 120.7125 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.3428 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 120.7124 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 120.1412 calculate D2E/DX2 analytically ! ! A19 A(1,11,9) 99.925 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 102.0624 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 87.4001 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 120.9597 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 121.7633 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.3664 calculate D2E/DX2 analytically ! ! A25 A(4,12,7) 99.9209 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 87.3972 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 102.0667 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 121.7652 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 120.9591 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 113.3663 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0056 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 155.5262 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -102.0017 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -155.5154 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0052 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 102.4773 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 102.0184 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -102.461 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,12) 0.0111 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,9) 175.0008 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -60.1488 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 53.1969 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,9) -70.7933 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 54.057 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 167.4027 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,9) 52.0644 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) 176.9147 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -69.7395 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,7) -52.0826 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) 69.7225 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -176.9323 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,7) -175.0184 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,15) -53.2133 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,16) 60.1319 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,7) 70.7758 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) -167.4191 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,16) -54.0739 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0009 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 169.7494 calculate D2E/DX2 analytically ! ! D30 D(12,7,9,10) -169.7444 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,11) 0.0042 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,4) -109.9345 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,15) 156.9657 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,16) 0.7 calculate D2E/DX2 analytically ! ! D35 D(9,7,12,4) 59.6269 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,15) -33.4729 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,16) 170.2614 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,1) -59.6315 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,13) -170.2637 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,14) 33.4739 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,1) 109.9333 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,13) -0.6989 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,14) -156.9613 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 6 0 0.320513 0.659341 0.000000 2 1 0 -0.207248 1.215089 0.764892 3 1 0 0.483901 1.211789 -0.917451 4 6 0 0.321204 -0.722419 -0.000152 5 1 0 -0.206065 -1.278881 0.764551 6 1 0 0.485230 -1.274477 -0.917722 7 6 0 3.037864 -0.735949 -0.031132 8 1 0 3.624273 -1.253016 -0.790174 9 6 0 3.037210 0.675154 -0.031193 10 1 0 3.623123 1.192707 -0.790283 11 6 0 2.156337 1.379476 0.763663 12 6 0 2.157600 -1.441011 0.763709 13 1 0 2.042173 2.449840 0.654854 14 1 0 1.841070 1.009323 1.734249 15 1 0 1.841887 -1.071092 1.734231 16 1 0 2.044418 -2.511483 0.654949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149076 2.493970 3.083605 1.082790 0.000000 6 H 2.146858 3.083611 2.486266 1.083332 1.818777 7 C 3.054799 3.869232 3.331962 2.716870 3.383927 8 H 3.898245 4.815633 3.994171 3.437431 4.133924 9 C 2.716922 3.384049 2.755507 3.054646 3.869146 10 H 3.437479 4.134104 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556375 12 C 2.893029 3.556315 3.558780 2.114760 2.369219 13 H 2.568819 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275426 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141707 1.089669 0.000000 9 C 3.331606 1.411103 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089666 0.000000 11 C 3.558528 2.425657 3.391056 1.379784 2.145016 12 C 2.377344 1.379764 2.145000 2.425642 3.391035 13 H 4.332159 3.407525 4.278117 2.147154 2.483588 14 H 3.753265 2.755877 3.830235 2.158519 3.095578 15 H 2.985756 2.158515 3.095580 2.755884 3.830243 16 H 2.536641 2.147129 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081920 3.894085 0.000000 14 H 1.085561 2.654482 1.811250 0.000000 15 H 2.654461 1.085554 3.688107 2.080415 0.000000 16 H 3.894086 1.081919 4.961324 3.688131 1.811241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 -1.456817 0.690267 -0.253945 2 1 0 -1.984578 1.246014 0.510947 3 1 0 -1.293429 1.242715 -1.171396 4 6 0 -1.456124 -0.691493 -0.254097 5 1 0 -1.983393 -1.247956 0.510606 6 1 0 -1.292098 -1.243551 -1.171667 7 6 0 1.260536 -0.705021 -0.285077 8 1 0 1.846945 -1.222087 -1.044119 9 6 0 1.259880 0.706082 -0.285138 10 1 0 1.845793 1.223636 -1.044228 11 6 0 0.379007 1.410403 0.509718 12 6 0 0.380272 -1.410084 0.509764 13 1 0 0.264842 2.480767 0.400909 14 1 0 0.063740 1.040250 1.480304 15 1 0 0.064559 -1.040165 1.480286 16 1 0 0.267091 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991445 3.8661992 2.4556841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752984276327 1.304415286762 -0.479886338492 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 H2 Shell 2 S 6 bf 5 - 5 -3.750308975675 2.354625907556 0.965550062744 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 H3 Shell 3 S 6 bf 6 - 6 -2.444226643042 2.348390987463 -2.213617468834 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 C4 Shell 4 SP 6 bf 7 - 10 -2.751676124194 -1.306732693438 -0.480173576864 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 H5 Shell 5 S 6 bf 11 - 11 -3.748069185609 -2.358294374062 0.964905666132 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 H6 Shell 6 S 6 bf 12 - 12 -2.441710966071 -2.349970843779 -2.214129584616 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 C7 Shell 7 SP 6 bf 13 - 16 2.382067294993 -1.332296065008 -0.538717292461 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 H8 Shell 8 S 6 bf 17 - 17 3.490220586758 -2.309410089454 -1.973098795818 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 C9 Shell 9 SP 6 bf 18 - 21 2.380829012793 1.334302149171 -0.538832565755 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 22 - 22 3.488043239758 2.312336575487 -1.973304775967 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 C11 Shell 11 SP 6 bf 23 - 26 0.716219086379 2.665276339534 0.963227589326 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 C12 Shell 12 SP 6 bf 27 - 30 0.718610610177 -2.664671649679 0.963314516728 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 H13 Shell 13 S 6 bf 31 - 31 0.500478570679 4.687970967757 0.757608378533 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 H14 Shell 14 S 6 bf 32 - 32 0.120451427541 1.965788005770 2.797369317739 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 H15 Shell 15 S 6 bf 33 - 33 0.121998874085 -1.965626585585 2.797335302669 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 34 - 34 0.504729448653 -4.687570755205 0.757787902516 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471211367 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_ts_vibrations.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=895124. 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) = 0.112860181823 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.02D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50620 0.11930 -0.12798 0.40901 2 1PX 0.04596 -0.04477 0.03279 0.05734 -0.03709 3 1PY -0.06284 -0.14403 0.08520 0.08318 0.27842 4 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00316 5 2 H 1S 0.11320 0.21069 0.07930 -0.01903 0.28971 6 3 H 1S 0.11892 0.19664 0.08206 -0.05939 0.27196 7 4 C 1S 0.27704 0.50617 -0.11941 -0.12803 -0.40900 8 1PX 0.04590 -0.04492 -0.03285 0.05741 0.03680 9 1PY 0.06287 0.14401 0.08514 -0.08310 0.27846 10 1PZ 0.01257 -0.00508 -0.01092 0.06219 0.00322 11 5 H 1S 0.11321 0.21068 -0.07936 -0.01905 -0.28971 12 6 H 1S 0.11893 0.19662 -0.08209 -0.05944 -0.27195 13 7 C 1S 0.42078 -0.30405 -0.28779 -0.26961 0.18321 14 1PX -0.08922 -0.01581 0.08302 -0.14979 0.01610 15 1PY 0.06847 -0.06942 0.20470 -0.20401 -0.12112 16 1PZ 0.05900 -0.01162 -0.06470 0.17740 0.00870 17 8 H 1S 0.13872 -0.12364 -0.13517 -0.18305 0.11912 18 9 C 1S 0.42076 -0.30398 0.28789 -0.26963 -0.18317 19 1PX -0.08914 -0.01589 -0.08319 -0.14997 -0.01596 20 1PY -0.06856 0.06946 0.20461 0.20388 -0.12115 21 1PZ 0.05900 -0.01161 0.06470 0.17738 -0.00872 22 10 H 1S 0.13872 -0.12361 0.13521 -0.18306 -0.11909 23 11 C 1S 0.34935 -0.08925 0.47060 0.36867 -0.04136 24 1PX 0.04151 -0.11784 0.05604 -0.05851 -0.16478 25 1PY -0.09844 0.03977 0.01114 0.08492 0.02300 26 1PZ -0.05784 0.03546 -0.05757 0.12103 0.05068 27 12 C 1S 0.34937 -0.08937 -0.47056 0.36868 0.04132 28 1PX 0.04143 -0.11782 -0.05602 -0.05843 0.16477 29 1PY 0.09848 -0.03987 0.01111 -0.08496 0.02314 30 1PZ -0.05785 0.03548 0.05756 0.12103 -0.05068 31 13 H 1S 0.12144 -0.01626 0.22681 0.21652 0.00734 32 14 H 1S 0.16153 -0.00774 0.17525 0.23629 0.03394 33 15 H 1S 0.16154 -0.00777 -0.17523 0.23629 -0.03397 34 16 H 1S 0.12145 -0.01632 -0.22680 0.21652 -0.00735 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14378 -0.01034 -0.00305 -0.02074 0.02208 2 1PX -0.03189 0.00564 -0.20023 0.10976 0.11595 3 1PY 0.09363 -0.09573 0.04450 0.19081 -0.56135 4 1PZ -0.04968 0.13626 0.42618 -0.22201 -0.02993 5 2 H 1S 0.07766 0.02117 0.28216 -0.07459 -0.25519 6 3 H 1S 0.12471 -0.11913 -0.24209 0.19872 -0.17010 7 4 C 1S -0.14378 -0.01035 -0.00304 -0.02074 0.02208 8 1PX 0.03176 0.00556 -0.20021 0.10995 0.11539 9 1PY 0.09367 0.09571 -0.04481 -0.19065 0.56147 10 1PZ 0.04975 0.13626 0.42616 -0.22203 -0.02983 11 5 H 1S -0.07763 0.02115 0.28217 -0.07458 -0.25521 12 6 H 1S -0.12475 -0.11912 -0.24209 0.19872 -0.17007 13 7 C 1S -0.28060 -0.00136 0.02507 -0.01990 -0.01978 14 1PX -0.07053 -0.13036 0.20764 0.18636 0.14033 15 1PY 0.16662 0.29718 0.03810 0.28617 -0.05527 16 1PZ 0.11740 0.23163 -0.13232 -0.16014 -0.07085 17 8 H 1S -0.25961 -0.24391 0.13831 0.04723 0.10226 18 9 C 1S 0.28062 -0.00139 0.02505 -0.01990 -0.01977 19 1PX 0.07038 -0.13009 0.20766 0.18663 0.14020 20 1PY 0.16665 -0.29729 -0.03793 -0.28601 0.05539 21 1PZ -0.11742 0.23167 -0.13229 -0.16013 -0.07078 22 10 H 1S 0.25962 -0.24393 0.13828 0.04723 0.10219 23 11 C 1S -0.23981 -0.06010 -0.00921 -0.00423 0.02879 24 1PX 0.14992 -0.01533 -0.08313 -0.24091 -0.00971 25 1PY -0.11912 -0.34623 0.09868 0.04809 0.04894 26 1PZ -0.25302 0.15537 0.15885 0.30684 0.14784 27 12 C 1S 0.23980 -0.06011 -0.00924 -0.00421 0.02876 28 1PX -0.14985 -0.01565 -0.08307 -0.24089 -0.00969 29 1PY -0.11923 0.34624 -0.09875 -0.04825 -0.04912 30 1PZ 0.25304 0.15533 0.15880 0.30686 0.14783 31 13 H 1S -0.18743 -0.26313 0.05771 0.03528 0.03382 32 14 H 1S -0.24392 0.14806 0.10465 0.23685 0.10529 33 15 H 1S 0.24393 0.14805 0.10461 0.23689 0.10524 34 16 H 1S 0.18742 -0.26314 0.05771 0.03525 0.03395 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02235 0.01004 -0.00108 0.00357 -0.00033 2 1PX 0.00029 -0.30315 -0.11937 -0.16835 0.15857 3 1PY -0.00364 0.03407 -0.00188 -0.10872 -0.00085 4 1PZ -0.04543 -0.18978 0.26968 -0.04935 -0.37576 5 2 H 1S -0.03500 0.02483 0.20546 -0.00888 -0.28240 6 3 H 1S 0.02441 0.09188 -0.19971 -0.03127 0.27943 7 4 C 1S 0.02236 0.01005 0.00110 0.00358 0.00033 8 1PX -0.00024 -0.30331 0.11897 -0.16849 -0.15851 9 1PY -0.00342 -0.03433 -0.00179 0.10856 -0.00109 10 1PZ 0.04548 -0.18933 -0.26997 -0.04924 0.37578 11 5 H 1S 0.03492 0.02519 -0.20542 -0.00880 0.28238 12 6 H 1S -0.02452 0.09153 0.19987 -0.03134 -0.27944 13 7 C 1S 0.06366 0.02314 -0.06557 0.04695 -0.02029 14 1PX -0.14278 0.28491 -0.25095 0.04212 -0.14719 15 1PY 0.00399 -0.18471 0.02510 0.38710 -0.00551 16 1PZ 0.20132 0.27604 0.20687 0.19848 0.13750 17 8 H 1S -0.12694 0.05467 -0.27253 -0.22255 -0.16186 18 9 C 1S -0.06367 0.02303 0.06558 0.04697 0.02027 19 1PX 0.14280 0.28437 0.25137 0.04262 0.14713 20 1PY 0.00413 0.18496 0.02571 -0.38705 -0.00525 21 1PZ -0.20137 0.27631 -0.20650 0.19839 -0.13764 22 10 H 1S 0.12698 0.05427 0.27268 -0.22241 0.16195 23 11 C 1S -0.05074 -0.00699 -0.05268 0.00572 -0.01051 24 1PX -0.08772 0.31303 -0.11355 0.07407 -0.10599 25 1PY 0.48466 -0.04620 -0.01154 0.32993 -0.05703 26 1PZ -0.11759 0.22602 0.29492 -0.03725 0.23677 27 12 C 1S 0.05075 -0.00706 0.05267 0.00574 0.01051 28 1PX 0.08726 0.31281 0.11406 0.07444 0.10597 29 1PY 0.48473 0.04655 -0.01132 -0.32989 -0.05679 30 1PZ 0.11759 0.22649 -0.29452 -0.03741 -0.23676 31 13 H 1S 0.34735 -0.08491 -0.05391 0.26967 -0.06263 32 14 H 1S -0.18668 0.09111 0.20057 -0.15842 0.18455 33 15 H 1S 0.18669 0.09142 -0.20037 -0.15855 -0.18448 34 16 H 1S -0.34734 -0.08501 0.05371 0.26970 0.06251 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02543 0.07516 0.04534 0.07011 -0.05848 2 1PX 0.21886 0.47687 0.21398 0.48717 -0.34846 3 1PY -0.02241 0.10025 0.04223 0.07051 -0.05646 4 1PZ 0.10931 0.18558 0.09080 0.19702 -0.14647 5 2 H 1S -0.05215 0.01017 0.04855 -0.04304 -0.00081 6 3 H 1S -0.07563 0.02365 0.04276 -0.03127 0.00195 7 4 C 1S 0.02570 0.07507 0.04537 -0.07010 0.05847 8 1PX -0.21705 0.47776 0.21423 -0.48715 0.34848 9 1PY -0.02300 -0.09973 -0.04206 0.07005 -0.05615 10 1PZ -0.10861 0.18602 0.09091 -0.19701 0.14649 11 5 H 1S 0.05221 0.01000 0.04855 0.04307 0.00079 12 6 H 1S 0.07571 0.02335 0.04272 0.03127 -0.00194 13 7 C 1S -0.00047 0.00637 -0.00425 -0.01677 -0.05368 14 1PX 0.20725 0.34141 -0.22886 -0.34369 -0.30369 15 1PY -0.03521 -0.02159 0.04723 0.00912 0.00274 16 1PZ 0.25468 0.29615 -0.20898 -0.29254 -0.29853 17 8 H 1S -0.05374 -0.00656 -0.03355 0.01096 0.00101 18 9 C 1S 0.00050 0.00636 -0.00425 0.01677 0.05366 19 1PX -0.20594 0.34219 -0.22895 0.34359 0.30371 20 1PY -0.03534 0.02207 -0.04746 0.00944 0.00304 21 1PZ -0.25356 0.29709 -0.20908 0.29244 0.29852 22 10 H 1S 0.05372 -0.00674 -0.03355 -0.01098 -0.00100 23 11 C 1S 0.05745 -0.04458 -0.08129 -0.01822 0.04926 24 1PX -0.46788 0.03608 0.47977 -0.03013 -0.34794 25 1PY -0.16020 0.03856 0.14490 0.00644 -0.09837 26 1PZ -0.26445 -0.04201 0.28361 -0.02146 -0.17990 27 12 C 1S -0.05761 -0.04435 -0.08129 0.01819 -0.04925 28 1PX 0.46814 0.03437 0.47987 0.03034 0.34800 29 1PY -0.15990 -0.03794 -0.14445 0.00641 -0.09803 30 1PZ 0.26434 -0.04300 0.28366 0.02159 0.17992 31 13 H 1S -0.04130 0.00879 0.00709 -0.00186 0.02128 32 14 H 1S 0.00643 -0.09706 0.01204 -0.07275 -0.01734 33 15 H 1S -0.00680 -0.09703 0.01201 0.07275 0.01733 34 16 H 1S 0.04133 0.00865 0.00709 0.00185 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20509 -0.02550 0.01621 2 1PX -0.00024 0.01142 -0.06895 0.17197 0.00047 3 1PY 0.02359 0.00189 0.62752 -0.01937 0.01622 4 1PZ -0.00049 -0.00453 -0.02482 -0.39941 -0.04769 5 2 H 1S -0.00908 0.00537 -0.16665 0.41194 0.02795 6 3 H 1S -0.00329 -0.00747 -0.16562 -0.36623 -0.06334 7 4 C 1S 0.01088 0.00309 0.20524 -0.02434 0.01621 8 1PX 0.00022 0.01143 0.06733 0.17239 0.00051 9 1PY 0.02359 -0.00183 0.62746 0.02324 -0.01619 10 1PZ 0.00049 -0.00454 0.02726 -0.39920 -0.04770 11 5 H 1S 0.00907 0.00539 0.16426 0.41288 0.02796 12 6 H 1S 0.00328 -0.00746 0.16772 -0.36525 -0.06333 13 7 C 1S 0.14341 0.07212 -0.00629 0.02408 -0.24188 14 1PX 0.05688 -0.29665 0.00664 -0.00115 0.07213 15 1PY 0.56925 -0.06243 -0.03697 -0.01735 0.15072 16 1PZ -0.04739 0.29519 0.00633 0.00460 -0.06965 17 8 H 1S 0.11078 0.31074 -0.01446 -0.02081 0.16610 18 9 C 1S -0.14340 0.07219 0.00616 0.02409 -0.24210 19 1PX -0.05744 -0.29670 -0.00658 -0.00118 0.07244 20 1PY 0.56921 0.06212 -0.03707 0.01712 -0.15069 21 1PZ 0.04738 0.29521 -0.00637 0.00455 -0.06978 22 10 H 1S -0.11074 0.31072 0.01454 -0.02073 0.16611 23 11 C 1S -0.03957 -0.14403 0.02926 -0.01857 0.14547 24 1PX -0.13015 -0.22024 0.00111 -0.00920 0.10963 25 1PY 0.22586 0.08916 0.00182 0.03997 -0.40395 26 1PZ 0.02706 0.31194 0.00554 -0.01830 0.07981 27 12 C 1S 0.03955 -0.14401 -0.02915 -0.01876 0.14532 28 1PX 0.12992 -0.22017 -0.00105 -0.00918 0.10909 29 1PY 0.22597 -0.08936 0.00204 -0.03996 0.40403 30 1PZ -0.02702 0.31190 -0.00546 -0.01830 0.08001 31 13 H 1S -0.24690 0.04559 -0.02651 -0.02831 0.29815 32 14 H 1S 0.07518 -0.20589 -0.01963 0.03857 -0.28603 33 15 H 1S -0.07520 -0.20587 0.01944 0.03866 -0.28615 34 16 H 1S 0.24692 0.04554 0.02666 -0.02814 0.29825 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.00715 -0.08898 0.09923 0.47080 0.02678 2 1PX -0.01920 0.03848 -0.02253 -0.13195 0.00499 3 1PY -0.00771 0.02378 0.06789 -0.03113 -0.04025 4 1PZ -0.00272 -0.01451 -0.01958 0.06231 -0.02912 5 2 H 1S -0.00313 0.07166 -0.07823 -0.40773 0.02322 6 3 H 1S -0.00436 0.03597 -0.10354 -0.25305 -0.01884 7 4 C 1S -0.00716 0.08895 0.09915 -0.47078 -0.02677 8 1PX 0.01919 -0.03850 -0.02246 0.13198 -0.00496 9 1PY -0.00767 0.02375 -0.06792 -0.03101 -0.04027 10 1PZ 0.00279 0.01452 -0.01956 -0.06230 0.02912 11 5 H 1S 0.00309 -0.07165 -0.07820 0.40770 -0.02325 12 6 H 1S 0.00444 -0.03594 -0.10345 0.25304 0.01883 13 7 C 1S 0.35233 -0.34026 -0.00633 -0.07376 -0.15138 14 1PX -0.24866 -0.13163 0.05826 -0.04253 0.07877 15 1PY -0.03132 -0.05536 0.03317 0.00471 -0.28445 16 1PZ 0.17397 0.15569 -0.08049 0.07037 -0.10163 17 8 H 1S -0.04827 0.39981 -0.05171 0.11421 -0.11030 18 9 C 1S -0.35220 0.34023 -0.00617 0.07378 0.15142 19 1PX 0.24859 0.13166 0.05833 0.04252 -0.07850 20 1PY -0.03103 -0.05526 -0.03316 0.00477 -0.28448 21 1PZ -0.17389 -0.15565 -0.08056 -0.07037 0.10165 22 10 H 1S 0.04824 -0.39977 -0.05188 -0.11423 0.11026 23 11 C 1S 0.21333 -0.16689 0.39965 0.00826 0.18658 24 1PX 0.23194 0.01931 -0.04593 0.01075 -0.05105 25 1PY -0.03848 0.11582 0.14271 0.01537 0.36972 26 1PZ -0.34143 -0.15126 0.14481 0.01118 -0.00777 27 12 C 1S -0.21341 0.16677 0.39967 -0.00837 -0.18663 28 1PX -0.23202 -0.01940 -0.04580 -0.01075 0.05070 29 1PY -0.03896 0.11584 -0.14267 0.01539 0.36980 30 1PZ 0.34138 0.15115 0.14482 -0.01121 0.00777 31 13 H 1S -0.14865 -0.00138 -0.38447 -0.00010 -0.43421 32 14 H 1S 0.20149 0.31422 -0.32116 0.00308 -0.02468 33 15 H 1S -0.20134 -0.31408 -0.32122 -0.00300 0.02470 34 16 H 1S 0.14842 0.00148 -0.38443 0.00020 0.43428 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04503 -0.10797 -0.35908 -0.06475 2 1PX 0.00379 -0.16395 0.05257 -0.01037 3 1PY -0.03319 0.00486 -0.27292 -0.01617 4 1PZ 0.00743 0.45121 0.04696 -0.00113 5 2 H 1S 0.04081 -0.27072 0.33170 0.05591 6 3 H 1S 0.04556 0.42670 0.37376 0.05667 7 4 C 1S -0.04508 0.10719 -0.35935 0.06479 8 1PX 0.00375 0.16410 0.05195 0.01038 9 1PY 0.03319 0.00573 0.27296 -0.01620 10 1PZ 0.00748 -0.45112 0.04801 0.00111 11 5 H 1S 0.04082 0.27146 0.33115 -0.05596 12 6 H 1S 0.04563 -0.42591 0.37472 -0.05672 13 7 C 1S -0.29821 -0.01264 0.01755 -0.06274 14 1PX -0.06818 0.01036 0.03851 -0.19800 15 1PY 0.24341 -0.02369 -0.01491 0.05198 16 1PZ 0.12820 -0.01402 -0.02861 0.26128 17 8 H 1S 0.39639 -0.01096 -0.05126 0.28374 18 9 C 1S -0.29819 0.01265 0.01757 0.06276 19 1PX -0.06799 -0.01025 0.03854 0.19794 20 1PY -0.24349 -0.02369 0.01499 0.05216 21 1PZ 0.12824 0.01396 -0.02868 -0.26129 22 10 H 1S 0.39642 0.01088 -0.05135 -0.28376 23 11 C 1S 0.09241 -0.00104 0.10173 0.31164 24 1PX 0.12653 -0.00470 -0.04618 -0.02341 25 1PY 0.14330 0.02436 -0.01131 -0.08963 26 1PZ -0.22870 -0.01037 0.05693 0.17360 27 12 C 1S 0.09237 0.00131 0.10168 -0.31170 28 1PX 0.12671 0.00458 -0.04619 0.02352 29 1PY -0.14316 0.02436 0.01123 -0.08963 30 1PZ -0.22874 0.01047 0.05687 -0.17360 31 13 H 1S -0.19919 -0.02445 -0.06165 -0.10418 32 14 H 1S 0.17197 0.01582 -0.12837 -0.38436 33 15 H 1S 0.17205 -0.01611 -0.12828 0.38441 34 16 H 1S -0.19914 0.02425 -0.06166 0.10421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01115 1.02286 3 1PY 0.05837 -0.00965 1.02275 4 1PZ 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1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00801 0.00072 1.10056 14 1PX 0.03162 0.02822 0.05279 1.00958 15 1PY -0.00793 -0.00427 -0.02897 -0.02692 0.99306 16 1PZ 0.03353 0.02077 -0.03461 -0.00525 0.02304 17 8 H 1S 0.00015 0.00670 0.56720 0.42568 -0.37990 18 9 C 1S 0.00204 0.00161 0.28490 0.01635 0.48758 19 1PX -0.00865 -0.00247 0.01681 0.36981 0.01407 20 1PY -0.00212 0.00098 -0.48756 -0.01311 -0.64804 21 1PZ -0.00719 -0.00104 0.03090 0.24242 0.01667 22 10 H 1S 0.00247 0.00308 -0.01954 -0.00765 -0.01995 23 11 C 1S 0.00897 0.00882 -0.00277 -0.00708 -0.00749 24 1PX -0.03440 -0.03339 -0.00242 0.00221 -0.02566 25 1PY -0.01419 -0.01342 0.01311 0.01875 0.01552 26 1PZ -0.02080 -0.01841 -0.00890 -0.01477 0.00069 27 12 C 1S -0.00043 0.00666 0.29853 -0.36398 -0.23899 28 1PX -0.02491 -0.01388 0.33389 0.19672 -0.30646 29 1PY 0.00038 0.00271 0.25625 -0.34397 -0.06680 30 1PZ -0.01253 -0.01079 -0.27038 0.51654 0.18101 31 13 H 1S -0.00197 -0.00233 0.04892 0.00305 0.06705 32 14 H 1S 0.00585 0.00253 -0.01653 -0.03881 -0.01710 33 15 H 1S 0.00609 0.00105 0.00167 0.02993 0.00608 34 16 H 1S 0.00681 0.00619 -0.01343 0.01604 0.00252 16 17 18 19 20 16 1PZ 1.05069 17 8 H 1S -0.56411 0.86250 18 9 C 1S 0.03086 -0.01954 1.10057 19 1PX 0.24245 -0.00767 0.05276 1.00954 20 1PY -0.01637 0.01994 0.02901 0.02694 0.99311 21 1PZ 0.31146 -0.01000 -0.03462 -0.00521 -0.02304 22 10 H 1S -0.01000 -0.01510 0.56721 0.42531 0.38025 23 11 C 1S -0.01580 0.03982 0.29853 -0.36419 0.23867 24 1PX -0.02079 0.05912 0.33410 0.19618 0.30674 25 1PY 0.00112 -0.02665 -0.25596 0.34424 -0.06622 26 1PZ -0.01488 -0.02002 -0.27039 0.51667 -0.18055 27 12 C 1S 0.25178 -0.01270 -0.00276 -0.00709 0.00748 28 1PX 0.62761 -0.01419 -0.00241 0.00220 0.02565 29 1PY 0.12802 -0.00702 -0.01311 -0.01877 0.01553 30 1PZ 0.07683 0.02011 -0.00890 -0.01477 -0.00070 31 13 H 1S 0.00971 -0.01274 -0.01343 0.01604 -0.00251 32 14 H 1S -0.03439 0.00759 0.00167 0.02994 -0.00605 33 15 H 1S 0.00069 0.07758 -0.01653 -0.03883 0.01706 34 16 H 1S -0.00266 -0.01991 0.04892 0.00312 -0.06705 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S -0.56415 0.86250 23 11 C 1S 0.25177 -0.01270 1.12398 24 1PX 0.62770 -0.01419 -0.03120 0.98518 25 1PY -0.12745 0.00701 0.03047 0.00288 1.08813 26 1PZ 0.07677 0.02011 0.03544 -0.02436 -0.04794 27 12 C 1S -0.01580 0.03982 -0.03375 0.04137 0.02948 28 1PX -0.02080 0.05910 0.04140 -0.22932 -0.07236 29 1PY -0.00114 0.02670 -0.02944 0.07212 0.02696 30 1PZ -0.01488 -0.02001 0.01850 -0.12795 -0.04464 31 13 H 1S -0.00266 -0.01991 0.55287 -0.07316 0.80670 32 14 H 1S 0.00069 0.07758 0.55216 -0.24658 -0.30663 33 15 H 1S -0.03439 0.00759 0.00452 -0.00085 -0.01641 34 16 H 1S 0.00972 -0.01274 0.01343 -0.01322 -0.00996 26 27 28 29 30 26 1PZ 1.07115 27 12 C 1S 0.01850 1.12397 28 1PX -0.12795 -0.03117 0.98520 29 1PY 0.04451 -0.03050 -0.00298 1.08813 30 1PZ -0.11508 0.03544 -0.02440 0.04792 1.07115 31 13 H 1S -0.10560 0.01343 -0.01323 0.00995 -0.00218 32 14 H 1S 0.70774 0.00452 -0.00087 0.01641 0.00242 33 15 H 1S 0.00242 0.55216 -0.24693 0.30645 0.70770 34 16 H 1S -0.00218 0.55287 -0.07242 -0.80677 -0.10556 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.00635 0.85080 33 15 H 1S 0.00060 0.04884 0.85079 34 16 H 1S 0.00219 0.00060 -0.00634 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02276 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00958 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99306 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00954 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99311 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98518 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07115 27 12 C 1S 0.00000 1.12397 28 1PX 0.00000 0.00000 0.98520 29 1PY 0.00000 0.00000 0.00000 1.08813 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85614 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02276 10 1PZ 1.11571 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00958 15 1PY 0.99306 16 1PZ 1.05069 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00954 20 1PY 0.99311 21 1PZ 1.05071 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98518 25 1PY 1.08813 26 1PZ 1.07115 27 12 C 1S 1.12397 28 1PX 0.98520 29 1PY 1.08813 30 1PZ 1.07115 31 13 H 1S 0.86534 32 14 H 1S 0.85080 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865339 Mulliken charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153919 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 APT charges: 1 1 C -0.303783 2 H 0.150700 3 H 0.135712 4 C -0.303741 5 H 0.150703 6 H 0.135693 7 C -0.194341 8 H 0.154273 9 C -0.194407 10 H 0.154276 11 C -0.219705 12 C -0.219759 13 H 0.154927 14 H 0.122221 15 H 0.122226 16 H 0.154930 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017371 4 C -0.017345 7 C -0.040068 9 C -0.040131 11 C 0.057443 12 C 0.057397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440471211367D+02 E-N=-2.461442364891D+02 KE=-2.102706304125D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952666 -0.971432 3 O -0.926213 -0.941257 4 O -0.805965 -0.818326 5 O -0.751841 -0.777568 6 O -0.656495 -0.680203 7 O -0.619263 -0.613090 8 O -0.588258 -0.586492 9 O -0.530475 -0.499587 10 O -0.512344 -0.489805 11 O -0.501744 -0.505149 12 O -0.462286 -0.453819 13 O -0.461048 -0.480589 14 O -0.440223 -0.447712 15 O -0.429250 -0.457708 16 O -0.327548 -0.360859 17 O -0.325330 -0.354729 18 V 0.017318 -0.260072 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184947 -0.168038 22 V 0.193656 -0.188131 23 V 0.209698 -0.151705 24 V 0.210100 -0.237063 25 V 0.216292 -0.211601 26 V 0.218226 -0.178898 27 V 0.224918 -0.243701 28 V 0.229012 -0.244547 29 V 0.234956 -0.245862 30 V 0.238252 -0.189013 31 V 0.239728 -0.207083 32 V 0.244456 -0.201744 33 V 0.244616 -0.228608 34 V 0.249277 -0.209641 Total kinetic energy from orbitals=-2.102706304125D+01 Exact polarizability: 62.761 -0.003 67.156 -6.715 -0.003 33.560 Approx polarizability: 52.477 -0.005 60.150 -7.643 -0.003 24.973 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 --- -948.7009 -2.3283 -1.0047 -0.1641 -0.0062 2.8622 Low frequencies --- 4.3319 145.0766 200.5233 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136809 4.9021189 3.6311746 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 -- -948.7009 145.0766 200.5233 Red. masses -- 6.8317 2.0454 4.7267 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7367 0.5779 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 3 1 -0.19 -0.05 -0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 7 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 8 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 9 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 10 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 11 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 12 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 13 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 14 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 15 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3358 355.0838 406.8721 Red. masses -- 2.6566 2.7483 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 2 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 3 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 5 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 6 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 8 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 9 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 10 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 11 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 12 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 13 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 14 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4566 592.4261 662.0170 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5575 3.2332 5.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 3 1 0.29 -0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 4 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 0.47 0.08 0.08 7 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 8 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 0.03 0.00 0.01 9 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 10 1 0.25 0.07 0.22 0.22 0.05 -0.08 0.03 0.00 0.01 11 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 12 6 0.09 0.02 0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 13 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 14 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 15 1 0.01 0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 0.09 0.02 0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9410 796.7805 863.1640 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7694 0.0022 9.0553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 3 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 4 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 6 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 7 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 8 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 9 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 10 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 11 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 12 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 13 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 14 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 15 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9677 924.2016 927.0379 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9059 26.7743 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.05 2 1 -0.21 -0.03 -0.10 0.07 -0.02 0.05 -0.45 -0.02 -0.25 3 1 -0.24 0.01 -0.07 0.10 0.02 0.03 0.46 0.02 0.13 4 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 -0.05 5 1 -0.21 0.03 -0.10 0.07 0.02 0.05 0.45 -0.02 0.25 6 1 -0.24 -0.01 -0.07 0.09 -0.02 0.03 -0.46 0.02 -0.13 7 6 -0.01 0.04 -0.04 -0.04 -0.02 -0.04 -0.01 0.00 0.01 8 1 0.20 -0.06 0.19 0.34 -0.02 0.27 0.00 -0.02 0.03 9 6 -0.01 -0.04 -0.04 -0.04 0.02 -0.04 0.01 0.00 -0.01 10 1 0.20 0.06 0.19 0.34 0.02 0.27 0.00 -0.02 -0.03 11 6 0.03 -0.01 0.05 0.01 0.04 0.01 0.00 0.00 0.00 12 6 0.03 0.01 0.05 0.01 -0.04 0.01 0.00 0.00 0.00 13 1 0.32 0.02 -0.06 -0.45 -0.03 -0.03 0.01 0.00 -0.02 14 1 0.27 0.26 0.21 0.27 -0.11 0.05 -0.04 0.01 -0.02 15 1 0.27 -0.26 0.21 0.27 0.11 0.05 0.04 0.01 0.02 16 1 0.32 -0.02 -0.06 -0.45 0.03 -0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6922 973.5322 1035.6133 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4569 2.0762 0.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 3 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 4 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 6 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 7 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 8 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 9 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 10 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 11 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 12 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 13 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 14 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8445 1092.2926 1092.6710 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1490 111.4265 2.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 2 1 0.13 0.02 0.08 -0.30 -0.07 -0.16 -0.27 -0.09 -0.14 3 1 0.20 0.04 0.05 -0.36 -0.08 -0.11 -0.35 -0.01 -0.07 4 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.09 0.01 -0.02 5 1 -0.13 0.02 -0.08 -0.31 0.08 -0.16 0.26 -0.09 0.13 6 1 -0.20 0.04 -0.05 -0.37 0.08 -0.11 0.34 -0.01 0.07 7 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.02 0.00 8 1 0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 9 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 0.00 10 1 -0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 11 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.06 0.03 0.04 12 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.04 13 1 -0.39 0.05 0.28 -0.25 -0.04 -0.15 -0.33 -0.03 -0.10 14 1 0.15 -0.31 -0.10 -0.32 -0.05 -0.11 -0.33 -0.14 -0.15 15 1 -0.15 -0.31 0.10 -0.34 0.05 -0.11 0.32 -0.13 0.15 16 1 0.39 0.05 -0.28 -0.26 0.04 -0.15 0.32 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.4209 1176.4462 1247.8471 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2344 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 3 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 6 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 8 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 9 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 10 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 11 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 12 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 13 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 14 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 15 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 16 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0814 1306.1345 1324.1648 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1904 0.3240 23.8867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.03 0.00 0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 3 1 0.02 -0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 0.02 0.08 -0.43 -0.23 -0.07 0.39 0.28 6 1 0.02 0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 9 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 11 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 15 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2364 1388.7073 1443.9736 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6695 15.5363 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 3 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 6 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 7 6 0.02 0.03 -0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 8 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 9 6 -0.02 0.03 0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 10 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 11 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 12 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 13 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 14 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 15 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 16 1 -0.26 0.00 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 31 32 33 A A A Frequencies -- 1605.8880 1609.7018 2704.6778 Red. masses -- 8.9513 7.0481 1.0872 Frc consts -- 13.6009 10.7601 4.6858 IR Inten -- 1.6010 0.1673 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 0.01 0.01 0.01 0.02 0.00 -0.05 2 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 3 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 4 6 0.01 -0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 5 1 -0.11 0.00 0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 6 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 7 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 8 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 9 6 -0.14 0.35 0.13 -0.25 0.21 0.23 0.00 0.00 0.00 10 1 0.01 0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 11 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 12 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 13 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 14 1 0.11 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 15 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 16 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.7056 2711.7460 2735.8036 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4471 10.0166 86.9583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 3 1 0.00 -0.02 0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.03 -0.03 0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 6 1 0.00 0.02 0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 7 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 9 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 11 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 12 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 13 1 -0.05 0.36 -0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 14 1 0.18 0.16 -0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 15 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0810 2758.4343 2762.5919 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8919 90.7718 28.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 3 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 6 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 7 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 8 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 10 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 12 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 13 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 14 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 15 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 16 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7519 2771.6702 2774.1349 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0815 24.7706 140.9094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 2 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 3 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 4 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 6 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 7 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 9 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 11 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 12 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 13 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 14 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24822 466.79985 734.92402 X 0.99964 -0.00020 -0.02685 Y 0.00020 1.00000 -0.00001 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39914 3.86620 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09350 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.51 391.83 510.89 585.40 (Kelvin) 672.56 852.37 952.49 1025.76 1146.39 1241.90 1291.97 1329.72 1333.80 1373.59 1400.69 1490.01 1507.61 1571.56 1572.11 1629.30 1692.64 1795.37 1867.65 1879.23 1905.18 1911.03 1998.04 2077.55 2310.51 2316.00 3891.42 3897.22 3901.59 3936.21 3959.63 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129058D-45 -45.889215 -105.663822 Total V=0 0.356995D+14 13.552662 31.206158 Vib (Bot) 0.328800D-58 -58.483069 -134.662242 Vib (Bot) 1 0.139962D+01 0.146011 0.336204 Vib (Bot) 2 0.994176D+00 -0.002537 -0.005841 Vib (Bot) 3 0.708796D+00 -0.149478 -0.344187 Vib (Bot) 4 0.517872D+00 -0.285778 -0.658028 Vib (Bot) 5 0.435850D+00 -0.360663 -0.830456 Vib (Bot) 6 0.361606D+00 -0.441764 -1.017200 Vib (Bot) 7 0.254009D+00 -0.595150 -1.370384 Vib (V=0) 0.909513D+01 0.958809 2.207739 Vib (V=0) 1 0.198625D+01 0.298035 0.686250 Vib (V=0) 2 0.161283D+01 0.207588 0.477989 Vib (V=0) 3 0.136741D+01 0.135897 0.312915 Vib (V=0) 4 0.121985D+01 0.086308 0.198732 Vib (V=0) 5 0.116330D+01 0.065691 0.151260 Vib (V=0) 6 0.111706D+01 0.048075 0.110697 Vib (V=0) 7 0.106082D+01 0.025642 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007350 -0.000005598 0.000001737 2 1 -0.000001148 -0.000000585 -0.000001236 3 1 -0.000002686 -0.000000017 0.000000857 4 6 -0.000000842 0.000003964 -0.000002690 5 1 -0.000002649 0.000000246 0.000001339 6 1 -0.000002362 -0.000002057 0.000000657 7 6 -0.000000256 -0.000001499 -0.000001693 8 1 0.000000120 0.000000008 -0.000000311 9 6 -0.000006909 0.000013769 0.000013028 10 1 -0.000000943 0.000000041 -0.000000756 11 6 0.000011445 -0.000008032 -0.000007710 12 6 0.000002683 0.000000184 -0.000000812 13 1 0.000000734 -0.000001037 -0.000001500 14 1 -0.000001967 0.000000814 -0.000001737 15 1 -0.000001114 -0.000000020 0.000002205 16 1 -0.000001456 -0.000000181 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013769 RMS 0.000004185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016514 RMS 0.000002224 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 --- -0.10197 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56159 Eigenvalues --- 0.56701 0.64385 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R4 R7 R3 R9 D4 1 0.59266 0.59265 -0.16021 0.15735 -0.15621 D2 D40 D36 R12 R10 1 0.15617 -0.13974 0.13973 -0.13640 -0.13639 Angle between quadratic step and forces= 74.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010085 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 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R3 2.61115 0.00000 0.00000 -0.00002 -0.00002 2.61113 R4 3.99623 0.00000 0.00000 0.00007 0.00007 3.99631 R5 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 3.99632 0.00000 0.00000 -0.00001 -0.00001 3.99631 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.66660 0.00000 0.00000 0.00002 0.00002 2.66662 R10 2.60738 0.00000 0.00000 -0.00001 -0.00001 2.60737 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.60741 -0.00002 0.00000 -0.00004 -0.00004 2.60737 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R15 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A2 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A3 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56400 A4 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A5 1.57203 0.00000 0.00000 0.00005 0.00005 1.57208 A6 1.91786 0.00000 0.00000 0.00003 0.00003 1.91790 A7 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A8 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A9 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A10 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A11 1.56393 0.00000 0.00000 0.00007 0.00007 1.56400 A12 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57208 A13 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A14 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A15 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A16 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A17 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A18 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A19 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A20 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A21 1.52542 0.00000 0.00000 -0.00005 -0.00005 1.52537 A22 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A23 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A26 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A27 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A28 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A29 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A30 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 2.71444 0.00000 0.00000 -0.00014 -0.00014 2.71430 D3 -1.78027 0.00000 0.00000 -0.00016 -0.00016 -1.78042 D4 -2.71426 0.00000 0.00000 -0.00005 -0.00005 -2.71430 D5 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D6 1.78857 0.00000 0.00000 -0.00010 -0.00010 1.78846 D7 1.78056 0.00000 0.00000 -0.00013 -0.00013 1.78042 D8 -1.78828 0.00000 0.00000 -0.00018 -0.00018 -1.78846 D9 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D10 3.05434 0.00000 0.00000 0.00010 0.00010 3.05445 D11 -1.04980 0.00000 0.00000 0.00009 0.00009 -1.04971 D12 0.92846 0.00000 0.00000 0.00008 0.00008 0.92854 D13 -1.23558 0.00000 0.00000 0.00008 0.00008 -1.23549 D14 0.94347 0.00000 0.00000 0.00007 0.00007 0.94354 D15 2.92173 0.00000 0.00000 0.00005 0.00005 2.92178 D16 0.90869 0.00000 0.00000 0.00013 0.00013 0.90882 D17 3.08774 0.00000 0.00000 0.00011 0.00011 3.08785 D18 -1.21718 0.00000 0.00000 0.00010 0.00010 -1.21709 D19 -0.90901 0.00000 0.00000 0.00019 0.00019 -0.90882 D20 1.21689 0.00000 0.00000 0.00020 0.00020 1.21709 D21 -3.08805 0.00000 0.00000 0.00020 0.00020 -3.08785 D22 -3.05465 0.00000 0.00000 0.00020 0.00020 -3.05445 D23 -0.92875 0.00000 0.00000 0.00021 0.00021 -0.92854 D24 1.04950 0.00000 0.00000 0.00021 0.00021 1.04971 D25 1.23527 0.00000 0.00000 0.00022 0.00022 1.23549 D26 -2.92201 0.00000 0.00000 0.00023 0.00023 -2.92178 D27 -0.94377 0.00000 0.00000 0.00023 0.00023 -0.94354 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 2.96269 0.00000 0.00000 -0.00007 -0.00007 2.96262 D30 -2.96260 0.00000 0.00000 -0.00002 -0.00002 -2.96262 D31 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D32 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D33 2.73957 0.00000 0.00000 -0.00003 -0.00003 2.73954 D34 0.01222 0.00000 0.00000 -0.00003 -0.00003 0.01219 D35 1.04069 0.00000 0.00000 0.00001 0.00001 1.04069 D36 -0.58421 0.00000 0.00000 -0.00003 -0.00003 -0.58424 D37 2.97162 0.00000 0.00000 -0.00003 -0.00003 2.97159 D38 -1.04077 0.00000 0.00000 0.00007 0.00007 -1.04069 D39 -2.97166 0.00000 0.00000 0.00007 0.00007 -2.97159 D40 0.58423 0.00000 0.00000 0.00001 0.00001 0.58424 D41 1.91870 0.00000 0.00000 0.00002 0.00002 1.91871 D42 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01219 D43 -2.73949 0.00000 0.00000 -0.00005 -0.00005 -2.73954 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.420137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,12) 2.1148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R10 R(7,12) 1.3798 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0856 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9022 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.6132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6494 -DE/DX = 0.0 ! ! A5 A(3,1,11) 90.0709 -DE/DX = 0.0 ! ! A6 A(4,1,11) 109.8854 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9035 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.648 -DE/DX = 0.0 ! ! A9 A(1,4,12) 109.8886 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2057 -DE/DX = 0.0 ! ! A11 A(5,4,12) 89.6066 -DE/DX = 0.0 ! ! A12 A(6,4,12) 90.0744 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3422 -DE/DX = 0.0 ! ! A14 A(8,7,12) 120.1411 -DE/DX = 0.0 ! ! A15 A(9,7,12) 120.7125 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.3428 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7124 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.1412 -DE/DX = 0.0 ! ! A19 A(1,11,9) 99.925 -DE/DX = 0.0 ! ! A20 A(1,11,13) 102.0624 -DE/DX = 0.0 ! ! A21 A(1,11,14) 87.4001 -DE/DX = 0.0 ! ! A22 A(9,11,13) 120.9597 -DE/DX = 0.0 ! ! A23 A(9,11,14) 121.7633 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.3664 -DE/DX = 0.0 ! ! A25 A(4,12,7) 99.9209 -DE/DX = 0.0 ! ! A26 A(4,12,15) 87.3972 -DE/DX = 0.0 ! ! A27 A(4,12,16) 102.0667 -DE/DX = 0.0 ! ! A28 A(7,12,15) 121.7652 -DE/DX = 0.0 ! ! A29 A(7,12,16) 120.9591 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.3663 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.5262 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -102.0017 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -155.5154 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0052 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 102.4773 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 102.0184 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -102.461 -DE/DX = 0.0 ! ! D9 D(11,1,4,12) 0.0111 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 175.0008 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -60.1488 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 53.1969 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -70.7933 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 54.057 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 167.4027 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) 52.0644 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 176.9147 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -69.7395 -DE/DX = 0.0 ! ! D19 D(1,4,12,7) -52.0826 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 69.7225 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -176.9323 -DE/DX = 0.0 ! ! D22 D(5,4,12,7) -175.0184 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -53.2133 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) 60.1319 -DE/DX = 0.0 ! ! D25 D(6,4,12,7) 70.7758 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -167.4191 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -54.0739 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 169.7494 -DE/DX = 0.0 ! ! D30 D(12,7,9,10) -169.7444 -DE/DX = 0.0 ! ! D31 D(12,7,9,11) 0.0042 -DE/DX = 0.0 ! ! D32 D(8,7,12,4) -109.9345 -DE/DX = 0.0 ! ! D33 D(8,7,12,15) 156.9657 -DE/DX = 0.0 ! ! D34 D(8,7,12,16) 0.7 -DE/DX = 0.0 ! ! D35 D(9,7,12,4) 59.6269 -DE/DX = 0.0 ! ! D36 D(9,7,12,15) -33.4729 -DE/DX = 0.0 ! ! D37 D(9,7,12,16) 170.2614 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) -59.6315 -DE/DX = 0.0 ! ! D39 D(7,9,11,13) -170.2637 -DE/DX = 0.0 ! ! D40 D(7,9,11,14) 33.4739 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) 109.9333 -DE/DX = 0.0 ! ! D42 D(10,9,11,13) -0.6989 -DE/DX = 0.0 ! ! D43 D(10,9,11,14) -156.9613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|FP1615|23-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.32051282,0.65934065,0.|H,-0.20724818,1.215088 65,0.764892|H,0.48390082,1.21178865,-0.917451|C,0.32120382,-0.72241935 ,-0.000152|H,-0.20606518,-1.27888135,0.764551|H,0.48522982,-1.27447735 ,-0.917722|C,3.03786382,-0.73594935,-0.031132|H,3.62427282,-1.25301635 ,-0.790174|C,3.03720982,0.67515365,-0.031193|H,3.62312282,1.19270665,- 0.790283|C,2.15633682,1.37947565,0.763663|C,2.15759982,-1.44101135,0.7 63709|H,2.04217282,2.44983965,0.654854|H,1.84106982,1.00932265,1.73424 9|H,1.84188682,-1.07109235,1.734231|H,2.04441782,-2.51148335,0.654949| |Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.656e-010|RMSF= 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 16:49:59 2018.