Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-4894.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4912. 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: EM64M-G09RevD.01 24-Apr-2013 9-Nov-2015 ****************************************** %chk=gauche4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.72771 -0.36633 0.19688 H -3.16728 0.57062 0.4868 H -3.33763 -1.23935 0.33138 C -1.51062 -0.43855 -0.29948 H -1.11003 -1.39537 -0.58429 C -0.59766 0.74764 -0.49739 H -0.20051 0.74287 -1.50733 H -1.16236 1.6641 -0.36462 C 0.59774 0.74774 0.49752 H 1.16243 1.66417 0.36455 H 0.20063 0.74316 1.50746 C 1.51072 -0.43848 0.2998 H 1.11042 -1.3952 0.58534 C 2.72753 -0.36638 -0.19728 H 3.16682 0.57048 -0.48794 H 3.33747 -1.23939 -0.33171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2837 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8481 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8678 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5337 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4282 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.036 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8654 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4486 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3924 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9491 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3028 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7725 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7713 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3049 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3918 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9491 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.448 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8659 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0384 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4255 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5339 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.848 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8683 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2834 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5431 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0068 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2377 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2124 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.8777 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -11.513 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.458 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.6548 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0195 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.0095 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -175.0018 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.9198 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6418 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4381 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.4799 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.9182 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.6435 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4385 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -174.9998 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0462 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4181 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 168.9852 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5505 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6206 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9151 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0098 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2066 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5434 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2403 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.162429 1.664173 0.364552 11 1 0 0.200628 0.743162 1.507464 12 6 0 1.510720 -0.438483 0.299804 13 1 0 1.110416 -1.395202 0.585336 14 6 0 2.727530 -0.366375 -0.197275 15 1 0 3.166817 0.570477 -0.487936 16 1 0 3.337473 -1.239390 -0.331705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073432 1.824597 0.000000 4 C 1.316401 2.093129 2.092189 0.000000 5 H 2.070273 3.040495 2.413499 1.075684 0.000000 6 C 2.502014 2.757342 3.484601 1.509868 2.205127 7 H 3.243671 3.578822 4.141446 2.137993 2.500260 8 H 2.624550 2.437282 3.694083 2.132286 3.067792 9 C 3.519970 3.769203 4.411723 2.547089 2.946141 10 H 4.391384 4.467348 5.355565 3.465188 3.927492 11 H 3.394670 3.523398 4.222891 2.754965 3.265974 12 C 4.240295 4.789253 4.914152 3.080196 2.926706 13 H 3.992581 4.708805 4.458016 2.927097 2.509666 14 C 5.469463 6.007888 6.150426 4.239991 3.991930 15 H 6.007666 6.408659 6.801073 4.788738 4.708003 16 H 6.150456 6.801316 6.707957 4.913893 4.457404 6 7 8 9 10 6 C 0.000000 7 H 1.085227 0.000000 8 H 1.084622 1.754878 0.000000 9 C 1.555264 2.157926 2.163553 0.000000 10 H 2.163536 2.492050 2.436457 1.084620 0.000000 11 H 2.157947 3.041358 2.492100 1.085219 1.754870 12 C 2.547092 2.754922 3.465207 1.509883 2.132290 13 H 2.946457 3.266357 3.927753 2.205163 3.067772 14 C 3.519657 3.394118 4.391134 2.501997 2.624560 15 H 3.768655 3.522461 4.466874 2.757298 2.437310 16 H 4.411464 4.222407 5.355353 3.484599 3.694086 11 12 13 14 15 11 H 0.000000 12 C 2.138006 0.000000 13 H 2.500127 1.075678 0.000000 14 C 3.243831 1.316402 2.070271 0.000000 15 H 3.579067 2.093130 3.040492 1.074778 0.000000 16 H 4.141600 2.092196 2.413509 1.073432 1.824596 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 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.162429 1.664173 0.364552 11 1 0 0.200628 0.743162 1.507464 12 6 0 1.510720 -0.438483 0.299804 13 1 0 1.110416 -1.395202 0.585336 14 6 0 2.727530 -0.366375 -0.197275 15 1 0 3.166817 0.570477 -0.487936 16 1 0 3.337473 -1.239390 -0.331705 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368089 1.6562974 1.5526046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4661904392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722833. 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(RHF) = -231.691530352 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97619 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56499 -0.55841 -0.53461 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39774 0.45087 0.49783 0.52816 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85082 0.89122 0.94311 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09215 1.09388 1.11379 1.11962 1.13216 Alpha virt. eigenvalues -- 1.19802 1.20944 1.28285 1.30804 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45674 1.63143 1.64856 1.67818 Alpha virt. eigenvalues -- 1.72745 1.76911 1.99124 2.09021 2.35744 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196549 0.399740 0.396486 0.541321 -0.041783 -0.081018 2 H 0.399740 0.469888 -0.021692 -0.054867 0.002280 -0.001877 3 H 0.396486 -0.021692 0.466161 -0.051310 -0.001997 0.002588 4 C 0.541321 -0.054867 -0.051310 5.292883 0.398313 0.269576 5 H -0.041783 0.002280 -0.001997 0.398313 0.454062 -0.038321 6 C -0.081018 -0.001877 0.002588 0.269576 -0.038321 5.452909 7 H 0.001474 0.000056 -0.000060 -0.046034 -0.000701 0.382226 8 H 0.001131 0.002310 0.000060 -0.050736 0.002159 0.391616 9 C 0.000616 0.000052 -0.000067 -0.089693 -0.000602 0.249679 10 H -0.000035 -0.000002 0.000001 0.003776 -0.000032 -0.039394 11 H 0.001357 0.000085 -0.000012 -0.000134 0.000242 -0.048035 12 C 0.000114 0.000000 0.000002 0.000234 0.001728 -0.089700 13 H 0.000110 0.000000 -0.000002 0.001725 0.000276 -0.000599 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000615 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001474 0.001131 0.000616 -0.000035 0.001357 0.000114 2 H 0.000056 0.002310 0.000052 -0.000002 0.000085 0.000000 3 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.046034 -0.050736 -0.089693 0.003776 -0.000134 0.000234 5 H -0.000701 0.002159 -0.000602 -0.000032 0.000242 0.001728 6 C 0.382226 0.391616 0.249679 -0.039394 -0.048035 -0.089700 7 H 0.503053 -0.022052 -0.048041 -0.000593 0.003402 -0.000135 8 H -0.022052 0.496406 -0.039391 -0.002238 -0.000592 0.003776 9 C -0.048041 -0.039391 5.452905 0.391619 0.382227 0.269588 10 H -0.000593 -0.002238 0.391619 0.496399 -0.022053 -0.050732 11 H 0.003402 -0.000592 0.382227 -0.022053 0.503046 -0.046028 12 C -0.000135 0.003776 0.269588 -0.050732 -0.046028 5.292901 13 H 0.000241 -0.000032 -0.038315 0.002159 -0.000702 0.398319 14 C 0.001359 -0.000035 -0.081032 0.001129 0.001477 0.541302 15 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054867 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051308 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001725 0.000114 0.000000 0.000002 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000599 0.000615 0.000052 -0.000067 7 H 0.000241 0.001359 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038315 -0.081032 -0.001878 0.002588 10 H 0.002159 0.001129 0.002309 0.000060 11 H -0.000702 0.001477 0.000056 -0.000060 12 C 0.398319 0.541302 -0.054867 -0.051308 13 H 0.454057 -0.041784 0.002280 -0.001997 14 C -0.041784 5.196568 0.399741 0.396485 15 H 0.002280 0.399741 0.469888 -0.021692 16 H -0.001997 0.396485 -0.021692 0.466159 Mulliken charges: 1 1 C -0.416062 2 H 0.204028 3 H 0.209843 4 C -0.215169 5 H 0.224267 6 C -0.450252 7 H 0.225731 8 H 0.217620 9 C -0.450255 10 H 0.217629 11 H 0.225726 12 C -0.215193 13 H 0.224265 14 C -0.416050 15 H 0.204028 16 H 0.209844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002192 4 C 0.009098 6 C -0.006901 9 C -0.006900 12 C 0.009073 14 C -0.002178 Electronic spatial extent (au): = 815.8837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8384 YY= -36.5655 ZZ= -41.5251 XY= -0.0008 XZ= -2.1785 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1379 YY= 2.4108 ZZ= -2.5488 XY= -0.0008 XZ= -2.1785 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= -1.6803 ZZZ= 0.0007 XYY= -0.0001 XXY= -0.4888 XXZ= -0.0056 XZZ= 0.0039 YZZ= 1.2947 YYZ= 0.0011 XYZ= -0.7480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4243 YYYY= -147.3124 ZZZZ= -92.3462 XXXY= -0.0099 XXXZ= -35.2091 YYYX= -0.0012 YYYZ= -0.0035 ZZZX= -2.2366 ZZZY= -0.0019 XXYY= -156.3806 XXZZ= -180.4257 YYZZ= -42.7012 XXYZ= -0.0053 YYXZ= -1.9388 ZZXY= -0.0007 N-N= 2.164661904392D+02 E-N=-9.711194246190D+02 KE= 2.312815657968D+02 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 -0.000011296 0.000006106 0.000011386 2 1 -0.000001148 0.000000108 0.000002338 3 1 -0.000001078 0.000000596 -0.000003221 4 6 0.000019496 -0.000003140 -0.000010576 5 1 0.000001936 0.000001573 0.000002749 6 6 0.000007033 -0.000003083 -0.000016959 7 1 -0.000007508 -0.000000730 -0.000001909 8 1 -0.000000819 -0.000003222 -0.000000375 9 6 -0.000004215 -0.000006476 0.000016851 10 1 0.000001773 -0.000002704 0.000000482 11 1 0.000004771 0.000000380 0.000005004 12 6 -0.000017814 0.000007370 0.000006274 13 1 -0.000005332 -0.000001049 -0.000002735 14 6 0.000011760 0.000003501 -0.000014097 15 1 0.000000987 -0.000000212 -0.000001282 16 1 0.000001455 0.000000983 0.000006071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019496 RMS 0.000007202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016876 RMS 0.000005076 Search for a local minimum. Step number 1 out of a maximum of 78 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 --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27208 0.31362 0.31364 Eigenvalues --- 0.35370 0.35371 0.35442 0.35442 0.36521 Eigenvalues --- 0.36522 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62836 0.62837 RFO step: Lambda=-1.30111122D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020181 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48764 0.00002 0.00000 0.00003 0.00003 2.48766 R4 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85324 -0.00001 0.00000 -0.00003 -0.00003 2.85321 R6 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R7 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R8 2.93902 0.00001 0.00000 0.00002 0.00002 2.93904 R9 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R10 2.05077 0.00000 0.00000 0.00001 0.00001 2.05077 R11 2.85326 -0.00001 0.00000 -0.00004 -0.00004 2.85322 R12 2.03274 0.00000 0.00000 0.00001 0.00001 2.03274 R13 2.48764 0.00002 0.00000 0.00003 0.00003 2.48767 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 A2 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A3 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A4 2.08626 0.00001 0.00000 0.00003 0.00003 2.08628 A5 2.17168 -0.00001 0.00000 -0.00003 -0.00003 2.17165 A6 2.02521 0.00000 0.00000 0.00001 0.00001 2.02522 A7 1.91751 0.00000 0.00000 0.00001 0.00001 1.91752 A8 1.91024 0.00000 0.00000 -0.00004 -0.00004 1.91019 A9 1.96162 -0.00001 0.00000 -0.00006 -0.00006 1.96156 A10 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A11 1.89024 0.00001 0.00000 0.00011 0.00011 1.89035 A12 1.89844 0.00000 0.00000 -0.00001 -0.00001 1.89843 A13 1.89842 0.00000 0.00000 0.00001 0.00001 1.89842 A14 1.89028 0.00001 0.00000 0.00008 0.00008 1.89036 A15 1.96161 -0.00001 0.00000 -0.00006 -0.00006 1.96155 A16 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A17 1.91023 0.00000 0.00000 -0.00004 -0.00004 1.91019 A18 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A19 2.02525 0.00000 0.00000 -0.00002 -0.00002 2.02523 A20 2.17164 0.00000 0.00000 -0.00001 -0.00001 2.17163 A21 2.08626 0.00000 0.00000 0.00002 0.00002 2.08628 A22 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A23 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.13362 0.00000 0.00000 -0.00009 -0.00009 -3.13371 D2 0.01757 0.00000 0.00000 0.00000 0.00000 0.01757 D3 0.00415 0.00000 0.00000 -0.00014 -0.00014 0.00401 D4 -3.12785 0.00000 0.00000 -0.00005 -0.00005 -3.12789 D5 -2.26679 0.00000 0.00000 -0.00015 -0.00015 -2.26695 D6 -0.20094 0.00000 0.00000 -0.00018 -0.00018 -0.20112 D7 1.91040 -0.00001 0.00000 -0.00026 -0.00026 1.91014 D8 0.88409 0.00000 0.00000 -0.00006 -0.00006 0.88403 D9 2.94995 0.00000 0.00000 -0.00009 -0.00009 2.94986 D10 -1.22190 0.00000 0.00000 -0.00017 -0.00017 -1.22207 D11 -3.05436 0.00000 0.00000 0.00024 0.00024 -3.05412 D12 -1.01089 0.00000 0.00000 0.00029 0.00029 -1.01061 D13 1.11076 0.00000 0.00000 0.00032 0.00032 1.11108 D14 1.10720 0.00000 0.00000 0.00019 0.00019 1.10739 D15 -3.13251 0.00000 0.00000 0.00024 0.00024 -3.13228 D16 -1.01086 0.00000 0.00000 0.00028 0.00028 -1.01059 D17 -0.93626 0.00000 0.00000 0.00014 0.00014 -0.93612 D18 1.10721 0.00000 0.00000 0.00019 0.00019 1.10740 D19 -3.05432 0.00000 0.00000 0.00022 0.00022 -3.05410 D20 -1.22254 0.00000 0.00000 -0.00001 -0.00001 -1.22255 D21 1.90971 0.00000 0.00000 -0.00005 -0.00005 1.90965 D22 2.94935 0.00000 0.00000 0.00005 0.00005 2.94939 D23 -0.20159 0.00000 0.00000 0.00000 0.00000 -0.20159 D24 0.88350 0.00000 0.00000 0.00007 0.00007 0.88356 D25 -2.26745 0.00000 0.00000 0.00002 0.00002 -2.26742 D26 0.01762 0.00000 0.00000 0.00000 0.00000 0.01762 D27 -3.12774 0.00000 0.00000 -0.00015 -0.00015 -3.12789 D28 -3.13362 0.00000 0.00000 -0.00004 -0.00004 -3.13367 D29 0.00419 -0.00001 0.00000 -0.00019 -0.00019 0.00400 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-6.505491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2837 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8481 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8678 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5337 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4282 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.036 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8654 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4486 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3924 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9491 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3028 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7725 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7713 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3049 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3918 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9491 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.448 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8659 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0384 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4255 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5339 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.848 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8683 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2834 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5431 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0068 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2377 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2124 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8777 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.513 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.458 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6548 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0195 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0095 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -175.0018 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.9198 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6418 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4381 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4799 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.9182 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6435 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4385 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9998 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0462 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4181 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 168.9852 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5505 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6206 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9151 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0098 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2066 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5434 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.162429 1.664173 0.364552 11 1 0 0.200628 0.743162 1.507464 12 6 0 1.510720 -0.438483 0.299804 13 1 0 1.110416 -1.395202 0.585336 14 6 0 2.727530 -0.366375 -0.197275 15 1 0 3.166817 0.570477 -0.487936 16 1 0 3.337473 -1.239390 -0.331705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073432 1.824597 0.000000 4 C 1.316401 2.093129 2.092189 0.000000 5 H 2.070273 3.040495 2.413499 1.075684 0.000000 6 C 2.502014 2.757342 3.484601 1.509868 2.205127 7 H 3.243671 3.578822 4.141446 2.137993 2.500260 8 H 2.624550 2.437282 3.694083 2.132286 3.067792 9 C 3.519970 3.769203 4.411723 2.547089 2.946141 10 H 4.391384 4.467348 5.355565 3.465188 3.927492 11 H 3.394670 3.523398 4.222891 2.754965 3.265974 12 C 4.240295 4.789253 4.914152 3.080196 2.926706 13 H 3.992581 4.708805 4.458016 2.927097 2.509666 14 C 5.469463 6.007888 6.150426 4.239991 3.991930 15 H 6.007666 6.408659 6.801073 4.788738 4.708003 16 H 6.150456 6.801316 6.707957 4.913893 4.457404 6 7 8 9 10 6 C 0.000000 7 H 1.085227 0.000000 8 H 1.084622 1.754878 0.000000 9 C 1.555264 2.157926 2.163553 0.000000 10 H 2.163536 2.492050 2.436457 1.084620 0.000000 11 H 2.157947 3.041358 2.492100 1.085219 1.754870 12 C 2.547092 2.754922 3.465207 1.509883 2.132290 13 H 2.946457 3.266357 3.927753 2.205163 3.067772 14 C 3.519657 3.394118 4.391134 2.501997 2.624560 15 H 3.768655 3.522461 4.466874 2.757298 2.437310 16 H 4.411464 4.222407 5.355353 3.484599 3.694086 11 12 13 14 15 11 H 0.000000 12 C 2.138006 0.000000 13 H 2.500127 1.075678 0.000000 14 C 3.243831 1.316402 2.070271 0.000000 15 H 3.579067 2.093130 3.040492 1.074778 0.000000 16 H 4.141600 2.092196 2.413509 1.073432 1.824596 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 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.162429 1.664173 0.364552 11 1 0 0.200628 0.743162 1.507464 12 6 0 1.510720 -0.438483 0.299804 13 1 0 1.110416 -1.395202 0.585336 14 6 0 2.727530 -0.366375 -0.197275 15 1 0 3.166817 0.570477 -0.487936 16 1 0 3.337473 -1.239390 -0.331705 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368089 1.6562974 1.5526046 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,-2.727712,-0.3663 29,0.196878\H,-3.167281,0.570618,0.486801\H,-3.337631,-1.239349,0.3313 78\C,-1.510615,-0.438545,-0.29948\H,-1.110034,-1.39537,-0.58429\C,-0.5 97659,0.747643,-0.497393\H,-0.200505,0.742868,-1.507325\H,-1.162357,1. 6641,-0.364622\C,0.597743,0.74774,0.497524\H,1.162429,1.664173,0.36455 2\H,0.200628,0.743162,1.507464\C,1.51072,-0.438483,0.299804\H,1.110416 ,-1.395202,0.585336\C,2.72753,-0.366375,-0.197275\H,3.166817,0.570477, -0.487936\H,3.337473,-1.23939,-0.331705\\Version=EM64M-G09RevD.01\Stat e=1-A\HF=-231.6915304\RMSD=4.743e-09\RMSF=7.202e-06\Dipole=0.0000327,0 .0504037,-0.0000128\Quadrupole=0.1025408,1.7924057,-1.8949465,-0.00057 36,-1.6196523,-0.0010436\PG=C01 [X(C6H10)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:45:02 2015.