Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67591/Gau-19441.inp -scrdir=/home/scan-user-1/run/67591/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19442. 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 4-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3062032.cx1b/rwf ------------------------------------------------- # opt b3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.40202 -0.09592 0.34346 H 1.35567 -0.0923 1.44418 H 2.46677 -0.13422 0.08685 C 0.66595 -1.30427 -0.1804 H 1.23145 -2.16011 -0.54374 C -0.67093 -1.30175 -0.18029 C -1.40232 -0.09059 0.34359 H -2.46726 -0.12488 0.08718 H -1.23971 -2.15545 -0.54355 H -1.35573 -0.08694 1.4443 C -0.77539 1.22144 -0.19114 C 0.77999 1.21862 -0.19089 H -1.13207 1.3731 -1.2162 H -1.15821 2.06533 0.39498 H 1.16569 2.06084 0.39575 H 1.13752 1.36948 -1.21576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1017 estimate D2E/DX2 ! ! R2 R(1,3) 1.0959 estimate D2E/DX2 ! ! R3 R(1,4) 1.5088 estimate D2E/DX2 ! ! R4 R(1,12) 1.5493 estimate D2E/DX2 ! ! R5 R(4,5) 1.0882 estimate D2E/DX2 ! ! R6 R(4,6) 1.3369 estimate D2E/DX2 ! ! R7 R(6,7) 1.5087 estimate D2E/DX2 ! ! R8 R(6,9) 1.0882 estimate D2E/DX2 ! ! R9 R(7,8) 1.0959 estimate D2E/DX2 ! ! R10 R(7,10) 1.1017 estimate D2E/DX2 ! ! R11 R(7,11) 1.5493 estimate D2E/DX2 ! ! R12 R(11,12) 1.5554 estimate D2E/DX2 ! ! R13 R(11,13) 1.0959 estimate D2E/DX2 ! ! R14 R(11,14) 1.0965 estimate D2E/DX2 ! ! R15 R(12,15) 1.0965 estimate D2E/DX2 ! ! R16 R(12,16) 1.0959 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.958 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.209 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.9596 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.3894 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.8137 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3399 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.4898 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.0995 estimate D2E/DX2 ! ! A9 A(5,4,6) 121.4096 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.0984 estimate D2E/DX2 ! ! A11 A(4,6,9) 121.4097 estimate D2E/DX2 ! ! A12 A(7,6,9) 119.4908 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.3899 estimate D2E/DX2 ! ! A14 A(6,7,10) 109.2122 estimate D2E/DX2 ! ! A15 A(6,7,11) 111.3344 estimate D2E/DX2 ! ! A16 A(8,7,10) 105.9591 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.8138 estimate D2E/DX2 ! ! A18 A(10,7,11) 108.9605 estimate D2E/DX2 ! ! A19 A(7,11,12) 113.7694 estimate D2E/DX2 ! ! A20 A(7,11,13) 107.9585 estimate D2E/DX2 ! ! A21 A(7,11,14) 109.0258 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.0184 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.5149 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.2514 estimate D2E/DX2 ! ! A25 A(1,12,11) 113.7705 estimate D2E/DX2 ! ! A26 A(1,12,15) 109.024 estimate D2E/DX2 ! ! A27 A(1,12,16) 107.9606 estimate D2E/DX2 ! ! A28 A(11,12,15) 110.5153 estimate D2E/DX2 ! ! A29 A(11,12,16) 109.017 estimate D2E/DX2 ! ! A30 A(15,12,16) 106.2511 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -103.7999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 75.8174 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 12.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -167.4938 estimate D2E/DX2 ! ! D5 D(12,1,4,5) 135.8355 estimate D2E/DX2 ! ! D6 D(12,1,4,6) -44.5473 estimate D2E/DX2 ! ! D7 D(2,1,12,11) -78.4787 estimate D2E/DX2 ! ! D8 D(2,1,12,15) 45.365 estimate D2E/DX2 ! ! D9 D(2,1,12,16) 160.3858 estimate D2E/DX2 ! ! D10 D(3,1,12,11) 165.8779 estimate D2E/DX2 ! ! D11 D(3,1,12,15) -70.2785 estimate D2E/DX2 ! ! D12 D(3,1,12,16) 44.7423 estimate D2E/DX2 ! ! D13 D(4,1,12,11) 42.0328 estimate D2E/DX2 ! ! D14 D(4,1,12,15) 165.8764 estimate D2E/DX2 ! ! D15 D(4,1,12,16) -79.1028 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0052 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -179.6105 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.6149 estimate D2E/DX2 ! ! D19 D(5,4,6,9) -0.0008 estimate D2E/DX2 ! ! D20 D(4,6,7,8) 167.4945 estimate D2E/DX2 ! ! D21 D(4,6,7,10) -75.813 estimate D2E/DX2 ! ! D22 D(4,6,7,11) 44.5514 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -12.8822 estimate D2E/DX2 ! ! D24 D(9,6,7,10) 103.8102 estimate D2E/DX2 ! ! D25 D(9,6,7,11) -135.8254 estimate D2E/DX2 ! ! D26 D(6,7,11,12) -42.0698 estimate D2E/DX2 ! ! D27 D(6,7,11,13) 79.0654 estimate D2E/DX2 ! ! D28 D(6,7,11,14) -165.9135 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -165.9118 estimate D2E/DX2 ! ! D30 D(8,7,11,13) -44.7766 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 70.2445 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 78.4428 estimate D2E/DX2 ! ! D33 D(10,7,11,13) -160.422 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -45.4009 estimate D2E/DX2 ! ! D35 D(7,11,12,1) 0.0255 estimate D2E/DX2 ! ! D36 D(7,11,12,15) -123.0063 estimate D2E/DX2 ! ! D37 D(7,11,12,16) 120.5694 estimate D2E/DX2 ! ! D38 D(13,11,12,1) -120.5161 estimate D2E/DX2 ! ! D39 D(13,11,12,15) 116.452 estimate D2E/DX2 ! ! D40 D(13,11,12,16) 0.0278 estimate D2E/DX2 ! ! D41 D(14,11,12,1) 123.0587 estimate D2E/DX2 ! ! D42 D(14,11,12,15) 0.0268 estimate D2E/DX2 ! ! D43 D(14,11,12,16) -116.3974 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402018 -0.095922 0.343461 2 1 0 1.355670 -0.092298 1.444181 3 1 0 2.466771 -0.134224 0.086852 4 6 0 0.665951 -1.304270 -0.180397 5 1 0 1.231452 -2.160114 -0.543742 6 6 0 -0.670930 -1.301752 -0.180285 7 6 0 -1.402323 -0.090586 0.343588 8 1 0 -2.467262 -0.124879 0.087184 9 1 0 -1.239714 -2.155453 -0.543547 10 1 0 -1.355734 -0.086943 1.444299 11 6 0 -0.775391 1.221439 -0.191142 12 6 0 0.779989 1.218617 -0.190890 13 1 0 -1.132066 1.373102 -1.216195 14 1 0 -1.158213 2.065333 0.394975 15 1 0 1.165688 2.060840 0.395745 16 1 0 1.137520 1.369483 -1.215761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101701 0.000000 3 H 1.095908 1.754607 0.000000 4 C 1.508750 2.140991 2.164112 0.000000 5 H 2.253244 2.871085 2.455177 1.088246 0.000000 6 C 2.454679 2.865096 3.358519 1.336883 2.118477 7 C 2.804346 2.969484 3.877848 2.454658 3.465122 8 H 3.877866 4.056761 4.934042 3.358510 4.268575 9 H 3.465141 3.865707 4.268583 2.118478 2.471170 10 H 2.969364 2.711409 4.056654 2.865089 3.865731 11 C 2.600452 2.990252 3.525155 2.908056 3.947993 12 C 1.549343 2.173330 2.180035 2.525485 3.426973 13 H 3.318454 3.926045 4.113586 3.387339 4.303722 14 H 3.350889 3.475027 4.251294 3.874642 4.944299 15 H 2.170301 2.402356 2.570319 3.450455 4.324744 16 H 2.156048 3.042973 2.392665 2.905738 3.594230 6 7 8 9 10 6 C 0.000000 7 C 1.508742 0.000000 8 H 2.164111 1.095908 0.000000 9 H 1.088246 2.253248 2.455184 0.000000 10 H 2.141026 1.101703 1.754621 2.871189 0.000000 11 C 2.525376 1.549319 2.180015 3.426833 2.173322 12 C 2.908185 2.600416 3.525187 3.948153 2.989924 13 H 2.905271 2.156002 2.392800 3.593709 3.043023 14 H 3.450454 2.170303 2.570092 4.324639 2.402579 15 H 3.874532 3.350528 4.250988 4.944224 3.474191 16 H 3.387949 3.318761 4.114029 4.304450 3.925992 11 12 13 14 15 11 C 0.000000 12 C 1.555383 0.000000 13 H 1.095880 2.175102 0.000000 14 H 1.096468 2.194719 1.753778 0.000000 15 H 2.194725 1.096469 2.889811 2.323905 0.000000 16 H 2.175084 1.095878 2.269589 2.889475 1.753773 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 -1.402020 0.095900 0.343461 2 1 0 -1.355672 0.092276 1.444181 3 1 0 -2.466773 0.134185 0.086852 4 6 0 -0.665972 1.304259 -0.180397 5 1 0 -1.231487 2.160094 -0.543742 6 6 0 0.670909 1.301763 -0.180285 7 6 0 1.402321 0.090608 0.343588 8 1 0 2.467260 0.124918 0.087184 9 1 0 1.239680 2.155473 -0.543547 10 1 0 1.355733 0.086965 1.444299 11 6 0 0.775410 -1.221427 -0.191142 12 6 0 -0.779970 -1.218629 -0.190890 13 1 0 1.132088 -1.373084 -1.216195 14 1 0 1.158246 -2.065314 0.394975 15 1 0 -1.165655 -2.060859 0.395745 16 1 0 -1.137498 -1.369501 -1.215761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200676 4.5517702 2.5887082 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0169400970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (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=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639154333 A.U. after 12 cycles Convg = 0.5197D-08 -V/T = 2.0103 ********************************************************************** 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) (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 -- -10.17951 -10.17950 -10.17752 -10.17734 -10.17297 Alpha occ. eigenvalues -- -10.17211 -0.82168 -0.73025 -0.73001 -0.61400 Alpha occ. eigenvalues -- -0.58691 -0.49539 -0.48652 -0.46511 -0.39638 Alpha occ. eigenvalues -- -0.39453 -0.39065 -0.37140 -0.37038 -0.31781 Alpha occ. eigenvalues -- -0.31249 -0.29693 -0.23357 Alpha virt. eigenvalues -- 0.02885 0.08810 0.11449 0.13070 0.14817 Alpha virt. eigenvalues -- 0.15030 0.16914 0.18707 0.19086 0.20891 Alpha virt. eigenvalues -- 0.21391 0.23457 0.24790 0.25110 0.31144 Alpha virt. eigenvalues -- 0.36796 0.41911 0.50310 0.51532 0.54793 Alpha virt. eigenvalues -- 0.56721 0.58883 0.61785 0.62635 0.63000 Alpha virt. eigenvalues -- 0.64487 0.65836 0.69567 0.71073 0.72106 Alpha virt. eigenvalues -- 0.77823 0.81935 0.85081 0.85544 0.86039 Alpha virt. eigenvalues -- 0.86276 0.87888 0.88669 0.92461 0.92633 Alpha virt. eigenvalues -- 0.93704 0.94531 0.97867 0.98887 1.11767 Alpha virt. eigenvalues -- 1.14054 1.17619 1.35423 1.37771 1.39372 Alpha virt. eigenvalues -- 1.50187 1.52921 1.60447 1.65837 1.72730 Alpha virt. eigenvalues -- 1.73171 1.83067 1.88130 1.88170 1.89432 Alpha virt. eigenvalues -- 1.92157 1.97080 1.99781 2.06335 2.11752 Alpha virt. eigenvalues -- 2.17676 2.19377 2.20734 2.30404 2.30980 Alpha virt. eigenvalues -- 2.37392 2.38152 2.43690 2.47489 2.51320 Alpha virt. eigenvalues -- 2.57233 2.63339 2.66447 2.73263 2.87963 Alpha virt. eigenvalues -- 2.98667 4.11205 4.20013 4.24384 4.40018 Alpha virt. eigenvalues -- 4.46054 4.64241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024880 0.368929 0.368613 0.387177 -0.052774 -0.045820 2 H 0.368929 0.605562 -0.040121 -0.036238 0.003684 -0.010835 3 H 0.368613 -0.040121 0.600413 -0.029883 -0.005579 0.004983 4 C 0.387177 -0.036238 -0.029883 4.870635 0.366926 0.697314 5 H -0.052774 0.003684 -0.005579 0.366926 0.607715 -0.042667 6 C -0.045820 -0.010835 0.004983 0.697314 -0.042667 4.870646 7 C -0.022111 0.003078 0.000312 -0.045830 0.006284 0.387170 8 H 0.000312 -0.000100 -0.000001 0.004984 -0.000147 -0.029886 9 H 0.006283 -0.000166 -0.000147 -0.042666 -0.008384 0.366928 10 H 0.003078 0.003513 -0.000100 -0.010835 -0.000167 -0.036230 11 C -0.041677 -0.004188 0.004535 -0.020144 -0.000083 -0.038456 12 C 0.374123 -0.039282 -0.030560 -0.038447 0.003743 -0.020153 13 H 0.002252 -0.000016 -0.000169 0.001672 -0.000010 -0.002354 14 H 0.002200 0.000783 -0.000139 0.000679 0.000012 0.004478 15 H -0.032348 -0.005891 0.000090 0.004476 -0.000150 0.000679 16 H -0.038091 0.005807 -0.007105 -0.002352 0.000203 0.001670 7 8 9 10 11 12 1 C -0.022111 0.000312 0.006283 0.003078 -0.041677 0.374123 2 H 0.003078 -0.000100 -0.000166 0.003513 -0.004188 -0.039282 3 H 0.000312 -0.000001 -0.000147 -0.000100 0.004535 -0.030560 4 C -0.045830 0.004984 -0.042666 -0.010835 -0.020144 -0.038447 5 H 0.006284 -0.000147 -0.008384 -0.000167 -0.000083 0.003743 6 C 0.387170 -0.029886 0.366928 -0.036230 -0.038456 -0.020153 7 C 5.024877 0.368614 -0.052775 0.368918 0.374150 -0.041672 8 H 0.368614 0.600416 -0.005580 -0.040119 -0.030558 0.004536 9 H -0.052775 -0.005580 0.607713 0.003684 0.003742 -0.000082 10 H 0.368918 -0.040119 0.003684 0.605572 -0.039284 -0.004194 11 C 0.374150 -0.030558 0.003742 -0.039284 5.008770 0.369034 12 C -0.041672 0.004536 -0.000082 -0.004194 0.369034 5.008798 13 H -0.038101 -0.007099 0.000204 0.005808 0.377402 -0.035066 14 H -0.032350 0.000085 -0.000150 -0.005885 0.365386 -0.034444 15 H 0.002195 -0.000139 0.000012 0.000785 -0.034444 0.365390 16 H 0.002256 -0.000169 -0.000009 -0.000016 -0.035062 0.377401 13 14 15 16 1 C 0.002252 0.002200 -0.032348 -0.038091 2 H -0.000016 0.000783 -0.005891 0.005807 3 H -0.000169 -0.000139 0.000090 -0.007105 4 C 0.001672 0.000679 0.004476 -0.002352 5 H -0.000010 0.000012 -0.000150 0.000203 6 C -0.002354 0.004478 0.000679 0.001670 7 C -0.038101 -0.032350 0.002195 0.002256 8 H -0.007099 0.000085 -0.000139 -0.000169 9 H 0.000204 -0.000150 0.000012 -0.000009 10 H 0.005808 -0.005885 0.000785 -0.000016 11 C 0.377402 0.365386 -0.034444 -0.035062 12 C -0.035066 -0.034444 0.365390 0.377401 13 H 0.601241 -0.038809 0.004752 -0.010857 14 H -0.038809 0.612414 -0.009746 0.004750 15 H 0.004752 -0.009746 0.612411 -0.038810 16 H -0.010857 0.004750 -0.038810 0.601233 Mulliken atomic charges: 1 1 C -0.305028 2 H 0.145482 3 H 0.134857 4 C -0.107467 5 H 0.121393 6 C -0.107467 7 C -0.305017 8 H 0.134853 9 H 0.121394 10 H 0.145473 11 C -0.259123 12 C -0.259126 13 H 0.139151 14 H 0.130736 15 H 0.130738 16 H 0.139153 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024689 4 C 0.013926 6 C 0.013926 7 C -0.024691 11 C 0.010764 12 C 0.010765 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 550.8358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.2308 Z= 0.0763 Tot= 0.2431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7687 YY= -38.0726 ZZ= -38.4780 XY= -0.0024 XZ= -0.0014 YZ= -0.7908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0044 YY= -0.2995 ZZ= -0.7049 XY= -0.0024 XZ= -0.0014 YZ= -0.7908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0104 YYY= 1.3410 ZZZ= 1.1885 XYY= -0.0039 XXY= 1.8128 XXZ= -1.1228 XZZ= -0.0041 YZZ= -1.8122 YYZ= -1.7006 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.2700 YYYY= -329.6588 ZZZZ= -85.9029 XXXY= 0.0009 XXXZ= -0.0089 YYYX= -0.0093 YYYZ= -8.7472 ZZZX= 0.0027 ZZZY= 1.8652 XXYY= -108.6575 XXZZ= -70.6319 YYZZ= -71.1518 XXYZ= -1.8195 YYXZ= -0.0087 ZZXY= -0.0011 N-N= 2.360169400970D+02 E-N=-1.014305229133D+03 KE= 2.322583077329D+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 0.000008946 0.000011914 0.000008730 2 1 -0.000001952 -0.000000168 -0.000001717 3 1 0.000005082 -0.000004921 -0.000002513 4 6 -0.000024189 -0.000009266 0.000002496 5 1 0.000015428 -0.000003045 -0.000001279 6 6 0.000024452 -0.000008580 0.000001722 7 6 -0.000009980 0.000011777 0.000009606 8 1 -0.000004885 -0.000004459 -0.000002276 9 1 -0.000015439 -0.000002822 -0.000001283 10 1 0.000002130 0.000000370 -0.000001653 11 6 -0.000002207 -0.000008123 0.000001282 12 6 0.000002612 -0.000007397 0.000002182 13 1 0.000003335 0.000001210 -0.000006663 14 1 0.000003123 0.000011096 -0.000001214 15 1 -0.000003210 0.000009694 -0.000000617 16 1 -0.000003247 0.000002722 -0.000006802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024452 RMS 0.000008031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014858 RMS 0.000004590 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00701 0.01248 0.01287 0.01774 Eigenvalues --- 0.02788 0.02967 0.03673 0.04458 0.04760 Eigenvalues --- 0.05115 0.05824 0.05838 0.07732 0.08466 Eigenvalues --- 0.08480 0.09161 0.09187 0.09929 0.11710 Eigenvalues --- 0.12429 0.15999 0.16000 0.19271 0.20476 Eigenvalues --- 0.21855 0.26138 0.26392 0.27611 0.29664 Eigenvalues --- 0.31065 0.33495 0.33495 0.34076 0.34076 Eigenvalues --- 0.34139 0.34139 0.34142 0.34142 0.35016 Eigenvalues --- 0.35016 0.55264 RFO step: Lambda=-1.17264481D-08 EMin= 2.84272970D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005426 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 2.08191 0.00000 0.00000 -0.00001 -0.00001 2.08191 R2 2.07097 0.00001 0.00000 0.00002 0.00002 2.07098 R3 2.85112 0.00001 0.00000 0.00005 0.00005 2.85117 R4 2.92783 0.00001 0.00000 0.00002 0.00002 2.92786 R5 2.05649 0.00001 0.00000 0.00003 0.00003 2.05652 R6 2.52634 0.00000 0.00000 0.00000 0.00000 2.52635 R7 2.85111 0.00001 0.00000 0.00005 0.00005 2.85116 R8 2.05649 0.00001 0.00000 0.00003 0.00003 2.05652 R9 2.07097 0.00001 0.00000 0.00002 0.00002 2.07098 R10 2.08192 0.00000 0.00000 -0.00001 -0.00001 2.08191 R11 2.92779 0.00001 0.00000 0.00002 0.00002 2.92781 R12 2.93925 0.00000 0.00000 -0.00001 -0.00001 2.93924 R13 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 R14 2.07202 0.00001 0.00000 0.00002 0.00002 2.07205 R15 2.07203 0.00001 0.00000 0.00002 0.00002 2.07205 R16 2.07091 0.00000 0.00000 0.00001 0.00001 2.07092 A1 1.84932 0.00000 0.00000 0.00002 0.00002 1.84933 A2 1.90606 0.00000 0.00000 -0.00002 -0.00002 1.90603 A3 1.90170 0.00000 0.00000 0.00001 0.00001 1.90171 A4 1.94411 0.00000 0.00000 -0.00003 -0.00003 1.94408 A5 1.91661 0.00000 0.00000 0.00003 0.00003 1.91664 A6 1.94325 0.00000 0.00000 0.00000 0.00000 1.94325 A7 2.08549 -0.00001 0.00000 -0.00007 -0.00007 2.08542 A8 2.07868 0.00000 0.00000 0.00000 0.00000 2.07868 A9 2.11900 0.00001 0.00000 0.00007 0.00007 2.11907 A10 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A11 2.11900 0.00001 0.00000 0.00007 0.00007 2.11907 A12 2.08551 -0.00001 0.00000 -0.00007 -0.00007 2.08543 A13 1.94412 0.00000 0.00000 -0.00003 -0.00003 1.94409 A14 1.90611 0.00000 0.00000 -0.00001 -0.00001 1.90610 A15 1.94315 0.00000 0.00000 -0.00002 -0.00002 1.94314 A16 1.84934 0.00000 0.00000 0.00002 0.00002 1.84936 A17 1.91661 0.00000 0.00000 0.00003 0.00003 1.91664 A18 1.90172 0.00000 0.00000 0.00001 0.00001 1.90173 A19 1.98565 0.00000 0.00000 0.00001 0.00001 1.98566 A20 1.88423 0.00000 0.00000 0.00003 0.00003 1.88426 A21 1.90286 0.00000 0.00000 0.00007 0.00007 1.90293 A22 1.90273 0.00000 0.00000 -0.00005 -0.00005 1.90268 A23 1.92885 -0.00001 0.00000 -0.00004 -0.00004 1.92880 A24 1.85444 0.00000 0.00000 -0.00001 -0.00001 1.85443 A25 1.98567 0.00000 0.00000 0.00001 0.00001 1.98568 A26 1.90283 0.00000 0.00000 0.00006 0.00006 1.90289 A27 1.88427 0.00000 0.00000 0.00003 0.00003 1.88430 A28 1.92886 0.00000 0.00000 -0.00004 -0.00004 1.92881 A29 1.90271 0.00000 0.00000 -0.00005 -0.00005 1.90265 A30 1.85443 0.00000 0.00000 -0.00001 -0.00001 1.85442 D1 -1.81165 0.00000 0.00000 -0.00007 -0.00007 -1.81172 D2 1.32326 0.00000 0.00000 0.00001 0.00001 1.32327 D3 0.22495 0.00000 0.00000 -0.00009 -0.00009 0.22487 D4 -2.92332 0.00000 0.00000 0.00000 0.00000 -2.92332 D5 2.37078 0.00000 0.00000 -0.00007 -0.00007 2.37071 D6 -0.77750 0.00000 0.00000 0.00002 0.00002 -0.77748 D7 -1.36971 0.00000 0.00000 -0.00004 -0.00004 -1.36975 D8 0.79177 0.00000 0.00000 -0.00005 -0.00005 0.79172 D9 2.79926 0.00000 0.00000 -0.00001 -0.00001 2.79925 D10 2.89512 0.00000 0.00000 -0.00008 -0.00008 2.89503 D11 -1.22659 0.00000 0.00000 -0.00009 -0.00009 -1.22668 D12 0.78090 0.00000 0.00000 -0.00005 -0.00005 0.78085 D13 0.73361 0.00000 0.00000 -0.00006 -0.00006 0.73355 D14 2.89509 0.00000 0.00000 -0.00007 -0.00007 2.89502 D15 -1.38060 0.00000 0.00000 -0.00003 -0.00003 -1.38063 D16 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 D17 -3.13479 0.00000 0.00000 -0.00009 -0.00009 -3.13488 D18 3.13487 0.00000 0.00000 0.00010 0.00010 3.13497 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D20 2.92333 0.00000 0.00000 0.00000 0.00000 2.92333 D21 -1.32319 0.00000 0.00000 0.00000 0.00000 -1.32319 D22 0.77757 0.00000 0.00000 0.00000 0.00000 0.77756 D23 -0.22484 0.00000 0.00000 0.00010 0.00010 -0.22473 D24 1.81183 0.00000 0.00000 0.00010 0.00010 1.81193 D25 -2.37060 0.00000 0.00000 0.00010 0.00010 -2.37050 D26 -0.73426 0.00000 0.00000 -0.00005 -0.00005 -0.73431 D27 1.37995 0.00000 0.00000 -0.00009 -0.00009 1.37986 D28 -2.89574 0.00000 0.00000 -0.00005 -0.00005 -2.89579 D29 -2.89571 0.00000 0.00000 -0.00002 -0.00002 -2.89573 D30 -0.78150 0.00000 0.00000 -0.00006 -0.00006 -0.78156 D31 1.22600 0.00000 0.00000 -0.00002 -0.00002 1.22598 D32 1.36909 0.00000 0.00000 -0.00007 -0.00007 1.36902 D33 -2.79989 0.00000 0.00000 -0.00011 -0.00011 -2.80000 D34 -0.79240 0.00000 0.00000 -0.00007 -0.00007 -0.79246 D35 0.00045 0.00000 0.00000 0.00008 0.00008 0.00052 D36 -2.14687 0.00000 0.00000 0.00003 0.00003 -2.14684 D37 2.10433 0.00000 0.00000 0.00009 0.00009 2.10443 D38 -2.10340 0.00000 0.00000 0.00008 0.00008 -2.10333 D39 2.03247 0.00000 0.00000 0.00002 0.00002 2.03250 D40 0.00049 0.00000 0.00000 0.00009 0.00009 0.00058 D41 2.14778 0.00000 0.00000 0.00014 0.00014 2.14792 D42 0.00047 0.00000 0.00000 0.00009 0.00009 0.00056 D43 -2.03152 0.00001 0.00000 0.00015 0.00015 -2.03136 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.863171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1017 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5088 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5493 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0882 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3369 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0882 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1017 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5493 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5554 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0959 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0965 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0965 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.209 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.9596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.3894 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.8137 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3399 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.4898 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.0995 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.4096 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0984 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.4097 -DE/DX = 0.0 ! ! A12 A(7,6,9) 119.4908 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.3899 -DE/DX = 0.0 ! ! A14 A(6,7,10) 109.2122 -DE/DX = 0.0 ! ! A15 A(6,7,11) 111.3344 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.9591 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.8138 -DE/DX = 0.0 ! ! A18 A(10,7,11) 108.9605 -DE/DX = 0.0 ! ! A19 A(7,11,12) 113.7694 -DE/DX = 0.0 ! ! A20 A(7,11,13) 107.9585 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.0258 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.0184 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.5149 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.2514 -DE/DX = 0.0 ! ! A25 A(1,12,11) 113.7705 -DE/DX = 0.0 ! ! A26 A(1,12,15) 109.024 -DE/DX = 0.0 ! ! A27 A(1,12,16) 107.9606 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.5153 -DE/DX = 0.0 ! ! A29 A(11,12,16) 109.017 -DE/DX = 0.0 ! ! A30 A(15,12,16) 106.2511 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -103.7999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 75.8174 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 12.8889 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -167.4938 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 135.8355 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -44.5473 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -78.4787 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 45.365 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 160.3858 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 165.8779 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -70.2785 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 44.7423 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) 42.0328 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 165.8764 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) -79.1028 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0052 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.6105 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.6149 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.0008 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 167.4945 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -75.813 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) 44.5514 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -12.8822 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 103.8102 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) -135.8254 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -42.0698 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 79.0654 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -165.9135 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -165.9118 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -44.7766 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 70.2445 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 78.4428 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -160.422 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -45.4009 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0255 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -123.0063 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 120.5694 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -120.5161 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 116.452 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0278 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 123.0587 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0268 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -116.3974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402018 -0.095922 0.343461 2 1 0 1.355670 -0.092298 1.444181 3 1 0 2.466771 -0.134224 0.086852 4 6 0 0.665951 -1.304270 -0.180397 5 1 0 1.231452 -2.160114 -0.543742 6 6 0 -0.670930 -1.301752 -0.180285 7 6 0 -1.402323 -0.090586 0.343588 8 1 0 -2.467262 -0.124879 0.087184 9 1 0 -1.239714 -2.155453 -0.543547 10 1 0 -1.355734 -0.086943 1.444299 11 6 0 -0.775391 1.221439 -0.191142 12 6 0 0.779989 1.218617 -0.190890 13 1 0 -1.132066 1.373102 -1.216195 14 1 0 -1.158213 2.065333 0.394975 15 1 0 1.165688 2.060840 0.395745 16 1 0 1.137520 1.369483 -1.215761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101701 0.000000 3 H 1.095908 1.754607 0.000000 4 C 1.508750 2.140991 2.164112 0.000000 5 H 2.253244 2.871085 2.455177 1.088246 0.000000 6 C 2.454679 2.865096 3.358519 1.336883 2.118477 7 C 2.804346 2.969484 3.877848 2.454658 3.465122 8 H 3.877866 4.056761 4.934042 3.358510 4.268575 9 H 3.465141 3.865707 4.268583 2.118478 2.471170 10 H 2.969364 2.711409 4.056654 2.865089 3.865731 11 C 2.600452 2.990252 3.525155 2.908056 3.947993 12 C 1.549343 2.173330 2.180035 2.525485 3.426973 13 H 3.318454 3.926045 4.113586 3.387339 4.303722 14 H 3.350889 3.475027 4.251294 3.874642 4.944299 15 H 2.170301 2.402356 2.570319 3.450455 4.324744 16 H 2.156048 3.042973 2.392665 2.905738 3.594230 6 7 8 9 10 6 C 0.000000 7 C 1.508742 0.000000 8 H 2.164111 1.095908 0.000000 9 H 1.088246 2.253248 2.455184 0.000000 10 H 2.141026 1.101703 1.754621 2.871189 0.000000 11 C 2.525376 1.549319 2.180015 3.426833 2.173322 12 C 2.908185 2.600416 3.525187 3.948153 2.989924 13 H 2.905271 2.156002 2.392800 3.593709 3.043023 14 H 3.450454 2.170303 2.570092 4.324639 2.402579 15 H 3.874532 3.350528 4.250988 4.944224 3.474191 16 H 3.387949 3.318761 4.114029 4.304450 3.925992 11 12 13 14 15 11 C 0.000000 12 C 1.555383 0.000000 13 H 1.095880 2.175102 0.000000 14 H 1.096468 2.194719 1.753778 0.000000 15 H 2.194725 1.096469 2.889811 2.323905 0.000000 16 H 2.175084 1.095878 2.269589 2.889475 1.753773 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 -1.402020 0.095900 0.343461 2 1 0 -1.355672 0.092276 1.444181 3 1 0 -2.466773 0.134185 0.086852 4 6 0 -0.665972 1.304259 -0.180397 5 1 0 -1.231487 2.160094 -0.543742 6 6 0 0.670909 1.301763 -0.180285 7 6 0 1.402321 0.090608 0.343588 8 1 0 2.467260 0.124918 0.087184 9 1 0 1.239680 2.155473 -0.543547 10 1 0 1.355733 0.086965 1.444299 11 6 0 0.775410 -1.221427 -0.191142 12 6 0 -0.779970 -1.218629 -0.190890 13 1 0 1.132088 -1.373084 -1.216195 14 1 0 1.158246 -2.065314 0.394975 15 1 0 -1.165655 -2.060859 0.395745 16 1 0 -1.137498 -1.369501 -1.215761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200676 4.5517702 2.5887082 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\04-Dec-201 2\0\\# opt b3lyp/6-31g(d) scrf=check geom=connectivity\\Title Card Req uired\\0,1\C,1.402018,-0.095922,0.343461\H,1.35567,-0.092298,1.444181\ H,2.466771,-0.134224,0.086852\C,0.665951,-1.30427,-0.180397\H,1.231452 ,-2.160114,-0.543742\C,-0.67093,-1.301752,-0.180285\C,-1.402323,-0.090 586,0.343588\H,-2.467262,-0.124879,0.087184\H,-1.239714,-2.155453,-0.5 43547\H,-1.355734,-0.086943,1.444299\C,-0.775391,1.221439,-0.191142\C, 0.779989,1.218617,-0.19089\H,-1.132066,1.373102,-1.216195\H,-1.158213, 2.065333,0.394975\H,1.165688,2.06084,0.395745\H,1.13752,1.369483,-1.21 5761\\Version=EM64L-G09RevC.01\State=1-A\HF=-234.6391543\RMSD=5.197e-0 9\RMSF=8.031e-06\Dipole=0.000191,0.090819,0.0300378\Quadrupole=0.74674 45,-0.2226843,-0.5240602,-0.001785,0.0010301,0.5879682\PG=C01 [X(C6H10 )]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 53.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 4 16:20:21 2012.