Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10021871/Gau-5819.inp" -scrdir="/home/scan-user-1/run/10021871/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5820. 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: ES64L-G09RevD.01 24-Apr-2013 27-Oct-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.2953058.cx1b/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine,pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53827 -0.47802 0.10221 H -1.21252 -1.40473 0.55377 H -2.59568 -0.45831 -0.11717 C -0.71964 0.54338 -0.15209 H -1.08569 1.47021 -0.6027 C 0.71941 0.54329 0.15209 H 1.0853 1.47047 0.6025 C 1.53838 -0.47786 -0.10208 H 2.59589 -0.45774 0.11713 H 1.21344 -1.40456 -0.55427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0936 estimate D2E/DX2 ! ! R5 R(4,6) 1.4708 estimate D2E/DX2 ! ! R6 R(6,7) 1.0938 estimate D2E/DX2 ! ! R7 R(6,8) 1.3334 estimate D2E/DX2 ! ! R8 R(8,9) 1.0802 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2943 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4535 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.251 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4829 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1363 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3765 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3549 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1619 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4786 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.2536 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.473 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2718 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4799 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2864 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0976 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2911 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -136.252 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 44.5243 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 42.9929 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -136.2308 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.2667 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -0.2462 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.096 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -179.417 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538271 -0.478020 0.102208 2 1 0 -1.212518 -1.404733 0.553773 3 1 0 -2.595682 -0.458312 -0.117173 4 6 0 -0.719644 0.543376 -0.152089 5 1 0 -1.085693 1.470208 -0.602702 6 6 0 0.719410 0.543285 0.152086 7 1 0 1.085305 1.470474 0.602504 8 6 0 1.538382 -0.477862 -0.102081 9 1 0 2.595888 -0.457742 0.117125 10 1 0 1.213444 -1.404560 -0.554266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.080109 1.805277 0.000000 4 C 1.333442 2.129858 2.126997 0.000000 5 H 2.120688 3.101420 2.496997 1.093646 0.000000 6 C 2.478442 2.772809 3.473547 1.470850 2.165015 7 H 3.306067 3.680921 4.217560 2.164893 2.483094 8 C 3.083428 2.976018 4.134138 2.478731 3.306262 9 H 4.134236 3.948596 5.196854 3.473826 4.217722 10 H 2.976805 2.667029 3.949161 2.773631 3.681395 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.333438 2.120786 0.000000 9 H 2.127075 2.497092 1.080174 0.000000 10 H 2.130048 3.101670 1.081122 1.805099 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538271 -0.478020 -0.102208 2 1 0 1.212518 -1.404733 -0.553773 3 1 0 2.595682 -0.458313 0.117173 4 6 0 0.719644 0.543376 0.152089 5 1 0 1.085693 1.470208 0.602702 6 6 0 -0.719410 0.543285 -0.152086 7 1 0 -1.085305 1.470474 -0.602504 8 6 0 -1.538382 -0.477862 0.102081 9 1 0 -2.595888 -0.457742 -0.117125 10 1 0 -1.213444 -1.404560 0.554266 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113900 5.5950418 4.6170353 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.906911214719 -0.903327682682 -0.193144813636 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 2.291327119360 -2.654561407819 -1.046478994832 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 4.905128417563 -0.866085117966 0.221425195123 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 1.359930532266 1.026831152795 0.287406872779 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 2.051663031894 2.778289749325 1.138942034697 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 -1.359487418181 1.026659402622 -0.287400573692 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 H7 Shell 7 S 6 bf 16 - 16 -2.050928623109 2.778792740688 -1.138567239014 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907120361178 -0.903028646492 0.192905448325 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 H9 Shell 9 S 6 bf 21 - 21 -4.905517082057 -0.865007198773 -0.221333858360 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 -2.293076669402 -2.654234122911 1.047411259724 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6104080037 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522997769E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03429 -0.94200 -0.80283 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54483 -0.53669 -0.47184 -0.43499 -0.41336 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01942 0.06361 0.15997 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03429 -0.94200 -0.80283 -0.68311 -0.61423 1 1 C 1S 0.36793 -0.47745 0.37316 0.22776 0.04144 2 1PX -0.11685 0.02852 0.10596 0.12928 0.34842 3 1PY 0.10342 -0.09706 -0.13107 -0.29632 0.14067 4 1PZ 0.02204 -0.02764 -0.01879 -0.11751 0.09451 5 2 H 1S 0.14543 -0.17409 0.22757 0.26517 -0.14746 6 3 H 1S 0.12221 -0.21089 0.22886 0.17456 0.25350 7 4 C 1S 0.50845 -0.32397 -0.28404 -0.30965 -0.00242 8 1PX -0.05416 -0.22625 0.23241 -0.14612 0.29114 9 1PY -0.08930 0.10313 -0.23139 -0.13411 0.30505 10 1PZ -0.03965 0.01367 -0.01216 -0.12949 0.11778 11 5 H 1S 0.18141 -0.13799 -0.19878 -0.27768 0.26559 12 6 C 1S 0.50831 0.32417 -0.28406 0.30965 -0.00220 13 1PX 0.05424 -0.22632 -0.23239 -0.14587 -0.29125 14 1PY -0.08921 -0.10316 -0.23135 0.13385 0.30508 15 1PZ 0.03966 0.01370 0.01213 -0.12938 -0.11777 16 7 H 1S 0.18133 0.13802 -0.19879 0.27741 0.26571 17 8 C 1S 0.36771 0.47770 0.37305 -0.22780 0.04126 18 1PX 0.11683 0.02858 -0.10599 0.12968 -0.34802 19 1PY 0.10336 0.09711 -0.13104 0.29625 0.14107 20 1PZ -0.02198 -0.02759 0.01885 -0.11756 -0.09459 21 9 H 1S 0.12212 0.21098 0.22878 -0.17474 0.25319 22 10 H 1S 0.14532 0.17421 0.22756 -0.26518 -0.14758 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53669 -0.47184 -0.43499 -0.41336 1 1 C 1S -0.01902 -0.01255 0.01539 0.00806 0.04579 2 1PX -0.15567 0.44855 0.19236 -0.31080 -0.14290 3 1PY 0.40281 -0.07193 0.38456 -0.11540 -0.06683 4 1PZ 0.16564 0.15096 0.08587 -0.12728 0.42737 5 2 H 1S -0.27116 -0.09221 -0.31065 0.21688 -0.04648 6 3 H 1S -0.09480 0.32553 0.17145 -0.27250 -0.01845 7 4 C 1S 0.00865 -0.05360 -0.08171 -0.05082 -0.02548 8 1PX 0.31044 -0.04432 0.06003 0.40089 -0.08533 9 1PY -0.30597 0.24170 -0.20698 0.14835 -0.32663 10 1PZ 0.00006 0.24763 -0.25018 0.11073 0.38995 11 5 H 1S -0.11263 0.17844 -0.25761 0.23373 -0.14532 12 6 C 1S 0.00871 0.05362 0.08181 -0.05073 0.02541 13 1PX -0.31050 -0.04356 0.06052 -0.40075 -0.08563 14 1PY -0.30662 -0.24113 0.20684 0.14854 0.32662 15 1PZ 0.00043 0.24762 -0.24984 -0.11134 0.38998 16 7 H 1S -0.11318 -0.17824 0.25730 0.23406 0.14543 17 8 C 1S -0.01891 0.01255 -0.01539 0.00802 -0.04589 18 1PX 0.15690 0.44846 0.19182 0.31098 -0.14273 19 1PY 0.40282 0.07072 -0.38435 -0.11597 0.06707 20 1PZ -0.16543 0.15143 0.08599 0.12718 0.42744 21 9 H 1S -0.09552 -0.32550 -0.17116 -0.27270 0.01829 22 10 H 1S -0.27095 0.09293 0.31036 0.21714 0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01942 0.06361 0.15997 0.19575 1 1 C 1S -0.02272 -0.02401 0.03294 0.00363 -0.08202 2 1PX -0.07056 -0.07670 -0.10627 0.13601 0.01761 3 1PY -0.23444 -0.23097 -0.13188 0.00076 -0.29754 4 1PZ 0.49392 0.48073 0.40999 0.03063 -0.09028 5 2 H 1S 0.00852 -0.00154 0.00264 0.09523 -0.25131 6 3 H 1S 0.01038 0.00736 -0.01029 -0.21652 0.08780 7 4 C 1S 0.00542 0.00906 -0.00682 -0.27189 -0.03556 8 1PX -0.07214 0.08598 0.09136 0.57622 0.04496 9 1PY -0.11064 0.16858 0.21601 0.02090 -0.35050 10 1PZ 0.41747 -0.41351 -0.49327 0.12111 -0.20112 11 5 H 1S 0.06043 0.04687 -0.06009 -0.05900 0.39789 12 6 C 1S 0.00548 -0.00902 -0.00692 0.27191 -0.03633 13 1PX 0.07216 0.08597 -0.09140 0.57613 -0.04547 14 1PY -0.11044 -0.16853 0.21597 -0.02125 -0.35093 15 1PZ -0.41751 -0.41349 0.49334 0.12135 0.20104 16 7 H 1S 0.06058 -0.04696 -0.06000 0.05935 0.39864 17 8 C 1S -0.02259 0.02387 0.03307 -0.00381 -0.08185 18 1PX 0.07055 -0.07665 0.10627 0.13598 -0.01772 19 1PY -0.23473 0.23111 -0.13206 -0.00108 -0.29753 20 1PZ -0.49378 0.48061 -0.40996 0.03070 0.09041 21 9 H 1S 0.01032 -0.00730 -0.01034 0.21670 0.08767 22 10 H 1S 0.00861 0.00163 0.00251 -0.09536 -0.25149 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21752 0.23286 0.23333 1 1 C 1S -0.07934 -0.19021 0.09238 0.17351 0.40984 2 1PX 0.07917 0.22682 -0.44239 0.36919 0.12324 3 1PY 0.18300 -0.36110 0.12632 0.07667 0.09224 4 1PZ 0.10761 -0.11582 -0.04489 0.10280 0.05740 5 2 H 1S 0.30247 -0.13365 -0.13476 0.08386 -0.15122 6 3 H 1S -0.04454 -0.02405 0.34976 -0.45549 -0.39804 7 4 C 1S 0.24474 0.39080 -0.26674 0.04592 -0.23129 8 1PX -0.04843 0.15172 -0.17587 -0.21973 -0.20730 9 1PY 0.29908 -0.22542 0.14574 -0.12022 0.03818 10 1PZ 0.07885 -0.03270 0.04424 -0.08774 -0.00943 11 5 H 1S -0.43699 -0.15038 0.10978 0.14653 0.18480 12 6 C 1S -0.24604 -0.39065 -0.26605 -0.03946 -0.23186 13 1PX -0.04744 0.15173 0.17603 -0.22516 0.20228 14 1PY -0.29808 0.22548 0.14731 0.11998 0.04081 15 1PZ 0.07831 -0.03278 -0.04468 -0.08841 0.00740 16 7 H 1S 0.43715 0.15010 0.10787 -0.15220 0.18113 17 8 C 1S 0.07994 0.19049 0.09207 -0.18190 0.40553 18 1PX 0.08085 0.22659 0.44263 0.37188 -0.11492 19 1PY -0.18175 0.36101 0.12715 -0.08064 0.09046 20 1PZ 0.10771 -0.11591 0.04449 0.10481 -0.05490 21 9 H 1S 0.04575 0.02347 0.35002 0.46404 -0.38745 22 10 H 1S -0.30250 0.13368 -0.13344 -0.08248 -0.15296 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20002 -0.37802 2 1PX 0.07972 0.06715 3 1PY 0.30208 0.14933 4 1PZ 0.14621 0.06875 5 2 H 1S 0.42444 0.40878 6 3 H 1S 0.02245 0.16841 7 4 C 1S -0.17943 -0.01362 8 1PX -0.11332 0.02065 9 1PY -0.15730 -0.28368 10 1PZ -0.10950 -0.08064 11 5 H 1S 0.28026 0.20788 12 6 C 1S -0.17964 0.01323 13 1PX 0.11212 0.02093 14 1PY -0.15696 0.28333 15 1PZ 0.10912 -0.08041 16 7 H 1S 0.27960 -0.20726 17 8 C 1S -0.20158 0.37775 18 1PX -0.07774 0.06681 19 1PY 0.30213 -0.14884 20 1PZ -0.14605 0.06869 21 9 H 1S 0.02506 -0.16847 22 10 H 1S 0.42494 -0.40814 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.03933 1.09647 3 1PY -0.05136 0.04585 1.06591 4 1PZ -0.00991 0.02893 0.02952 1.04949 5 2 H 1S 0.55358 -0.27044 -0.68637 -0.34025 0.84622 6 3 H 1S 0.55680 0.79041 0.04324 0.17551 -0.00051 7 4 C 1S 0.32538 -0.32335 0.38978 0.09247 0.00429 8 1PX 0.30029 -0.11384 0.39565 -0.05572 -0.01144 9 1PY -0.39598 0.40482 -0.19170 -0.40194 0.01449 10 1PZ -0.09592 -0.05724 -0.39921 0.79997 0.00340 11 5 H 1S -0.00798 0.00464 -0.02169 -0.01314 0.08889 12 6 C 1S -0.00453 0.01839 0.00051 0.01514 -0.01916 13 1PX -0.01081 0.02878 -0.00664 -0.00265 -0.02848 14 1PY 0.00786 0.00177 -0.01068 0.03008 0.00012 15 1PZ -0.00458 0.02113 -0.01219 -0.01009 -0.00393 16 7 H 1S 0.03270 -0.04102 0.00367 0.07030 0.00639 17 8 C 1S -0.01062 0.01277 0.01815 -0.03158 0.00229 18 1PX -0.01277 0.00767 -0.00472 0.00013 0.00959 19 1PY 0.01818 0.00472 0.04759 -0.09510 -0.00112 20 1PZ 0.03162 0.00015 0.09504 -0.13951 -0.00728 21 9 H 1S 0.00387 -0.00206 -0.00699 0.00998 -0.00279 22 10 H 1S 0.00228 -0.00957 -0.00109 0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01423 1.10586 8 1PX 0.00120 0.01171 0.97877 9 1PY 0.00991 0.05839 0.02667 1.03800 10 1PZ 0.00284 0.02508 0.00893 0.03110 0.99011 11 5 H 1S -0.02231 0.56281 0.27299 0.68037 0.32729 12 6 C 1S 0.05261 0.26143 -0.46088 -0.02300 -0.10647 13 1PX 0.07809 0.46084 -0.63721 -0.02242 -0.18285 14 1PY -0.00601 -0.02301 0.02245 0.09253 0.01955 15 1PZ 0.01768 0.10647 -0.18289 -0.01957 0.18123 16 7 H 1S -0.01135 -0.02063 0.02967 0.01341 -0.01622 17 8 C 1S 0.00387 -0.00452 0.01083 0.00787 0.00458 18 1PX 0.00206 -0.01841 0.02882 -0.00176 0.02113 19 1PY -0.00700 0.00051 0.00665 -0.01068 0.01217 20 1PZ -0.01000 -0.01513 -0.00264 -0.03006 -0.01010 21 9 H 1S 0.00861 0.05261 -0.07811 -0.00601 -0.01768 22 10 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00390 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02065 1.10587 13 1PX -0.02968 -0.01170 0.97876 14 1PY 0.01340 0.05837 -0.02669 1.03797 15 1PZ 0.01622 -0.02508 0.00893 -0.03115 0.99010 16 7 H 1S -0.00241 0.56272 -0.27292 0.68049 -0.32725 17 8 C 1S 0.03272 0.32544 -0.30034 -0.39600 0.09571 18 1PX 0.04102 0.32354 -0.11402 -0.40490 -0.05721 19 1PY 0.00366 0.38965 -0.39568 -0.19138 0.39935 20 1PZ -0.07027 -0.09250 -0.05572 0.40177 0.79993 21 9 H 1S -0.01135 -0.01424 -0.00121 0.00993 -0.00279 22 10 H 1S 0.00637 0.00428 0.01144 0.01454 -0.00333 16 17 18 19 20 16 7 H 1S 0.85879 17 8 C 1S -0.00800 1.11920 18 1PX -0.00466 -0.03932 1.09644 19 1PY -0.02168 -0.05135 -0.04589 1.06596 20 1PZ 0.01318 0.00984 0.02894 -0.02950 1.04953 21 9 H 1S -0.02234 0.55676 -0.79041 0.04360 -0.17553 22 10 H 1S 0.08891 0.55358 0.27000 -0.68640 0.34054 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04949 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03800 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 16 17 18 19 20 16 7 H 1S 0.85879 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06596 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09647 3 1PY 1.06591 4 1PZ 1.04949 5 2 H 1S 0.84622 6 3 H 1S 0.85117 7 4 C 1S 1.10586 8 1PX 0.97877 9 1PY 1.03800 10 1PZ 0.99011 11 5 H 1S 0.85878 12 6 C 1S 1.10587 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99010 16 7 H 1S 0.85879 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06596 20 1PZ 1.04953 21 9 H 1S 0.85116 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331083 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846216 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112750 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112705 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 7 8 9 10 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 H 0.858786 0.000000 0.000000 0.000000 8 C 0.000000 4.331129 0.000000 0.000000 9 H 0.000000 0.000000 0.851159 0.000000 10 H 0.000000 0.000000 0.000000 0.846225 Mulliken charges: 1 1 C -0.331083 2 H 0.153784 3 H 0.148835 4 C -0.112750 5 H 0.141218 6 C -0.112705 7 H 0.141214 8 C -0.331129 9 H 0.148841 10 H 0.153775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028464 4 C 0.028468 6 C 0.028508 8 C -0.028512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.1427 Z= 0.0009 Tot= 0.1427 N-N= 7.061040800370D+01 E-N=-1.143413269933D+02 KE=-1.311228481443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034295 -1.013609 2 O -0.942000 -0.919929 3 O -0.802828 -0.789251 4 O -0.683109 -0.673566 5 O -0.614232 -0.577718 6 O -0.544826 -0.475404 7 O -0.536686 -0.498285 8 O -0.471839 -0.460845 9 O -0.434986 -0.423342 10 O -0.413361 -0.383774 11 O -0.358988 -0.340420 12 V 0.019423 -0.241460 13 V 0.063610 -0.213457 14 V 0.159967 -0.164510 15 V 0.195747 -0.190128 16 V 0.210852 -0.215706 17 V 0.214464 -0.145192 18 V 0.217521 -0.160834 19 V 0.232864 -0.178427 20 V 0.233332 -0.205611 21 V 0.235899 -0.192245 22 V 0.242630 -0.194985 Total kinetic energy from orbitals=-1.311228481443D+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 0.000010627 0.000019356 -0.000036172 2 1 -0.000018546 -0.000007739 0.000016443 3 1 -0.000007921 -0.000011297 0.000016308 4 6 0.000077635 -0.000086142 0.000008217 5 1 -0.000020129 0.000046856 -0.000008226 6 6 -0.000029179 0.000032681 0.000003944 7 1 0.000011254 -0.000029484 0.000002994 8 6 0.000019556 0.000042993 -0.000031832 9 1 -0.000026040 -0.000003064 0.000007999 10 1 -0.000017256 -0.000004161 0.000020324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086142 RMS 0.000029874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049836 RMS 0.000020352 Search for a local minimum. Step number 1 out of a maximum of 43 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 --- 0.01152 0.02120 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34375 0.34395 0.35639 0.35859 0.35859 Eigenvalues --- 0.35973 0.35981 0.58700 0.58701 RFO step: Lambda=-1.12608707D-07 EMin= 1.15154996D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021289 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 0.00000 0.00002 0.00002 2.04304 R2 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 R3 2.51984 0.00001 0.00000 0.00002 0.00002 2.51985 R4 2.06669 0.00005 0.00000 0.00014 0.00014 2.06684 R5 2.77950 -0.00004 0.00000 -0.00011 -0.00011 2.77939 R6 2.06701 -0.00002 0.00000 -0.00006 -0.00006 2.06696 R7 2.51983 -0.00004 0.00000 -0.00007 -0.00007 2.51976 R8 2.04123 -0.00002 0.00000 -0.00007 -0.00007 2.04117 R9 2.04302 0.00000 0.00000 0.00000 0.00000 2.04303 A1 1.97736 -0.00002 0.00000 -0.00016 -0.00016 1.97720 A2 2.15467 0.00001 0.00000 0.00009 0.00009 2.15476 A3 2.15114 0.00001 0.00000 0.00006 0.00006 2.15120 A4 2.12028 -0.00001 0.00000 -0.00007 -0.00007 2.12021 A5 2.16659 0.00002 0.00000 0.00011 0.00011 2.16670 A6 1.99625 -0.00001 0.00000 -0.00005 -0.00005 1.99619 A7 1.99587 0.00004 0.00000 0.00021 0.00021 1.99608 A8 2.16703 -0.00003 0.00000 -0.00014 -0.00014 2.16689 A9 2.12020 -0.00001 0.00000 -0.00007 -0.00007 2.12014 A10 2.15118 0.00001 0.00000 0.00004 0.00004 2.15122 A11 2.15501 -0.00002 0.00000 -0.00010 -0.00010 2.15491 A12 1.97697 0.00001 0.00000 0.00007 0.00007 1.97704 D1 -3.13252 0.00002 0.00000 0.00072 0.00072 -3.13179 D2 -0.00500 0.00001 0.00000 0.00016 0.00016 -0.00484 D3 0.00170 0.00000 0.00000 -0.00006 -0.00006 0.00164 D4 3.12922 -0.00002 0.00000 -0.00063 -0.00063 3.12859 D5 -2.37805 0.00001 0.00000 0.00045 0.00045 -2.37759 D6 0.77710 0.00000 0.00000 0.00022 0.00022 0.77731 D7 0.75037 0.00000 0.00000 -0.00008 -0.00008 0.75029 D8 -2.37768 -0.00001 0.00000 -0.00031 -0.00031 -2.37799 D9 3.12879 0.00001 0.00000 0.00050 0.00050 3.12930 D10 -0.00430 -0.00002 0.00000 -0.00054 -0.00054 -0.00484 D11 0.00168 0.00001 0.00000 0.00025 0.00025 0.00193 D12 -3.13142 -0.00002 0.00000 -0.00079 -0.00079 -3.13221 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-5.630481D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0936 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0802 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4535 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.251 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4829 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1363 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3765 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3549 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1619 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4786 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2536 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.473 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2718 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4799 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2864 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0976 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2911 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.252 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5243 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9929 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2308 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2667 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2462 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.096 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538271 -0.478020 0.102208 2 1 0 -1.212518 -1.404733 0.553773 3 1 0 -2.595682 -0.458312 -0.117173 4 6 0 -0.719644 0.543376 -0.152089 5 1 0 -1.085693 1.470208 -0.602702 6 6 0 0.719410 0.543285 0.152086 7 1 0 1.085305 1.470474 0.602504 8 6 0 1.538382 -0.477862 -0.102081 9 1 0 2.595888 -0.457742 0.117125 10 1 0 1.213444 -1.404560 -0.554266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.080109 1.805277 0.000000 4 C 1.333442 2.129858 2.126997 0.000000 5 H 2.120688 3.101420 2.496997 1.093646 0.000000 6 C 2.478442 2.772809 3.473547 1.470850 2.165015 7 H 3.306067 3.680921 4.217560 2.164893 2.483094 8 C 3.083428 2.976018 4.134138 2.478731 3.306262 9 H 4.134236 3.948596 5.196854 3.473826 4.217722 10 H 2.976805 2.667029 3.949161 2.773631 3.681395 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.333438 2.120786 0.000000 9 H 2.127075 2.497092 1.080174 0.000000 10 H 2.130048 3.101670 1.081122 1.805099 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538271 -0.478020 -0.102208 2 1 0 1.212518 -1.404733 -0.553773 3 1 0 2.595682 -0.458313 0.117173 4 6 0 0.719644 0.543376 0.152089 5 1 0 1.085693 1.470208 0.602702 6 6 0 -0.719410 0.543285 -0.152086 7 1 0 -1.085305 1.470474 -0.602504 8 6 0 -1.538382 -0.477862 0.102081 9 1 0 -2.595888 -0.457742 -0.117125 10 1 0 -1.213444 -1.404560 0.554266 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113900 5.5950418 4.6170353 1\1\GINC-CX1-1-10-2\FOpt\RPM6\ZDO\C4H6\SCAN-USER-1\27-Oct-2016\0\\# op t freq pm6 geom=connectivity integral=grid=ultrafine,pop=full gfprint\ \Title Card Required\\0,1\C,-1.538271,-0.47802,0.102208\H,-1.212518,-1 .404733,0.553773\H,-2.595682,-0.458312,-0.117173\C,-0.719644,0.543376, -0.152089\H,-1.085693,1.470208,-0.602702\C,0.71941,0.543285,0.152086\H ,1.085305,1.470474,0.602504\C,1.538382,-0.477862,-0.102081\H,2.595888, -0.457742,0.117125\H,1.213444,-1.40456,-0.554266\\Version=ES64L-G09Rev D.01\State=1-A\HF=0.0464523\RMSD=5.061e-09\RMSF=2.987e-05\Dipole=0.000 1602,0.0561456,-0.0003514\PG=C01 [X(C4H6)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 27 16:55:51 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538271,-0.47802,0.102208 H,0,-1.212518,-1.404733,0.553773 H,0,-2.595682,-0.458312,-0.117173 C,0,-0.719644,0.543376,-0.152089 H,0,-1.085693,1.470208,-0.602702 C,0,0.71941,0.543285,0.152086 H,0,1.085305,1.470474,0.602504 C,0,1.538382,-0.477862,-0.102081 H,0,2.595888,-0.457742,0.117125 H,0,1.213444,-1.40456,-0.554266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0802 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2943 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4535 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.251 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4829 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1363 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3765 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3549 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1619 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4786 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2536 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.473 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2718 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4799 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2864 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0976 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2911 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.252 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5243 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 42.9929 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.2308 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2667 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2462 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.096 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.417 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 -1.538271 -0.478020 0.102208 2 1 0 -1.212518 -1.404733 0.553773 3 1 0 -2.595682 -0.458312 -0.117173 4 6 0 -0.719644 0.543376 -0.152089 5 1 0 -1.085693 1.470208 -0.602702 6 6 0 0.719410 0.543285 0.152086 7 1 0 1.085305 1.470474 0.602504 8 6 0 1.538382 -0.477862 -0.102081 9 1 0 2.595888 -0.457742 0.117125 10 1 0 1.213444 -1.404560 -0.554266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.080109 1.805277 0.000000 4 C 1.333442 2.129858 2.126997 0.000000 5 H 2.120688 3.101420 2.496997 1.093646 0.000000 6 C 2.478442 2.772809 3.473547 1.470850 2.165015 7 H 3.306067 3.680921 4.217560 2.164893 2.483094 8 C 3.083428 2.976018 4.134138 2.478731 3.306262 9 H 4.134236 3.948596 5.196854 3.473826 4.217722 10 H 2.976805 2.667029 3.949161 2.773631 3.681395 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.333438 2.120786 0.000000 9 H 2.127075 2.497092 1.080174 0.000000 10 H 2.130048 3.101670 1.081122 1.805099 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538271 -0.478020 -0.102208 2 1 0 1.212518 -1.404733 -0.553773 3 1 0 2.595682 -0.458313 0.117173 4 6 0 0.719644 0.543376 0.152089 5 1 0 1.085693 1.470208 0.602702 6 6 0 -0.719410 0.543285 -0.152086 7 1 0 -1.085305 1.470474 -0.602504 8 6 0 -1.538382 -0.477862 0.102081 9 1 0 -2.595888 -0.457742 -0.117125 10 1 0 -1.213444 -1.404560 0.554266 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5113900 5.5950418 4.6170353 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.906911214719 -0.903327682682 -0.193144813636 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 2.291327119360 -2.654561407819 -1.046478994832 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 4.905128417563 -0.866085117966 0.221425195123 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 1.359930532266 1.026831152795 0.287406872779 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 2.051663031894 2.778289749325 1.138942034697 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 -1.359487418181 1.026659402622 -0.287400573692 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 H7 Shell 7 S 6 bf 16 - 16 -2.050928623109 2.778792740688 -1.138567239014 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907120361178 -0.903028646492 0.192905448325 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 H9 Shell 9 S 6 bf 21 - 21 -4.905517082057 -0.865007198773 -0.221333858360 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 -2.293076669402 -2.654234122911 1.047411259724 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6104080037 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.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=887849. 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) = 0.464522997768E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-08 Max=6.76D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=9.03D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03429 -0.94200 -0.80283 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54483 -0.53669 -0.47184 -0.43499 -0.41336 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01942 0.06361 0.15997 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23286 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03429 -0.94200 -0.80283 -0.68311 -0.61423 1 1 C 1S 0.36793 -0.47745 0.37316 0.22776 0.04144 2 1PX -0.11685 0.02852 0.10596 0.12928 0.34842 3 1PY 0.10342 -0.09706 -0.13107 -0.29632 0.14067 4 1PZ 0.02204 -0.02764 -0.01879 -0.11751 0.09451 5 2 H 1S 0.14543 -0.17409 0.22757 0.26517 -0.14746 6 3 H 1S 0.12221 -0.21089 0.22886 0.17456 0.25350 7 4 C 1S 0.50845 -0.32397 -0.28404 -0.30965 -0.00242 8 1PX -0.05416 -0.22625 0.23241 -0.14612 0.29114 9 1PY -0.08930 0.10313 -0.23139 -0.13411 0.30505 10 1PZ -0.03965 0.01367 -0.01216 -0.12949 0.11778 11 5 H 1S 0.18141 -0.13799 -0.19878 -0.27768 0.26559 12 6 C 1S 0.50831 0.32417 -0.28406 0.30965 -0.00220 13 1PX 0.05424 -0.22632 -0.23239 -0.14587 -0.29125 14 1PY -0.08921 -0.10316 -0.23135 0.13385 0.30508 15 1PZ 0.03966 0.01370 0.01213 -0.12938 -0.11777 16 7 H 1S 0.18133 0.13802 -0.19879 0.27741 0.26571 17 8 C 1S 0.36771 0.47770 0.37305 -0.22780 0.04126 18 1PX 0.11683 0.02858 -0.10599 0.12968 -0.34802 19 1PY 0.10336 0.09711 -0.13104 0.29625 0.14107 20 1PZ -0.02198 -0.02759 0.01885 -0.11756 -0.09459 21 9 H 1S 0.12212 0.21098 0.22878 -0.17474 0.25319 22 10 H 1S 0.14532 0.17421 0.22756 -0.26518 -0.14758 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53669 -0.47184 -0.43499 -0.41336 1 1 C 1S -0.01902 -0.01255 0.01539 0.00806 0.04579 2 1PX -0.15567 0.44855 0.19236 -0.31080 -0.14290 3 1PY 0.40281 -0.07193 0.38456 -0.11540 -0.06683 4 1PZ 0.16564 0.15096 0.08587 -0.12728 0.42737 5 2 H 1S -0.27116 -0.09221 -0.31065 0.21688 -0.04648 6 3 H 1S -0.09480 0.32553 0.17145 -0.27250 -0.01845 7 4 C 1S 0.00865 -0.05360 -0.08171 -0.05082 -0.02548 8 1PX 0.31044 -0.04432 0.06003 0.40089 -0.08533 9 1PY -0.30597 0.24170 -0.20698 0.14835 -0.32663 10 1PZ 0.00006 0.24763 -0.25018 0.11073 0.38995 11 5 H 1S -0.11263 0.17844 -0.25761 0.23373 -0.14532 12 6 C 1S 0.00871 0.05362 0.08181 -0.05073 0.02541 13 1PX -0.31050 -0.04356 0.06052 -0.40075 -0.08563 14 1PY -0.30662 -0.24113 0.20684 0.14854 0.32662 15 1PZ 0.00043 0.24762 -0.24984 -0.11134 0.38998 16 7 H 1S -0.11318 -0.17824 0.25730 0.23406 0.14543 17 8 C 1S -0.01891 0.01255 -0.01539 0.00802 -0.04589 18 1PX 0.15690 0.44846 0.19182 0.31098 -0.14273 19 1PY 0.40282 0.07072 -0.38435 -0.11597 0.06707 20 1PZ -0.16543 0.15143 0.08599 0.12718 0.42744 21 9 H 1S -0.09552 -0.32550 -0.17116 -0.27270 0.01829 22 10 H 1S -0.27095 0.09293 0.31036 0.21714 0.04654 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01942 0.06361 0.15997 0.19575 1 1 C 1S -0.02272 -0.02401 0.03294 0.00363 -0.08202 2 1PX -0.07056 -0.07670 -0.10627 0.13601 0.01761 3 1PY -0.23444 -0.23097 -0.13188 0.00076 -0.29754 4 1PZ 0.49392 0.48073 0.40999 0.03063 -0.09028 5 2 H 1S 0.00852 -0.00154 0.00264 0.09523 -0.25131 6 3 H 1S 0.01038 0.00736 -0.01029 -0.21652 0.08780 7 4 C 1S 0.00542 0.00906 -0.00682 -0.27189 -0.03556 8 1PX -0.07214 0.08598 0.09136 0.57622 0.04496 9 1PY -0.11064 0.16858 0.21601 0.02090 -0.35050 10 1PZ 0.41747 -0.41351 -0.49327 0.12111 -0.20112 11 5 H 1S 0.06043 0.04687 -0.06009 -0.05900 0.39789 12 6 C 1S 0.00548 -0.00902 -0.00692 0.27191 -0.03633 13 1PX 0.07216 0.08597 -0.09140 0.57613 -0.04547 14 1PY -0.11044 -0.16853 0.21597 -0.02125 -0.35093 15 1PZ -0.41751 -0.41349 0.49334 0.12135 0.20104 16 7 H 1S 0.06058 -0.04696 -0.06000 0.05935 0.39864 17 8 C 1S -0.02259 0.02387 0.03307 -0.00381 -0.08185 18 1PX 0.07055 -0.07665 0.10627 0.13598 -0.01772 19 1PY -0.23473 0.23111 -0.13206 -0.00108 -0.29753 20 1PZ -0.49378 0.48061 -0.40996 0.03070 0.09041 21 9 H 1S 0.01032 -0.00730 -0.01034 0.21670 0.08767 22 10 H 1S 0.00861 0.00163 0.00251 -0.09536 -0.25149 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21752 0.23286 0.23333 1 1 C 1S -0.07934 -0.19021 0.09238 0.17351 0.40984 2 1PX 0.07917 0.22682 -0.44239 0.36919 0.12324 3 1PY 0.18300 -0.36110 0.12632 0.07667 0.09224 4 1PZ 0.10761 -0.11582 -0.04489 0.10280 0.05740 5 2 H 1S 0.30247 -0.13365 -0.13476 0.08386 -0.15122 6 3 H 1S -0.04454 -0.02405 0.34976 -0.45549 -0.39804 7 4 C 1S 0.24474 0.39080 -0.26674 0.04592 -0.23129 8 1PX -0.04843 0.15172 -0.17587 -0.21973 -0.20730 9 1PY 0.29908 -0.22542 0.14574 -0.12022 0.03818 10 1PZ 0.07885 -0.03270 0.04424 -0.08774 -0.00943 11 5 H 1S -0.43699 -0.15038 0.10978 0.14653 0.18480 12 6 C 1S -0.24604 -0.39065 -0.26605 -0.03946 -0.23186 13 1PX -0.04744 0.15173 0.17603 -0.22516 0.20228 14 1PY -0.29808 0.22548 0.14731 0.11998 0.04081 15 1PZ 0.07831 -0.03278 -0.04468 -0.08841 0.00740 16 7 H 1S 0.43715 0.15010 0.10787 -0.15220 0.18113 17 8 C 1S 0.07994 0.19049 0.09207 -0.18190 0.40553 18 1PX 0.08085 0.22659 0.44263 0.37188 -0.11492 19 1PY -0.18175 0.36101 0.12715 -0.08064 0.09046 20 1PZ 0.10771 -0.11591 0.04449 0.10481 -0.05490 21 9 H 1S 0.04575 0.02347 0.35002 0.46404 -0.38745 22 10 H 1S -0.30250 0.13368 -0.13344 -0.08248 -0.15296 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20002 -0.37802 2 1PX 0.07972 0.06715 3 1PY 0.30208 0.14933 4 1PZ 0.14621 0.06875 5 2 H 1S 0.42444 0.40878 6 3 H 1S 0.02245 0.16841 7 4 C 1S -0.17943 -0.01362 8 1PX -0.11332 0.02065 9 1PY -0.15730 -0.28368 10 1PZ -0.10950 -0.08064 11 5 H 1S 0.28026 0.20788 12 6 C 1S -0.17964 0.01323 13 1PX 0.11212 0.02093 14 1PY -0.15696 0.28333 15 1PZ 0.10912 -0.08041 16 7 H 1S 0.27960 -0.20726 17 8 C 1S -0.20158 0.37775 18 1PX -0.07774 0.06681 19 1PY 0.30213 -0.14884 20 1PZ -0.14605 0.06869 21 9 H 1S 0.02506 -0.16847 22 10 H 1S 0.42494 -0.40814 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.03933 1.09647 3 1PY -0.05136 0.04585 1.06591 4 1PZ -0.00991 0.02893 0.02952 1.04949 5 2 H 1S 0.55358 -0.27044 -0.68637 -0.34025 0.84622 6 3 H 1S 0.55680 0.79041 0.04324 0.17551 -0.00051 7 4 C 1S 0.32538 -0.32335 0.38978 0.09247 0.00429 8 1PX 0.30029 -0.11384 0.39565 -0.05572 -0.01144 9 1PY -0.39598 0.40482 -0.19170 -0.40194 0.01449 10 1PZ -0.09592 -0.05724 -0.39921 0.79997 0.00340 11 5 H 1S -0.00798 0.00464 -0.02169 -0.01314 0.08889 12 6 C 1S -0.00453 0.01839 0.00051 0.01514 -0.01916 13 1PX -0.01081 0.02878 -0.00664 -0.00265 -0.02848 14 1PY 0.00786 0.00177 -0.01068 0.03008 0.00012 15 1PZ -0.00458 0.02113 -0.01219 -0.01009 -0.00393 16 7 H 1S 0.03270 -0.04102 0.00367 0.07030 0.00639 17 8 C 1S -0.01062 0.01277 0.01815 -0.03158 0.00229 18 1PX -0.01277 0.00767 -0.00472 0.00013 0.00959 19 1PY 0.01818 0.00472 0.04759 -0.09510 -0.00112 20 1PZ 0.03162 0.00015 0.09504 -0.13951 -0.00728 21 9 H 1S 0.00387 -0.00206 -0.00699 0.00998 -0.00279 22 10 H 1S 0.00228 -0.00957 -0.00109 0.00728 0.01504 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01423 1.10586 8 1PX 0.00120 0.01171 0.97877 9 1PY 0.00991 0.05839 0.02667 1.03800 10 1PZ 0.00284 0.02508 0.00893 0.03110 0.99011 11 5 H 1S -0.02231 0.56281 0.27299 0.68037 0.32729 12 6 C 1S 0.05261 0.26143 -0.46088 -0.02300 -0.10647 13 1PX 0.07809 0.46084 -0.63721 -0.02242 -0.18285 14 1PY -0.00601 -0.02301 0.02245 0.09253 0.01955 15 1PZ 0.01768 0.10647 -0.18289 -0.01957 0.18123 16 7 H 1S -0.01135 -0.02063 0.02967 0.01341 -0.01622 17 8 C 1S 0.00387 -0.00452 0.01083 0.00787 0.00458 18 1PX 0.00206 -0.01841 0.02882 -0.00176 0.02113 19 1PY -0.00700 0.00051 0.00665 -0.01068 0.01217 20 1PZ -0.01000 -0.01513 -0.00264 -0.03006 -0.01010 21 9 H 1S 0.00861 0.05261 -0.07811 -0.00601 -0.01768 22 10 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00390 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S -0.02065 1.10587 13 1PX -0.02968 -0.01170 0.97876 14 1PY 0.01340 0.05837 -0.02669 1.03797 15 1PZ 0.01622 -0.02508 0.00893 -0.03115 0.99010 16 7 H 1S -0.00241 0.56272 -0.27292 0.68049 -0.32725 17 8 C 1S 0.03272 0.32544 -0.30034 -0.39600 0.09571 18 1PX 0.04102 0.32354 -0.11402 -0.40490 -0.05721 19 1PY 0.00366 0.38965 -0.39568 -0.19138 0.39935 20 1PZ -0.07027 -0.09250 -0.05572 0.40177 0.79993 21 9 H 1S -0.01135 -0.01424 -0.00121 0.00993 -0.00279 22 10 H 1S 0.00637 0.00428 0.01144 0.01454 -0.00333 16 17 18 19 20 16 7 H 1S 0.85879 17 8 C 1S -0.00800 1.11920 18 1PX -0.00466 -0.03932 1.09644 19 1PY -0.02168 -0.05135 -0.04589 1.06596 20 1PZ 0.01318 0.00984 0.02894 -0.02950 1.04953 21 9 H 1S -0.02234 0.55676 -0.79041 0.04360 -0.17553 22 10 H 1S 0.08891 0.55358 0.27000 -0.68640 0.34054 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00046 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04949 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03800 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99011 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 11 12 13 14 15 11 5 H 1S 0.85878 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99010 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 16 17 18 19 20 16 7 H 1S 0.85879 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06596 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09647 3 1PY 1.06591 4 1PZ 1.04949 5 2 H 1S 0.84622 6 3 H 1S 0.85117 7 4 C 1S 1.10586 8 1PX 0.97877 9 1PY 1.03800 10 1PZ 0.99011 11 5 H 1S 0.85878 12 6 C 1S 1.10587 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99010 16 7 H 1S 0.85879 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06596 20 1PZ 1.04953 21 9 H 1S 0.85116 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331083 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846216 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112750 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112705 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 7 8 9 10 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 H 0.858786 0.000000 0.000000 0.000000 8 C 0.000000 4.331129 0.000000 0.000000 9 H 0.000000 0.000000 0.851159 0.000000 10 H 0.000000 0.000000 0.000000 0.846225 Mulliken charges: 1 1 C -0.331083 2 H 0.153784 3 H 0.148835 4 C -0.112750 5 H 0.141218 6 C -0.112705 7 H 0.141214 8 C -0.331129 9 H 0.148841 10 H 0.153775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028464 4 C 0.028468 6 C 0.028508 8 C -0.028512 APT charges: 1 1 C -0.427383 2 H 0.168131 3 H 0.195533 4 C -0.085433 5 H 0.149144 6 C -0.085346 7 H 0.149102 8 C -0.427441 9 H 0.195527 10 H 0.168149 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063719 4 C 0.063711 6 C 0.063756 8 C -0.063765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.1427 Z= 0.0009 Tot= 0.1427 N-N= 7.061040800370D+01 E-N=-1.143413269957D+02 KE=-1.311228481392D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034295 -1.013609 2 O -0.942000 -0.919929 3 O -0.802828 -0.789251 4 O -0.683109 -0.673566 5 O -0.614232 -0.577718 6 O -0.544826 -0.475404 7 O -0.536686 -0.498285 8 O -0.471839 -0.460845 9 O -0.434986 -0.423342 10 O -0.413361 -0.383774 11 O -0.358988 -0.340420 12 V 0.019423 -0.241460 13 V 0.063610 -0.213457 14 V 0.159967 -0.164510 15 V 0.195747 -0.190128 16 V 0.210852 -0.215706 17 V 0.214464 -0.145192 18 V 0.217521 -0.160834 19 V 0.232864 -0.178427 20 V 0.233332 -0.205611 21 V 0.235899 -0.192245 22 V 0.242630 -0.194985 Total kinetic energy from orbitals=-1.311228481392D+01 Exact polarizability: 50.204 0.000 36.612 -3.198 0.001 11.217 Approx polarizability: 30.369 0.002 29.177 -1.591 0.001 7.182 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 --- -3.2289 -0.1662 -0.0869 0.3154 3.3591 5.5834 Low frequencies --- 77.9481 281.9601 431.4353 Diagonal vibrational polarizability: 1.8272525 2.9947314 5.6206917 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 -- 77.9440 281.9601 431.4353 Red. masses -- 1.6796 2.2361 1.3831 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1996 0.7306 7.4252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.17 -0.17 0.39 0.38 -0.11 0.22 0.27 0.06 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6601 675.2726 915.3789 Red. masses -- 1.7114 1.3261 1.5080 Frc consts -- 0.3650 0.3563 0.7445 IR Inten -- 1.8384 0.5686 4.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 2 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.01 -0.12 0.01 -0.03 9 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 7 8 9 A A A Frequencies -- 935.2865 972.9443 1038.7082 Red. masses -- 1.1659 1.3855 1.5462 Frc consts -- 0.6009 0.7728 0.9829 IR Inten -- 29.0210 4.7814 38.7468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 2 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.59 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.21 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1670 1046.8710 1136.7977 Red. masses -- 1.3423 1.3380 1.6116 Frc consts -- 0.8639 0.8640 1.2271 IR Inten -- 18.1337 134.7457 0.0681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 2 1 0.09 0.20 -0.47 -0.13 -0.17 0.45 0.27 -0.12 0.00 3 1 0.09 0.18 -0.44 -0.07 -0.21 0.41 0.04 0.04 -0.01 4 6 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.11 -0.02 -0.05 0.02 9 1 -0.09 0.17 0.42 -0.08 0.22 0.43 -0.04 0.04 0.01 10 1 -0.08 0.19 0.45 -0.13 0.18 0.47 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3278 1285.9135 1328.6510 Red. masses -- 1.1426 1.3862 1.0874 Frc consts -- 1.0676 1.3505 1.1310 IR Inten -- 0.3135 0.2146 10.9121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 2 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.10 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.51 0.29 0.02 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.04 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.14 0.04 16 17 18 A A A Frequencies -- 1350.5051 1778.3804 1789.3369 Red. masses -- 1.2720 8.4037 9.0921 Frc consts -- 1.3668 15.6592 17.1514 IR Inten -- 24.4918 2.3287 0.9376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.43 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5891 2723.6377 2746.6106 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7148 4.7348 4.8128 IR Inten -- 34.4595 0.2024 73.5923 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 2 1 -0.10 -0.36 -0.17 0.11 0.41 0.19 -0.05 -0.20 -0.10 3 1 -0.36 0.02 -0.07 0.45 -0.02 0.08 -0.28 0.01 -0.05 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.12 0.31 0.15 -0.12 -0.31 -0.15 -0.19 -0.49 -0.23 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.14 -0.35 0.17 0.11 -0.27 0.13 -0.20 0.52 -0.25 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.41 -0.02 -0.08 -0.40 -0.02 -0.07 -0.30 -0.01 -0.06 10 1 -0.11 0.41 -0.19 -0.10 0.36 -0.17 -0.05 0.22 -0.10 22 23 24 A A A Frequencies -- 2752.7094 2784.5294 2790.5678 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8194 4.8379 IR Inten -- 128.1546 140.7247 74.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.03 0.03 0.01 0.03 -0.04 -0.01 2 1 0.05 0.21 0.10 -0.15 -0.42 -0.21 0.15 0.43 0.21 3 1 0.25 -0.01 0.05 0.49 0.01 0.10 -0.49 -0.01 -0.10 4 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.21 0.54 0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.51 -0.25 -0.01 0.04 -0.02 0.00 0.02 -0.01 8 6 0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.01 9 1 -0.23 -0.01 -0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 -0.05 0.19 -0.09 -0.15 0.43 -0.21 -0.15 0.43 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89701 322.56081 390.88746 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 -0.00003 Z -0.00661 0.00003 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03238 0.26852 0.22158 Rotational constants (GHZ): 21.51139 5.59504 4.61704 Zero-point vibrational energy 206183.5 (Joules/Mol) 49.27903 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.68 620.74 865.65 971.57 (Kelvin) 1317.02 1345.67 1399.85 1494.47 1503.76 1506.21 1635.60 1811.89 1850.14 1911.63 1943.07 2558.69 2574.45 3915.75 3918.70 3951.76 3960.53 4006.31 4015.00 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249755D-23 -23.602486 -54.346733 Total V=0 0.330561D+13 12.519252 28.826643 Vib (Bot) 0.434361D-35 -35.362149 -81.424358 Vib (Bot) 1 0.264303D+01 0.422102 0.971927 Vib (Bot) 2 0.681169D+00 -0.166745 -0.383945 Vib (Bot) 3 0.403406D+00 -0.394258 -0.907812 Vib (Bot) 4 0.247756D+00 -0.605976 -1.395312 Vib (V=0) 0.574895D+01 0.759589 1.749017 Vib (V=0) 1 0.318991D+01 0.503778 1.159993 Vib (V=0) 2 0.134498D+01 0.128716 0.296379 Vib (V=0) 3 0.114245D+01 0.057835 0.133171 Vib (V=0) 4 0.105802D+01 0.024493 0.056396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368172D+05 4.566051 10.513722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010627 0.000019357 -0.000036171 2 1 -0.000018546 -0.000007739 0.000016443 3 1 -0.000007922 -0.000011297 0.000016309 4 6 0.000077635 -0.000086142 0.000008216 5 1 -0.000020129 0.000046857 -0.000008226 6 6 -0.000029179 0.000032680 0.000003945 7 1 0.000011254 -0.000029484 0.000002994 8 6 0.000019556 0.000042994 -0.000031833 9 1 -0.000026040 -0.000003064 0.000007999 10 1 -0.000017255 -0.000004161 0.000020324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086142 RMS 0.000029874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049836 RMS 0.000020352 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14019 Eigenvalues --- 0.26893 0.26927 0.27512 0.27648 0.28096 Eigenvalues --- 0.28163 0.42675 0.77713 0.78876 Angle between quadratic step and forces= 61.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042507 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 0.00000 0.00003 0.00003 2.04305 R2 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R3 2.51984 0.00001 0.00000 -0.00002 -0.00002 2.51982 R4 2.06669 0.00005 0.00000 0.00023 0.00023 2.06692 R5 2.77950 -0.00004 0.00000 -0.00012 -0.00012 2.77938 R6 2.06701 -0.00002 0.00000 -0.00009 -0.00009 2.06692 R7 2.51983 -0.00004 0.00000 -0.00002 -0.00002 2.51982 R8 2.04123 -0.00002 0.00000 -0.00010 -0.00010 2.04113 R9 2.04302 0.00000 0.00000 0.00003 0.00003 2.04305 A1 1.97736 -0.00002 0.00000 -0.00028 -0.00028 1.97708 A2 2.15467 0.00001 0.00000 0.00016 0.00016 2.15483 A3 2.15114 0.00001 0.00000 0.00012 0.00012 2.15126 A4 2.12028 -0.00001 0.00000 -0.00014 -0.00014 2.12013 A5 2.16659 0.00002 0.00000 0.00021 0.00021 2.16680 A6 1.99625 -0.00001 0.00000 -0.00007 -0.00007 1.99617 A7 1.99587 0.00004 0.00000 0.00031 0.00031 1.99617 A8 2.16703 -0.00003 0.00000 -0.00024 -0.00024 2.16680 A9 2.12020 -0.00001 0.00000 -0.00007 -0.00007 2.12013 A10 2.15118 0.00001 0.00000 0.00008 0.00008 2.15126 A11 2.15501 -0.00002 0.00000 -0.00018 -0.00018 2.15483 A12 1.97697 0.00001 0.00000 0.00011 0.00011 1.97708 D1 -3.13252 0.00002 0.00000 0.00048 0.00048 -3.13203 D2 -0.00500 0.00001 0.00000 0.00016 0.00016 -0.00484 D3 0.00170 0.00000 0.00000 0.00004 0.00004 0.00174 D4 3.12922 -0.00002 0.00000 -0.00029 -0.00029 3.12893 D5 -2.37805 0.00001 0.00000 0.00095 0.00095 -2.37710 D6 0.77710 0.00000 0.00000 0.00088 0.00088 0.77798 D7 0.75037 0.00000 0.00000 0.00064 0.00064 0.75101 D8 -2.37768 -0.00001 0.00000 0.00058 0.00058 -2.37710 D9 3.12879 0.00001 0.00000 0.00014 0.00014 3.12893 D10 -0.00430 -0.00002 0.00000 -0.00054 -0.00054 -0.00484 D11 0.00168 0.00001 0.00000 0.00006 0.00006 0.00174 D12 -3.13142 -0.00002 0.00000 -0.00062 -0.00062 -3.13203 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-5.560727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0936 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0802 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4535 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.251 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4829 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1363 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3765 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3549 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1619 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4786 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2536 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.473 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2718 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4799 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2864 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0976 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2911 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.252 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5243 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 42.9929 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.2308 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2667 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2462 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.096 -DE/DX = 0.0 ! ! 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ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 27 16:55:54 2016.