Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73780/Gau-20142.inp -scrdir=/home/scan-user-1/run/73780/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20143. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3960868.cx1b/rwf -------------------------------- # 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=3/1; 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; ------------- Reactant Anti ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.86529 0.6134 0.00008 C -0.35275 0.68155 0.00003 C 0.35272 -0.6815 0.00003 C 1.86528 -0.61341 0.00008 C 2.6115 0.47117 -0.00008 C -2.61145 -0.47122 -0.0001 H 3.68303 0.40767 -0.00013 H 2.19996 1.46158 -0.0002 H 2.34917 -1.57534 0.00016 H 0.0368 -1.24823 -0.87178 H 0.03672 -1.24824 0.87177 H -0.03676 1.24831 0.87178 H -0.03686 1.24829 -0.87178 H -2.34924 1.57531 0.00017 H -3.68299 -0.40775 -0.00004 H -2.19988 -1.46162 -0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 estimate D2E/DX2 ! ! R2 R(1,6) 1.3165 estimate D2E/DX2 ! ! R3 R(1,14) 1.0768 estimate D2E/DX2 ! ! R4 R(2,3) 1.5348 estimate D2E/DX2 ! ! R5 R(2,12) 1.0867 estimate D2E/DX2 ! ! R6 R(2,13) 1.0867 estimate D2E/DX2 ! ! R7 R(3,4) 1.5141 estimate D2E/DX2 ! ! R8 R(3,10) 1.0868 estimate D2E/DX2 ! ! R9 R(3,11) 1.0867 estimate D2E/DX2 ! ! R10 R(4,5) 1.3165 estimate D2E/DX2 ! ! R11 R(4,9) 1.0768 estimate D2E/DX2 ! ! R12 R(5,7) 1.0734 estimate D2E/DX2 ! ! R13 R(5,8) 1.0725 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,6) 127.1057 estimate D2E/DX2 ! ! A2 A(2,1,14) 114.128 estimate D2E/DX2 ! ! A3 A(6,1,14) 118.7663 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.7847 estimate D2E/DX2 ! ! A5 A(1,2,12) 108.2958 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.293 estimate D2E/DX2 ! ! A7 A(3,2,12) 109.2387 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.2408 estimate D2E/DX2 ! ! A9 A(12,2,13) 106.6798 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.7871 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.2395 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.2381 estimate D2E/DX2 ! ! A13 A(4,3,10) 108.2934 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.2949 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.6796 estimate D2E/DX2 ! ! A16 A(3,4,5) 127.1063 estimate D2E/DX2 ! ! A17 A(3,4,9) 114.1268 estimate D2E/DX2 ! ! A18 A(5,4,9) 118.7668 estimate D2E/DX2 ! ! A19 A(4,5,7) 121.1378 estimate D2E/DX2 ! ! A20 A(4,5,8) 122.9064 estimate D2E/DX2 ! ! A21 A(7,5,8) 115.9558 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.1361 estimate D2E/DX2 ! ! A23 A(1,6,16) 122.9083 estimate D2E/DX2 ! ! A24 A(15,6,16) 115.9556 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0116 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -122.3506 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 122.3279 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 179.9944 estimate D2E/DX2 ! ! D5 D(14,1,2,12) 57.6554 estimate D2E/DX2 ! ! D6 D(14,1,2,13) -57.6661 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0074 estimate D2E/DX2 ! ! D9 D(14,1,6,15) -0.0061 estimate D2E/DX2 ! ! D10 D(14,1,6,16) -179.9989 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -179.9955 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 58.1774 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -58.1676 estimate D2E/DX2 ! ! D14 D(12,2,3,4) -58.1677 estimate D2E/DX2 ! ! D15 D(12,2,3,10) -179.9947 estimate D2E/DX2 ! ! D16 D(12,2,3,11) 63.6602 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 58.1787 estimate D2E/DX2 ! ! D18 D(13,2,3,10) -63.6483 estimate D2E/DX2 ! ! D19 D(13,2,3,11) -179.9934 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.0114 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 179.9959 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 122.3284 estimate D2E/DX2 ! ! D23 D(10,3,4,9) -57.6643 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -122.3505 estimate D2E/DX2 ! ! D25 D(11,3,4,9) 57.6568 estimate D2E/DX2 ! ! D26 D(3,4,5,7) -179.9926 estimate D2E/DX2 ! ! D27 D(3,4,5,8) 0.0049 estimate D2E/DX2 ! ! D28 D(9,4,5,7) -0.0001 estimate D2E/DX2 ! ! D29 D(9,4,5,8) 179.9974 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 -1.865291 0.613404 0.000075 2 6 0 -0.352748 0.681553 0.000025 3 6 0 0.352717 -0.681497 0.000026 4 6 0 1.865281 -0.613412 0.000084 5 6 0 2.611503 0.471170 -0.000076 6 6 0 -2.611452 -0.471216 -0.000095 7 1 0 3.683027 0.407674 -0.000134 8 1 0 2.199955 1.461578 -0.000196 9 1 0 2.349169 -1.575343 0.000155 10 1 0 0.036801 -1.248229 -0.871781 11 1 0 0.036715 -1.248236 0.871770 12 1 0 -0.036755 1.248306 0.871778 13 1 0 -0.036862 1.248291 -0.871777 14 1 0 -2.349242 1.575307 0.000170 15 1 0 -3.682985 -0.407746 -0.000041 16 1 0 -2.199883 -1.461615 -0.000179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514077 0.000000 3 C 2.568332 1.534792 0.000000 4 C 3.927117 2.568382 1.514096 0.000000 5 C 4.479053 2.971707 2.535893 1.316497 0.000000 6 C 1.316494 2.535867 2.971618 4.478991 5.307292 7 H 5.552131 4.045057 3.503892 2.084902 1.073404 8 H 4.152785 2.669219 2.829321 2.101806 1.072511 9 H 4.748925 3.520502 2.187414 1.076782 2.063258 10 H 2.800672 2.153103 1.086755 2.122847 3.216410 11 H 2.800568 2.153069 1.086733 2.122850 3.216521 12 H 2.122854 1.086745 2.153086 2.800640 2.894364 13 H 2.122819 1.086745 2.153113 2.800755 2.894411 14 H 1.076785 2.187415 3.520475 4.748968 5.082136 15 H 2.084888 3.503862 4.044976 5.552077 6.355554 16 H 2.101822 2.829324 2.669148 4.152711 5.185084 6 7 8 9 10 6 C 0.000000 7 H 6.355542 0.000000 8 H 5.185107 1.819400 0.000000 9 H 5.082013 2.389882 3.040584 0.000000 10 H 2.894275 4.098383 3.575185 2.492854 0.000000 11 H 2.894252 4.098518 3.575335 2.492821 1.743551 12 H 3.216517 3.911991 2.410123 3.798072 3.045997 13 H 3.216372 3.912029 2.410082 3.798199 2.497607 14 H 2.063252 6.144236 4.550618 5.657001 3.798138 15 H 1.073411 7.411008 6.172792 6.144116 3.911924 16 H 1.072511 6.172752 5.282389 4.550473 2.409975 11 12 13 14 15 11 H 0.000000 12 H 2.497623 0.000000 13 H 3.045984 1.743555 0.000000 14 H 3.798009 2.492835 2.492856 0.000000 15 H 3.911860 4.098484 4.098365 2.389847 0.000000 16 H 2.410020 3.575347 3.575183 3.040593 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865291 0.613404 -0.000075 2 6 0 0.352748 0.681553 -0.000025 3 6 0 -0.352717 -0.681497 -0.000026 4 6 0 -1.865281 -0.613412 -0.000084 5 6 0 -2.611503 0.471170 0.000076 6 6 0 2.611452 -0.471216 0.000095 7 1 0 -3.683027 0.407674 0.000134 8 1 0 -2.199955 1.461578 0.000196 9 1 0 -2.349169 -1.575343 -0.000155 10 1 0 -0.036801 -1.248229 0.871781 11 1 0 -0.036715 -1.248236 -0.871770 12 1 0 0.036755 1.248306 -0.871778 13 1 0 0.036862 1.248291 0.871777 14 1 0 2.349242 1.575307 -0.000170 15 1 0 3.682985 -0.407746 0.000041 16 1 0 2.199883 -1.461615 0.000179 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615019 1.6763978 1.4871900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1853772466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689070666 A.U. after 11 cycles Convg = 0.4973D-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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34755 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08500 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27501 1.32669 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46118 Alpha virt. eigenvalues -- 1.48548 1.51032 1.51822 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73449 1.75684 2.00389 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232699 0.277196 -0.068935 0.003223 0.000026 0.547282 2 C 0.277196 5.433076 0.253792 -0.068925 -0.005776 -0.070127 3 C -0.068935 0.253792 5.433068 0.277206 -0.070123 -0.005780 4 C 0.003223 -0.068925 0.277206 5.232681 0.547283 0.000026 5 C 0.000026 -0.005776 -0.070123 0.547283 5.208951 -0.000006 6 C 0.547282 -0.070127 -0.005780 0.000026 -0.000006 5.208957 7 H 0.000000 0.000057 0.002532 -0.051211 0.397389 0.000000 8 H 0.000024 0.000772 -0.002793 -0.051209 0.399106 -0.000001 9 H -0.000038 0.002376 -0.042500 0.404359 -0.044730 0.000003 10 H -0.000251 -0.043992 0.384246 -0.048084 0.000962 0.000898 11 H -0.000252 -0.043998 0.384246 -0.048082 0.000964 0.000898 12 H -0.048081 0.384247 -0.043996 -0.000252 0.000898 0.000964 13 H -0.048088 0.384246 -0.043990 -0.000251 0.000898 0.000962 14 H 0.404362 -0.042499 0.002377 -0.000038 0.000003 -0.044730 15 H -0.051214 0.002532 0.000057 0.000000 0.000000 0.397390 16 H -0.051206 -0.002792 0.000771 0.000024 -0.000001 0.399106 7 8 9 10 11 12 1 C 0.000000 0.000024 -0.000038 -0.000251 -0.000252 -0.048081 2 C 0.000057 0.000772 0.002376 -0.043992 -0.043998 0.384247 3 C 0.002532 -0.002793 -0.042500 0.384246 0.384246 -0.043996 4 C -0.051211 -0.051209 0.404359 -0.048084 -0.048082 -0.000252 5 C 0.397389 0.399106 -0.044730 0.000962 0.000964 0.000898 6 C 0.000000 -0.000001 0.000003 0.000898 0.000898 0.000964 7 H 0.465042 -0.022283 -0.002737 -0.000051 -0.000051 -0.000017 8 H -0.022283 0.465839 0.002247 0.000052 0.000052 0.000414 9 H -0.002737 0.002247 0.462461 -0.000714 -0.000715 -0.000004 10 H -0.000051 0.000052 -0.000714 0.508632 -0.029544 0.003389 11 H -0.000051 0.000052 -0.000715 -0.029544 0.508630 -0.002966 12 H -0.000017 0.000414 -0.000004 0.003389 -0.002966 0.508628 13 H -0.000017 0.000415 -0.000004 -0.002967 0.003389 -0.029543 14 H 0.000000 0.000004 0.000000 -0.000004 -0.000004 -0.000715 15 H 0.000000 0.000000 0.000000 -0.000017 -0.000017 -0.000051 16 H 0.000000 0.000000 0.000004 0.000415 0.000415 0.000052 13 14 15 16 1 C -0.048088 0.404362 -0.051214 -0.051206 2 C 0.384246 -0.042499 0.002532 -0.002792 3 C -0.043990 0.002377 0.000057 0.000771 4 C -0.000251 -0.000038 0.000000 0.000024 5 C 0.000898 0.000003 0.000000 -0.000001 6 C 0.000962 -0.044730 0.397390 0.399106 7 H -0.000017 0.000000 0.000000 0.000000 8 H 0.000415 0.000004 0.000000 0.000000 9 H -0.000004 0.000000 0.000000 0.000004 10 H -0.002967 -0.000004 -0.000017 0.000415 11 H 0.003389 -0.000004 -0.000017 0.000415 12 H -0.029543 -0.000715 -0.000051 0.000052 13 H 0.508629 -0.000714 -0.000051 0.000052 14 H -0.000714 0.462457 -0.002738 0.002247 15 H -0.000051 -0.002738 0.465048 -0.022283 16 H 0.000052 0.002247 -0.022283 0.465834 Mulliken atomic charges: 1 1 C -0.196745 2 C -0.460183 3 C -0.460177 4 C -0.196748 5 C -0.435841 6 C -0.435840 7 H 0.211347 8 H 0.207361 9 H 0.219992 10 H 0.227032 11 H 0.227036 12 H 0.227032 13 H 0.227034 14 H 0.219993 15 H 0.211344 16 H 0.207363 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023248 2 C -0.006117 3 C -0.006110 4 C 0.023244 5 C -0.017133 6 C -0.017132 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3119 YY= -35.9384 ZZ= -42.4110 XY= 0.3891 XZ= -0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5752 YY= 2.9487 ZZ= -3.5239 XY= 0.3891 XZ= -0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0002 XXY= 0.0003 XXZ= 0.0005 XZZ= 0.0001 YZZ= 0.0001 YYZ= 0.0002 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4020 YYYY= -164.3785 ZZZZ= -56.7002 XXXY= -0.1434 XXXZ= -0.0067 YYYX= 3.2405 YYYZ= 0.0001 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -168.3104 XXZZ= -184.6191 YYZZ= -37.7092 XXYZ= 0.0007 YYXZ= -0.0004 ZZXY= 0.1447 N-N= 2.171853772466D+02 E-N=-9.725168390224D+02 KE= 2.312755301952D+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 -0.000005470 -0.000002528 -0.000008650 2 6 0.000014228 0.000004163 0.000000757 3 6 -0.000003945 -0.000002978 -0.000006994 4 6 -0.000000681 0.000006422 -0.000010272 5 6 -0.000004033 -0.000000342 -0.000000912 6 6 -0.000010843 -0.000000301 0.000012700 7 1 0.000000784 -0.000001592 0.000003306 8 1 0.000000689 0.000001769 0.000000313 9 1 -0.000001231 -0.000003463 0.000002578 10 1 0.000005397 0.000004731 0.000005717 11 1 0.000002077 -0.000003600 0.000005716 12 1 -0.000004828 -0.000000842 -0.000000491 13 1 0.000000206 -0.000002092 0.000000693 14 1 0.000003303 0.000001639 0.000002454 15 1 0.000003910 -0.000000921 -0.000003540 16 1 0.000000437 -0.000000065 -0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014228 RMS 0.000004807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008753 RMS 0.000003201 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 --- 0.00306 0.00579 0.00580 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03840 Eigenvalues --- 0.03841 0.05319 0.05319 0.09706 0.09706 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28985 0.30942 0.30944 Eigenvalues --- 0.35190 0.35192 0.35192 0.35193 0.36386 Eigenvalues --- 0.36386 0.36802 0.36803 0.36915 0.36915 Eigenvalues --- 0.62812 0.62813 RFO step: Lambda= 0.00000000D+00 EMin= 3.05717333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86119 0.00001 0.00000 0.00003 0.00003 2.86122 R2 2.48781 0.00000 0.00000 0.00001 0.00001 2.48782 R3 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R4 2.90034 0.00000 0.00000 0.00000 0.00000 2.90033 R5 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05364 R6 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R7 2.86123 0.00000 0.00000 -0.00001 -0.00001 2.86121 R8 2.05367 -0.00001 0.00000 -0.00002 -0.00002 2.05364 R9 2.05363 0.00001 0.00000 0.00002 0.00002 2.05364 R10 2.48782 0.00000 0.00000 0.00000 0.00000 2.48782 R11 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 R12 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R13 2.02675 0.00000 0.00000 0.00000 0.00000 2.02676 R14 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R15 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A1 2.21841 0.00001 0.00000 0.00004 0.00004 2.21845 A2 1.99191 -0.00001 0.00000 -0.00004 -0.00004 1.99187 A3 2.07286 0.00000 0.00000 0.00000 0.00000 2.07287 A4 2.00337 0.00001 0.00000 0.00003 0.00003 2.00340 A5 1.89012 -0.00001 0.00000 -0.00004 -0.00004 1.89008 A6 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A7 1.90658 0.00000 0.00000 0.00001 0.00001 1.90659 A8 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90659 A9 1.86191 0.00000 0.00000 0.00001 0.00001 1.86192 A10 2.00341 0.00000 0.00000 -0.00002 -0.00002 2.00339 A11 1.90659 0.00000 0.00000 0.00001 0.00001 1.90660 A12 1.90656 0.00000 0.00000 0.00003 0.00003 1.90660 A13 1.89008 0.00000 0.00000 -0.00002 -0.00002 1.89005 A14 1.89010 0.00000 0.00000 -0.00002 -0.00002 1.89008 A15 1.86191 0.00000 0.00000 0.00002 0.00002 1.86193 A16 2.21842 0.00000 0.00000 0.00001 0.00001 2.21843 A17 1.99189 0.00000 0.00000 -0.00002 -0.00002 1.99187 A18 2.07287 0.00000 0.00000 0.00001 0.00001 2.07288 A19 2.11425 0.00000 0.00000 -0.00002 -0.00002 2.11423 A20 2.14512 0.00000 0.00000 0.00002 0.00002 2.14514 A21 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A22 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A23 2.14516 0.00000 0.00000 -0.00001 -0.00001 2.14515 A24 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 D1 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00011 D2 -2.13542 0.00000 0.00000 0.00009 0.00009 -2.13533 D3 2.13502 0.00000 0.00000 0.00010 0.00010 2.13512 D4 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14148 D5 1.00628 0.00000 0.00000 -0.00003 -0.00003 1.00625 D6 -1.00646 0.00000 0.00000 -0.00002 -0.00002 -1.00648 D7 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D8 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D9 -0.00011 0.00000 0.00000 0.00016 0.00016 0.00005 D10 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D11 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D12 1.01539 0.00000 0.00000 -0.00003 -0.00003 1.01536 D13 -1.01522 0.00000 0.00000 -0.00008 -0.00008 -1.01529 D14 -1.01522 0.00000 0.00000 -0.00008 -0.00008 -1.01530 D15 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D16 1.11108 0.00000 0.00000 -0.00010 -0.00010 1.11098 D17 1.01541 0.00000 0.00000 -0.00007 -0.00007 1.01534 D18 -1.11087 0.00000 0.00000 -0.00003 -0.00003 -1.11091 D19 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14156 D20 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00009 D21 3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14145 D22 2.13503 0.00000 0.00000 0.00010 0.00010 2.13513 D23 -1.00643 0.00000 0.00000 -0.00008 -0.00008 -1.00652 D24 -2.13542 0.00000 0.00000 0.00010 0.00010 -2.13532 D25 1.00630 0.00000 0.00000 -0.00008 -0.00008 1.00622 D26 -3.14146 0.00000 0.00000 -0.00018 -0.00018 3.14154 D27 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14155 0.00000 0.00000 0.00010 0.00010 -3.14154 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-3.314750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3165 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5141 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3165 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0768 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0725 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.1057 -DE/DX = 0.0 ! ! A2 A(2,1,14) 114.128 -DE/DX = 0.0 ! ! A3 A(6,1,14) 118.7663 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.7847 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.2958 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.293 -DE/DX = 0.0 ! ! A7 A(3,2,12) 109.2387 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.2408 -DE/DX = 0.0 ! ! A9 A(12,2,13) 106.6798 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.7871 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.2395 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.2381 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.2934 -DE/DX = 0.0 ! ! A14 A(4,3,11) 108.2949 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.6796 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.1063 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.1268 -DE/DX = 0.0 ! ! A18 A(5,4,9) 118.7668 -DE/DX = 0.0 ! ! A19 A(4,5,7) 121.1378 -DE/DX = 0.0 ! ! A20 A(4,5,8) 122.9064 -DE/DX = 0.0 ! ! A21 A(7,5,8) 115.9558 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.1361 -DE/DX = 0.0 ! ! A23 A(1,6,16) 122.9083 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9556 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -122.3506 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 122.3279 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 179.9944 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) 57.6554 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) -57.6661 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.9999 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 0.0074 -DE/DX = 0.0 ! ! D9 D(14,1,6,15) -0.0061 -DE/DX = 0.0 ! ! D10 D(14,1,6,16) 180.0011 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -179.9955 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.1774 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -58.1676 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) -58.1677 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) -179.9947 -DE/DX = 0.0 ! ! D16 D(12,2,3,11) 63.6602 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 58.1787 -DE/DX = 0.0 ! ! D18 D(13,2,3,10) -63.6483 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -179.9934 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0114 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 179.9959 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 122.3284 -DE/DX = 0.0 ! ! D23 D(10,3,4,9) -57.6643 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -122.3505 -DE/DX = 0.0 ! ! D25 D(11,3,4,9) 57.6568 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 180.0074 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) 0.0049 -DE/DX = 0.0 ! ! D28 D(9,4,5,7) -0.0001 -DE/DX = 0.0 ! ! D29 D(9,4,5,8) -180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865291 0.613404 0.000075 2 6 0 -0.352748 0.681553 0.000025 3 6 0 0.352717 -0.681497 0.000026 4 6 0 1.865281 -0.613412 0.000084 5 6 0 2.611503 0.471170 -0.000076 6 6 0 -2.611452 -0.471216 -0.000095 7 1 0 3.683027 0.407674 -0.000134 8 1 0 2.199955 1.461578 -0.000196 9 1 0 2.349169 -1.575343 0.000155 10 1 0 0.036801 -1.248229 -0.871781 11 1 0 0.036715 -1.248236 0.871770 12 1 0 -0.036755 1.248306 0.871778 13 1 0 -0.036862 1.248291 -0.871777 14 1 0 -2.349242 1.575307 0.000170 15 1 0 -3.682985 -0.407746 -0.000041 16 1 0 -2.199883 -1.461615 -0.000179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514077 0.000000 3 C 2.568332 1.534792 0.000000 4 C 3.927117 2.568382 1.514096 0.000000 5 C 4.479053 2.971707 2.535893 1.316497 0.000000 6 C 1.316494 2.535867 2.971618 4.478991 5.307292 7 H 5.552131 4.045057 3.503892 2.084902 1.073404 8 H 4.152785 2.669219 2.829321 2.101806 1.072511 9 H 4.748925 3.520502 2.187414 1.076782 2.063258 10 H 2.800672 2.153103 1.086755 2.122847 3.216410 11 H 2.800568 2.153069 1.086733 2.122850 3.216521 12 H 2.122854 1.086745 2.153086 2.800640 2.894364 13 H 2.122819 1.086745 2.153113 2.800755 2.894411 14 H 1.076785 2.187415 3.520475 4.748968 5.082136 15 H 2.084888 3.503862 4.044976 5.552077 6.355554 16 H 2.101822 2.829324 2.669148 4.152711 5.185084 6 7 8 9 10 6 C 0.000000 7 H 6.355542 0.000000 8 H 5.185107 1.819400 0.000000 9 H 5.082013 2.389882 3.040584 0.000000 10 H 2.894275 4.098383 3.575185 2.492854 0.000000 11 H 2.894252 4.098518 3.575335 2.492821 1.743551 12 H 3.216517 3.911991 2.410123 3.798072 3.045997 13 H 3.216372 3.912029 2.410082 3.798199 2.497607 14 H 2.063252 6.144236 4.550618 5.657001 3.798138 15 H 1.073411 7.411008 6.172792 6.144116 3.911924 16 H 1.072511 6.172752 5.282389 4.550473 2.409975 11 12 13 14 15 11 H 0.000000 12 H 2.497623 0.000000 13 H 3.045984 1.743555 0.000000 14 H 3.798009 2.492835 2.492856 0.000000 15 H 3.911860 4.098484 4.098365 2.389847 0.000000 16 H 2.410020 3.575347 3.575183 3.040593 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865291 0.613404 -0.000075 2 6 0 0.352748 0.681553 -0.000025 3 6 0 -0.352717 -0.681497 -0.000026 4 6 0 -1.865281 -0.613412 -0.000084 5 6 0 -2.611503 0.471170 0.000076 6 6 0 2.611452 -0.471216 0.000095 7 1 0 -3.683027 0.407674 0.000134 8 1 0 -2.199955 1.461578 0.000196 9 1 0 -2.349169 -1.575343 -0.000155 10 1 0 -0.036801 -1.248229 0.871781 11 1 0 -0.036715 -1.248236 -0.871770 12 1 0 0.036755 1.248306 -0.871778 13 1 0 0.036862 1.248291 0.871777 14 1 0 2.349242 1.575307 -0.000170 15 1 0 3.682985 -0.407746 0.000041 16 1 0 2.199883 -1.461615 0.000179 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615019 1.6763978 1.4871900 1\1\GINC-CX1-15-38-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\05-Mar-2013\0\\# opt hf/3-21g geom=connectivity\\Reactant Anti\\0,1\C,-1.865291,0.6134 04,0.000075\C,-0.352748,0.681553,0.000025\C,0.352717,-0.681497,0.00002 6\C,1.865281,-0.613412,0.000084\C,2.611503,0.47117,-0.000076\C,-2.6114 52,-0.471216,-0.000095\H,3.683027,0.407674,-0.000134\H,2.199955,1.4615 78,-0.000196\H,2.349169,-1.575343,0.000155\H,0.036801,-1.248229,-0.871 781\H,0.036715,-1.248236,0.87177\H,-0.036755,1.248306,0.871778\H,-0.03 6862,1.248291,-0.871777\H,-2.349242,1.575307,0.00017\H,-3.682985,-0.40 7746,-0.000041\H,-2.199883,-1.461615,-0.000179\\Version=EM64L-G09RevC. 01\State=1-A\HF=-231.6890707\RMSD=4.973e-09\RMSF=4.807e-06\Dipole=-0.0 000133,0.0000038,-0.000027\Quadrupole=0.4276551,2.1922649,-2.61992,-0. 2893203,-0.0003469,-0.0000481\PG=C01 [X(C6H10)]\\@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 13:39:09 2013.