Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73822/Gau-29500.inp -scrdir=/home/scan-user-1/run/73822/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29501. 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=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3962946.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 2 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.86361 0.10252 -0.499 C 0.36712 0.04425 -0.68277 C -0.36712 -0.04425 0.68277 C -1.86361 -0.10252 0.499 C -2.70613 0.82764 0.8955 C 2.70613 -0.82764 -0.8955 H -3.76298 0.74371 0.72767 H -2.374 1.71169 1.40836 H -2.23443 -0.97511 -0.01178 H -0.10167 0.81386 1.29098 H -0.022 -0.93454 1.19921 H 0.10167 -0.81386 -1.29098 H 0.022 0.93454 -1.19921 H 2.23443 0.97511 0.01178 H 3.76298 -0.74371 -0.72767 H 2.374 -1.71169 -1.40836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 1.3161 estimate D2E/DX2 ! ! R3 R(1,14) 1.0769 estimate D2E/DX2 ! ! R4 R(2,3) 1.5529 estimate D2E/DX2 ! ! R5 R(2,12) 1.0848 estimate D2E/DX2 ! ! R6 R(2,13) 1.0856 estimate D2E/DX2 ! ! R7 R(3,4) 1.5089 estimate D2E/DX2 ! ! R8 R(3,10) 1.0848 estimate D2E/DX2 ! ! R9 R(3,11) 1.0856 estimate D2E/DX2 ! ! R10 R(4,5) 1.3161 estimate D2E/DX2 ! ! R11 R(4,9) 1.0769 estimate D2E/DX2 ! ! R12 R(5,7) 1.0734 estimate D2E/DX2 ! ! R13 R(5,8) 1.0747 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.8135 estimate D2E/DX2 ! ! A2 A(2,1,14) 115.503 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.6757 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3481 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.9711 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.9734 estimate D2E/DX2 ! ! A7 A(3,2,12) 109.4049 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.3455 estimate D2E/DX2 ! ! A9 A(12,2,13) 107.711 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.3481 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4049 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.3455 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9711 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.9734 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.711 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.8135 estimate D2E/DX2 ! ! A17 A(3,4,9) 115.503 estimate D2E/DX2 ! ! A18 A(5,4,9) 119.6757 estimate D2E/DX2 ! ! A19 A(4,5,7) 121.8649 estimate D2E/DX2 ! ! A20 A(4,5,8) 121.8239 estimate D2E/DX2 ! ! A21 A(7,5,8) 116.3109 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.8649 estimate D2E/DX2 ! ! A23 A(1,6,16) 121.8239 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3109 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 114.6943 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -6.7437 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -125.1989 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -64.2797 estimate D2E/DX2 ! ! D5 D(14,1,2,12) 174.2823 estimate D2E/DX2 ! ! D6 D(14,1,2,13) 55.8272 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -179.1201 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 1.0973 estimate D2E/DX2 ! ! D9 D(14,1,6,15) -0.186 estimate D2E/DX2 ! ! D10 D(14,1,6,16) -179.9685 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 58.2327 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -58.9362 estimate D2E/DX2 ! ! D14 D(12,2,3,4) -58.2327 estimate D2E/DX2 ! ! D15 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(12,2,3,11) 62.8311 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 58.9362 estimate D2E/DX2 ! ! D18 D(13,2,3,10) -62.8311 estimate D2E/DX2 ! ! D19 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -114.6943 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 64.2797 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 6.7437 estimate D2E/DX2 ! ! D23 D(10,3,4,9) -174.2823 estimate D2E/DX2 ! ! D24 D(11,3,4,5) 125.1989 estimate D2E/DX2 ! ! D25 D(11,3,4,9) -55.8272 estimate D2E/DX2 ! ! D26 D(3,4,5,7) 179.1201 estimate D2E/DX2 ! ! D27 D(3,4,5,8) -1.0973 estimate D2E/DX2 ! ! D28 D(9,4,5,7) 0.186 estimate D2E/DX2 ! ! D29 D(9,4,5,8) 179.9685 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 1.863611 0.102519 -0.498996 2 6 0 0.367123 0.044247 -0.682771 3 6 0 -0.367123 -0.044247 0.682771 4 6 0 -1.863611 -0.102519 0.498996 5 6 0 -2.706132 0.827638 0.895500 6 6 0 2.706132 -0.827638 -0.895500 7 1 0 -3.762976 0.743710 0.727668 8 1 0 -2.374000 1.711693 1.408357 9 1 0 -2.234426 -0.975105 -0.011782 10 1 0 -0.101667 0.813855 1.290984 11 1 0 -0.022003 -0.934538 1.199213 12 1 0 0.101667 -0.813855 -1.290984 13 1 0 0.022003 0.934538 -1.199213 14 1 0 2.234426 0.975105 0.011782 15 1 0 3.762976 -0.743710 -0.727668 16 1 0 2.374000 -1.711693 -1.408357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508856 0.000000 3 C 2.528693 1.552950 0.000000 4 C 3.863963 2.528693 1.508856 0.000000 5 C 4.832491 3.542533 2.505274 1.316149 0.000000 6 C 1.316149 2.505274 3.542533 4.832491 5.936347 7 H 5.794334 4.419989 3.486361 2.091885 1.073374 8 H 4.917803 3.829745 2.763577 2.092558 1.074657 9 H 4.265274 2.873563 2.199027 1.076942 2.072571 10 H 2.751789 2.169739 1.084771 2.138091 2.634357 11 H 2.741339 2.156688 1.085559 2.138710 3.225222 12 H 2.138091 1.084771 2.169739 2.751789 3.919049 13 H 2.138710 1.085559 2.156688 2.741339 3.441216 14 H 1.076942 2.199027 2.873563 4.265274 5.021137 15 H 2.091885 3.486361 4.419989 5.794334 6.852238 16 H 2.092558 2.763577 3.829745 4.917803 6.128923 6 7 8 9 10 6 C 0.000000 7 H 6.852238 0.000000 8 H 6.128923 1.824714 0.000000 9 H 5.021137 2.416108 3.042229 0.000000 10 H 3.919049 3.705054 2.446096 3.073473 0.000000 11 H 3.441216 4.127196 3.546572 2.522493 1.752611 12 H 2.634357 4.629949 4.449018 2.668275 3.058977 13 H 3.225222 4.251512 3.625496 3.185624 2.496185 14 H 2.072571 6.044408 4.871404 4.875911 2.668275 15 H 1.073374 7.808353 6.946516 6.044408 4.629949 16 H 1.074657 6.946516 6.495918 4.871404 4.449018 11 12 13 14 15 11 H 0.000000 12 H 2.496185 0.000000 13 H 3.041024 1.752611 0.000000 14 H 3.185624 3.073473 2.522493 0.000000 15 H 4.251512 3.705054 4.127196 2.416108 0.000000 16 H 3.625496 2.446096 3.546572 3.042229 1.824714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863611 0.102519 -0.498996 2 6 0 0.367123 0.044247 -0.682771 3 6 0 -0.367123 -0.044247 0.682771 4 6 0 -1.863611 -0.102519 0.498996 5 6 0 -2.706132 0.827638 0.895500 6 6 0 2.706132 -0.827638 -0.895500 7 1 0 -3.762976 0.743710 0.727668 8 1 0 -2.374000 1.711693 1.408357 9 1 0 -2.234426 -0.975105 -0.011782 10 1 0 -0.101667 0.813855 1.290984 11 1 0 -0.022003 -0.934538 1.199213 12 1 0 0.101667 -0.813855 -1.290984 13 1 0 0.022003 0.934538 -1.199213 14 1 0 2.234426 0.975105 0.011782 15 1 0 3.762976 -0.743710 -0.727668 16 1 0 2.374000 -1.711693 -1.408357 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9077551 1.3637510 1.3465229 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0917919803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.692535280 A.U. after 11 cycles Convg = 0.4050D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75260 -0.65913 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46367 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28204 0.28622 0.30478 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39231 0.43782 0.51322 0.53019 Alpha virt. eigenvalues -- 0.60385 0.60433 0.85537 0.90359 0.92872 Alpha virt. eigenvalues -- 0.94068 0.98693 0.99998 1.01558 1.01847 Alpha virt. eigenvalues -- 1.09463 1.10507 1.11893 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21500 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39599 1.42244 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62116 1.66279 1.72137 Alpha virt. eigenvalues -- 1.76261 1.81091 1.98567 2.16357 2.22779 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268822 0.273814 -0.082154 0.004458 -0.000055 0.544584 2 C 0.273814 5.462887 0.234640 -0.082154 0.000763 -0.080077 3 C -0.082154 0.234640 5.462887 0.273814 -0.080077 0.000763 4 C 0.004458 -0.082154 0.273814 5.268822 0.544584 -0.000055 5 C -0.000055 0.000763 -0.080077 0.544584 5.195543 0.000000 6 C 0.544584 -0.080077 0.000763 -0.000055 0.000000 5.195543 7 H 0.000001 -0.000070 0.002628 -0.051145 0.396013 0.000000 8 H -0.000001 0.000056 -0.001948 -0.054803 0.399799 0.000000 9 H -0.000032 -0.000140 -0.040157 0.398239 -0.040985 0.000002 10 H -0.000104 -0.043494 0.391648 -0.049631 0.001784 0.000182 11 H 0.000961 -0.049111 0.382651 -0.045518 0.000948 0.000916 12 H -0.049631 0.391648 -0.043494 -0.000104 0.000182 0.001784 13 H -0.045518 0.382651 -0.049111 0.000961 0.000916 0.000948 14 H 0.398239 -0.040157 -0.000140 -0.000032 0.000002 -0.040985 15 H -0.051145 0.002628 -0.000070 0.000001 0.000000 0.396013 16 H -0.054803 -0.001948 0.000056 -0.000001 0.000000 0.399799 7 8 9 10 11 12 1 C 0.000001 -0.000001 -0.000032 -0.000104 0.000961 -0.049631 2 C -0.000070 0.000056 -0.000140 -0.043494 -0.049111 0.391648 3 C 0.002628 -0.001948 -0.040157 0.391648 0.382651 -0.043494 4 C -0.051145 -0.054803 0.398239 -0.049631 -0.045518 -0.000104 5 C 0.396013 0.399799 -0.040985 0.001784 0.000948 0.000182 6 C 0.000000 0.000000 0.000002 0.000182 0.000916 0.001784 7 H 0.466150 -0.021666 -0.002116 0.000055 -0.000059 0.000000 8 H -0.021666 0.469527 0.002310 0.002262 0.000058 0.000003 9 H -0.002116 0.002310 0.459322 0.002211 -0.000552 0.001404 10 H 0.000055 0.002262 0.002211 0.499282 -0.022581 0.002813 11 H -0.000059 0.000058 -0.000552 -0.022581 0.500977 -0.001045 12 H 0.000000 0.000003 0.001404 0.002813 -0.001045 0.499282 13 H -0.000010 0.000061 0.000209 -0.001045 0.003366 -0.022581 14 H 0.000000 0.000000 0.000000 0.001404 0.000209 0.002211 15 H 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000055 16 H 0.000000 0.000000 0.000000 0.000003 0.000061 0.002262 13 14 15 16 1 C -0.045518 0.398239 -0.051145 -0.054803 2 C 0.382651 -0.040157 0.002628 -0.001948 3 C -0.049111 -0.000140 -0.000070 0.000056 4 C 0.000961 -0.000032 0.000001 -0.000001 5 C 0.000916 0.000002 0.000000 0.000000 6 C 0.000948 -0.040985 0.396013 0.399799 7 H -0.000010 0.000000 0.000000 0.000000 8 H 0.000061 0.000000 0.000000 0.000000 9 H 0.000209 0.000000 0.000000 0.000000 10 H -0.001045 0.001404 0.000000 0.000003 11 H 0.003366 0.000209 -0.000010 0.000061 12 H -0.022581 0.002211 0.000055 0.002262 13 H 0.500977 -0.000552 -0.000059 0.000058 14 H -0.000552 0.459322 -0.002116 0.002310 15 H -0.000059 -0.002116 0.466150 -0.021666 16 H 0.000058 0.002310 -0.021666 0.469527 Mulliken atomic charges: 1 1 C -0.207435 2 C -0.451935 3 C -0.451935 4 C -0.207435 5 C -0.419418 6 C -0.419418 7 H 0.210220 8 H 0.204342 9 H 0.220285 10 H 0.215211 11 H 0.228730 12 H 0.215211 13 H 0.228730 14 H 0.220285 15 H 0.210220 16 H 0.204342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012850 2 C -0.007994 3 C -0.007994 4 C 0.012850 5 C -0.004856 6 C -0.004856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2559 YY= -37.4850 ZZ= -41.4451 XY= 0.1082 XZ= 1.0720 YZ= 2.4173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8061 YY= 1.5770 ZZ= -2.3831 XY= 0.1082 XZ= 1.0720 YZ= 2.4173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.8588 YYYY= -129.0944 ZZZZ= -198.4803 XXXY= 74.5759 XXXZ= 143.8088 YYYX= 84.7753 YYYZ= -26.5082 ZZZX= 157.3367 ZZZY= -30.2995 XXYY= -175.7971 XXZZ= -209.3751 YYZZ= -47.2619 XXYZ= 3.6794 YYXZ= 41.4441 ZZXY= 23.1941 N-N= 2.130917919803D+02 E-N=-9.643584560120D+02 KE= 2.312827727299D+02 Symmetry AG KE= 1.171598817655D+02 Symmetry AU KE= 1.141228909643D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000018087 0.000010747 -0.000000458 2 6 -0.000018369 -0.000017662 0.000010412 3 6 0.000018369 0.000017662 -0.000010412 4 6 -0.000018087 -0.000010747 0.000000458 5 6 0.000003288 -0.000014590 0.000025309 6 6 -0.000003288 0.000014590 -0.000025309 7 1 -0.000001240 0.000009784 -0.000009245 8 1 -0.000000904 0.000004277 -0.000012597 9 1 0.000001135 0.000005843 -0.000003572 10 1 -0.000002086 -0.000000831 -0.000009426 11 1 0.000005683 -0.000004278 -0.000012592 12 1 0.000002086 0.000000831 0.000009426 13 1 -0.000005683 0.000004278 0.000012592 14 1 -0.000001135 -0.000005843 0.000003572 15 1 0.000001240 -0.000009784 0.000009245 16 1 0.000000904 -0.000004277 0.000012597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025309 RMS 0.000010756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031524 RMS 0.000007390 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27402 0.31466 0.31466 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36366 Eigenvalues --- 0.36366 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-5.35109679D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020317 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85132 0.00002 0.00000 0.00005 0.00005 2.85137 R2 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R3 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03512 R4 2.93465 -0.00003 0.00000 -0.00012 -0.00012 2.93453 R5 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85132 0.00002 0.00000 0.00005 0.00005 2.85137 R8 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R11 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03512 R12 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R13 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R14 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 A1 2.17841 -0.00001 0.00000 -0.00004 -0.00004 2.17837 A2 2.01591 0.00000 0.00000 0.00002 0.00002 2.01593 A3 2.08873 0.00000 0.00000 0.00001 0.00001 2.08875 A4 1.94339 0.00001 0.00000 0.00001 0.00001 1.94340 A5 1.91936 0.00000 0.00000 0.00001 0.00001 1.91936 A6 1.91940 0.00000 0.00000 0.00004 0.00004 1.91944 A7 1.90948 0.00000 0.00000 -0.00003 -0.00003 1.90944 A8 1.89099 -0.00001 0.00000 -0.00010 -0.00010 1.89088 A9 1.87991 0.00001 0.00000 0.00008 0.00008 1.87999 A10 1.94339 0.00001 0.00000 0.00001 0.00001 1.94340 A11 1.90948 0.00000 0.00000 -0.00003 -0.00003 1.90944 A12 1.89099 -0.00001 0.00000 -0.00010 -0.00010 1.89088 A13 1.91936 0.00000 0.00000 0.00001 0.00001 1.91936 A14 1.91940 0.00000 0.00000 0.00004 0.00004 1.91944 A15 1.87991 0.00001 0.00000 0.00008 0.00008 1.87999 A16 2.17841 -0.00001 0.00000 -0.00004 -0.00004 2.17837 A17 2.01591 0.00000 0.00000 0.00002 0.00002 2.01593 A18 2.08873 0.00000 0.00000 0.00001 0.00001 2.08875 A19 2.12694 0.00001 0.00000 0.00003 0.00003 2.12698 A20 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A21 2.03001 0.00000 0.00000 -0.00003 -0.00003 2.02998 A22 2.12694 0.00001 0.00000 0.00003 0.00003 2.12698 A23 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A24 2.03001 0.00000 0.00000 -0.00003 -0.00003 2.02998 D1 2.00179 0.00000 0.00000 -0.00026 -0.00026 2.00153 D2 -0.11770 0.00000 0.00000 -0.00023 -0.00023 -0.11793 D3 -2.18513 -0.00001 0.00000 -0.00036 -0.00036 -2.18549 D4 -1.12189 0.00000 0.00000 0.00004 0.00004 -1.12185 D5 3.04180 0.00001 0.00000 0.00007 0.00007 3.04187 D6 0.97437 0.00000 0.00000 -0.00006 -0.00006 0.97431 D7 -3.12624 0.00001 0.00000 0.00049 0.00049 -3.12574 D8 0.01915 -0.00001 0.00000 -0.00019 -0.00019 0.01896 D9 -0.00325 0.00001 0.00000 0.00018 0.00018 -0.00306 D10 -3.14104 -0.00001 0.00000 -0.00051 -0.00051 -3.14155 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01635 0.00000 0.00000 0.00001 0.00001 1.01636 D13 -1.02863 0.00000 0.00000 -0.00001 -0.00001 -1.02864 D14 -1.01635 0.00000 0.00000 -0.00001 -0.00001 -1.01636 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.09661 0.00000 0.00000 -0.00002 -0.00002 1.09659 D17 1.02863 0.00000 0.00000 0.00001 0.00001 1.02864 D18 -1.09661 0.00000 0.00000 0.00002 0.00002 -1.09659 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.00179 0.00000 0.00000 0.00026 0.00026 -2.00153 D21 1.12189 0.00000 0.00000 -0.00004 -0.00004 1.12185 D22 0.11770 0.00000 0.00000 0.00023 0.00023 0.11793 D23 -3.04180 -0.00001 0.00000 -0.00007 -0.00007 -3.04187 D24 2.18513 0.00001 0.00000 0.00036 0.00036 2.18549 D25 -0.97437 0.00000 0.00000 0.00006 0.00006 -0.97431 D26 3.12624 -0.00001 0.00000 -0.00049 -0.00049 3.12574 D27 -0.01915 0.00001 0.00000 0.00019 0.00019 -0.01896 D28 0.00325 -0.00001 0.00000 -0.00018 -0.00018 0.00306 D29 3.14104 0.00001 0.00000 0.00051 0.00051 3.14155 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.675550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5529 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0848 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0856 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0769 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0747 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.8135 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.503 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6757 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.3481 -DE/DX = 0.0 ! ! A5 A(1,2,12) 109.9711 -DE/DX = 0.0 ! ! A6 A(1,2,13) 109.9734 -DE/DX = 0.0 ! ! A7 A(3,2,12) 109.4049 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.3455 -DE/DX = 0.0 ! ! A9 A(12,2,13) 107.711 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3481 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.4049 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.3455 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.9711 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9734 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.711 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.8135 -DE/DX = 0.0 ! ! A17 A(3,4,9) 115.503 -DE/DX = 0.0 ! ! A18 A(5,4,9) 119.6757 -DE/DX = 0.0 ! ! A19 A(4,5,7) 121.8649 -DE/DX = 0.0 ! ! A20 A(4,5,8) 121.8239 -DE/DX = 0.0 ! ! A21 A(7,5,8) 116.3109 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8649 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.8239 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3109 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 114.6943 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -6.7437 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -125.1989 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -64.2797 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) 174.2823 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) 55.8272 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -179.1201 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 1.0973 -DE/DX = 0.0 ! ! D9 D(14,1,6,15) -0.186 -DE/DX = 0.0 ! ! D10 D(14,1,6,16) -179.9685 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.2327 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -58.9362 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) -58.2327 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(12,2,3,11) 62.8311 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 58.9362 -DE/DX = 0.0 ! ! D18 D(13,2,3,10) -62.8311 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -114.6943 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 64.2797 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 6.7437 -DE/DX = 0.0 ! ! D23 D(10,3,4,9) -174.2823 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 125.1989 -DE/DX = 0.0 ! ! D25 D(11,3,4,9) -55.8272 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 179.1201 -DE/DX = 0.0 ! ! D27 D(3,4,5,8) -1.0973 -DE/DX = 0.0 ! ! D28 D(9,4,5,7) 0.186 -DE/DX = 0.0 ! ! D29 D(9,4,5,8) 179.9685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863611 0.102519 -0.498996 2 6 0 0.367123 0.044247 -0.682771 3 6 0 -0.367123 -0.044247 0.682771 4 6 0 -1.863611 -0.102519 0.498996 5 6 0 -2.706132 0.827638 0.895500 6 6 0 2.706132 -0.827638 -0.895500 7 1 0 -3.762976 0.743710 0.727668 8 1 0 -2.374000 1.711693 1.408357 9 1 0 -2.234426 -0.975105 -0.011782 10 1 0 -0.101667 0.813855 1.290984 11 1 0 -0.022003 -0.934538 1.199213 12 1 0 0.101667 -0.813855 -1.290984 13 1 0 0.022003 0.934538 -1.199213 14 1 0 2.234426 0.975105 0.011782 15 1 0 3.762976 -0.743710 -0.727668 16 1 0 2.374000 -1.711693 -1.408357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508856 0.000000 3 C 2.528693 1.552950 0.000000 4 C 3.863963 2.528693 1.508856 0.000000 5 C 4.832491 3.542533 2.505274 1.316149 0.000000 6 C 1.316149 2.505274 3.542533 4.832491 5.936347 7 H 5.794334 4.419989 3.486361 2.091885 1.073374 8 H 4.917803 3.829745 2.763577 2.092558 1.074657 9 H 4.265274 2.873563 2.199027 1.076942 2.072571 10 H 2.751789 2.169739 1.084771 2.138091 2.634357 11 H 2.741339 2.156688 1.085559 2.138710 3.225222 12 H 2.138091 1.084771 2.169739 2.751789 3.919049 13 H 2.138710 1.085559 2.156688 2.741339 3.441216 14 H 1.076942 2.199027 2.873563 4.265274 5.021137 15 H 2.091885 3.486361 4.419989 5.794334 6.852238 16 H 2.092558 2.763577 3.829745 4.917803 6.128923 6 7 8 9 10 6 C 0.000000 7 H 6.852238 0.000000 8 H 6.128923 1.824714 0.000000 9 H 5.021137 2.416108 3.042229 0.000000 10 H 3.919049 3.705054 2.446096 3.073473 0.000000 11 H 3.441216 4.127196 3.546572 2.522493 1.752611 12 H 2.634357 4.629949 4.449018 2.668275 3.058977 13 H 3.225222 4.251512 3.625496 3.185624 2.496185 14 H 2.072571 6.044408 4.871404 4.875911 2.668275 15 H 1.073374 7.808353 6.946516 6.044408 4.629949 16 H 1.074657 6.946516 6.495918 4.871404 4.449018 11 12 13 14 15 11 H 0.000000 12 H 2.496185 0.000000 13 H 3.041024 1.752611 0.000000 14 H 3.185624 3.073473 2.522493 0.000000 15 H 4.251512 3.705054 4.127196 2.416108 0.000000 16 H 3.625496 2.446096 3.546572 3.042229 1.824714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863611 0.102519 -0.498996 2 6 0 0.367123 0.044247 -0.682771 3 6 0 -0.367123 -0.044247 0.682771 4 6 0 -1.863611 -0.102519 0.498996 5 6 0 -2.706132 0.827638 0.895500 6 6 0 2.706132 -0.827638 -0.895500 7 1 0 -3.762976 0.743710 0.727668 8 1 0 -2.374000 1.711693 1.408357 9 1 0 -2.234426 -0.975105 -0.011782 10 1 0 -0.101667 0.813855 1.290984 11 1 0 -0.022003 -0.934538 1.199213 12 1 0 0.101667 -0.813855 -1.290984 13 1 0 0.022003 0.934538 -1.199213 14 1 0 2.234426 0.975105 0.011782 15 1 0 3.762976 -0.743710 -0.727668 16 1 0 2.374000 -1.711693 -1.408357 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9077551 1.3637510 1.3465229 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 2\\0,1\C,1.863611,0.102 519,-0.498996\C,0.367123,0.044247,-0.682771\C,-0.367123,-0.044247,0.68 2771\C,-1.863611,-0.102519,0.498996\C,-2.706132,0.827638,0.8955\C,2.70 6132,-0.827638,-0.8955\H,-3.762976,0.74371,0.727668\H,-2.374,1.711693, 1.408357\H,-2.234426,-0.975105,-0.011782\H,-0.101667,0.813855,1.290984 \H,-0.022003,-0.934538,1.199213\H,0.101667,-0.813855,-1.290984\H,0.022 003,0.934538,-1.199213\H,2.234426,0.975105,0.011782\H,3.762976,-0.7437 1,-0.727668\H,2.374,-1.711693,-1.408357\\Version=EM64L-G09RevC.01\Stat e=1-AG\HF=-231.6925353\RMSD=4.050e-09\RMSF=1.076e-05\Dipole=0.,0.,0.\Q uadrupole=0.5992885,1.172495,-1.7717834,0.0804231,0.7970307,1.7971855\ PG=CI [X(C6H10)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 15:48:07 2013.