Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5908. 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 18-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_llt15_freq.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.3791 1.41017 0.50972 H -0.06394 1.04009 1.4804 H -0.26499 2.48056 0.40097 C -1.26004 0.70596 -0.28511 H -1.84596 1.22354 -1.04418 C -1.26055 -0.7051 -0.28511 C -0.38014 -1.40996 0.50973 H -0.26676 -2.48042 0.40094 H -1.84685 -1.22225 -1.04418 H -0.06464 -1.04009 1.48037 C 1.45629 -0.69138 -0.25406 H 1.98363 -1.24765 0.51078 H 1.29247 -1.24357 -1.17157 C 1.45675 0.69044 -0.254 H 1.29338 1.24281 -1.17149 H 1.98451 1.24626 0.51089 Add virtual bond connecting atoms C11 and C7 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0819 estimate D2E/DX2 ! ! R3 R(1,4) 1.3798 estimate D2E/DX2 ! ! R4 R(1,14) 2.1146 estimate D2E/DX2 ! ! R5 R(4,5) 1.0897 estimate D2E/DX2 ! ! R6 R(4,6) 1.4111 estimate D2E/DX2 ! ! R7 R(6,7) 1.3797 estimate D2E/DX2 ! ! R8 R(6,9) 1.0897 estimate D2E/DX2 ! ! R9 R(7,8) 1.0819 estimate D2E/DX2 ! ! R10 R(7,10) 1.0856 estimate D2E/DX2 ! ! R11 R(7,11) 2.1148 estimate D2E/DX2 ! ! R12 R(11,12) 1.0828 estimate D2E/DX2 ! ! R13 R(11,13) 1.0833 estimate D2E/DX2 ! ! R14 R(11,14) 1.3818 estimate D2E/DX2 ! ! R15 R(14,15) 1.0833 estimate D2E/DX2 ! ! R16 R(14,16) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3612 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7654 estimate D2E/DX2 ! ! A3 A(2,1,14) 87.4128 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.9563 estimate D2E/DX2 ! ! A5 A(3,1,14) 102.0557 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.9354 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.1437 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.7054 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.3458 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.7059 estimate D2E/DX2 ! ! A11 A(4,6,9) 118.3455 estimate D2E/DX2 ! ! A12 A(7,6,9) 120.1436 estimate D2E/DX2 ! ! A13 A(6,7,8) 120.957 estimate D2E/DX2 ! ! A14 A(6,7,10) 121.7673 estimate D2E/DX2 ! ! A15 A(6,7,11) 99.9313 estimate D2E/DX2 ! ! A16 A(8,7,10) 113.362 estimate D2E/DX2 ! ! A17 A(8,7,11) 102.0562 estimate D2E/DX2 ! ! A18 A(10,7,11) 87.4081 estimate D2E/DX2 ! ! A19 A(7,11,12) 89.6133 estimate D2E/DX2 ! ! A20 A(7,11,13) 90.0789 estimate D2E/DX2 ! ! A21 A(7,11,14) 109.881 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.2059 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.899 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.6513 estimate D2E/DX2 ! ! A25 A(1,14,11) 109.8823 estimate D2E/DX2 ! ! A26 A(1,14,15) 90.081 estimate D2E/DX2 ! ! A27 A(1,14,16) 89.6171 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.6501 estimate D2E/DX2 ! ! A29 A(11,14,16) 120.8968 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.2064 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 156.9496 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -33.495 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.7071 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 170.2626 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -109.9228 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 59.6326 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 69.7327 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -167.4053 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -53.1988 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -176.9244 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -54.0624 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 60.144 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -52.0762 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 70.7858 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -175.0078 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.001 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -169.7394 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 169.7403 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,6,7,8) -170.2587 estimate D2E/DX2 ! ! D21 D(4,6,7,10) 33.489 estimate D2E/DX2 ! ! D22 D(4,6,7,11) -59.6307 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -0.7023 estimate D2E/DX2 ! ! D24 D(9,6,7,10) -156.9546 estimate D2E/DX2 ! ! D25 D(9,6,7,11) 109.9257 estimate D2E/DX2 ! ! D26 D(6,7,11,12) 175.0119 estimate D2E/DX2 ! ! D27 D(6,7,11,13) -70.7822 estimate D2E/DX2 ! ! D28 D(6,7,11,14) 52.0799 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -60.1406 estimate D2E/DX2 ! ! D30 D(8,7,11,13) 54.0653 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 176.9275 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 53.2021 estimate D2E/DX2 ! ! D33 D(10,7,11,13) 167.408 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -69.7299 estimate D2E/DX2 ! ! D35 D(7,11,14,1) -0.0024 estimate D2E/DX2 ! ! D36 D(7,11,14,15) -102.4795 estimate D2E/DX2 ! ! D37 D(7,11,14,16) 102.0104 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -102.0106 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 155.5122 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0022 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 102.4718 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0054 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -155.5154 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 -0.379100 1.410174 0.509716 2 1 0 -0.063944 1.040087 1.480396 3 1 0 -0.264989 2.480562 0.400966 4 6 0 -1.260042 0.705956 -0.285108 5 1 0 -1.845962 1.223535 -1.044184 6 6 0 -1.260553 -0.705101 -0.285106 7 6 0 -0.380144 -1.409962 0.509726 8 1 0 -0.266760 -2.480421 0.400942 9 1 0 -1.846850 -1.222253 -1.044183 10 1 0 -0.064639 -1.040093 1.480374 11 6 0 1.456285 -0.691381 -0.254056 12 1 0 1.983634 -1.247649 0.510783 13 1 0 1.292473 -1.243574 -1.171567 14 6 0 1.456745 0.690439 -0.253995 15 1 0 1.293384 1.242805 -1.171488 16 1 0 1.984509 1.246256 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081933 1.811231 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425508 2.755821 3.407388 1.411057 2.153727 7 C 2.820136 2.654227 3.893747 2.425508 3.390953 8 H 3.893736 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830200 4.278034 2.153724 2.445788 10 H 2.654218 2.080180 3.687855 2.755831 3.830211 11 C 2.892839 2.883991 3.667841 3.054824 3.898210 12 H 3.556197 3.219699 4.355218 3.869296 4.815649 13 H 3.558546 3.753383 4.332175 3.331938 3.994074 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377322 2.985954 2.536371 2.755696 3.141985 16 H 2.369286 2.275654 2.568236 3.384177 4.134162 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145016 2.483557 0.000000 10 H 2.158553 1.085589 1.811235 3.095617 0.000000 11 C 2.717050 2.114756 2.568768 3.437561 2.333036 12 H 3.384161 2.369344 2.568281 4.134147 2.275656 13 H 2.755668 2.377410 2.536490 3.141979 2.985959 14 C 3.054866 2.892942 3.667937 3.898272 2.883988 15 H 3.332057 3.558700 4.332320 3.994219 3.753428 16 H 3.869346 3.556273 4.355275 4.815715 3.219672 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146935 0.000000 15 H 2.146927 3.083641 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083641 1.082831 1.818811 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 -0.379104 1.410173 0.509716 2 1 0 -0.063947 1.040087 1.480396 3 1 0 -0.264996 2.480561 0.400966 4 6 0 -1.260044 0.705952 -0.285108 5 1 0 -1.845965 1.223530 -1.044184 6 6 0 -1.260551 -0.705105 -0.285106 7 6 0 -0.380140 -1.409963 0.509726 8 1 0 -0.266753 -2.480422 0.400942 9 1 0 -1.846847 -1.222258 -1.044183 10 1 0 -0.064636 -1.040093 1.480374 11 6 0 1.456287 -0.691377 -0.254056 12 1 0 1.983637 -1.247644 0.510783 13 1 0 1.292476 -1.243570 -1.171567 14 6 0 1.456743 0.690443 -0.253995 15 1 0 1.293380 1.242809 -1.171488 16 1 0 1.984505 1.246261 0.510894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996547 3.8658981 2.4557278 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.716402726367 2.664840446869 0.963223850955 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 -0.120842237529 1.965479040362 2.797543213624 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 -0.500769855596 4.687581227035 0.757716134004 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 -2.381138116303 1.334056624213 -0.538775832890 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 -3.488369192792 2.312136083746 -1.973221586936 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 C6 Shell 6 SP 6 bf 12 - 15 -2.382096294450 -1.332454666374 -0.538772053437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.718360667109 -2.664444256130 0.963242748216 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 20 - 20 -0.504090290905 -4.687318002208 0.757670780576 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 H9 Shell 9 S 6 bf 21 - 21 -3.490034318526 -2.309733420037 -1.973219697210 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 H10 Shell 10 S 6 bf 22 - 22 -0.122144582106 -1.965491470409 2.797501639649 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 2.751983400296 -1.306513237480 -0.480096057011 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 H12 Shell 12 S 6 bf 27 - 27 3.748531532324 -2.357704621516 0.965240188739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.442426507020 -2.350007647398 -2.213940570921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752845357227 1.304748129890 -0.479980783717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.444134881515 2.348567729965 -2.213791282557 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 3.750171836827 2.355092834533 0.965449948339 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 144.0473337511 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) = 0.112860201977 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08914 0.47058 0.36866 -0.04135 2 1PX -0.04154 0.11786 -0.05606 0.05850 0.16479 3 1PY -0.09845 0.03976 0.01118 0.08491 0.02302 4 1PZ -0.05786 0.03545 -0.05757 0.12105 0.05066 5 2 H 1S 0.16153 -0.00769 0.17522 0.23630 0.03392 6 3 H 1S 0.12146 -0.01621 0.22682 0.21651 0.00736 7 4 C 1S 0.42084 -0.30389 0.28787 -0.26962 -0.18317 8 1PX 0.08917 0.01590 0.08319 0.14997 0.01596 9 1PY -0.06858 0.06946 0.20462 0.20387 -0.12115 10 1PZ 0.05901 -0.01160 0.06470 0.17740 -0.00873 11 5 H 1S 0.13874 -0.12357 0.13521 -0.18306 -0.11908 12 6 C 1S 0.42084 -0.30397 -0.28781 -0.26960 0.18319 13 1PX 0.08921 0.01582 -0.08305 0.14982 -0.01607 14 1PY 0.06852 -0.06942 0.20470 -0.20399 -0.12112 15 1PZ 0.05901 -0.01161 -0.06470 0.17740 0.00870 16 7 C 1S 0.34937 -0.08928 -0.47057 0.36868 0.04131 17 1PX -0.04148 0.11783 0.05603 0.05843 -0.16476 18 1PY 0.09848 -0.03984 0.01115 -0.08495 0.02313 19 1PZ -0.05786 0.03547 0.05757 0.12104 -0.05068 20 8 H 1S 0.12145 -0.01627 -0.22681 0.21651 -0.00738 21 9 H 1S 0.13873 -0.12360 -0.13519 -0.18305 0.11911 22 10 H 1S 0.16152 -0.00774 -0.17522 0.23630 -0.03396 23 11 C 1S 0.27691 0.50622 -0.11943 -0.12805 -0.40902 24 1PX -0.04591 0.04489 0.03284 -0.05742 -0.03685 25 1PY 0.06284 0.14401 0.08512 -0.08310 0.27845 26 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00321 27 12 H 1S 0.11315 0.21070 -0.07935 -0.01908 -0.28970 28 13 H 1S 0.11887 0.19665 -0.08210 -0.05944 -0.27198 29 14 C 1S 0.27692 0.50626 0.11927 -0.12800 0.40902 30 1PX -0.04596 0.04479 -0.03281 -0.05737 0.03705 31 1PY -0.06280 -0.14402 0.08519 0.08317 0.27841 32 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00320 33 15 H 1S 0.11888 0.19668 0.08204 -0.05941 0.27198 34 16 H 1S 0.11316 0.21073 0.07928 -0.01905 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.23981 0.06011 -0.00923 -0.00422 0.02878 2 1PX -0.14992 -0.01531 0.08315 0.24086 0.00966 3 1PY -0.11910 0.34625 0.09865 0.04805 0.04884 4 1PZ -0.25304 -0.15533 0.15888 0.30690 0.14777 5 2 H 1S -0.24393 -0.14802 0.10467 0.23690 0.10527 6 3 H 1S -0.18742 0.26315 0.05769 0.03526 0.03375 7 4 C 1S 0.28061 0.00140 0.02507 -0.01990 -0.01975 8 1PX -0.07040 -0.13011 -0.20767 -0.18669 -0.14014 9 1PY 0.16667 0.29729 -0.03795 -0.28598 0.05551 10 1PZ -0.11742 -0.23166 -0.13230 -0.16009 -0.07076 11 5 H 1S 0.25963 0.24394 0.13829 0.04725 0.10221 12 6 C 1S -0.28060 0.00140 0.02506 -0.01988 -0.01978 13 1PX 0.07052 -0.13032 -0.20764 -0.18648 -0.14026 14 1PY 0.16662 -0.29720 0.03811 0.28611 -0.05541 15 1PZ 0.11741 -0.23166 -0.13230 -0.16009 -0.07087 16 7 C 1S 0.23981 0.06011 -0.00922 -0.00421 0.02875 17 1PX 0.14985 -0.01556 0.08309 0.24083 0.00968 18 1PY -0.11921 -0.34623 -0.09872 -0.04820 -0.04910 19 1PZ 0.25303 -0.15533 0.15887 0.30692 0.14770 20 8 H 1S 0.18743 0.26314 0.05770 0.03524 0.03392 21 9 H 1S -0.25962 0.24395 0.13828 0.04725 0.10228 22 10 H 1S 0.24392 -0.14803 0.10467 0.23692 0.10517 23 11 C 1S -0.14377 0.01033 -0.00305 -0.02073 0.02209 24 1PX -0.03180 0.00556 0.20017 -0.10992 -0.11552 25 1PY 0.09366 -0.09576 -0.04469 -0.19057 0.56148 26 1PZ 0.04972 -0.13621 0.42617 -0.22208 -0.02987 27 12 H 1S -0.07764 -0.02113 0.28214 -0.07466 -0.25520 28 13 H 1S -0.12472 0.11911 -0.24210 0.19871 -0.17009 29 14 C 1S 0.14378 0.01032 -0.00306 -0.02073 0.02210 30 1PX 0.03188 0.00562 0.20019 -0.10978 -0.11590 31 1PY 0.09362 0.09576 0.04452 0.19067 -0.56141 32 1PZ -0.04973 -0.13621 0.42619 -0.22205 -0.02988 33 15 H 1S 0.12473 0.11910 -0.24211 0.19870 -0.17012 34 16 H 1S 0.07763 -0.02115 0.28215 -0.07467 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.05077 0.00710 0.05266 0.00572 -0.01051 2 1PX 0.08775 0.31290 -0.11406 -0.07409 0.10594 3 1PY 0.48464 0.04623 0.01149 0.32997 -0.05701 4 1PZ -0.11750 -0.22650 -0.29452 -0.03730 0.23684 5 2 H 1S -0.18661 -0.09144 -0.20039 -0.15846 0.18458 6 3 H 1S 0.34733 0.08500 0.05376 0.26971 -0.06261 7 4 C 1S -0.06366 -0.02317 -0.06555 0.04695 0.02029 8 1PX -0.14287 0.28476 0.25085 -0.04258 -0.14719 9 1PY 0.00415 -0.18501 -0.02534 -0.38704 -0.00529 10 1PZ -0.20140 -0.27602 0.20689 0.19841 -0.13758 11 5 H 1S 0.12703 -0.05472 -0.27251 -0.22245 0.16194 12 6 C 1S 0.06366 -0.02304 0.06560 0.04695 -0.02030 13 1PX 0.14279 0.28443 -0.25140 -0.04227 0.14721 14 1PY 0.00399 0.18476 -0.02550 0.38708 -0.00543 15 1PZ 0.20139 -0.27638 -0.20637 0.19842 0.13752 16 7 C 1S 0.05078 0.00699 -0.05267 0.00573 0.01051 17 1PX -0.08743 0.31305 0.11348 -0.07432 -0.10594 18 1PY 0.48469 -0.04640 0.01149 -0.32992 -0.05688 19 1PZ 0.11759 -0.22591 0.29494 -0.03736 -0.23683 20 8 H 1S -0.34732 0.08488 -0.05392 0.26971 0.06257 21 9 H 1S -0.12698 -0.05421 0.27261 -0.22248 -0.16191 22 10 H 1S 0.18667 -0.09103 0.20056 -0.15850 -0.18455 23 11 C 1S 0.02239 -0.01005 -0.00107 0.00358 0.00033 24 1PX 0.00027 -0.30312 0.11948 0.16841 0.15847 25 1PY -0.00340 0.03424 0.00176 0.10866 -0.00103 26 1PZ 0.04543 0.18975 0.26971 -0.04924 0.37575 27 12 H 1S 0.03491 -0.02483 0.20552 -0.00886 0.28236 28 13 H 1S -0.02449 -0.09185 -0.19974 -0.03136 -0.27940 29 14 C 1S -0.02238 -0.01004 0.00108 0.00357 -0.00033 30 1PX -0.00030 -0.30339 -0.11889 0.16832 -0.15851 31 1PY -0.00369 -0.03405 0.00191 -0.10877 -0.00089 32 1PZ -0.04544 0.18927 -0.27005 -0.04931 -0.37575 33 15 H 1S 0.02439 -0.09151 0.19989 -0.03131 0.27940 34 16 H 1S -0.03504 -0.02521 -0.20547 -0.00889 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S -0.05741 0.04468 0.08134 0.01827 0.04930 2 1PX -0.46779 0.03692 0.47976 -0.02990 0.34797 3 1PY 0.16014 -0.03882 -0.14490 -0.00651 -0.09838 4 1PZ 0.26449 0.04154 -0.28358 0.02131 -0.17989 5 2 H 1S -0.00624 0.09708 -0.01208 0.07276 -0.01736 6 3 H 1S 0.04132 -0.00884 -0.00709 0.00187 0.02129 7 4 C 1S -0.00051 -0.00639 0.00425 -0.01679 0.05369 8 1PX -0.20517 0.34262 -0.22900 0.34353 -0.30370 9 1PY 0.03528 -0.02214 0.04744 -0.00941 0.00301 10 1PZ 0.25294 -0.29765 0.20913 -0.29242 0.29853 11 5 H 1S -0.05373 0.00685 0.03356 0.01101 -0.00100 12 6 C 1S 0.00046 -0.00639 0.00424 0.01679 -0.05368 13 1PX 0.20787 0.34103 -0.22870 -0.34379 0.30369 14 1PY 0.03529 0.02162 -0.04727 -0.00921 0.00278 15 1PZ -0.25525 -0.29567 0.20884 0.29265 -0.29851 16 7 C 1S 0.05773 0.04422 0.08134 -0.01817 -0.04927 17 1PX 0.46821 0.03335 0.47986 0.03044 -0.34797 18 1PY 0.16012 0.03757 0.14458 -0.00637 -0.09811 19 1PZ -0.26420 0.04357 -0.28360 -0.02164 0.17987 20 8 H 1S -0.04139 -0.00854 -0.00708 -0.00186 -0.02130 21 9 H 1S 0.05378 0.00643 0.03357 -0.01097 0.00101 22 10 H 1S 0.00700 0.09702 -0.01200 -0.07276 0.01736 23 11 C 1S -0.02582 -0.07501 -0.04542 0.07009 0.05846 24 1PX -0.21620 0.47817 0.21452 -0.48704 -0.34847 25 1PY 0.02315 0.09975 0.04212 -0.07011 -0.05621 26 1PZ 0.10825 -0.18620 -0.09101 0.19694 0.14645 27 12 H 1S -0.05224 -0.00987 -0.04852 -0.04308 0.00079 28 13 H 1S -0.07575 -0.02319 -0.04272 -0.03129 -0.00195 29 14 C 1S 0.02524 -0.07522 -0.04534 -0.07016 -0.05849 30 1PX 0.21988 0.47640 0.21389 0.48722 0.34848 31 1PY 0.02224 -0.10024 -0.04218 -0.07048 -0.05645 32 1PZ -0.10967 -0.18534 -0.09076 -0.19703 -0.14646 33 15 H 1S 0.07558 -0.02378 -0.04277 0.03126 0.00195 34 16 H 1S 0.05217 -0.01027 -0.04857 0.04303 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03963 -0.14395 0.02918 -0.01868 0.14548 2 1PX 0.13022 0.22022 -0.00107 0.00924 -0.10960 3 1PY 0.22592 0.08909 0.00190 0.04001 -0.40394 4 1PZ 0.02710 0.31198 0.00550 -0.01831 0.07991 5 2 H 1S 0.07518 -0.20599 -0.01953 0.03865 -0.28612 6 3 H 1S -0.24691 0.04560 -0.02654 -0.02827 0.29816 7 4 C 1S -0.14328 0.07212 0.00625 0.02411 -0.24198 8 1PX 0.05747 0.29670 0.00659 0.00122 -0.07245 9 1PY 0.56919 0.06205 -0.03705 0.01720 -0.15063 10 1PZ 0.04745 0.29516 -0.00634 0.00462 -0.06981 11 5 H 1S -0.11079 0.31077 0.01449 -0.02072 0.16597 12 6 C 1S 0.14329 0.07208 -0.00629 0.02411 -0.24196 13 1PX -0.05701 0.29663 -0.00662 0.00120 -0.07231 14 1PY 0.56922 -0.06234 -0.03702 -0.01729 0.15072 15 1PZ -0.04741 0.29517 0.00633 0.00464 -0.06979 16 7 C 1S 0.03962 -0.14394 -0.02913 -0.01876 0.14548 17 1PX -0.13002 0.22016 0.00105 0.00922 -0.10929 18 1PY 0.22598 -0.08928 0.00194 -0.04000 0.40400 19 1PZ -0.02705 0.31194 -0.00547 -0.01830 0.07992 20 8 H 1S 0.24690 0.04555 0.02655 -0.02820 0.29815 21 9 H 1S 0.11082 0.31076 -0.01447 -0.02076 0.16600 22 10 H 1S -0.07521 -0.20596 0.01946 0.03868 -0.28613 23 11 C 1S 0.01088 0.00310 0.20535 -0.02477 0.01618 24 1PX -0.00024 -0.01141 -0.06775 -0.17225 -0.00052 25 1PY 0.02360 -0.00186 0.62750 0.02213 -0.01614 26 1PZ 0.00049 -0.00451 0.02644 -0.39926 -0.04773 27 12 H 1S 0.00908 0.00535 0.16491 0.41266 0.02805 28 13 H 1S 0.00329 -0.00745 0.16692 -0.36543 -0.06332 29 14 C 1S -0.01088 0.00310 -0.20525 -0.02523 0.01616 30 1PX 0.00026 -0.01141 0.06857 -0.17211 -0.00050 31 1PY 0.02361 0.00187 0.62753 -0.02057 0.01621 32 1PZ -0.00049 -0.00451 -0.02548 -0.39935 -0.04774 33 15 H 1S -0.00329 -0.00744 -0.16613 -0.36584 -0.06335 34 16 H 1S -0.00909 0.00534 -0.16588 0.41231 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21325 -0.16702 0.39963 0.00827 -0.18648 2 1PX 0.23196 -0.01913 0.04590 -0.01075 -0.05104 3 1PY 0.03835 0.11579 0.14273 0.01552 -0.36977 4 1PZ 0.34153 -0.15102 0.14485 0.01116 0.00777 5 2 H 1S -0.20170 0.31405 -0.32115 0.00314 0.02461 6 3 H 1S 0.14869 -0.00124 -0.38447 -0.00022 0.43418 7 4 C 1S 0.35202 0.34046 -0.00612 0.07390 -0.15143 8 1PX 0.24869 -0.13148 -0.05835 -0.04248 -0.07862 9 1PY 0.03107 -0.05527 -0.03309 0.00465 0.28461 10 1PZ 0.17393 -0.15553 -0.08059 -0.07033 -0.10175 11 5 H 1S -0.04804 -0.39977 -0.05197 -0.11423 -0.11041 12 6 C 1S -0.35202 -0.34050 -0.00618 -0.07388 0.15158 13 1PX -0.24869 0.13145 -0.05832 0.04249 0.07879 14 1PY 0.03124 -0.05535 0.03308 0.00460 0.28443 15 1PZ -0.17397 0.15556 -0.08057 0.07034 0.10168 16 7 C 1S 0.21326 0.16700 0.39961 -0.00834 0.18649 17 1PX -0.23195 0.01921 0.04582 0.01074 0.05086 18 1PY 0.03855 0.11577 -0.14270 0.01553 -0.36978 19 1PZ -0.34153 0.15097 0.14484 -0.01117 -0.00767 20 8 H 1S -0.14867 0.00125 -0.38441 0.00029 -0.43417 21 9 H 1S 0.04799 0.39982 -0.05192 0.11421 0.11021 22 10 H 1S 0.20169 -0.31400 -0.32116 -0.00308 -0.02471 23 11 C 1S 0.00712 0.08901 0.09918 -0.47068 0.02666 24 1PX 0.01917 0.03855 0.02246 -0.13203 -0.00502 25 1PY 0.00764 0.02369 -0.06795 -0.03091 0.04020 26 1PZ -0.00279 0.01454 -0.01962 -0.06240 -0.02922 27 12 H 1S -0.00308 -0.07175 -0.07818 0.40778 0.02337 28 13 H 1S -0.00443 -0.03600 -0.10355 0.25296 -0.01886 29 14 C 1S -0.00711 -0.08902 0.09924 0.47074 -0.02662 30 1PX -0.01918 -0.03854 0.02253 0.13203 0.00505 31 1PY 0.00765 0.02371 0.06788 -0.03097 0.04022 32 1PZ 0.00276 -0.01453 -0.01963 0.06238 0.02921 33 15 H 1S 0.00440 0.03602 -0.10358 -0.25303 0.01882 34 16 H 1S 0.00309 0.07176 -0.07820 -0.40783 -0.02340 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09245 -0.00096 0.10175 0.31170 2 1PX -0.12656 0.00475 0.04617 0.02335 3 1PY 0.14319 0.02440 -0.01128 -0.08955 4 1PZ -0.22867 -0.01034 0.05692 0.17356 5 2 H 1S 0.17189 0.01573 -0.12836 -0.38432 6 3 H 1S -0.19911 -0.02454 -0.06169 -0.10428 7 4 C 1S -0.29827 0.01268 0.01756 0.06274 8 1PX 0.06794 0.01024 -0.03855 -0.19796 9 1PY -0.24344 -0.02372 0.01502 0.05213 10 1PZ 0.12818 0.01396 -0.02870 -0.26131 11 5 H 1S 0.39640 0.01086 -0.05137 -0.28376 12 6 C 1S -0.29819 -0.01262 0.01758 -0.06274 13 1PX 0.06812 -0.01040 -0.03848 0.19800 14 1PY 0.24353 -0.02376 -0.01489 0.05199 15 1PZ 0.12820 -0.01408 -0.02858 0.26132 16 7 C 1S 0.09254 0.00137 0.10169 -0.31173 17 1PX -0.12666 -0.00455 0.04620 -0.02344 18 1PY -0.14328 0.02444 0.01114 -0.08954 19 1PZ -0.22871 0.01055 0.05684 -0.17358 20 8 H 1S -0.19932 0.02429 -0.06176 0.10429 21 9 H 1S 0.39642 -0.01106 -0.05125 0.28376 22 10 H 1S 0.17193 -0.01624 -0.12823 0.38436 23 11 C 1S -0.04502 0.10695 -0.35946 0.06476 24 1PX -0.00375 -0.16406 -0.05185 -0.01039 25 1PY 0.03317 0.00577 0.27296 -0.01620 26 1PZ 0.00747 -0.45108 0.04844 0.00111 27 12 H 1S 0.04077 0.27162 0.33085 -0.05591 28 13 H 1S 0.04558 -0.42568 0.37518 -0.05671 29 14 C 1S -0.04499 -0.10834 -0.35897 -0.06471 30 1PX -0.00376 0.16384 -0.05266 0.01039 31 1PY -0.03314 0.00456 -0.27290 -0.01616 32 1PZ 0.00748 0.45124 0.04668 -0.00112 33 15 H 1S 0.04555 0.42711 0.37346 0.05665 34 16 H 1S 0.04073 -0.27031 0.33182 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98517 3 1PY 0.03046 -0.00289 1.08814 4 1PZ 0.03544 0.02435 -0.04794 1.07115 5 2 H 1S 0.55215 0.24650 -0.30661 0.70778 0.85080 6 3 H 1S 0.55284 0.07312 0.80673 -0.10556 -0.00634 7 4 C 1S 0.29853 -0.33413 -0.25593 -0.27037 0.00167 8 1PX 0.36424 0.19603 -0.34420 -0.51659 -0.02995 9 1PY 0.23866 -0.30671 -0.06620 -0.18056 -0.00605 10 1PZ 0.25174 -0.62764 -0.12746 0.07674 0.00070 11 5 H 1S -0.01270 0.01420 0.00701 0.02011 0.07758 12 6 C 1S -0.00276 0.00242 0.01311 -0.00891 -0.01653 13 1PX 0.00709 0.00220 -0.01876 0.01477 0.03883 14 1PY -0.00747 0.02566 0.01551 0.00068 -0.01709 15 1PZ -0.01580 0.02080 0.00112 -0.01488 -0.03441 16 7 C 1S -0.03377 -0.04139 0.02948 0.01850 0.00452 17 1PX -0.04142 -0.22931 0.07235 0.12794 0.00088 18 1PY -0.02946 -0.07217 0.02696 0.04454 0.01641 19 1PZ 0.01851 0.12791 -0.04463 -0.11507 0.00241 20 8 H 1S 0.01344 0.01322 -0.00997 -0.00218 0.00060 21 9 H 1S 0.03982 -0.05914 -0.02665 -0.02001 0.00759 22 10 H 1S 0.00452 0.00086 -0.01641 0.00242 0.04886 23 11 C 1S -0.00427 0.00869 0.00408 -0.01254 -0.00852 24 1PX 0.03244 0.00863 -0.00736 0.01818 0.05384 25 1PY 0.00091 -0.02249 0.01019 0.01454 0.00732 26 1PZ -0.01397 -0.00302 0.00281 -0.00979 -0.01924 27 12 H 1S 0.00897 0.03439 -0.01419 -0.02079 0.00585 28 13 H 1S 0.00882 0.03340 -0.01343 -0.01841 0.00253 29 14 C 1S 0.01376 0.10905 -0.04832 -0.06672 0.00530 30 1PX -0.13461 -0.39987 0.14928 0.22202 -0.02221 31 1PY 0.01949 0.08594 -0.01742 -0.04998 -0.00135 32 1PZ 0.04808 0.17385 -0.05806 -0.09426 0.01233 33 15 H 1S 0.00666 0.01388 -0.00272 -0.01079 0.00106 34 16 H 1S -0.00044 0.02489 -0.00040 -0.01251 0.00608 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01342 1.10056 8 1PX -0.01604 -0.05278 1.00953 9 1PY -0.00251 0.02902 -0.02694 0.99312 10 1PZ -0.00266 -0.03460 0.00522 -0.02303 1.05071 11 5 H 1S -0.01992 0.56721 -0.42533 0.38027 -0.56412 12 6 C 1S 0.04892 0.28491 -0.01679 -0.48756 0.03088 13 1PX -0.00305 -0.01645 0.36990 0.01324 -0.24252 14 1PY 0.06705 0.48757 -0.01397 -0.64804 0.01657 15 1PZ 0.00970 0.03088 -0.24252 -0.01639 0.31155 16 7 C 1S 0.01344 -0.00276 0.00709 0.00747 -0.01580 17 1PX 0.01323 0.00241 0.00220 -0.02565 0.02080 18 1PY 0.00996 -0.01311 0.01877 0.01551 -0.00113 19 1PZ -0.00218 -0.00891 0.01477 -0.00069 -0.01489 20 8 H 1S 0.00219 0.04892 -0.00311 -0.06705 0.00971 21 9 H 1S -0.01274 -0.01953 0.00768 0.01995 -0.01000 22 10 H 1S 0.00060 -0.01653 0.03884 0.01706 -0.03441 23 11 C 1S 0.00903 -0.00625 -0.03934 0.00581 0.02949 24 1PX 0.00546 0.01329 0.21623 -0.02331 -0.17260 25 1PY 0.01367 0.00012 0.02924 -0.00579 -0.02457 26 1PZ -0.00215 -0.00548 -0.08629 0.01113 0.06742 27 12 H 1S -0.00197 0.00203 0.00865 -0.00212 -0.00719 28 13 H 1S -0.00233 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02101 0.00430 0.02366 30 1PX 0.00257 0.00222 -0.00768 -0.00048 0.01323 31 1PY 0.00106 -0.00068 -0.02387 0.00600 0.02094 32 1PZ -0.00025 0.00571 -0.00273 0.00784 0.00324 33 15 H 1S 0.00619 0.00072 -0.02824 0.00430 0.02079 34 16 H 1S 0.00681 0.00802 -0.03160 0.00797 0.03353 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10056 13 1PX 0.00766 -0.05280 1.00956 14 1PY -0.01995 -0.02898 0.02692 0.99308 15 1PZ -0.01000 -0.03461 0.00524 0.02303 1.05069 16 7 C 1S 0.03982 0.29853 0.36404 -0.23893 0.25177 17 1PX -0.05912 -0.33394 0.19652 0.30652 -0.62756 18 1PY 0.02669 0.25617 0.34402 -0.06667 0.12791 19 1PZ -0.02001 -0.27037 -0.51648 0.18093 0.07676 20 8 H 1S -0.01274 -0.01342 -0.01603 0.00252 -0.00266 21 9 H 1S -0.01510 0.56720 -0.42560 -0.37997 -0.56412 22 10 H 1S 0.00759 0.00167 -0.02994 0.00607 0.00069 23 11 C 1S 0.00346 -0.00181 -0.02101 -0.00428 0.02366 24 1PX -0.00329 0.00221 -0.00767 0.00050 0.01322 25 1PY -0.00007 0.00068 0.02388 0.00598 -0.02095 26 1PZ 0.00160 0.00571 -0.00273 -0.00784 0.00324 27 12 H 1S 0.00247 0.00802 -0.03160 -0.00794 0.03352 28 13 H 1S 0.00308 0.00072 -0.02823 -0.00428 0.02078 29 14 C 1S 0.00421 -0.00625 -0.03935 -0.00578 0.02950 30 1PX -0.02532 0.01329 0.21618 0.02315 -0.17255 31 1PY 0.00143 -0.00013 -0.02939 -0.00578 0.02468 32 1PZ 0.00861 -0.00548 -0.08628 -0.01107 0.06740 33 15 H 1S 0.00669 0.00161 0.00248 -0.00098 -0.00104 34 16 H 1S 0.00014 0.00203 0.00866 0.00211 -0.00720 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03119 0.98519 18 1PY -0.03048 0.00296 1.08814 19 1PZ 0.03544 0.02438 0.04792 1.07116 20 8 H 1S 0.55285 0.07257 -0.80677 -0.10558 0.86535 21 9 H 1S -0.01270 0.01419 -0.00702 0.02011 -0.01992 22 10 H 1S 0.55215 0.24677 0.30644 0.70776 -0.00634 23 11 C 1S 0.01375 0.10905 0.04823 -0.06670 -0.00498 24 1PX -0.13459 -0.40001 -0.14900 0.22206 0.00257 25 1PY -0.01939 -0.08567 -0.01726 0.04983 -0.00106 26 1PZ 0.04807 0.17388 0.05794 -0.09427 -0.00025 27 12 H 1S -0.00044 0.02489 0.00039 -0.01251 0.00681 28 13 H 1S 0.00666 0.01388 0.00271 -0.01079 0.00619 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01255 0.00903 30 1PX 0.03244 0.00866 0.00736 0.01816 0.00544 31 1PY -0.00093 0.02249 0.01017 -0.01455 -0.01367 32 1PZ -0.01397 -0.00303 -0.00281 -0.00979 -0.00215 33 15 H 1S 0.00882 0.03342 0.01341 -0.01842 -0.00233 34 16 H 1S 0.00897 0.03441 0.01417 -0.02080 -0.00197 21 22 23 24 25 21 9 H 1S 0.86249 22 10 H 1S 0.07758 0.85079 23 11 C 1S 0.00421 0.00530 1.11902 24 1PX -0.02532 -0.02222 0.01111 1.02282 25 1PY -0.00142 0.00136 -0.05837 -0.00965 1.02275 26 1PZ 0.00861 0.01233 -0.00608 0.03902 0.00814 27 12 H 1S 0.00014 0.00608 0.55473 0.38372 -0.39871 28 13 H 1S 0.00669 0.00106 0.55446 -0.14443 -0.39645 29 14 C 1S 0.00346 -0.00852 0.30555 -0.07381 0.49433 30 1PX -0.00329 0.05382 -0.07412 0.66153 0.05135 31 1PY 0.00007 -0.00736 -0.49429 -0.05221 -0.64645 32 1PZ 0.00160 -0.01924 0.03024 -0.22464 -0.02006 33 15 H 1S 0.00308 0.00253 -0.00745 0.01684 -0.01204 34 16 H 1S 0.00247 0.00585 -0.00971 0.01902 -0.01501 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69513 -0.01059 0.85615 29 14 C 1S 0.03029 -0.00972 -0.00745 1.11902 30 1PX -0.22464 0.01902 0.01684 0.01114 1.02283 31 1PY 0.02014 0.01500 0.01203 0.05837 0.00966 32 1PZ 0.19346 -0.01896 0.00265 -0.00607 0.03901 33 15 H 1S 0.00264 0.07691 -0.02616 0.55446 -0.14411 34 16 H 1S -0.01896 -0.02605 0.07691 0.55472 0.38401 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00817 1.11571 33 15 H 1S 0.39660 -0.69511 0.85615 34 16 H 1S 0.39839 0.59521 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00953 9 1PY 0.00000 0.00000 0.00000 0.99312 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 7 C 1S 1.12397 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.86249 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98517 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00953 9 1PY 0.99312 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05069 16 7 C 1S 1.12397 17 1PX 0.98519 18 1PY 1.08814 19 1PZ 1.07116 20 8 H 1S 0.86535 21 9 H 1S 0.86249 22 10 H 1S 0.85079 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02275 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02274 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268436 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153895 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268462 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856148 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862553 Mulliken charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268462 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0001 Z= 0.1480 Tot= 0.5521 N-N= 1.440473337511D+02 E-N=-2.461448089037D+02 KE=-2.102704543830D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075211 2 O -0.952661 -0.971432 3 O -0.926198 -0.941245 4 O -0.805961 -0.818326 5 O -0.751839 -0.777568 6 O -0.656484 -0.680198 7 O -0.619264 -0.613093 8 O -0.588251 -0.586487 9 O -0.530475 -0.499599 10 O -0.512338 -0.489803 11 O -0.501717 -0.505123 12 O -0.462301 -0.453830 13 O -0.461048 -0.480596 14 O -0.440210 -0.447703 15 O -0.429254 -0.457711 16 O -0.327549 -0.360866 17 O -0.325327 -0.354735 18 V 0.017332 -0.260066 19 V 0.030656 -0.254568 20 V 0.098269 -0.218325 21 V 0.184952 -0.168031 22 V 0.193661 -0.188145 23 V 0.209686 -0.151701 24 V 0.210097 -0.237062 25 V 0.216287 -0.211597 26 V 0.218241 -0.178886 27 V 0.224918 -0.243733 28 V 0.229013 -0.244544 29 V 0.234946 -0.245870 30 V 0.238257 -0.188993 31 V 0.239729 -0.207084 32 V 0.244453 -0.201752 33 V 0.244609 -0.228613 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102704543830D+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 0.000049493 0.000048586 0.000029606 2 1 0.000002546 -0.000001306 -0.000017206 3 1 0.000000639 -0.000000512 -0.000000364 4 6 -0.000015952 -0.000005050 -0.000031290 5 1 -0.000000348 -0.000000226 0.000004245 6 6 -0.000016713 0.000005095 -0.000030190 7 6 0.000055177 -0.000046781 0.000026350 8 1 -0.000000142 0.000000449 0.000000604 9 1 -0.000000640 -0.000000021 0.000004116 10 1 0.000000501 0.000000712 -0.000017993 11 6 -0.000031908 0.000023828 0.000030988 12 1 -0.000007018 0.000007968 -0.000012581 13 1 0.000000013 0.000001276 -0.000001559 14 6 -0.000028161 -0.000026293 0.000029789 15 1 0.000000092 -0.000000923 -0.000000499 16 1 -0.000007580 -0.000006802 -0.000014017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055177 RMS 0.000020539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046315 RMS 0.000012532 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 0.02168 0.02295 0.02476 Eigenvalues --- 0.03985 0.04518 0.04746 0.05045 0.05307 Eigenvalues --- 0.05373 0.06260 0.06892 0.07033 0.07581 Eigenvalues --- 0.07952 0.08079 0.08448 0.08709 0.08852 Eigenvalues --- 0.09012 0.10099 0.11223 0.15682 0.15818 Eigenvalues --- 0.19778 0.20032 0.20972 0.34850 0.34850 Eigenvalues --- 0.35327 0.35327 0.35596 0.35596 0.35654 Eigenvalues --- 0.35655 0.35762 0.35762 0.40889 0.45193 Eigenvalues --- 0.46877 0.49030 RFO step: Lambda=-8.36328348D-08 EMin= 9.22747173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015707 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 2.05147 -0.00001 0.00000 -0.00004 -0.00004 2.05143 R2 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 R3 2.60736 0.00005 0.00000 0.00010 0.00010 2.60746 R4 3.99604 -0.00003 0.00000 -0.00050 -0.00050 3.99554 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.66651 0.00003 0.00000 0.00008 0.00008 2.66660 R7 2.60735 0.00005 0.00000 0.00010 0.00010 2.60744 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R10 2.05147 -0.00002 0.00000 -0.00004 -0.00004 2.05142 R11 3.99631 -0.00004 0.00000 -0.00054 -0.00054 3.99577 R12 2.04624 -0.00002 0.00000 -0.00005 -0.00005 2.04620 R13 2.04717 0.00000 0.00000 0.00000 0.00000 2.04718 R14 2.61126 -0.00003 0.00000 -0.00006 -0.00006 2.61120 R15 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R16 2.04625 -0.00002 0.00000 -0.00005 -0.00005 2.04621 A1 1.97853 0.00000 0.00000 0.00003 0.00003 1.97856 A2 2.12521 0.00000 0.00000 -0.00002 -0.00002 2.12519 A3 1.52564 0.00000 0.00000 -0.00010 -0.00010 1.52554 A4 2.11109 0.00001 0.00000 0.00005 0.00005 2.11113 A5 1.78121 0.00002 0.00000 0.00005 0.00005 1.78126 A6 1.74420 -0.00003 0.00000 -0.00011 -0.00011 1.74410 A7 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A8 2.10671 0.00001 0.00000 0.00008 0.00008 2.10679 A9 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06549 A10 2.10672 0.00001 0.00000 0.00008 0.00008 2.10680 A11 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06549 A12 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A13 2.11110 0.00001 0.00000 0.00005 0.00005 2.11115 A14 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A15 1.74413 -0.00002 0.00000 -0.00009 -0.00009 1.74404 A16 1.97854 0.00000 0.00000 0.00003 0.00003 1.97857 A17 1.78122 0.00002 0.00000 0.00006 0.00006 1.78128 A18 1.52556 0.00000 0.00000 -0.00009 -0.00009 1.52547 A19 1.56405 -0.00001 0.00000 -0.00001 -0.00001 1.56404 A20 1.57217 -0.00001 0.00000 -0.00003 -0.00003 1.57214 A21 1.91778 0.00002 0.00000 0.00013 0.00013 1.91792 A22 1.99327 0.00000 0.00000 0.00000 0.00000 1.99327 A23 2.11009 0.00000 0.00000 0.00000 0.00000 2.11009 A24 2.10576 0.00000 0.00000 -0.00004 -0.00004 2.10572 A25 1.91781 0.00002 0.00000 0.00013 0.00013 1.91793 A26 1.57221 -0.00001 0.00000 -0.00003 -0.00003 1.57218 A27 1.56411 -0.00001 0.00000 -0.00002 -0.00002 1.56410 A28 2.10574 0.00000 0.00000 -0.00004 -0.00004 2.10570 A29 2.11005 0.00000 0.00000 0.00001 0.00001 2.11006 A30 1.99328 0.00000 0.00000 -0.00001 -0.00001 1.99327 D1 2.73929 0.00001 0.00000 0.00004 0.00004 2.73933 D2 -0.58460 0.00001 0.00000 0.00006 0.00006 -0.58454 D3 0.01234 -0.00001 0.00000 -0.00014 -0.00014 0.01220 D4 2.97164 -0.00001 0.00000 -0.00013 -0.00013 2.97152 D5 -1.91852 -0.00001 0.00000 -0.00015 -0.00015 -1.91867 D6 1.04079 -0.00001 0.00000 -0.00013 -0.00013 1.04065 D7 1.21706 0.00000 0.00000 0.00005 0.00005 1.21712 D8 -2.92177 0.00000 0.00000 0.00003 0.00003 -2.92174 D9 -0.92849 0.00000 0.00000 0.00002 0.00002 -0.92848 D10 -3.08791 0.00000 0.00000 0.00006 0.00006 -3.08785 D11 -0.94357 0.00000 0.00000 0.00004 0.00004 -0.94352 D12 1.04971 0.00000 0.00000 0.00003 0.00003 1.04974 D13 -0.90890 0.00000 0.00000 0.00009 0.00009 -0.90881 D14 1.23545 0.00000 0.00000 0.00007 0.00007 1.23552 D15 -3.05446 0.00000 0.00000 0.00006 0.00006 -3.05440 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -2.96251 0.00000 0.00000 -0.00002 -0.00002 -2.96253 D18 2.96253 0.00000 0.00000 0.00002 0.00002 2.96254 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.97158 0.00001 0.00000 0.00010 0.00010 -2.97147 D21 0.58449 -0.00001 0.00000 -0.00004 -0.00004 0.58445 D22 -1.04075 0.00001 0.00000 0.00013 0.00013 -1.04062 D23 -0.01226 0.00001 0.00000 0.00013 0.00013 -0.01213 D24 -2.73937 -0.00001 0.00000 -0.00002 -0.00002 -2.73940 D25 1.91856 0.00001 0.00000 0.00015 0.00015 1.91872 D26 3.05453 0.00000 0.00000 -0.00008 -0.00008 3.05445 D27 -1.23538 0.00000 0.00000 -0.00008 -0.00008 -1.23547 D28 0.90897 0.00000 0.00000 -0.00011 -0.00011 0.90886 D29 -1.04965 0.00000 0.00000 -0.00004 -0.00004 -1.04969 D30 0.94362 0.00000 0.00000 -0.00005 -0.00005 0.94357 D31 3.08797 0.00000 0.00000 -0.00007 -0.00007 3.08790 D32 0.92855 0.00000 0.00000 -0.00003 -0.00003 0.92852 D33 2.92182 0.00000 0.00000 -0.00004 -0.00004 2.92178 D34 -1.21702 0.00000 0.00000 -0.00006 -0.00006 -1.21708 D35 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D36 -1.78861 0.00000 0.00000 -0.00002 -0.00002 -1.78863 D37 1.78042 0.00000 0.00000 0.00008 0.00008 1.78050 D38 -1.78042 0.00000 0.00000 -0.00007 -0.00007 -1.78049 D39 2.71420 -0.00001 0.00000 -0.00010 -0.00010 2.71410 D40 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D41 1.78847 0.00000 0.00000 0.00004 0.00004 1.78851 D42 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D43 -2.71426 0.00001 0.00000 0.00011 0.00011 -2.71414 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.181667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4128 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9563 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0557 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9354 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1437 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7054 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3458 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7059 -DE/DX = 0.0 ! ! A11 A(4,6,9) 118.3455 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.1436 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.957 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7673 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9313 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.362 -DE/DX = 0.0 ! ! A17 A(8,7,11) 102.0562 -DE/DX = 0.0 ! ! A18 A(10,7,11) 87.4081 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.6133 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0789 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.881 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2059 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.899 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8823 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.081 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6171 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6501 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9496 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.495 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.7071 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2626 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9228 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6326 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7327 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.4053 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -53.1988 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -176.9244 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.0624 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 60.144 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0762 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.7858 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -175.0078 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.001 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -169.7394 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7403 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2587 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 33.489 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -59.6307 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.7023 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -156.9546 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 109.9257 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 175.0119 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -70.7822 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 52.0799 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -60.1406 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 54.0653 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 176.9275 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 53.2021 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 167.408 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -69.7299 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0024 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.4795 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 102.0104 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0106 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5122 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0022 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4718 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0054 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379100 1.410174 0.509716 2 1 0 -0.063944 1.040087 1.480396 3 1 0 -0.264989 2.480562 0.400966 4 6 0 -1.260042 0.705956 -0.285108 5 1 0 -1.845962 1.223535 -1.044184 6 6 0 -1.260553 -0.705101 -0.285106 7 6 0 -0.380144 -1.409962 0.509726 8 1 0 -0.266760 -2.480421 0.400942 9 1 0 -1.846850 -1.222253 -1.044183 10 1 0 -0.064639 -1.040093 1.480374 11 6 0 1.456285 -0.691381 -0.254056 12 1 0 1.983634 -1.247649 0.510783 13 1 0 1.292473 -1.243574 -1.171567 14 6 0 1.456745 0.690439 -0.253995 15 1 0 1.293384 1.242805 -1.171488 16 1 0 1.984509 1.246256 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081933 1.811231 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425508 2.755821 3.407388 1.411057 2.153727 7 C 2.820136 2.654227 3.893747 2.425508 3.390953 8 H 3.893736 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830200 4.278034 2.153724 2.445788 10 H 2.654218 2.080180 3.687855 2.755831 3.830211 11 C 2.892839 2.883991 3.667841 3.054824 3.898210 12 H 3.556197 3.219699 4.355218 3.869296 4.815649 13 H 3.558546 3.753383 4.332175 3.331938 3.994074 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377322 2.985954 2.536371 2.755696 3.141985 16 H 2.369286 2.275654 2.568236 3.384177 4.134162 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145016 2.483557 0.000000 10 H 2.158553 1.085589 1.811235 3.095617 0.000000 11 C 2.717050 2.114756 2.568768 3.437561 2.333036 12 H 3.384161 2.369344 2.568281 4.134147 2.275656 13 H 2.755668 2.377410 2.536490 3.141979 2.985959 14 C 3.054866 2.892942 3.667937 3.898272 2.883988 15 H 3.332057 3.558700 4.332320 3.994219 3.753428 16 H 3.869346 3.556273 4.355275 4.815715 3.219672 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146935 0.000000 15 H 2.146927 3.083641 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083641 1.082831 1.818811 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 -0.379104 1.410173 0.509716 2 1 0 -0.063947 1.040087 1.480396 3 1 0 -0.264996 2.480561 0.400966 4 6 0 -1.260044 0.705952 -0.285108 5 1 0 -1.845965 1.223530 -1.044184 6 6 0 -1.260551 -0.705105 -0.285106 7 6 0 -0.380140 -1.409963 0.509726 8 1 0 -0.266753 -2.480422 0.400942 9 1 0 -1.846847 -1.222258 -1.044183 10 1 0 -0.064636 -1.040093 1.480374 11 6 0 1.456287 -0.691377 -0.254056 12 1 0 1.983637 -1.247644 0.510783 13 1 0 1.292476 -1.243570 -1.171567 14 6 0 1.456743 0.690443 -0.253995 15 1 0 1.293380 1.242809 -1.171488 16 1 0 1.984505 1.246261 0.510894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996547 3.8658981 2.4557278 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|LLT15|18-Oct-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.3791,1.410174,0.509716|H, -0.063944,1.040087,1.480396|H,-0.264989,2.480562,0.400966|C,-1.260042, 0.705956,-0.285108|H,-1.845962,1.223535,-1.044184|C,-1.260553,-0.70510 1,-0.285106|C,-0.380144,-1.409962,0.509726|H,-0.26676,-2.480421,0.4009 42|H,-1.84685,-1.222253,-1.044183|H,-0.064639,-1.040093,1.480374|C,1.4 56285,-0.691381,-0.254056|H,1.983634,-1.247649,0.510783|H,1.292473,-1. 243574,-1.171567|C,1.456745,0.690439,-0.253995|H,1.293384,1.242805,-1. 171488|H,1.984509,1.246256,0.510894||Version=EM64W-G09RevD.01|State=1- A|HF=0.1128602|RMSD=7.817e-009|RMSF=2.054e-005|Dipole=0.20926,-0.00004 43,0.0582094|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman 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 Wed Oct 18 10:56:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_llt15_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3791,1.410174,0.509716 H,0,-0.063944,1.040087,1.480396 H,0,-0.264989,2.480562,0.400966 C,0,-1.260042,0.705956,-0.285108 H,0,-1.845962,1.223535,-1.044184 C,0,-1.260553,-0.705101,-0.285106 C,0,-0.380144,-1.409962,0.509726 H,0,-0.26676,-2.480421,0.400942 H,0,-1.84685,-1.222253,-1.044183 H,0,-0.064639,-1.040093,1.480374 C,0,1.456285,-0.691381,-0.254056 H,0,1.983634,-1.247649,0.510783 H,0,1.292473,-1.243574,-1.171567 C,0,1.456745,0.690439,-0.253995 H,0,1.293384,1.242805,-1.171488 H,0,1.984509,1.246256,0.510894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3612 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.4128 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9563 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0557 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9354 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1437 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7054 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3458 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7059 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 118.3455 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 120.1436 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.957 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7673 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 99.9313 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.362 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 102.0562 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 87.4081 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 89.6133 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 90.0789 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.881 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2059 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.899 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6513 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8823 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.081 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.6171 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6501 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8968 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2064 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9496 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.495 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.7071 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2626 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9228 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6326 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.7327 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.4053 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -53.1988 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -176.9244 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -54.0624 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 60.144 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -52.0762 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.7858 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -175.0078 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.001 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -169.7394 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 169.7403 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -170.2587 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) 33.489 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -59.6307 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -0.7023 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) -156.9546 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,11) 109.9257 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) 175.0119 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) -70.7822 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) 52.0799 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -60.1406 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) 54.0653 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 176.9275 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 53.2021 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) 167.408 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -69.7299 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,1) -0.0024 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) -102.4795 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) 102.0104 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.0106 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5122 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0022 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.4718 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0054 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5154 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 -0.379100 1.410174 0.509716 2 1 0 -0.063944 1.040087 1.480396 3 1 0 -0.264989 2.480562 0.400966 4 6 0 -1.260042 0.705956 -0.285108 5 1 0 -1.845962 1.223535 -1.044184 6 6 0 -1.260553 -0.705101 -0.285106 7 6 0 -0.380144 -1.409962 0.509726 8 1 0 -0.266760 -2.480421 0.400942 9 1 0 -1.846850 -1.222253 -1.044183 10 1 0 -0.064639 -1.040093 1.480374 11 6 0 1.456285 -0.691381 -0.254056 12 1 0 1.983634 -1.247649 0.510783 13 1 0 1.292473 -1.243574 -1.171567 14 6 0 1.456745 0.690439 -0.253995 15 1 0 1.293384 1.242805 -1.171488 16 1 0 1.984509 1.246256 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081933 1.811231 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425508 2.755821 3.407388 1.411057 2.153727 7 C 2.820136 2.654227 3.893747 2.425508 3.390953 8 H 3.893736 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830200 4.278034 2.153724 2.445788 10 H 2.654218 2.080180 3.687855 2.755831 3.830211 11 C 2.892839 2.883991 3.667841 3.054824 3.898210 12 H 3.556197 3.219699 4.355218 3.869296 4.815649 13 H 3.558546 3.753383 4.332175 3.331938 3.994074 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377322 2.985954 2.536371 2.755696 3.141985 16 H 2.369286 2.275654 2.568236 3.384177 4.134162 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145016 2.483557 0.000000 10 H 2.158553 1.085589 1.811235 3.095617 0.000000 11 C 2.717050 2.114756 2.568768 3.437561 2.333036 12 H 3.384161 2.369344 2.568281 4.134147 2.275656 13 H 2.755668 2.377410 2.536490 3.141979 2.985959 14 C 3.054866 2.892942 3.667937 3.898272 2.883988 15 H 3.332057 3.558700 4.332320 3.994219 3.753428 16 H 3.869346 3.556273 4.355275 4.815715 3.219672 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146935 0.000000 15 H 2.146927 3.083641 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083641 1.082831 1.818811 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 -0.379104 1.410173 0.509716 2 1 0 -0.063947 1.040087 1.480396 3 1 0 -0.264996 2.480561 0.400966 4 6 0 -1.260044 0.705952 -0.285108 5 1 0 -1.845965 1.223530 -1.044184 6 6 0 -1.260551 -0.705105 -0.285106 7 6 0 -0.380140 -1.409963 0.509726 8 1 0 -0.266753 -2.480422 0.400942 9 1 0 -1.846847 -1.222258 -1.044183 10 1 0 -0.064636 -1.040093 1.480374 11 6 0 1.456287 -0.691377 -0.254056 12 1 0 1.983637 -1.247644 0.510783 13 1 0 1.292476 -1.243570 -1.171567 14 6 0 1.456743 0.690443 -0.253995 15 1 0 1.293380 1.242809 -1.171488 16 1 0 1.984505 1.246261 0.510894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996547 3.8658981 2.4557278 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.716402726367 2.664840446869 0.963223850955 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 -0.120842237529 1.965479040362 2.797543213624 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 -0.500769855596 4.687581227035 0.757716134004 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 -2.381138116303 1.334056624213 -0.538775832890 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 -3.488369192792 2.312136083746 -1.973221586936 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 C6 Shell 6 SP 6 bf 12 - 15 -2.382096294450 -1.332454666374 -0.538772053437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.718360667109 -2.664444256130 0.963242748216 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 20 - 20 -0.504090290905 -4.687318002208 0.757670780576 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 H9 Shell 9 S 6 bf 21 - 21 -3.490034318526 -2.309733420037 -1.973219697210 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 H10 Shell 10 S 6 bf 22 - 22 -0.122144582106 -1.965491470409 2.797501639649 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 2.751983400296 -1.306513237480 -0.480096057011 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 H12 Shell 12 S 6 bf 27 - 27 3.748531532324 -2.357704621516 0.965240188739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.442426507020 -2.350007647398 -2.213940570921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752845357227 1.304748129890 -0.479980783717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.444134881515 2.348567729965 -2.213791282557 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 3.750171836827 2.355092834533 0.965449948339 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 144.0473337511 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\llt15\Desktop\comlab3\2nd_day\trial_TS_2_llt15_freq.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) = 0.112860201977 A.U. after 2 cycles NFock= 1 Conv=0.95D-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=4.88D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.90D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.77D-09 Max=4.60D-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 -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08914 0.47058 0.36866 -0.04135 2 1PX -0.04154 0.11786 -0.05606 0.05850 0.16479 3 1PY -0.09845 0.03976 0.01118 0.08491 0.02302 4 1PZ -0.05786 0.03545 -0.05757 0.12105 0.05066 5 2 H 1S 0.16153 -0.00769 0.17522 0.23630 0.03392 6 3 H 1S 0.12146 -0.01621 0.22682 0.21651 0.00736 7 4 C 1S 0.42084 -0.30389 0.28787 -0.26962 -0.18317 8 1PX 0.08917 0.01590 0.08319 0.14997 0.01596 9 1PY -0.06858 0.06946 0.20462 0.20387 -0.12115 10 1PZ 0.05901 -0.01160 0.06470 0.17740 -0.00873 11 5 H 1S 0.13874 -0.12357 0.13521 -0.18306 -0.11908 12 6 C 1S 0.42084 -0.30397 -0.28781 -0.26960 0.18319 13 1PX 0.08921 0.01582 -0.08305 0.14982 -0.01607 14 1PY 0.06852 -0.06942 0.20470 -0.20399 -0.12112 15 1PZ 0.05901 -0.01161 -0.06470 0.17740 0.00870 16 7 C 1S 0.34937 -0.08928 -0.47057 0.36868 0.04131 17 1PX -0.04148 0.11783 0.05603 0.05843 -0.16476 18 1PY 0.09848 -0.03984 0.01115 -0.08495 0.02313 19 1PZ -0.05786 0.03547 0.05757 0.12104 -0.05068 20 8 H 1S 0.12145 -0.01627 -0.22681 0.21651 -0.00738 21 9 H 1S 0.13873 -0.12360 -0.13519 -0.18305 0.11911 22 10 H 1S 0.16152 -0.00774 -0.17522 0.23630 -0.03396 23 11 C 1S 0.27691 0.50622 -0.11943 -0.12805 -0.40902 24 1PX -0.04591 0.04489 0.03284 -0.05742 -0.03685 25 1PY 0.06284 0.14401 0.08512 -0.08310 0.27845 26 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00321 27 12 H 1S 0.11315 0.21070 -0.07935 -0.01908 -0.28970 28 13 H 1S 0.11887 0.19665 -0.08210 -0.05944 -0.27198 29 14 C 1S 0.27692 0.50626 0.11927 -0.12800 0.40902 30 1PX -0.04596 0.04479 -0.03281 -0.05737 0.03705 31 1PY -0.06280 -0.14402 0.08519 0.08317 0.27841 32 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00320 33 15 H 1S 0.11888 0.19668 0.08204 -0.05941 0.27198 34 16 H 1S 0.11316 0.21073 0.07928 -0.01905 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.23981 0.06011 -0.00923 -0.00422 0.02878 2 1PX -0.14992 -0.01531 0.08315 0.24086 0.00966 3 1PY -0.11910 0.34625 0.09865 0.04805 0.04884 4 1PZ -0.25304 -0.15533 0.15888 0.30690 0.14777 5 2 H 1S -0.24393 -0.14802 0.10467 0.23690 0.10527 6 3 H 1S -0.18742 0.26315 0.05769 0.03526 0.03375 7 4 C 1S 0.28061 0.00140 0.02507 -0.01990 -0.01975 8 1PX -0.07040 -0.13011 -0.20767 -0.18669 -0.14014 9 1PY 0.16667 0.29729 -0.03795 -0.28598 0.05551 10 1PZ -0.11742 -0.23166 -0.13230 -0.16009 -0.07076 11 5 H 1S 0.25963 0.24394 0.13829 0.04725 0.10221 12 6 C 1S -0.28060 0.00140 0.02506 -0.01988 -0.01978 13 1PX 0.07052 -0.13032 -0.20764 -0.18648 -0.14026 14 1PY 0.16662 -0.29720 0.03811 0.28611 -0.05541 15 1PZ 0.11741 -0.23166 -0.13230 -0.16009 -0.07087 16 7 C 1S 0.23981 0.06011 -0.00922 -0.00421 0.02875 17 1PX 0.14985 -0.01556 0.08309 0.24083 0.00968 18 1PY -0.11921 -0.34623 -0.09872 -0.04820 -0.04910 19 1PZ 0.25303 -0.15533 0.15887 0.30692 0.14770 20 8 H 1S 0.18743 0.26314 0.05770 0.03524 0.03392 21 9 H 1S -0.25962 0.24395 0.13828 0.04725 0.10228 22 10 H 1S 0.24392 -0.14803 0.10467 0.23692 0.10517 23 11 C 1S -0.14377 0.01033 -0.00305 -0.02073 0.02209 24 1PX -0.03180 0.00556 0.20017 -0.10992 -0.11552 25 1PY 0.09366 -0.09576 -0.04469 -0.19057 0.56148 26 1PZ 0.04972 -0.13621 0.42617 -0.22208 -0.02987 27 12 H 1S -0.07764 -0.02113 0.28214 -0.07466 -0.25520 28 13 H 1S -0.12472 0.11911 -0.24210 0.19871 -0.17009 29 14 C 1S 0.14378 0.01032 -0.00306 -0.02073 0.02210 30 1PX 0.03188 0.00562 0.20019 -0.10978 -0.11590 31 1PY 0.09362 0.09576 0.04452 0.19067 -0.56141 32 1PZ -0.04973 -0.13621 0.42619 -0.22205 -0.02988 33 15 H 1S 0.12473 0.11910 -0.24211 0.19870 -0.17012 34 16 H 1S 0.07763 -0.02115 0.28215 -0.07467 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.05077 0.00710 0.05266 0.00572 -0.01051 2 1PX 0.08775 0.31290 -0.11406 -0.07409 0.10594 3 1PY 0.48464 0.04623 0.01149 0.32997 -0.05701 4 1PZ -0.11750 -0.22650 -0.29452 -0.03730 0.23684 5 2 H 1S -0.18661 -0.09144 -0.20039 -0.15846 0.18458 6 3 H 1S 0.34733 0.08500 0.05376 0.26971 -0.06261 7 4 C 1S -0.06366 -0.02317 -0.06555 0.04695 0.02029 8 1PX -0.14287 0.28476 0.25085 -0.04258 -0.14719 9 1PY 0.00415 -0.18501 -0.02534 -0.38704 -0.00529 10 1PZ -0.20140 -0.27602 0.20689 0.19841 -0.13758 11 5 H 1S 0.12703 -0.05472 -0.27251 -0.22245 0.16194 12 6 C 1S 0.06366 -0.02304 0.06560 0.04695 -0.02030 13 1PX 0.14279 0.28443 -0.25140 -0.04227 0.14721 14 1PY 0.00399 0.18476 -0.02550 0.38708 -0.00543 15 1PZ 0.20139 -0.27638 -0.20637 0.19842 0.13752 16 7 C 1S 0.05078 0.00699 -0.05267 0.00573 0.01051 17 1PX -0.08743 0.31305 0.11348 -0.07432 -0.10594 18 1PY 0.48469 -0.04640 0.01149 -0.32992 -0.05688 19 1PZ 0.11759 -0.22591 0.29494 -0.03736 -0.23683 20 8 H 1S -0.34732 0.08488 -0.05392 0.26971 0.06257 21 9 H 1S -0.12698 -0.05421 0.27261 -0.22248 -0.16191 22 10 H 1S 0.18667 -0.09103 0.20056 -0.15850 -0.18455 23 11 C 1S 0.02239 -0.01005 -0.00107 0.00358 0.00033 24 1PX 0.00027 -0.30312 0.11948 0.16841 0.15847 25 1PY -0.00340 0.03424 0.00176 0.10866 -0.00103 26 1PZ 0.04543 0.18975 0.26971 -0.04924 0.37575 27 12 H 1S 0.03491 -0.02483 0.20552 -0.00886 0.28236 28 13 H 1S -0.02449 -0.09185 -0.19974 -0.03136 -0.27940 29 14 C 1S -0.02238 -0.01004 0.00108 0.00357 -0.00033 30 1PX -0.00030 -0.30339 -0.11889 0.16832 -0.15851 31 1PY -0.00369 -0.03405 0.00191 -0.10877 -0.00089 32 1PZ -0.04544 0.18927 -0.27005 -0.04931 -0.37575 33 15 H 1S 0.02439 -0.09151 0.19989 -0.03131 0.27940 34 16 H 1S -0.03504 -0.02521 -0.20547 -0.00889 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S -0.05741 0.04468 0.08134 0.01827 0.04930 2 1PX -0.46779 0.03692 0.47976 -0.02990 0.34797 3 1PY 0.16014 -0.03882 -0.14490 -0.00651 -0.09838 4 1PZ 0.26449 0.04154 -0.28358 0.02131 -0.17989 5 2 H 1S -0.00624 0.09708 -0.01208 0.07276 -0.01736 6 3 H 1S 0.04132 -0.00884 -0.00709 0.00187 0.02129 7 4 C 1S -0.00051 -0.00639 0.00425 -0.01679 0.05369 8 1PX -0.20517 0.34262 -0.22900 0.34353 -0.30370 9 1PY 0.03528 -0.02214 0.04744 -0.00941 0.00301 10 1PZ 0.25294 -0.29765 0.20913 -0.29242 0.29853 11 5 H 1S -0.05373 0.00685 0.03356 0.01101 -0.00100 12 6 C 1S 0.00046 -0.00639 0.00424 0.01679 -0.05368 13 1PX 0.20787 0.34103 -0.22870 -0.34379 0.30369 14 1PY 0.03529 0.02162 -0.04727 -0.00921 0.00278 15 1PZ -0.25525 -0.29567 0.20884 0.29265 -0.29851 16 7 C 1S 0.05773 0.04422 0.08134 -0.01817 -0.04927 17 1PX 0.46821 0.03335 0.47986 0.03044 -0.34797 18 1PY 0.16012 0.03757 0.14458 -0.00637 -0.09811 19 1PZ -0.26420 0.04357 -0.28360 -0.02164 0.17987 20 8 H 1S -0.04139 -0.00854 -0.00708 -0.00186 -0.02130 21 9 H 1S 0.05378 0.00643 0.03357 -0.01097 0.00101 22 10 H 1S 0.00700 0.09702 -0.01200 -0.07276 0.01736 23 11 C 1S -0.02582 -0.07501 -0.04542 0.07009 0.05846 24 1PX -0.21620 0.47817 0.21452 -0.48704 -0.34847 25 1PY 0.02315 0.09975 0.04212 -0.07011 -0.05621 26 1PZ 0.10825 -0.18620 -0.09101 0.19694 0.14645 27 12 H 1S -0.05224 -0.00987 -0.04852 -0.04308 0.00079 28 13 H 1S -0.07575 -0.02319 -0.04272 -0.03129 -0.00195 29 14 C 1S 0.02524 -0.07522 -0.04534 -0.07016 -0.05849 30 1PX 0.21988 0.47640 0.21389 0.48722 0.34848 31 1PY 0.02224 -0.10024 -0.04218 -0.07048 -0.05645 32 1PZ -0.10967 -0.18534 -0.09076 -0.19703 -0.14646 33 15 H 1S 0.07558 -0.02378 -0.04277 0.03126 0.00195 34 16 H 1S 0.05217 -0.01027 -0.04857 0.04303 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03963 -0.14395 0.02918 -0.01868 0.14548 2 1PX 0.13022 0.22022 -0.00107 0.00924 -0.10960 3 1PY 0.22592 0.08909 0.00190 0.04001 -0.40394 4 1PZ 0.02710 0.31198 0.00550 -0.01831 0.07991 5 2 H 1S 0.07518 -0.20599 -0.01953 0.03865 -0.28612 6 3 H 1S -0.24691 0.04560 -0.02654 -0.02827 0.29816 7 4 C 1S -0.14328 0.07212 0.00625 0.02411 -0.24198 8 1PX 0.05747 0.29670 0.00659 0.00122 -0.07245 9 1PY 0.56919 0.06205 -0.03705 0.01720 -0.15063 10 1PZ 0.04745 0.29516 -0.00634 0.00462 -0.06981 11 5 H 1S -0.11079 0.31077 0.01449 -0.02072 0.16597 12 6 C 1S 0.14329 0.07208 -0.00629 0.02411 -0.24196 13 1PX -0.05701 0.29663 -0.00662 0.00120 -0.07231 14 1PY 0.56922 -0.06234 -0.03702 -0.01729 0.15072 15 1PZ -0.04741 0.29517 0.00633 0.00464 -0.06979 16 7 C 1S 0.03962 -0.14394 -0.02913 -0.01876 0.14548 17 1PX -0.13002 0.22016 0.00105 0.00922 -0.10929 18 1PY 0.22598 -0.08928 0.00194 -0.04000 0.40400 19 1PZ -0.02705 0.31194 -0.00547 -0.01830 0.07992 20 8 H 1S 0.24690 0.04555 0.02655 -0.02820 0.29815 21 9 H 1S 0.11082 0.31076 -0.01447 -0.02076 0.16600 22 10 H 1S -0.07521 -0.20596 0.01946 0.03868 -0.28613 23 11 C 1S 0.01088 0.00310 0.20535 -0.02477 0.01618 24 1PX -0.00024 -0.01141 -0.06775 -0.17225 -0.00052 25 1PY 0.02360 -0.00186 0.62750 0.02213 -0.01614 26 1PZ 0.00049 -0.00451 0.02644 -0.39926 -0.04773 27 12 H 1S 0.00908 0.00535 0.16491 0.41266 0.02805 28 13 H 1S 0.00329 -0.00745 0.16692 -0.36543 -0.06332 29 14 C 1S -0.01088 0.00310 -0.20525 -0.02523 0.01616 30 1PX 0.00026 -0.01141 0.06857 -0.17211 -0.00050 31 1PY 0.02361 0.00187 0.62753 -0.02057 0.01621 32 1PZ -0.00049 -0.00451 -0.02548 -0.39935 -0.04774 33 15 H 1S -0.00329 -0.00744 -0.16613 -0.36584 -0.06335 34 16 H 1S -0.00909 0.00534 -0.16588 0.41231 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21325 -0.16702 0.39963 0.00827 -0.18648 2 1PX 0.23196 -0.01913 0.04590 -0.01075 -0.05104 3 1PY 0.03835 0.11579 0.14273 0.01552 -0.36977 4 1PZ 0.34153 -0.15102 0.14485 0.01116 0.00777 5 2 H 1S -0.20170 0.31405 -0.32115 0.00314 0.02461 6 3 H 1S 0.14869 -0.00124 -0.38447 -0.00022 0.43418 7 4 C 1S 0.35202 0.34046 -0.00612 0.07390 -0.15143 8 1PX 0.24869 -0.13148 -0.05835 -0.04248 -0.07862 9 1PY 0.03107 -0.05527 -0.03309 0.00464 0.28461 10 1PZ 0.17393 -0.15553 -0.08059 -0.07033 -0.10175 11 5 H 1S -0.04804 -0.39977 -0.05197 -0.11423 -0.11041 12 6 C 1S -0.35202 -0.34050 -0.00618 -0.07388 0.15158 13 1PX -0.24869 0.13145 -0.05832 0.04249 0.07879 14 1PY 0.03124 -0.05535 0.03308 0.00460 0.28443 15 1PZ -0.17397 0.15556 -0.08057 0.07034 0.10168 16 7 C 1S 0.21326 0.16700 0.39961 -0.00834 0.18649 17 1PX -0.23195 0.01921 0.04582 0.01074 0.05086 18 1PY 0.03855 0.11577 -0.14270 0.01553 -0.36978 19 1PZ -0.34153 0.15097 0.14484 -0.01117 -0.00767 20 8 H 1S -0.14867 0.00125 -0.38441 0.00029 -0.43417 21 9 H 1S 0.04799 0.39982 -0.05192 0.11421 0.11021 22 10 H 1S 0.20169 -0.31400 -0.32116 -0.00308 -0.02471 23 11 C 1S 0.00712 0.08901 0.09918 -0.47068 0.02666 24 1PX 0.01917 0.03855 0.02246 -0.13203 -0.00502 25 1PY 0.00764 0.02369 -0.06795 -0.03091 0.04020 26 1PZ -0.00279 0.01454 -0.01962 -0.06240 -0.02922 27 12 H 1S -0.00308 -0.07175 -0.07818 0.40778 0.02337 28 13 H 1S -0.00443 -0.03600 -0.10355 0.25296 -0.01886 29 14 C 1S -0.00711 -0.08902 0.09924 0.47074 -0.02662 30 1PX -0.01918 -0.03854 0.02253 0.13203 0.00505 31 1PY 0.00765 0.02371 0.06788 -0.03097 0.04022 32 1PZ 0.00276 -0.01453 -0.01963 0.06238 0.02921 33 15 H 1S 0.00440 0.03602 -0.10358 -0.25303 0.01882 34 16 H 1S 0.00309 0.07176 -0.07820 -0.40783 -0.02340 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09245 -0.00096 0.10175 0.31170 2 1PX -0.12656 0.00475 0.04617 0.02335 3 1PY 0.14319 0.02440 -0.01128 -0.08955 4 1PZ -0.22867 -0.01034 0.05692 0.17356 5 2 H 1S 0.17189 0.01573 -0.12836 -0.38432 6 3 H 1S -0.19911 -0.02454 -0.06169 -0.10428 7 4 C 1S -0.29827 0.01268 0.01756 0.06274 8 1PX 0.06794 0.01024 -0.03855 -0.19796 9 1PY -0.24344 -0.02372 0.01502 0.05213 10 1PZ 0.12818 0.01396 -0.02870 -0.26131 11 5 H 1S 0.39640 0.01086 -0.05137 -0.28376 12 6 C 1S -0.29819 -0.01262 0.01758 -0.06274 13 1PX 0.06812 -0.01040 -0.03848 0.19800 14 1PY 0.24353 -0.02376 -0.01489 0.05199 15 1PZ 0.12820 -0.01408 -0.02858 0.26132 16 7 C 1S 0.09254 0.00137 0.10169 -0.31173 17 1PX -0.12666 -0.00455 0.04620 -0.02344 18 1PY -0.14328 0.02444 0.01114 -0.08954 19 1PZ -0.22871 0.01055 0.05684 -0.17358 20 8 H 1S -0.19932 0.02429 -0.06176 0.10429 21 9 H 1S 0.39642 -0.01106 -0.05125 0.28376 22 10 H 1S 0.17193 -0.01624 -0.12823 0.38436 23 11 C 1S -0.04502 0.10695 -0.35946 0.06476 24 1PX -0.00375 -0.16406 -0.05184 -0.01039 25 1PY 0.03317 0.00577 0.27296 -0.01620 26 1PZ 0.00747 -0.45108 0.04844 0.00111 27 12 H 1S 0.04077 0.27162 0.33085 -0.05591 28 13 H 1S 0.04558 -0.42568 0.37518 -0.05671 29 14 C 1S -0.04499 -0.10834 -0.35897 -0.06471 30 1PX -0.00376 0.16384 -0.05266 0.01039 31 1PY -0.03314 0.00456 -0.27290 -0.01616 32 1PZ 0.00748 0.45124 0.04668 -0.00112 33 15 H 1S 0.04555 0.42711 0.37346 0.05665 34 16 H 1S 0.04073 -0.27031 0.33182 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98517 3 1PY 0.03046 -0.00289 1.08814 4 1PZ 0.03544 0.02435 -0.04794 1.07115 5 2 H 1S 0.55215 0.24650 -0.30661 0.70778 0.85080 6 3 H 1S 0.55284 0.07312 0.80673 -0.10556 -0.00634 7 4 C 1S 0.29853 -0.33413 -0.25593 -0.27037 0.00167 8 1PX 0.36424 0.19603 -0.34420 -0.51659 -0.02995 9 1PY 0.23866 -0.30671 -0.06620 -0.18056 -0.00605 10 1PZ 0.25174 -0.62764 -0.12746 0.07674 0.00070 11 5 H 1S -0.01270 0.01420 0.00701 0.02011 0.07758 12 6 C 1S -0.00276 0.00242 0.01311 -0.00891 -0.01653 13 1PX 0.00709 0.00220 -0.01876 0.01477 0.03883 14 1PY -0.00747 0.02566 0.01551 0.00068 -0.01709 15 1PZ -0.01580 0.02080 0.00112 -0.01488 -0.03441 16 7 C 1S -0.03377 -0.04139 0.02948 0.01850 0.00452 17 1PX -0.04142 -0.22931 0.07235 0.12794 0.00088 18 1PY -0.02946 -0.07217 0.02696 0.04454 0.01641 19 1PZ 0.01851 0.12791 -0.04463 -0.11507 0.00241 20 8 H 1S 0.01344 0.01322 -0.00997 -0.00218 0.00060 21 9 H 1S 0.03982 -0.05914 -0.02665 -0.02001 0.00759 22 10 H 1S 0.00452 0.00086 -0.01641 0.00242 0.04886 23 11 C 1S -0.00427 0.00869 0.00408 -0.01254 -0.00852 24 1PX 0.03244 0.00863 -0.00736 0.01818 0.05384 25 1PY 0.00091 -0.02249 0.01019 0.01454 0.00732 26 1PZ -0.01397 -0.00302 0.00281 -0.00979 -0.01924 27 12 H 1S 0.00897 0.03439 -0.01419 -0.02079 0.00585 28 13 H 1S 0.00882 0.03340 -0.01343 -0.01841 0.00253 29 14 C 1S 0.01376 0.10905 -0.04832 -0.06672 0.00530 30 1PX -0.13461 -0.39987 0.14928 0.22202 -0.02221 31 1PY 0.01949 0.08594 -0.01742 -0.04998 -0.00135 32 1PZ 0.04808 0.17385 -0.05806 -0.09426 0.01233 33 15 H 1S 0.00666 0.01388 -0.00272 -0.01079 0.00106 34 16 H 1S -0.00044 0.02489 -0.00040 -0.01251 0.00608 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01342 1.10056 8 1PX -0.01604 -0.05278 1.00953 9 1PY -0.00251 0.02902 -0.02694 0.99312 10 1PZ -0.00266 -0.03460 0.00522 -0.02303 1.05071 11 5 H 1S -0.01992 0.56721 -0.42533 0.38027 -0.56412 12 6 C 1S 0.04892 0.28491 -0.01679 -0.48756 0.03088 13 1PX -0.00305 -0.01645 0.36990 0.01324 -0.24252 14 1PY 0.06705 0.48757 -0.01397 -0.64804 0.01657 15 1PZ 0.00970 0.03088 -0.24252 -0.01639 0.31155 16 7 C 1S 0.01344 -0.00276 0.00709 0.00747 -0.01580 17 1PX 0.01323 0.00241 0.00220 -0.02565 0.02080 18 1PY 0.00996 -0.01311 0.01877 0.01551 -0.00113 19 1PZ -0.00218 -0.00891 0.01477 -0.00069 -0.01489 20 8 H 1S 0.00219 0.04892 -0.00311 -0.06705 0.00971 21 9 H 1S -0.01274 -0.01953 0.00768 0.01995 -0.01000 22 10 H 1S 0.00060 -0.01653 0.03884 0.01706 -0.03441 23 11 C 1S 0.00903 -0.00625 -0.03934 0.00581 0.02949 24 1PX 0.00546 0.01329 0.21623 -0.02331 -0.17260 25 1PY 0.01367 0.00012 0.02924 -0.00579 -0.02457 26 1PZ -0.00215 -0.00548 -0.08629 0.01113 0.06742 27 12 H 1S -0.00197 0.00203 0.00865 -0.00212 -0.00719 28 13 H 1S -0.00233 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02101 0.00430 0.02366 30 1PX 0.00257 0.00222 -0.00768 -0.00048 0.01323 31 1PY 0.00106 -0.00068 -0.02387 0.00600 0.02094 32 1PZ -0.00025 0.00571 -0.00273 0.00784 0.00324 33 15 H 1S 0.00619 0.00072 -0.02824 0.00430 0.02079 34 16 H 1S 0.00681 0.00802 -0.03160 0.00797 0.03353 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10056 13 1PX 0.00766 -0.05280 1.00956 14 1PY -0.01995 -0.02898 0.02692 0.99308 15 1PZ -0.01000 -0.03461 0.00524 0.02303 1.05069 16 7 C 1S 0.03982 0.29853 0.36404 -0.23893 0.25177 17 1PX -0.05912 -0.33394 0.19652 0.30652 -0.62756 18 1PY 0.02669 0.25617 0.34402 -0.06667 0.12791 19 1PZ -0.02001 -0.27037 -0.51648 0.18093 0.07676 20 8 H 1S -0.01274 -0.01342 -0.01603 0.00252 -0.00266 21 9 H 1S -0.01510 0.56720 -0.42560 -0.37997 -0.56412 22 10 H 1S 0.00759 0.00167 -0.02994 0.00607 0.00069 23 11 C 1S 0.00346 -0.00181 -0.02101 -0.00428 0.02366 24 1PX -0.00329 0.00221 -0.00767 0.00050 0.01322 25 1PY -0.00007 0.00068 0.02388 0.00598 -0.02095 26 1PZ 0.00160 0.00571 -0.00273 -0.00784 0.00324 27 12 H 1S 0.00247 0.00802 -0.03160 -0.00794 0.03352 28 13 H 1S 0.00308 0.00072 -0.02823 -0.00428 0.02078 29 14 C 1S 0.00421 -0.00625 -0.03935 -0.00578 0.02950 30 1PX -0.02532 0.01329 0.21618 0.02315 -0.17255 31 1PY 0.00143 -0.00013 -0.02939 -0.00578 0.02468 32 1PZ 0.00861 -0.00548 -0.08628 -0.01107 0.06740 33 15 H 1S 0.00669 0.00161 0.00248 -0.00098 -0.00104 34 16 H 1S 0.00014 0.00203 0.00866 0.00211 -0.00720 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03119 0.98519 18 1PY -0.03048 0.00296 1.08814 19 1PZ 0.03544 0.02438 0.04792 1.07116 20 8 H 1S 0.55285 0.07257 -0.80677 -0.10558 0.86535 21 9 H 1S -0.01270 0.01419 -0.00702 0.02011 -0.01992 22 10 H 1S 0.55215 0.24677 0.30644 0.70776 -0.00634 23 11 C 1S 0.01375 0.10905 0.04823 -0.06670 -0.00498 24 1PX -0.13459 -0.40001 -0.14900 0.22206 0.00257 25 1PY -0.01939 -0.08567 -0.01726 0.04983 -0.00106 26 1PZ 0.04807 0.17388 0.05794 -0.09427 -0.00025 27 12 H 1S -0.00044 0.02489 0.00039 -0.01251 0.00681 28 13 H 1S 0.00666 0.01388 0.00271 -0.01079 0.00619 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01255 0.00903 30 1PX 0.03244 0.00866 0.00736 0.01816 0.00544 31 1PY -0.00093 0.02249 0.01017 -0.01455 -0.01367 32 1PZ -0.01397 -0.00303 -0.00281 -0.00979 -0.00215 33 15 H 1S 0.00882 0.03342 0.01341 -0.01842 -0.00233 34 16 H 1S 0.00897 0.03441 0.01417 -0.02080 -0.00197 21 22 23 24 25 21 9 H 1S 0.86249 22 10 H 1S 0.07758 0.85079 23 11 C 1S 0.00421 0.00530 1.11902 24 1PX -0.02532 -0.02222 0.01111 1.02282 25 1PY -0.00142 0.00136 -0.05837 -0.00965 1.02275 26 1PZ 0.00861 0.01233 -0.00608 0.03902 0.00814 27 12 H 1S 0.00014 0.00608 0.55473 0.38372 -0.39871 28 13 H 1S 0.00669 0.00106 0.55446 -0.14443 -0.39645 29 14 C 1S 0.00346 -0.00852 0.30555 -0.07381 0.49433 30 1PX -0.00329 0.05382 -0.07412 0.66153 0.05135 31 1PY 0.00007 -0.00736 -0.49429 -0.05221 -0.64645 32 1PZ 0.00160 -0.01924 0.03024 -0.22464 -0.02006 33 15 H 1S 0.00308 0.00253 -0.00745 0.01684 -0.01204 34 16 H 1S 0.00247 0.00585 -0.00971 0.01902 -0.01501 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69513 -0.01059 0.85615 29 14 C 1S 0.03029 -0.00972 -0.00745 1.11902 30 1PX -0.22464 0.01902 0.01684 0.01114 1.02283 31 1PY 0.02014 0.01500 0.01203 0.05837 0.00966 32 1PZ 0.19346 -0.01896 0.00265 -0.00607 0.03901 33 15 H 1S 0.00264 0.07691 -0.02616 0.55446 -0.14411 34 16 H 1S -0.01896 -0.02605 0.07691 0.55472 0.38401 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00817 1.11571 33 15 H 1S 0.39660 -0.69511 0.85615 34 16 H 1S 0.39839 0.59521 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00953 9 1PY 0.00000 0.00000 0.00000 0.99312 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 7 C 1S 1.12397 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.86249 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98517 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00953 9 1PY 0.99312 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05069 16 7 C 1S 1.12397 17 1PX 0.98519 18 1PY 1.08814 19 1PZ 1.07116 20 8 H 1S 0.86535 21 9 H 1S 0.86249 22 10 H 1S 0.85079 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02275 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02274 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268436 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153895 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268462 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856148 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862553 Mulliken charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268462 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 APT charges: 1 1 C -0.219679 2 H 0.122217 3 H 0.154889 4 C -0.194400 5 H 0.154289 6 C -0.194321 7 C -0.219739 8 H 0.154885 9 H 0.154279 10 H 0.122224 11 C -0.303736 12 H 0.150681 13 H 0.135696 14 C -0.303743 15 H 0.135700 16 H 0.150681 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057427 4 C -0.040111 6 C -0.040042 7 C 0.057371 11 C -0.017359 14 C -0.017361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0001 Z= 0.1480 Tot= 0.5521 N-N= 1.440473337511D+02 E-N=-2.461448089047D+02 KE=-2.102704543696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075211 2 O -0.952661 -0.971432 3 O -0.926198 -0.941245 4 O -0.805961 -0.818326 5 O -0.751839 -0.777568 6 O -0.656484 -0.680198 7 O -0.619264 -0.613093 8 O -0.588251 -0.586487 9 O -0.530475 -0.499599 10 O -0.512338 -0.489803 11 O -0.501717 -0.505123 12 O -0.462301 -0.453830 13 O -0.461048 -0.480596 14 O -0.440210 -0.447703 15 O -0.429254 -0.457711 16 O -0.327549 -0.360866 17 O -0.325327 -0.354735 18 V 0.017332 -0.260066 19 V 0.030656 -0.254568 20 V 0.098269 -0.218325 21 V 0.184952 -0.168031 22 V 0.193661 -0.188145 23 V 0.209686 -0.151701 24 V 0.210097 -0.237062 25 V 0.216287 -0.211597 26 V 0.218241 -0.178886 27 V 0.224918 -0.243733 28 V 0.229013 -0.244544 29 V 0.234946 -0.245870 30 V 0.238257 -0.188993 31 V 0.239729 -0.207084 32 V 0.244453 -0.201752 33 V 0.244609 -0.228613 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102704543696D+01 Exact polarizability: 62.775 0.002 67.148 6.709 -0.003 33.561 Approx polarizability: 52.493 0.002 60.143 7.637 -0.003 24.972 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 --- -949.0563 -0.6095 -0.2842 -0.0064 1.2513 3.0043 Low frequencies --- 4.8160 145.2783 200.4988 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5111593 4.9006624 3.6304687 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 -- -949.0563 145.2781 200.4987 Red. masses -- 6.8322 2.0462 4.7243 Frc consts -- 3.6257 0.0254 0.1119 IR Inten -- 15.7167 0.5802 2.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.11 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.11 8 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 9 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 10 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 12 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 13 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 15 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 16 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3057 355.1535 406.9116 Red. masses -- 2.6571 2.7479 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4112 0.6356 1.2532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 8 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 9 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 10 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 12 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 13 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 15 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 16 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4245 592.4520 662.1231 Red. masses -- 3.6327 2.3569 1.0869 Frc consts -- 0.4676 0.4874 0.2808 IR Inten -- 3.5539 3.2350 6.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 8 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 9 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 10 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 11 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 713.0243 796.8154 863.2200 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7692 0.0021 9.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 8 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 9 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 10 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 11 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 14 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9428 924.2398 927.0355 Red. masses -- 1.2698 1.1335 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9239 26.7576 0.8795 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 8 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 9 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 10 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.7106 973.5414 1035.6388 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4547 2.0819 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 5 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 7 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 8 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 9 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 10 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 11 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 13 1 0.20 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8778 1092.3113 1092.7002 Red. masses -- 1.4824 1.2135 1.3312 Frc consts -- 0.9590 0.8531 0.9365 IR Inten -- 10.1434 111.1803 2.2028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 -0.06 0.03 0.04 2 1 0.15 0.31 0.10 0.32 -0.05 -0.11 0.34 -0.14 -0.15 3 1 -0.39 -0.05 -0.28 0.24 -0.04 -0.15 0.33 -0.03 -0.10 4 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 -0.02 -0.01 5 1 -0.04 0.20 0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 6 6 0.01 0.06 0.07 0.00 -0.01 -0.02 -0.01 -0.02 0.00 7 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 0.06 0.03 -0.03 8 1 0.39 -0.05 0.28 0.27 0.04 -0.15 -0.31 -0.03 0.09 9 1 0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 10 1 -0.15 0.31 -0.10 0.34 0.06 -0.12 -0.31 -0.13 0.14 11 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 0.08 0.01 -0.02 12 1 -0.13 -0.02 0.08 0.32 0.08 -0.16 -0.25 -0.09 0.13 13 1 -0.20 -0.04 0.05 0.38 0.08 -0.11 -0.33 -0.01 0.06 14 6 -0.03 0.00 0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 15 1 0.20 -0.04 -0.05 0.35 -0.08 -0.10 0.36 -0.01 -0.07 16 1 0.13 -0.02 -0.08 0.29 -0.07 -0.15 0.28 -0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4388 1176.4924 1247.8481 Red. masses -- 1.4926 1.2986 1.1551 Frc consts -- 1.1278 1.0591 1.0597 IR Inten -- 0.3255 3.2369 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 8 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 9 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 10 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.1031 1306.1215 1324.1741 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1552 1.0482 1.1491 IR Inten -- 4.1957 0.3256 23.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 9 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 10 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2612 1388.7836 1443.9124 Red. masses -- 1.1035 2.1712 3.8983 Frc consts -- 1.1471 2.4673 4.7885 IR Inten -- 9.6741 15.5257 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 3 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 0.05 -0.21 0.04 7 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 8 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 9 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 10 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8619 1609.7930 2704.6313 Red. masses -- 8.9516 7.0487 1.0872 Frc consts -- 13.6009 10.7621 4.6857 IR Inten -- 1.6013 0.1667 0.7587 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 3 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 4 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 6 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 8 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 9 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 10 1 0.11 0.14 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6225 2711.6745 2735.7541 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7087 4.7166 4.8806 IR Inten -- 26.5000 9.9726 87.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 -0.01 0.00 2 1 0.18 -0.16 0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.01 0.00 8 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 9 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 10 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.35 13 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.35 37 38 39 A A A Frequencies -- 2752.0676 2758.3970 2762.5512 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7881 4.7199 4.7287 IR Inten -- 65.8301 90.5546 28.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 6 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 8 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 9 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 10 1 0.04 0.03 0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 -0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 13 1 0.01 0.02 0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7313 2771.6271 2774.0865 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8183 4.7522 4.7720 IR Inten -- 118.4614 24.5284 140.9365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 0.42 -0.04 0.03 -0.05 -0.04 0.03 -0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 8 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 9 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 10 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 11 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.20064 466.83621 734.91094 X 0.99964 0.00014 0.02685 Y -0.00014 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21115 0.18553 0.11786 Rotational constants (GHZ): 4.39965 3.86590 2.45573 1 imaginary frequencies ignored. Zero-point vibrational energy 339297.7 (Joules/Mol) 81.09409 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.02 288.47 391.79 510.99 585.45 (Kelvin) 672.52 852.41 952.65 1025.88 1146.44 1241.98 1291.94 1329.77 1333.80 1373.61 1400.71 1490.05 1507.66 1571.59 1572.15 1629.32 1692.71 1795.37 1867.68 1879.22 1905.19 1911.07 1998.15 2077.47 2310.47 2316.13 3891.36 3897.10 3901.49 3936.14 3959.61 3968.71 3974.69 3976.39 3987.75 3991.29 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.733 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.143 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 0.128801D-45 -45.890081 -105.665816 Total V=0 0.356637D+14 13.552226 31.205154 Vib (Bot) 0.328154D-58 -58.483922 -134.664207 Vib (Bot) 1 0.139760D+01 0.145384 0.334759 Vib (Bot) 2 0.994307D+00 -0.002480 -0.005709 Vib (Bot) 3 0.708886D+00 -0.149424 -0.344061 Vib (Bot) 4 0.517746D+00 -0.285883 -0.658270 Vib (Bot) 5 0.435795D+00 -0.360718 -0.830583 Vib (Bot) 6 0.361641D+00 -0.441723 -1.017104 Vib (Bot) 7 0.253991D+00 -0.595181 -1.370455 Vib (V=0) 0.908625D+01 0.958384 2.206762 Vib (V=0) 1 0.198435D+01 0.297618 0.685291 Vib (V=0) 2 0.161294D+01 0.207620 0.478062 Vib (V=0) 3 0.136748D+01 0.135920 0.312968 Vib (V=0) 4 0.121976D+01 0.086276 0.198658 Vib (V=0) 5 0.116326D+01 0.065678 0.151229 Vib (V=0) 6 0.111708D+01 0.048083 0.110715 Vib (V=0) 7 0.106081D+01 0.025639 0.059036 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134290D+06 5.128044 11.807758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049493 0.000048586 0.000029606 2 1 0.000002547 -0.000001307 -0.000017206 3 1 0.000000638 -0.000000511 -0.000000364 4 6 -0.000015952 -0.000005050 -0.000031290 5 1 -0.000000348 -0.000000226 0.000004246 6 6 -0.000016711 0.000005097 -0.000030192 7 6 0.000055176 -0.000046781 0.000026351 8 1 -0.000000143 0.000000449 0.000000604 9 1 -0.000000640 -0.000000021 0.000004117 10 1 0.000000502 0.000000712 -0.000017993 11 6 -0.000031911 0.000023828 0.000030989 12 1 -0.000007018 0.000007968 -0.000012581 13 1 0.000000013 0.000001276 -0.000001559 14 6 -0.000028158 -0.000026294 0.000029787 15 1 0.000000091 -0.000000923 -0.000000498 16 1 -0.000007580 -0.000006802 -0.000014017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055176 RMS 0.000020539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046315 RMS 0.000012532 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 --- -0.10205 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02799 Eigenvalues --- 0.03030 0.03067 0.03218 0.04147 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25789 0.25890 Eigenvalues --- 0.25935 0.26062 0.26621 0.27252 0.27334 Eigenvalues --- 0.27569 0.27904 0.28107 0.40492 0.56164 Eigenvalues --- 0.56696 0.64389 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R4 R11 R14 R6 D39 1 -0.59271 -0.59267 0.16030 -0.15735 -0.15615 D43 D2 D21 R3 R7 1 0.15614 -0.13966 0.13965 0.13644 0.13642 Angle between quadratic step and forces= 47.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013809 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05147 -0.00001 0.00000 -0.00005 -0.00005 2.05141 R2 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60736 0.00005 0.00000 0.00013 0.00013 2.60749 R4 3.99604 -0.00003 0.00000 -0.00025 -0.00025 3.99579 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.66651 0.00003 0.00000 -0.00003 -0.00003 2.66648 R7 2.60735 0.00005 0.00000 0.00014 0.00014 2.60749 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R9 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R10 2.05147 -0.00002 0.00000 -0.00005 -0.00005 2.05141 R11 3.99631 -0.00004 0.00000 -0.00052 -0.00052 3.99579 R12 2.04624 -0.00002 0.00000 -0.00005 -0.00005 2.04619 R13 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R14 2.61126 -0.00003 0.00000 0.00001 0.00001 2.61127 R15 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R16 2.04625 -0.00002 0.00000 -0.00006 -0.00006 2.04619 A1 1.97853 0.00000 0.00000 0.00009 0.00009 1.97862 A2 2.12521 0.00000 0.00000 -0.00002 -0.00002 2.12518 A3 1.52564 0.00000 0.00000 -0.00020 -0.00020 1.52544 A4 2.11109 0.00001 0.00000 0.00002 0.00002 2.11110 A5 1.78121 0.00002 0.00000 0.00015 0.00015 1.78136 A6 1.74420 -0.00003 0.00000 -0.00017 -0.00017 1.74403 A7 2.09690 0.00000 0.00000 -0.00006 -0.00006 2.09684 A8 2.10671 0.00001 0.00000 0.00011 0.00011 2.10682 A9 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06549 A10 2.10672 0.00001 0.00000 0.00010 0.00010 2.10682 A11 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06549 A12 2.09690 0.00000 0.00000 -0.00006 -0.00006 2.09684 A13 2.11110 0.00001 0.00000 0.00001 0.00001 2.11110 A14 2.12524 0.00000 0.00000 -0.00006 -0.00006 2.12518 A15 1.74413 -0.00002 0.00000 -0.00010 -0.00010 1.74403 A16 1.97854 0.00000 0.00000 0.00008 0.00008 1.97862 A17 1.78122 0.00002 0.00000 0.00014 0.00014 1.78136 A18 1.52556 0.00000 0.00000 -0.00011 -0.00011 1.52544 A19 1.56405 -0.00001 0.00000 0.00001 0.00001 1.56406 A20 1.57217 -0.00001 0.00000 -0.00003 -0.00003 1.57214 A21 1.91778 0.00002 0.00000 0.00012 0.00012 1.91791 A22 1.99327 0.00000 0.00000 -0.00001 -0.00001 1.99326 A23 2.11009 0.00000 0.00000 0.00001 0.00001 2.11009 A24 2.10576 0.00000 0.00000 -0.00005 -0.00005 2.10572 A25 1.91781 0.00002 0.00000 0.00010 0.00010 1.91791 A26 1.57221 -0.00001 0.00000 -0.00007 -0.00007 1.57214 A27 1.56411 -0.00001 0.00000 -0.00005 -0.00005 1.56406 A28 2.10574 0.00000 0.00000 -0.00002 -0.00002 2.10572 A29 2.11005 0.00000 0.00000 0.00005 0.00005 2.11009 A30 1.99328 0.00000 0.00000 -0.00002 -0.00002 1.99326 D1 2.73929 0.00001 0.00000 0.00014 0.00014 2.73943 D2 -0.58460 0.00001 0.00000 0.00024 0.00024 -0.58436 D3 0.01234 -0.00001 0.00000 -0.00013 -0.00013 0.01221 D4 2.97164 -0.00001 0.00000 -0.00003 -0.00003 2.97161 D5 -1.91852 -0.00001 0.00000 -0.00020 -0.00020 -1.91872 D6 1.04079 -0.00001 0.00000 -0.00011 -0.00011 1.04068 D7 1.21706 0.00000 0.00000 0.00000 0.00000 1.21706 D8 -2.92177 0.00000 0.00000 -0.00003 -0.00003 -2.92181 D9 -0.92849 0.00000 0.00000 -0.00005 -0.00005 -0.92855 D10 -3.08791 0.00000 0.00000 0.00006 0.00006 -3.08786 D11 -0.94357 0.00000 0.00000 0.00003 0.00003 -0.94354 D12 1.04971 0.00000 0.00000 0.00001 0.00001 1.04972 D13 -0.90890 0.00000 0.00000 0.00007 0.00007 -0.90883 D14 1.23545 0.00000 0.00000 0.00003 0.00003 1.23548 D15 -3.05446 0.00000 0.00000 0.00002 0.00002 -3.05444 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -2.96251 0.00000 0.00000 -0.00009 -0.00009 -2.96260 D18 2.96253 0.00000 0.00000 0.00007 0.00007 2.96260 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.97158 0.00001 0.00000 -0.00003 -0.00003 -2.97161 D21 0.58449 -0.00001 0.00000 -0.00013 -0.00013 0.58436 D22 -1.04075 0.00001 0.00000 0.00008 0.00008 -1.04068 D23 -0.01226 0.00001 0.00000 0.00004 0.00004 -0.01221 D24 -2.73937 -0.00001 0.00000 -0.00006 -0.00006 -2.73943 D25 1.91856 0.00001 0.00000 0.00015 0.00015 1.91872 D26 3.05453 0.00000 0.00000 -0.00009 -0.00009 3.05444 D27 -1.23538 0.00000 0.00000 -0.00010 -0.00010 -1.23548 D28 0.90897 0.00000 0.00000 -0.00013 -0.00013 0.90883 D29 -1.04965 0.00000 0.00000 -0.00007 -0.00007 -1.04972 D30 0.94362 0.00000 0.00000 -0.00008 -0.00008 0.94354 D31 3.08797 0.00000 0.00000 -0.00011 -0.00011 3.08786 D32 0.92855 0.00000 0.00000 -0.00001 -0.00001 0.92855 D33 2.92182 0.00000 0.00000 -0.00001 -0.00001 2.92181 D34 -1.21702 0.00000 0.00000 -0.00005 -0.00005 -1.21706 D35 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D36 -1.78861 0.00000 0.00000 0.00007 0.00007 -1.78854 D37 1.78042 0.00000 0.00000 0.00007 0.00007 1.78048 D38 -1.78042 0.00000 0.00000 -0.00006 -0.00006 -1.78048 D39 2.71420 -0.00001 0.00000 -0.00003 -0.00003 2.71417 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 1.78847 0.00000 0.00000 0.00007 0.00007 1.78853 D42 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D43 -2.71426 0.00001 0.00000 0.00009 0.00009 -2.71417 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-5.405069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4128 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9563 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0557 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9354 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1437 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7054 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3458 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7059 -DE/DX = 0.0 ! ! A11 A(4,6,9) 118.3455 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.1436 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.957 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7673 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9313 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.362 -DE/DX = 0.0 ! ! A17 A(8,7,11) 102.0562 -DE/DX = 0.0 ! ! A18 A(10,7,11) 87.4081 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.6133 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0789 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.881 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2059 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.899 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8823 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.081 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6171 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6501 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9496 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.495 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.7071 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2626 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9228 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6326 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7327 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.4053 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -53.1988 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -176.9244 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.0624 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 60.144 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0762 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.7858 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -175.0078 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.001 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -169.7394 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7403 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2587 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 33.489 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -59.6307 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.7023 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -156.9546 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 109.9257 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 175.0119 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -70.7822 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 52.0799 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -60.1406 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 54.0653 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 176.9275 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 53.2021 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 167.408 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -69.7299 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0024 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.4795 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 102.0104 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0106 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5122 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0022 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4718 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0054 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|LLT15|18-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.3791,1.410174,0.509716|H,-0.063944,1.040087,1 .480396|H,-0.264989,2.480562,0.400966|C,-1.260042,0.705956,-0.285108|H ,-1.845962,1.223535,-1.044184|C,-1.260553,-0.705101,-0.285106|C,-0.380 144,-1.409962,0.509726|H,-0.26676,-2.480421,0.400942|H,-1.84685,-1.222 253,-1.044183|H,-0.064639,-1.040093,1.480374|C,1.456285,-0.691381,-0.2 54056|H,1.983634,-1.247649,0.510783|H,1.292473,-1.243574,-1.171567|C,1 .456745,0.690439,-0.253995|H,1.293384,1.242805,-1.171488|H,1.984509,1. 246256,0.510894||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD= 9.506e-010|RMSF=2.054e-005|ZeroPoint=0.1292317|Thermal=0.1356492|Dipol 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 10:56:32 2017.