Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\Hexadiene\opti_gauche_attempt3symm.chk Default route: MaxDisk=10GB -------------------------------- # 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 2.03845 -0.99239 0.23397 H 1.40538 -1.34961 1.02288 H 2.89599 -1.59777 0.00961 C 1.79824 0.11982 -0.42851 H 2.48338 0.41558 -1.20483 C 0.65578 1.09076 -0.20655 H 1.06683 1.99112 0.24545 H 0.2544 1.38475 -1.1715 C -0.507 0.57392 0.67094 H -1.14787 1.4107 0.92629 H -0.11086 0.18005 1.60154 C -1.32458 -0.48036 -0.03777 H -0.78528 -1.34934 -0.36785 C -2.61446 -0.38013 -0.28065 H -3.187 0.47541 0.02837 H -3.15352 -1.15058 -0.79848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3167 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5157 estimate D2E/DX2 ! ! R6 R(6,7) 1.0881 estimate D2E/DX2 ! ! R7 R(6,8) 1.0857 estimate D2E/DX2 ! ! R8 R(6,9) 1.5457 estimate D2E/DX2 ! ! R9 R(9,10) 1.0845 estimate D2E/DX2 ! ! R10 R(9,11) 1.0854 estimate D2E/DX2 ! ! R11 R(9,12) 1.5107 estimate D2E/DX2 ! ! R12 R(12,13) 1.0747 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) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9366 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9325 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1306 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.5986 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.2265 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.156 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.8282 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.7829 estimate D2E/DX2 ! ! A9 A(4,6,9) 115.8474 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.5481 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9689 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4814 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6761 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.482 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.9723 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.0855 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.2153 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2731 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.9001 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.3139 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7769 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9732 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7645 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2623 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6985 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.3808 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1094 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -178.4271 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 108.1262 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -136.6982 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -14.2318 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -70.255 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 44.9206 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 167.387 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 168.2143 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 51.5642 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -71.0552 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 46.4622 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -70.1879 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 167.1927 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -69.16 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 174.1899 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 51.5705 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 57.7678 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -121.1316 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 178.185 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -0.7144 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -64.4009 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 116.6997 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.789 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.274 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.6483 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.4147 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 2.038452 -0.992391 0.233967 2 1 0 1.405376 -1.349609 1.022884 3 1 0 2.895986 -1.597772 0.009608 4 6 0 1.798242 0.119816 -0.428514 5 1 0 2.483381 0.415577 -1.204825 6 6 0 0.655779 1.090764 -0.206546 7 1 0 1.066833 1.991116 0.245453 8 1 0 0.254396 1.384754 -1.171501 9 6 0 -0.507003 0.573921 0.670936 10 1 0 -1.147874 1.410703 0.926292 11 1 0 -0.110859 0.180045 1.601536 12 6 0 -1.324585 -0.480358 -0.037772 13 1 0 -0.785281 -1.349343 -0.367852 14 6 0 -2.614457 -0.380134 -0.280651 15 1 0 -3.186998 0.475406 0.028366 16 1 0 -3.153524 -1.150580 -0.798485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072743 0.000000 3 H 1.073400 1.819404 0.000000 4 C 1.316657 2.102405 2.084970 0.000000 5 H 2.061665 3.039846 2.387188 1.076824 0.000000 6 C 2.538773 2.833516 3.506205 1.515662 2.189193 7 H 3.137752 3.446658 4.035039 2.119187 2.567535 8 H 3.287707 3.690097 4.155536 2.129685 2.430800 9 C 3.020533 2.735147 4.090714 2.594062 3.533546 10 H 4.050537 3.761348 5.122894 3.490199 4.326424 11 H 2.804352 2.230168 3.838748 2.787364 3.828997 12 C 3.412629 3.055041 4.366243 3.203894 4.082317 13 H 2.909136 2.594827 3.708898 2.972659 3.807837 14 C 4.721150 4.335683 5.650830 4.443391 5.241680 15 H 5.431577 5.040798 6.426594 5.018744 5.803234 16 H 5.295998 4.913305 6.119605 5.125502 5.864525 6 7 8 9 10 6 C 0.000000 7 H 1.088073 0.000000 8 H 1.085668 1.742265 0.000000 9 C 1.545692 2.160195 2.152151 0.000000 10 H 2.153799 2.388588 2.523444 1.084494 0.000000 11 H 2.164787 2.550666 3.045401 1.085396 1.745243 12 C 2.533525 3.450693 2.693913 1.510699 2.129967 13 H 2.838450 3.868481 3.033492 2.203512 3.069876 14 C 3.586569 4.410387 3.484073 2.501419 2.610493 15 H 3.898818 4.521015 3.756299 2.757711 2.416418 16 H 4.459238 5.363905 4.263916 3.483844 3.682072 11 12 13 14 15 11 H 0.000000 12 C 2.143967 0.000000 13 H 2.583092 1.074680 0.000000 14 C 3.181891 1.316361 2.071921 0.000000 15 H 3.467669 2.094383 3.042194 1.074822 0.000000 16 H 4.097374 2.091148 2.415269 1.073467 1.824454 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 2.038452 -0.992391 0.233967 2 1 0 1.405376 -1.349609 1.022884 3 1 0 2.895986 -1.597772 0.009608 4 6 0 1.798242 0.119816 -0.428514 5 1 0 2.483381 0.415577 -1.204825 6 6 0 0.655779 1.090764 -0.206546 7 1 0 1.066833 1.991116 0.245453 8 1 0 0.254396 1.384754 -1.171501 9 6 0 -0.507003 0.573921 0.670936 10 1 0 -1.147874 1.410703 0.926292 11 1 0 -0.110859 0.180045 1.601536 12 6 0 -1.324585 -0.480358 -0.037772 13 1 0 -0.785281 -1.349343 -0.367852 14 6 0 -2.614457 -0.380134 -0.280651 15 1 0 -3.186998 0.475406 0.028366 16 1 0 -3.153524 -1.150580 -0.798485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689808 1.9586827 1.7381958 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 219.2085677168 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= 9.19D-03 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=4723231. 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) = -231.689615732 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84387 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11518 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39466 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59945 1.64420 1.66549 Alpha virt. eigenvalues -- 1.73586 1.75848 1.99734 2.06058 2.29489 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213218 0.398278 0.397769 0.543300 -0.045094 -0.069930 2 H 0.398278 0.465366 -0.022113 -0.051212 0.002263 -0.002592 3 H 0.397769 -0.022113 0.463657 -0.051110 -0.002687 0.002439 4 C 0.543300 -0.051212 -0.051110 5.257821 0.403746 0.264603 5 H -0.045094 0.002263 -0.002687 0.403746 0.460171 -0.040839 6 C -0.069930 -0.002592 0.002439 0.264603 -0.040839 5.452411 7 H -0.000079 0.000066 -0.000059 -0.049779 0.000128 0.384874 8 H 0.001863 0.000039 -0.000046 -0.047581 -0.001427 0.381807 9 C -0.004262 -0.000061 0.000041 -0.071673 0.002176 0.254589 10 H -0.000040 0.000021 0.000000 0.003142 -0.000028 -0.039836 11 H 0.000830 0.001450 -0.000023 -0.002214 0.000005 -0.046598 12 C -0.000785 -0.000088 -0.000007 0.001982 -0.000077 -0.092494 13 H 0.001915 0.000118 0.000035 0.002488 -0.000002 -0.001412 14 C 0.000082 0.000026 0.000000 0.000151 0.000000 0.000543 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000076 7 8 9 10 11 12 1 C -0.000079 0.001863 -0.004262 -0.000040 0.000830 -0.000785 2 H 0.000066 0.000039 -0.000061 0.000021 0.001450 -0.000088 3 H -0.000059 -0.000046 0.000041 0.000000 -0.000023 -0.000007 4 C -0.049779 -0.047581 -0.071673 0.003142 -0.002214 0.001982 5 H 0.000128 -0.001427 0.002176 -0.000028 0.000005 -0.000077 6 C 0.384874 0.381807 0.254589 -0.039836 -0.046598 -0.092494 7 H 0.502876 -0.026780 -0.039096 -0.002521 -0.000847 0.003914 8 H -0.026780 0.505617 -0.042949 -0.000660 0.003361 -0.001033 9 C -0.039096 -0.042949 5.435301 0.396046 0.384663 0.270671 10 H -0.002521 -0.000660 0.396046 0.491214 -0.023896 -0.051084 11 H -0.000847 0.003361 0.384663 -0.023896 0.507691 -0.047954 12 C 0.003914 -0.001033 0.270671 -0.051084 -0.047954 5.292505 13 H 0.000018 0.000056 -0.037754 0.002104 -0.000477 0.396220 14 C -0.000017 0.000799 -0.080316 0.001763 0.000438 0.543228 15 H -0.000002 0.000054 -0.001779 0.002423 0.000082 -0.054725 16 H 0.000001 -0.000012 0.002684 0.000067 -0.000063 -0.051679 13 14 15 16 1 C 0.001915 0.000082 0.000000 0.000000 2 H 0.000118 0.000026 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.002488 0.000151 -0.000001 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001412 0.000543 0.000034 -0.000076 7 H 0.000018 -0.000017 -0.000002 0.000001 8 H 0.000056 0.000799 0.000054 -0.000012 9 C -0.037754 -0.080316 -0.001779 0.002684 10 H 0.002104 0.001763 0.002423 0.000067 11 H -0.000477 0.000438 0.000082 -0.000063 12 C 0.396220 0.543228 -0.054725 -0.051679 13 H 0.440899 -0.039353 0.002183 -0.001927 14 C -0.039353 5.197658 0.399624 0.396618 15 H 0.002183 0.399624 0.472492 -0.021926 16 H -0.001927 0.396618 -0.021926 0.467613 Mulliken charges: 1 1 C -0.437066 2 H 0.208439 3 H 0.212105 4 C -0.203663 5 H 0.221664 6 C -0.447523 7 H 0.227305 8 H 0.226893 9 C -0.468279 10 H 0.221285 11 H 0.223552 12 C -0.208595 13 H 0.234889 14 C -0.421245 15 H 0.201541 16 H 0.208698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016523 4 C 0.018001 6 C 0.006675 9 C -0.023442 12 C 0.026295 14 C -0.011006 Electronic spatial extent (au): = 750.5781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2284 Y= 0.3786 Z= -0.0427 Tot= 0.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7199 YY= -37.6421 ZZ= -40.0106 XY= -0.8795 XZ= -0.6966 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0710 YY= 1.1488 ZZ= -1.2197 XY= -0.8795 XZ= -0.6966 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4451 YYY= 0.5180 ZZZ= 0.6889 XYY= 1.0212 XXY= -1.1205 XXZ= -6.7558 XZZ= 2.3414 YZZ= 0.7189 YYZ= 0.3014 XYZ= -4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0251 YYYY= -195.5537 ZZZZ= -100.9012 XXXY= -13.6818 XXXZ= -6.6210 YYYX= -2.3307 YYYZ= 2.2298 ZZZX= -2.7124 ZZZY= -2.5358 XXYY= -146.2553 XXZZ= -145.7329 YYZZ= -49.1556 XXYZ= 6.1488 YYXZ= 3.9376 ZZXY= 1.4477 N-N= 2.192085677168D+02 E-N=-9.766048865126D+02 KE= 2.312730334427D+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 0.000029734 0.000013799 0.000041348 2 1 -0.000004117 -0.000004662 -0.000010977 3 1 -0.000015784 -0.000010329 -0.000012013 4 6 -0.000027589 0.000018098 -0.000024194 5 1 0.000001963 0.000001326 0.000011680 6 6 0.000012464 -0.000000434 -0.000013900 7 1 -0.000000224 -0.000001016 0.000000598 8 1 0.000002499 -0.000005564 0.000000602 9 6 -0.000014740 -0.000031818 0.000023161 10 1 0.000011298 -0.000004828 -0.000007114 11 1 0.000007667 0.000003272 0.000007821 12 6 0.000011895 0.000029041 -0.000038704 13 1 0.000000251 -0.000000826 0.000014709 14 6 -0.000006111 0.000002152 0.000003775 15 1 -0.000001528 -0.000004350 -0.000002295 16 1 -0.000007678 -0.000003862 0.000005504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041348 RMS 0.000014883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024440 RMS 0.000007171 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 0.00559 0.00624 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03695 Eigenvalues --- 0.04105 0.05281 0.05404 0.09218 0.09835 Eigenvalues --- 0.12757 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28021 0.30788 0.31280 Eigenvalues --- 0.35036 0.35318 0.35350 0.35457 0.36381 Eigenvalues --- 0.36627 0.36645 0.36795 0.36804 0.36886 Eigenvalues --- 0.62772 0.62847 RFO step: Lambda=-8.44105455D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063306 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 0.00000 0.00000 -0.00001 -0.00001 2.02718 R2 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R3 2.48812 0.00001 0.00000 0.00002 0.00002 2.48814 R4 2.03490 -0.00001 0.00000 -0.00002 -0.00002 2.03488 R5 2.86419 -0.00002 0.00000 -0.00008 -0.00008 2.86411 R6 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R7 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05161 R8 2.92094 0.00001 0.00000 0.00002 0.00002 2.92096 R9 2.04940 -0.00001 0.00000 -0.00003 -0.00003 2.04936 R10 2.05110 0.00001 0.00000 0.00002 0.00002 2.05112 R11 2.85481 -0.00001 0.00000 -0.00002 -0.00002 2.85479 R12 2.03085 0.00000 0.00000 -0.00001 -0.00001 2.03084 R13 2.48756 0.00001 0.00000 0.00002 0.00002 2.48758 R14 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R15 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 A1 2.02348 0.00000 0.00000 -0.00001 -0.00001 2.02347 A2 2.14558 0.00000 0.00000 -0.00001 -0.00001 2.14557 A3 2.11413 0.00000 0.00000 0.00002 0.00002 2.11415 A4 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 A5 2.22052 -0.00001 0.00000 -0.00004 -0.00004 2.22049 A6 1.99240 0.00001 0.00000 0.00003 0.00003 1.99243 A7 1.88196 0.00000 0.00000 -0.00002 -0.00002 1.88193 A8 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A9 2.02192 -0.00001 0.00000 -0.00004 -0.00004 2.02188 A10 1.85961 0.00000 0.00000 0.00004 0.00004 1.85965 A11 1.90187 0.00000 0.00000 -0.00001 -0.00001 1.90186 A12 1.89336 0.00000 0.00000 0.00004 0.00004 1.89339 A13 1.89676 -0.00001 0.00000 -0.00011 -0.00011 1.89664 A14 1.91082 0.00000 0.00000 0.00001 0.00001 1.91083 A15 1.95428 0.00000 0.00000 0.00000 0.00000 1.95428 A16 1.86899 0.00000 0.00000 0.00001 0.00001 1.86900 A17 1.90617 0.00000 0.00000 -0.00004 -0.00004 1.90612 A18 1.92463 0.00001 0.00000 0.00014 0.00014 1.92477 A19 2.02284 -0.00001 0.00000 -0.00004 -0.00004 2.02279 A20 2.16969 0.00001 0.00000 0.00003 0.00003 2.16972 A21 2.09050 0.00000 0.00000 0.00003 0.00003 2.09053 A22 2.12883 0.00000 0.00000 0.00001 0.00001 2.12885 A23 2.12519 0.00000 0.00000 0.00002 0.00002 2.12522 A24 2.02916 -0.00001 0.00000 -0.00004 -0.00004 2.02912 D1 3.13633 0.00001 0.00000 0.00023 0.00023 3.13656 D2 0.02410 0.00001 0.00000 0.00041 0.00041 0.02451 D3 -0.00191 -0.00002 0.00000 -0.00068 -0.00068 -0.00259 D4 -3.11414 -0.00002 0.00000 -0.00050 -0.00050 -3.11464 D5 1.88716 0.00000 0.00000 -0.00004 -0.00004 1.88712 D6 -2.38583 0.00000 0.00000 -0.00001 -0.00001 -2.38584 D7 -0.24839 0.00000 0.00000 0.00002 0.00002 -0.24838 D8 -1.22618 0.00000 0.00000 0.00013 0.00013 -1.22605 D9 0.78401 0.00000 0.00000 0.00017 0.00017 0.78418 D10 2.92145 0.00000 0.00000 0.00019 0.00019 2.92164 D11 2.93589 0.00000 0.00000 -0.00091 -0.00091 2.93498 D12 0.89997 0.00000 0.00000 -0.00086 -0.00086 0.89911 D13 -1.24015 -0.00001 0.00000 -0.00104 -0.00104 -1.24119 D14 0.81092 0.00000 0.00000 -0.00084 -0.00084 0.81008 D15 -1.22501 0.00000 0.00000 -0.00079 -0.00079 -1.22580 D16 2.91806 0.00000 0.00000 -0.00097 -0.00097 2.91709 D17 -1.20707 0.00000 0.00000 -0.00090 -0.00090 -1.20797 D18 3.04019 0.00000 0.00000 -0.00085 -0.00085 3.03934 D19 0.90007 -0.00001 0.00000 -0.00103 -0.00103 0.89905 D20 1.00824 0.00001 0.00000 0.00045 0.00045 1.00869 D21 -2.11415 0.00000 0.00000 -0.00026 -0.00026 -2.11441 D22 3.10991 0.00000 0.00000 0.00028 0.00028 3.11019 D23 -0.01247 -0.00001 0.00000 -0.00043 -0.00043 -0.01290 D24 -1.12401 0.00001 0.00000 0.00034 0.00034 -1.12367 D25 2.03679 0.00000 0.00000 -0.00037 -0.00037 2.03643 D26 -0.01377 0.00001 0.00000 0.00036 0.00036 -0.01341 D27 3.12892 0.00001 0.00000 0.00058 0.00058 3.12951 D28 -3.13545 -0.00001 0.00000 -0.00037 -0.00037 -3.13583 D29 0.00724 0.00000 0.00000 -0.00015 -0.00015 0.00709 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.220525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5157 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -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) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9325 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1306 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5986 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2265 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.156 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.8282 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.7829 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8474 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5481 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9689 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4814 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6761 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.482 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9723 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0855 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2153 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2731 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.9001 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3139 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9732 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7645 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2623 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6985 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.3808 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1094 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.4271 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 108.1262 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -136.6982 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -14.2318 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -70.255 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 44.9206 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 167.387 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 168.2143 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 51.5642 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -71.0552 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 46.4622 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -70.1879 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.1927 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -69.16 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 174.1899 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 51.5705 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 57.7678 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -121.1316 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.185 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.7144 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.4009 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 116.6997 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.789 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.274 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6483 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.4147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038452 -0.992391 0.233967 2 1 0 1.405376 -1.349609 1.022884 3 1 0 2.895986 -1.597772 0.009608 4 6 0 1.798242 0.119816 -0.428514 5 1 0 2.483381 0.415577 -1.204825 6 6 0 0.655779 1.090764 -0.206546 7 1 0 1.066833 1.991116 0.245453 8 1 0 0.254396 1.384754 -1.171501 9 6 0 -0.507003 0.573921 0.670936 10 1 0 -1.147874 1.410703 0.926292 11 1 0 -0.110859 0.180045 1.601536 12 6 0 -1.324585 -0.480358 -0.037772 13 1 0 -0.785281 -1.349343 -0.367852 14 6 0 -2.614457 -0.380134 -0.280651 15 1 0 -3.186998 0.475406 0.028366 16 1 0 -3.153524 -1.150580 -0.798485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072743 0.000000 3 H 1.073400 1.819404 0.000000 4 C 1.316657 2.102405 2.084970 0.000000 5 H 2.061665 3.039846 2.387188 1.076824 0.000000 6 C 2.538773 2.833516 3.506205 1.515662 2.189193 7 H 3.137752 3.446658 4.035039 2.119187 2.567535 8 H 3.287707 3.690097 4.155536 2.129685 2.430800 9 C 3.020533 2.735147 4.090714 2.594062 3.533546 10 H 4.050537 3.761348 5.122894 3.490199 4.326424 11 H 2.804352 2.230168 3.838748 2.787364 3.828997 12 C 3.412629 3.055041 4.366243 3.203894 4.082317 13 H 2.909136 2.594827 3.708898 2.972659 3.807837 14 C 4.721150 4.335683 5.650830 4.443391 5.241680 15 H 5.431577 5.040798 6.426594 5.018744 5.803234 16 H 5.295998 4.913305 6.119605 5.125502 5.864525 6 7 8 9 10 6 C 0.000000 7 H 1.088073 0.000000 8 H 1.085668 1.742265 0.000000 9 C 1.545692 2.160195 2.152151 0.000000 10 H 2.153799 2.388588 2.523444 1.084494 0.000000 11 H 2.164787 2.550666 3.045401 1.085396 1.745243 12 C 2.533525 3.450693 2.693913 1.510699 2.129967 13 H 2.838450 3.868481 3.033492 2.203512 3.069876 14 C 3.586569 4.410387 3.484073 2.501419 2.610493 15 H 3.898818 4.521015 3.756299 2.757711 2.416418 16 H 4.459238 5.363905 4.263916 3.483844 3.682072 11 12 13 14 15 11 H 0.000000 12 C 2.143967 0.000000 13 H 2.583092 1.074680 0.000000 14 C 3.181891 1.316361 2.071921 0.000000 15 H 3.467669 2.094383 3.042194 1.074822 0.000000 16 H 4.097374 2.091148 2.415269 1.073467 1.824454 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 2.038452 -0.992391 0.233967 2 1 0 1.405376 -1.349609 1.022884 3 1 0 2.895986 -1.597772 0.009608 4 6 0 1.798242 0.119816 -0.428514 5 1 0 2.483381 0.415577 -1.204825 6 6 0 0.655779 1.090764 -0.206546 7 1 0 1.066833 1.991116 0.245453 8 1 0 0.254396 1.384754 -1.171501 9 6 0 -0.507003 0.573921 0.670936 10 1 0 -1.147874 1.410703 0.926292 11 1 0 -0.110859 0.180045 1.601536 12 6 0 -1.324585 -0.480358 -0.037772 13 1 0 -0.785281 -1.349343 -0.367852 14 6 0 -2.614457 -0.380134 -0.280651 15 1 0 -3.186998 0.475406 0.028366 16 1 0 -3.153524 -1.150580 -0.798485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689808 1.9586827 1.7381958 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|PB1611|06-Feb-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.038 45191,-0.99239125,0.23396731|H,1.40537612,-1.34960882,1.02288364|H,2.8 9598606,-1.59777208,0.00960799|C,1.79824171,0.11981561,-0.4285138|H,2. 48338071,0.41557731,-1.20482507|C,0.65577911,1.09076354,-0.20654632|H, 1.06683347,1.99111606,0.24545317|H,0.25439624,1.38475447,-1.17150053|C ,-0.50700324,0.57392073,0.67093608|H,-1.14787429,1.41070298,0.92629217 |H,-0.11085939,0.18004532,1.60153593|C,-1.32458492,-0.48035802,-0.0377 7209|H,-0.78528128,-1.34934342,-0.36785224|C,-2.61445727,-0.38013369,- 0.28065055|H,-3.18699751,0.4754064,0.0283659|H,-3.15352399,-1.15057973 ,-0.79848467||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6896157|RMSD= 3.729e-009|RMSF=1.488e-005|Dipole=0.0898421,0.1489488,-0.0168033|Quadr upole=0.0527606,0.8540867,-0.9068473,-0.6538668,-0.5179417,0.0002825|P G=C01 [X(C6H10)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 11:42:01 2014.