Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535857/Gau-12159.inp" -scrdir="/scratch/webmo-13362/535857/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12160. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C6H12 2,3-dimethylbutene ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 12 B13 7 A12 8 D11 0 H 12 B14 7 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 0. D6 0. D7 120. D8 -120. D9 180. D10 180. D11 -60. D12 60. D13 180. D14 -60. D15 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.54 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(8,9) 1.09 estimate D2E/DX2 ! ! R13 R(8,10) 1.09 estimate D2E/DX2 ! ! R14 R(8,11) 1.09 estimate D2E/DX2 ! ! R15 R(12,13) 1.09 estimate D2E/DX2 ! ! R16 R(12,14) 1.09 estimate D2E/DX2 ! ! R17 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,12) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A20 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A21 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A22 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A25 A(7,12,13) 109.4712 estimate D2E/DX2 ! ! A26 A(7,12,14) 109.4712 estimate D2E/DX2 ! ! A27 A(7,12,15) 109.4712 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,7,12) 0.0 estimate D2E/DX2 ! ! D17 D(2,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(2,7,8,10) 120.0 estimate D2E/DX2 ! ! D19 D(2,7,8,11) -120.0 estimate D2E/DX2 ! ! D20 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D21 D(12,7,8,10) -60.0 estimate D2E/DX2 ! ! D22 D(12,7,8,11) 60.0 estimate D2E/DX2 ! ! D23 D(2,7,12,13) 0.0 estimate D2E/DX2 ! ! D24 D(2,7,12,14) 120.0 estimate D2E/DX2 ! ! D25 D(2,7,12,15) -120.0 estimate D2E/DX2 ! ! D26 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D27 D(8,7,12,14) -60.0 estimate D2E/DX2 ! ! D28 D(8,7,12,15) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 85 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 0.000000 2.194500 8 6 0 -2.467306 0.000000 1.424500 9 1 0 -2.268131 0.000000 0.352852 10 1 0 -3.038878 -0.889981 1.687824 11 1 0 -3.038878 0.889981 1.687824 12 6 0 -1.133627 0.000000 3.734500 13 1 0 -0.105965 0.000000 4.097833 14 1 0 -1.647458 0.889981 4.097833 15 1 0 -1.647458 -0.889981 4.097833 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 2.849000 2.470008 3.902768 4.099203 4.505377 9 H 2.295414 2.560027 4.099203 4.555385 4.591103 10 H 3.588258 3.169968 4.505377 4.591103 4.957134 11 H 3.588258 3.169968 4.505377 4.591103 5.267015 12 C 3.902768 2.470008 2.849000 2.295414 3.588258 13 H 4.099203 2.560027 2.295414 1.432371 3.007375 14 H 4.505377 3.169968 3.588258 3.007375 4.471829 15 H 4.505377 3.169968 3.588258 3.007375 4.102315 16 H 1.090000 2.163046 3.566881 4.324332 3.898998 17 H 1.090000 2.163046 2.934438 3.898998 3.303401 18 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 4.505377 1.540000 0.000000 9 H 4.591103 2.163046 1.090000 0.000000 10 H 5.267015 2.163046 1.090000 1.779963 0.000000 11 H 4.957134 2.163046 1.090000 1.779963 1.779963 12 C 3.588258 1.540000 2.667358 3.566881 2.934438 13 H 3.007375 2.163046 3.566881 4.324332 3.898998 14 H 4.102315 2.163046 2.934438 3.898998 3.303401 15 H 4.471829 2.163046 2.934438 3.898998 2.782839 16 H 3.898998 2.560027 2.295414 1.432371 3.007375 17 H 2.782839 3.169968 3.588258 3.007375 4.471829 18 H 3.303401 3.169968 3.588258 3.007375 4.102315 11 12 13 14 15 11 H 0.000000 12 C 2.934438 0.000000 13 H 3.898998 1.090000 0.000000 14 H 2.782839 1.090000 1.779963 0.000000 15 H 3.303401 1.090000 1.779963 1.779963 0.000000 16 H 3.007375 4.099203 4.555385 4.591103 4.591103 17 H 4.102315 4.505377 4.591103 4.957134 5.267015 18 H 4.471829 4.505377 4.591103 5.267015 4.957134 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424500 1.333679 0.000000 2 6 0 -0.654500 0.000000 -0.000000 3 6 0 -1.424500 -1.333679 -0.000000 4 1 0 -0.716185 -2.162166 0.000000 5 1 0 -2.051157 -1.391420 0.889981 6 1 0 -2.051157 -1.391420 -0.889981 7 6 0 0.654500 -0.000000 -0.000000 8 6 0 1.424500 1.333679 0.000000 9 1 0 0.716185 2.162166 0.000000 10 1 0 2.051157 1.391420 0.889981 11 1 0 2.051157 1.391420 -0.889981 12 6 0 1.424500 -1.333679 -0.000000 13 1 0 0.716185 -2.162166 0.000000 14 1 0 2.051157 -1.391420 -0.889981 15 1 0 2.051157 -1.391420 0.889981 16 1 0 -0.716185 2.162166 0.000000 17 1 0 -2.051157 1.391420 -0.889981 18 1 0 -2.051157 1.391420 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0039702 3.3678979 1.9179109 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8316091179 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.78D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (B2U) (AG) (AG) (B3U) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B2U) (B1U) (B2G) (B2U) (B3G) (AU) (AG) (B3U) (B1G) (B1G) (B1U) Virtual (B2G) (AG) (B2U) (AG) (B3U) (B2U) (B1U) (B3G) (B3U) (AG) (B2G) (B1G) (B2U) (AU) (B3U) (B1G) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (B3U) (AG) (B3U) (B1G) (B2G) (AG) (AU) (B1U) (B2U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2G) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B2U) (AU) (B3U) (B1G) (B2U) (B1G) (AG) (B2G) (B3U) (B2U) (B1U) (B3G) (AG) (AG) (B3U) (B1G) (AU) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (AG) (B2G) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.830206742 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (B2U) (B1U) (B2G) (B3G) (B2U) (AU) (B3U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (AG) (B3U) (B2U) (B3U) (B1G) (B1G) (AG) (B1U) (B3G) (B2U) (B3U) (B3U) (AG) (B3U) (B1G) (AG) (B2G) (AU) (B1U) (B2U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2G) (B3G) (B2U) (AU) (B1G) (B3U) (AG) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AU) (B3U) (B1G) (B1G) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3G) (AG) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (AG) (B2G) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17383 -10.17278 -10.16985 -10.16984 -10.16983 Alpha occ. eigenvalues -- -10.16983 -0.81540 -0.72497 -0.70901 -0.66513 Alpha occ. eigenvalues -- -0.61952 -0.47656 -0.46651 -0.44368 -0.43423 Alpha occ. eigenvalues -- -0.40946 -0.38873 -0.38826 -0.38245 -0.35670 Alpha occ. eigenvalues -- -0.34477 -0.34126 -0.30109 -0.22250 Alpha virt. eigenvalues -- 0.05371 0.09268 0.12915 0.13259 0.14311 Alpha virt. eigenvalues -- 0.15694 0.16873 0.17314 0.18112 0.19380 Alpha virt. eigenvalues -- 0.21182 0.22393 0.23092 0.23350 0.27182 Alpha virt. eigenvalues -- 0.31473 0.38865 0.49731 0.50853 0.50938 Alpha virt. eigenvalues -- 0.51977 0.52255 0.53447 0.56459 0.64058 Alpha virt. eigenvalues -- 0.69222 0.69591 0.70000 0.70520 0.71932 Alpha virt. eigenvalues -- 0.73513 0.75111 0.76860 0.80917 0.83655 Alpha virt. eigenvalues -- 0.86492 0.87029 0.90669 0.92103 0.92105 Alpha virt. eigenvalues -- 0.92774 0.93509 0.95096 0.95120 0.98255 Alpha virt. eigenvalues -- 0.99989 1.00897 1.04616 1.13027 1.26296 Alpha virt. eigenvalues -- 1.31261 1.36884 1.41344 1.41594 1.49466 Alpha virt. eigenvalues -- 1.49903 1.53697 1.76868 1.77251 1.81971 Alpha virt. eigenvalues -- 1.85172 1.88393 1.92273 1.98342 2.00859 Alpha virt. eigenvalues -- 2.02340 2.07802 2.10379 2.14345 2.15747 Alpha virt. eigenvalues -- 2.23679 2.24536 2.24565 2.34230 2.37366 Alpha virt. eigenvalues -- 2.39923 2.44623 2.47229 2.50228 2.51985 Alpha virt. eigenvalues -- 2.54913 2.72166 2.96036 3.05695 4.09901 Alpha virt. eigenvalues -- 4.19056 4.27474 4.33739 4.34607 4.60063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218068 0.352773 -0.078760 0.004866 -0.000118 -0.000118 2 C 0.352773 4.675592 0.352773 -0.032208 -0.031445 -0.031445 3 C -0.078760 0.352773 5.218068 0.363455 0.362295 0.362295 4 H 0.004866 -0.032208 0.363455 0.573020 -0.026072 -0.026072 5 H -0.000118 -0.031445 0.362295 -0.026072 0.577585 -0.033488 6 H -0.000118 -0.031445 0.362295 -0.026072 -0.033488 0.577585 7 C -0.026627 0.767744 -0.026627 -0.007750 -0.002026 -0.002026 8 C -0.054891 -0.026627 0.009469 -0.000117 -0.000194 -0.000194 9 H -0.009093 -0.007750 -0.000117 0.000038 -0.000011 -0.000011 10 H 0.001673 -0.002026 -0.000194 -0.000011 0.000025 -0.000006 11 H 0.001673 -0.002026 -0.000194 -0.000011 -0.000006 0.000025 12 C 0.009469 -0.026627 -0.054891 -0.009093 0.001673 0.001673 13 H -0.000117 -0.007750 -0.009093 0.011652 -0.000192 -0.000192 14 H -0.000194 -0.002026 0.001673 -0.000192 -0.000071 0.000080 15 H -0.000194 -0.002026 0.001673 -0.000192 0.000080 -0.000071 16 H 0.363455 -0.032208 0.004866 -0.000216 -0.000045 -0.000045 17 H 0.362295 -0.031445 -0.000118 -0.000045 -0.000683 0.003501 18 H 0.362295 -0.031445 -0.000118 -0.000045 0.003501 -0.000683 7 8 9 10 11 12 1 C -0.026627 -0.054891 -0.009093 0.001673 0.001673 0.009469 2 C 0.767744 -0.026627 -0.007750 -0.002026 -0.002026 -0.026627 3 C -0.026627 0.009469 -0.000117 -0.000194 -0.000194 -0.054891 4 H -0.007750 -0.000117 0.000038 -0.000011 -0.000011 -0.009093 5 H -0.002026 -0.000194 -0.000011 0.000025 -0.000006 0.001673 6 H -0.002026 -0.000194 -0.000011 -0.000006 0.000025 0.001673 7 C 4.675592 0.352773 -0.032208 -0.031445 -0.031445 0.352773 8 C 0.352773 5.218068 0.363455 0.362295 0.362295 -0.078760 9 H -0.032208 0.363455 0.573020 -0.026072 -0.026072 0.004866 10 H -0.031445 0.362295 -0.026072 0.577585 -0.033488 -0.000118 11 H -0.031445 0.362295 -0.026072 -0.033488 0.577585 -0.000118 12 C 0.352773 -0.078760 0.004866 -0.000118 -0.000118 5.218068 13 H -0.032208 0.004866 -0.000216 -0.000045 -0.000045 0.363455 14 H -0.031445 -0.000118 -0.000045 -0.000683 0.003501 0.362295 15 H -0.031445 -0.000118 -0.000045 0.003501 -0.000683 0.362295 16 H -0.007750 -0.009093 0.011652 -0.000192 -0.000192 -0.000117 17 H -0.002026 0.001673 -0.000192 -0.000071 0.000080 -0.000194 18 H -0.002026 0.001673 -0.000192 0.000080 -0.000071 -0.000194 13 14 15 16 17 18 1 C -0.000117 -0.000194 -0.000194 0.363455 0.362295 0.362295 2 C -0.007750 -0.002026 -0.002026 -0.032208 -0.031445 -0.031445 3 C -0.009093 0.001673 0.001673 0.004866 -0.000118 -0.000118 4 H 0.011652 -0.000192 -0.000192 -0.000216 -0.000045 -0.000045 5 H -0.000192 -0.000071 0.000080 -0.000045 -0.000683 0.003501 6 H -0.000192 0.000080 -0.000071 -0.000045 0.003501 -0.000683 7 C -0.032208 -0.031445 -0.031445 -0.007750 -0.002026 -0.002026 8 C 0.004866 -0.000118 -0.000118 -0.009093 0.001673 0.001673 9 H -0.000216 -0.000045 -0.000045 0.011652 -0.000192 -0.000192 10 H -0.000045 -0.000683 0.003501 -0.000192 -0.000071 0.000080 11 H -0.000045 0.003501 -0.000683 -0.000192 0.000080 -0.000071 12 C 0.363455 0.362295 0.362295 -0.000117 -0.000194 -0.000194 13 H 0.573020 -0.026072 -0.026072 0.000038 -0.000011 -0.000011 14 H -0.026072 0.577585 -0.033488 -0.000011 0.000025 -0.000006 15 H -0.026072 -0.033488 0.577585 -0.000011 -0.000006 0.000025 16 H 0.000038 -0.000011 -0.000011 0.573020 -0.026072 -0.026072 17 H -0.000011 0.000025 -0.000006 -0.026072 0.577585 -0.033488 18 H -0.000011 -0.000006 0.000025 -0.026072 -0.033488 0.577585 Mulliken charges: 1 1 C -0.506458 2 C 0.118169 3 C -0.506458 4 H 0.148992 5 H 0.149191 6 H 0.149191 7 C 0.118169 8 C -0.506458 9 H 0.148992 10 H 0.149191 11 H 0.149191 12 C -0.506458 13 H 0.148992 14 H 0.149191 15 H 0.149191 16 H 0.148992 17 H 0.149191 18 H 0.149191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059084 2 C 0.118169 3 C -0.059084 7 C 0.118169 8 C -0.059084 12 C -0.059084 Electronic spatial extent (au): = 705.2632 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= -39.5897 YY= -39.2914 ZZ= -39.8989 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0037 YY= 0.3019 ZZ= -0.3056 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 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= -488.5714 YYYY= -422.0207 ZZZZ= -68.1366 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -159.6021 XXZZ= -84.0437 YYZZ= -81.6125 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.428316091179D+02 E-N=-1.030338134623D+03 KE= 2.336192938594D+02 Symmetry AG KE= 7.390153451610D+01 Symmetry B1G KE= 3.982195568916D+01 Symmetry B2G KE= 1.871947721502D+00 Symmetry B3G KE= 1.984291424572D+00 Symmetry AU KE= 2.042445428797D+00 Symmetry B1U KE= 4.105990935301D+00 Symmetry B2U KE= 3.852271515730D+01 Symmetry B3U KE= 7.136841298664D+01 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 0.012313795 -0.000000000 0.022407610 2 6 0.038495504 0.000000000 -0.022225390 3 6 -0.013248662 -0.000000000 -0.021867864 4 1 0.016057973 0.000000000 -0.008754058 5 1 0.006602284 -0.001920733 -0.000227136 6 1 0.006602284 0.001920733 -0.000227136 7 6 -0.038495504 -0.000000000 0.022225390 8 6 0.013248662 0.000000000 0.021867864 9 1 -0.016057973 -0.000000000 0.008754058 10 1 -0.006602284 -0.001920733 0.000227136 11 1 -0.006602284 0.001920733 0.000227136 12 6 -0.012313795 -0.000000000 -0.022407610 13 1 -0.015610223 0.000000000 0.009529584 14 1 -0.003497847 0.001920733 0.005604178 15 1 -0.003497847 -0.001920733 0.005604178 16 1 0.015610223 0.000000000 -0.009529584 17 1 0.003497847 0.001920733 -0.005604178 18 1 0.003497847 -0.001920733 -0.005604178 ------------------------------------------------------------------- Cartesian Forces: Max 0.038495504 RMS 0.012385237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103263825 RMS 0.021531374 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01001 Eigenvalues --- 0.01001 0.03293 0.07243 0.07243 0.07243 Eigenvalues --- 0.07243 0.07243 0.07243 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.64754 RFO step: Lambda=-8.85446205D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.15721562 RMS(Int)= 0.00437843 Iteration 2 RMS(Cart)= 0.00686174 RMS(Int)= 0.00015987 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00015985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015985 ClnCor: largest displacement from symmetrization is 7.92D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00167 0.00000 -0.00270 -0.00270 2.90748 R2 2.05980 -0.01154 0.00000 -0.01595 -0.01595 2.04385 R3 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R4 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R5 2.91018 -0.00167 0.00000 -0.00270 -0.00270 2.90748 R6 2.47365 0.10326 0.00000 0.08466 0.08466 2.55831 R7 2.05980 -0.01154 0.00000 -0.01595 -0.01595 2.04385 R8 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R9 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R10 2.91018 -0.00167 0.00000 -0.00270 -0.00270 2.90748 R11 2.91018 -0.00167 0.00000 -0.00270 -0.00270 2.90748 R12 2.05980 -0.01154 0.00000 -0.01595 -0.01595 2.04385 R13 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R14 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R15 2.05980 -0.01154 0.00000 -0.01595 -0.01595 2.04385 R16 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 R17 2.05980 0.00509 0.00000 0.00703 0.00703 2.06683 A1 1.91063 0.02070 0.00000 0.05285 0.05250 1.96314 A2 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A3 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A4 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A5 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A6 1.91063 -0.00611 0.00000 -0.02000 -0.02003 1.89060 A7 2.09440 -0.08318 0.00000 -0.14827 -0.14827 1.94613 A8 2.09440 0.04159 0.00000 0.07413 0.07413 2.16853 A9 2.09440 0.04159 0.00000 0.07413 0.07413 2.16853 A10 1.91063 0.02070 0.00000 0.05285 0.05250 1.96314 A11 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A12 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A13 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A14 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A15 1.91063 -0.00611 0.00000 -0.02000 -0.02003 1.89060 A16 2.09440 0.04159 0.00000 0.07413 0.07413 2.16853 A17 2.09440 0.04159 0.00000 0.07413 0.07413 2.16853 A18 2.09440 -0.08318 0.00000 -0.14827 -0.14827 1.94613 A19 1.91063 0.02070 0.00000 0.05285 0.05250 1.96314 A20 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A21 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A22 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A23 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A24 1.91063 -0.00611 0.00000 -0.02000 -0.02003 1.89060 A25 1.91063 0.02070 0.00000 0.05285 0.05250 1.96314 A26 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A27 1.91063 0.00122 0.00000 0.00168 0.00148 1.91212 A28 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A29 1.91063 -0.00852 0.00000 -0.01811 -0.01844 1.89219 A30 1.91063 -0.00611 0.00000 -0.02000 -0.02003 1.89060 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00299 0.00000 0.01122 0.01134 -1.03586 D4 2.09440 0.00299 0.00000 0.01122 0.01134 2.10573 D5 1.04720 -0.00299 0.00000 -0.01122 -0.01134 1.03586 D6 -2.09440 -0.00299 0.00000 -0.01122 -0.01134 -2.10573 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04720 0.00299 0.00000 0.01122 0.01134 -1.03586 D9 1.04720 -0.00299 0.00000 -0.01122 -0.01134 1.03586 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09440 0.00299 0.00000 0.01122 0.01134 2.10573 D12 -2.09440 -0.00299 0.00000 -0.01122 -0.01134 -2.10573 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 2.09440 0.00299 0.00000 0.01122 0.01134 2.10573 D19 -2.09440 -0.00299 0.00000 -0.01122 -0.01134 -2.10573 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00299 0.00000 0.01122 0.01134 -1.03586 D22 1.04720 -0.00299 0.00000 -0.01122 -0.01134 1.03586 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.09440 0.00299 0.00000 0.01122 0.01134 2.10573 D25 -2.09440 -0.00299 0.00000 -0.01122 -0.01134 -2.10573 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.04720 0.00299 0.00000 0.01122 0.01134 -1.03586 D28 1.04720 -0.00299 0.00000 -0.01122 -0.01134 1.03586 Item Value Threshold Converged? Maximum Force 0.103264 0.000450 NO RMS Force 0.021531 0.000300 NO Maximum Displacement 0.394782 0.001800 NO RMS Displacement 0.159079 0.001200 NO Predicted change in Energy=-4.138651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133357 0.000000 -0.005547 2 6 0 0.019399 0.000000 1.528800 3 6 0 1.405162 0.000000 2.197283 4 1 0 1.343414 0.000000 3.277079 5 1 0 1.963181 -0.886648 1.883132 6 1 0 1.963181 0.886648 1.883132 7 6 0 -1.153026 -0.000000 2.205700 8 6 0 -2.538789 -0.000000 1.537217 9 1 0 -2.477041 -0.000000 0.457421 10 1 0 -3.096808 -0.886648 1.851368 11 1 0 -3.096808 0.886648 1.851368 12 6 0 -1.266984 -0.000000 3.740047 13 1 0 -0.300979 0.000000 4.226470 14 1 0 -1.818056 0.886648 4.066230 15 1 0 -1.818056 -0.886648 4.066230 16 1 0 -0.832648 -0.000000 -0.491970 17 1 0 0.684429 0.886648 -0.331730 18 1 0 0.684429 -0.886648 -0.331730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538573 0.000000 3 C 2.543610 1.538573 0.000000 4 H 3.498553 2.193056 1.081560 0.000000 5 H 2.775160 2.165637 1.093719 1.764467 0.000000 6 H 2.775160 2.165637 1.093719 1.764467 1.773296 7 C 2.558202 1.353800 2.558202 2.716628 3.255909 8 C 3.085528 2.558202 3.998804 4.254247 4.601471 9 H 2.651135 2.716628 4.254247 4.748300 4.747038 10 H 3.829914 3.255909 4.601471 4.747038 5.060088 11 H 3.829914 3.255909 4.601471 4.747038 5.361816 12 C 3.998804 2.558202 3.085528 2.651135 3.829914 13 H 4.254247 2.716628 2.651135 1.898782 3.376951 14 H 4.601471 3.255909 3.829914 3.376951 4.712563 15 H 4.601471 3.255909 3.829914 3.376951 4.366196 16 H 1.081560 2.193056 3.498553 4.352123 3.774111 17 H 1.093719 2.165637 2.775160 3.774111 3.112138 18 H 1.093719 2.165637 2.775160 3.774111 2.557503 6 7 8 9 10 6 H 0.000000 7 C 3.255909 0.000000 8 C 4.601471 1.538573 0.000000 9 H 4.747038 2.193056 1.081560 0.000000 10 H 5.361816 2.165637 1.093719 1.764467 0.000000 11 H 5.060088 2.165637 1.093719 1.764467 1.773296 12 C 3.829914 1.538573 2.543610 3.498553 2.775160 13 H 3.376951 2.193056 3.498553 4.352123 3.774111 14 H 4.366196 2.165637 2.775160 3.774111 3.112138 15 H 4.712563 2.165637 2.775160 3.774111 2.557503 16 H 3.774111 2.716628 2.651135 1.898782 3.376951 17 H 2.557503 3.255909 3.829914 3.376951 4.712563 18 H 3.112138 3.255909 3.829914 3.376951 4.366196 11 12 13 14 15 11 H 0.000000 12 C 2.775160 0.000000 13 H 3.774111 1.081560 0.000000 14 H 2.557503 1.093719 1.764467 0.000000 15 H 3.112138 1.093719 1.764467 1.773296 0.000000 16 H 3.376951 4.254247 4.748300 4.747038 4.747038 17 H 4.366196 4.601471 4.747038 5.060088 5.361816 18 H 4.712563 4.601471 4.747038 5.361816 5.060088 16 17 18 16 H 0.000000 17 H 1.764467 0.000000 18 H 1.764467 1.773296 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542764 1.271805 -0.000000 2 6 0 -0.676900 0.000000 -0.000000 3 6 0 -1.542764 -1.271805 -0.000000 4 1 0 -0.949391 -2.176062 -0.000000 5 1 0 -2.183098 -1.278752 0.886648 6 1 0 -2.183098 -1.278752 -0.886648 7 6 0 0.676900 -0.000000 -0.000000 8 6 0 1.542764 1.271805 0.000000 9 1 0 0.949391 2.176062 -0.000000 10 1 0 2.183098 1.278752 0.886648 11 1 0 2.183098 1.278752 -0.886648 12 6 0 1.542764 -1.271805 -0.000000 13 1 0 0.949391 -2.176062 0.000000 14 1 0 2.183098 -1.278752 -0.886648 15 1 0 2.183098 -1.278752 0.886648 16 1 0 -0.949391 2.176062 0.000000 17 1 0 -2.183098 1.278752 -0.886648 18 1 0 -2.183098 1.278752 0.886648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3473095 2.9104976 1.8230625 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.0537804378 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.05D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (B2U) (B1U) (B2G) (B3G) (B2U) (AU) (B3U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (AG) (B3U) (B2U) (B3U) (B1G) (B1G) (AG) (B1U) (B3G) (B2U) (B3U) (B3U) (AG) (B3U) (B1G) (AG) (B2G) (AU) (B1U) (B2U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2G) (B3G) (B2U) (AU) (B1G) (B3U) (AG) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AU) (B3U) (B1G) (B1G) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3G) (AG) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (AG) (B2G) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.854529070 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0106 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 -0.001244576 -0.000000000 0.020749823 2 6 0.004237565 0.000000000 -0.002446560 3 6 -0.018592162 -0.000000000 -0.009297078 4 1 0.002257792 0.000000000 0.005939965 5 1 0.003359415 -0.000896905 -0.000754394 6 1 0.003359415 0.000896905 -0.000754394 7 6 -0.004237565 -0.000000000 0.002446560 8 6 0.018592162 0.000000000 0.009297078 9 1 -0.002257792 -0.000000000 -0.005939965 10 1 -0.003359415 -0.000896905 0.000754394 11 1 -0.003359415 0.000896905 0.000754394 12 6 0.001244576 -0.000000000 -0.020749823 13 1 0.004015264 0.000000000 0.004925288 14 1 -0.002333032 0.000896905 0.002532141 15 1 -0.002333032 -0.000896905 0.002532141 16 1 -0.004015264 0.000000000 -0.004925288 17 1 0.002333032 0.000896905 -0.002532141 18 1 0.002333032 -0.000896905 -0.002532141 ------------------------------------------------------------------- Cartesian Forces: Max 0.020749823 RMS 0.006145005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010774676 RMS 0.003381014 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.43D-02 DEPred=-4.14D-02 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0989D-01 Trust test= 5.88D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01144 Eigenvalues --- 0.01144 0.03293 0.06837 0.06837 0.06837 Eigenvalues --- 0.06837 0.07207 0.07207 0.07207 0.07273 Eigenvalues --- 0.15950 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16400 0.25000 0.25000 0.25000 Eigenvalues --- 0.27533 0.28519 0.28519 0.28519 0.33441 Eigenvalues --- 0.34714 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.43073 0.84583 RFO step: Lambda=-3.56510748D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05361. Iteration 1 RMS(Cart)= 0.02210608 RMS(Int)= 0.00032554 Iteration 2 RMS(Cart)= 0.00031031 RMS(Int)= 0.00011480 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011480 ClnCor: largest displacement from symmetrization is 3.26D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90748 -0.01077 -0.00014 -0.03920 -0.03934 2.86814 R2 2.04385 0.00580 -0.00086 0.01793 0.01707 2.06093 R3 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R4 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R5 2.90748 -0.01077 -0.00014 -0.03920 -0.03934 2.86814 R6 2.55831 -0.00690 0.00454 -0.01453 -0.00999 2.54832 R7 2.04385 0.00580 -0.00086 0.01793 0.01707 2.06093 R8 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R9 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R10 2.90748 -0.01077 -0.00014 -0.03920 -0.03934 2.86814 R11 2.90748 -0.01077 -0.00014 -0.03920 -0.03934 2.86814 R12 2.04385 0.00580 -0.00086 0.01793 0.01707 2.06093 R13 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R14 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R15 2.04385 0.00580 -0.00086 0.01793 0.01707 2.06093 R16 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 R17 2.06683 0.00266 0.00038 0.00771 0.00809 2.07492 A1 1.96314 0.00336 0.00281 0.02484 0.02741 1.99054 A2 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A3 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A4 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A5 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A6 1.89060 -0.00293 -0.00107 -0.02753 -0.02860 1.86200 A7 1.94613 -0.00233 -0.00795 -0.00505 -0.01300 1.93313 A8 2.16853 0.00117 0.00397 0.00252 0.00650 2.17503 A9 2.16853 0.00117 0.00397 0.00252 0.00650 2.17503 A10 1.96314 0.00336 0.00281 0.02484 0.02741 1.99054 A11 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A12 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A13 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A14 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A15 1.89060 -0.00293 -0.00107 -0.02753 -0.02860 1.86200 A16 2.16853 0.00117 0.00397 0.00252 0.00650 2.17503 A17 2.16853 0.00117 0.00397 0.00252 0.00650 2.17503 A18 1.94613 -0.00233 -0.00795 -0.00505 -0.01300 1.93313 A19 1.96314 0.00336 0.00281 0.02484 0.02741 1.99054 A20 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A21 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A22 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A23 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A24 1.89060 -0.00293 -0.00107 -0.02753 -0.02860 1.86200 A25 1.96314 0.00336 0.00281 0.02484 0.02741 1.99054 A26 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A27 1.91212 0.00151 0.00008 0.00749 0.00743 1.91955 A28 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A29 1.89219 -0.00187 -0.00099 -0.00729 -0.00852 1.88368 A30 1.89060 -0.00293 -0.00107 -0.02753 -0.02860 1.86200 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03586 0.00088 0.00061 0.01229 0.01299 -1.02287 D4 2.10573 0.00088 0.00061 0.01229 0.01299 2.11873 D5 1.03586 -0.00088 -0.00061 -0.01229 -0.01299 1.02287 D6 -2.10573 -0.00088 -0.00061 -0.01229 -0.01299 -2.11873 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.03586 0.00088 0.00061 0.01229 0.01299 -1.02287 D9 1.03586 -0.00088 -0.00061 -0.01229 -0.01299 1.02287 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.10573 0.00088 0.00061 0.01229 0.01299 2.11873 D12 -2.10573 -0.00088 -0.00061 -0.01229 -0.01299 -2.11873 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.10573 0.00088 0.00061 0.01229 0.01299 2.11873 D19 -2.10573 -0.00088 -0.00061 -0.01229 -0.01299 -2.11873 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.03586 0.00088 0.00061 0.01229 0.01299 -1.02287 D22 1.03586 -0.00088 -0.00061 -0.01229 -0.01299 1.02287 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10573 0.00088 0.00061 0.01229 0.01299 2.11873 D25 -2.10573 -0.00088 -0.00061 -0.01229 -0.01299 -2.11873 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.03586 0.00088 0.00061 0.01229 0.01299 -1.02287 D28 1.03586 -0.00088 -0.00061 -0.01229 -0.01299 1.02287 Item Value Threshold Converged? Maximum Force 0.010775 0.000450 NO RMS Force 0.003381 0.000300 NO Maximum Displacement 0.051594 0.001800 NO RMS Displacement 0.022259 0.001200 NO Predicted change in Energy=-1.705733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139358 0.000000 0.017299 2 6 0 0.017110 0.000000 1.530122 3 6 0 1.388377 0.000000 2.180663 4 1 0 1.363056 0.000000 3.270964 5 1 0 1.957778 -0.880832 1.855830 6 1 0 1.957778 0.880832 1.855830 7 6 0 -1.150737 -0.000000 2.204378 8 6 0 -2.522004 -0.000000 1.553837 9 1 0 -2.496684 -0.000000 0.463536 10 1 0 -3.091405 -0.880832 1.878670 11 1 0 -3.091405 0.880832 1.878670 12 6 0 -1.272986 -0.000000 3.717201 13 1 0 -0.316097 0.000000 4.240423 14 1 0 -1.839000 0.880832 4.047901 15 1 0 -1.839000 -0.880832 4.047901 16 1 0 -0.817531 -0.000000 -0.505923 17 1 0 0.705372 0.880832 -0.313401 18 1 0 0.705372 -0.880832 -0.313401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517754 0.000000 3 C 2.498037 1.517754 0.000000 4 H 3.476172 2.200478 1.090595 0.000000 5 H 2.731796 2.155955 1.097998 1.769792 0.000000 6 H 2.731796 2.155955 1.097998 1.769792 1.761664 7 C 2.539225 1.348514 2.539225 2.730707 3.249649 8 C 3.073077 2.539225 3.960302 4.247613 4.575534 9 H 2.673545 2.730707 4.247613 4.772761 4.749377 10 H 3.831240 3.249649 4.575534 4.749377 5.049235 11 H 3.831240 3.249649 4.575534 4.749377 5.347732 12 C 3.960302 2.539225 3.073077 2.673545 3.831240 13 H 4.247613 2.730707 2.673545 1.938919 3.410668 14 H 4.575534 3.249649 3.831240 3.410668 4.724844 15 H 4.575534 3.249649 3.831240 3.410668 4.384141 16 H 1.090595 2.200478 3.476172 4.361174 3.749144 17 H 1.097998 2.155955 2.731796 3.749144 3.062277 18 H 1.097998 2.155955 2.731796 3.749144 2.504812 6 7 8 9 10 6 H 0.000000 7 C 3.249649 0.000000 8 C 4.575534 1.517754 0.000000 9 H 4.749377 2.200478 1.090595 0.000000 10 H 5.347732 2.155955 1.097998 1.769792 0.000000 11 H 5.049235 2.155955 1.097998 1.769792 1.761664 12 C 3.831240 1.517754 2.498037 3.476172 2.731796 13 H 3.410668 2.200478 3.476172 4.361174 3.749144 14 H 4.384141 2.155955 2.731796 3.749144 3.062277 15 H 4.724844 2.155955 2.731796 3.749144 2.504812 16 H 3.749144 2.730707 2.673545 1.938919 3.410668 17 H 2.504812 3.249649 3.831240 3.410668 4.724844 18 H 3.062277 3.249649 3.831240 3.410668 4.384141 11 12 13 14 15 11 H 0.000000 12 C 2.731796 0.000000 13 H 3.749144 1.090595 0.000000 14 H 2.504812 1.097998 1.769792 0.000000 15 H 3.062277 1.097998 1.769792 1.761664 0.000000 16 H 3.410668 4.247613 4.772761 4.749377 4.749377 17 H 4.384141 4.575534 4.749377 5.049235 5.347732 18 H 4.724844 4.575534 4.749377 5.347732 5.049235 16 17 18 16 H 0.000000 17 H 1.769792 0.000000 18 H 1.769792 1.761664 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536538 1.249019 -0.000000 2 6 0 -0.674257 0.000000 -0.000000 3 6 0 -1.536538 -1.249019 -0.000000 4 1 0 -0.969459 -2.180587 0.000000 5 1 0 -2.192071 -1.252406 0.880832 6 1 0 -2.192071 -1.252406 -0.880832 7 6 0 0.674257 -0.000000 -0.000000 8 6 0 1.536538 1.249019 0.000000 9 1 0 0.969459 2.180587 -0.000000 10 1 0 2.192071 1.252406 0.880832 11 1 0 2.192071 1.252406 -0.880832 12 6 0 1.536538 -1.249019 -0.000000 13 1 0 0.969459 -2.180587 0.000000 14 1 0 2.192071 -1.252406 -0.880832 15 1 0 2.192071 -1.252406 0.880832 16 1 0 -0.969459 2.180587 0.000000 17 1 0 -2.192071 1.252406 -0.880832 18 1 0 -2.192071 1.252406 0.880832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4742498 2.9208767 1.8480583 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.4346827611 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.92D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3G) (B3U) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B3U) (B2U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (B2U) (AU) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3U) (B3G) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B1U) (B3G) (AG) (B3U) (B1G) (AU) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.856539385 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0104 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 -0.002123010 -0.000000000 0.003911198 2 6 0.002165739 0.000000000 -0.001250390 3 6 -0.004448702 -0.000000000 -0.000117018 4 1 0.000735793 0.000000000 0.000134904 5 1 0.001089391 -0.000158502 0.000224365 6 1 0.001089391 0.000158502 0.000224365 7 6 -0.002165739 -0.000000000 0.001250390 8 6 0.004448702 0.000000000 0.000117018 9 1 -0.000735793 -0.000000000 -0.000134904 10 1 -0.001089391 -0.000158502 -0.000224365 11 1 -0.001089391 0.000158502 -0.000224365 12 6 0.002123010 -0.000000000 -0.003911198 13 1 -0.000251066 0.000000000 0.000704668 14 1 -0.000350390 0.000158502 0.001055623 15 1 -0.000350390 -0.000158502 0.001055623 16 1 0.000251066 0.000000000 -0.000704668 17 1 0.000350390 0.000158502 -0.001055623 18 1 0.000350390 -0.000158502 -0.001055623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448702 RMS 0.001388195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261953 RMS 0.000756213 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.01D-03 DEPred=-1.71D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0790D-01 Trust test= 1.18D+00 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01156 Eigenvalues --- 0.01156 0.03293 0.06557 0.06557 0.06557 Eigenvalues --- 0.06557 0.07067 0.07142 0.07142 0.07142 Eigenvalues --- 0.13181 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16237 0.25000 0.25000 0.25000 Eigenvalues --- 0.27977 0.28519 0.28519 0.28519 0.34288 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35079 0.43515 0.84907 RFO step: Lambda=-1.56869376D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.14441. Iteration 1 RMS(Cart)= 0.00516299 RMS(Int)= 0.00003584 Iteration 2 RMS(Cart)= 0.00003017 RMS(Int)= 0.00002771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002771 ClnCor: largest displacement from symmetrization is 8.30D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 -0.00119 -0.00568 -0.00000 -0.00568 2.86246 R2 2.06093 0.00012 0.00247 -0.00210 0.00036 2.06129 R3 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R4 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R5 2.86814 -0.00119 -0.00568 -0.00000 -0.00568 2.86246 R6 2.54832 -0.00062 -0.00144 0.00202 0.00058 2.54890 R7 2.06093 0.00012 0.00247 -0.00210 0.00036 2.06129 R8 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R9 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R10 2.86814 -0.00119 -0.00568 -0.00000 -0.00568 2.86246 R11 2.86814 -0.00119 -0.00568 -0.00000 -0.00568 2.86246 R12 2.06093 0.00012 0.00247 -0.00210 0.00036 2.06129 R13 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R14 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R15 2.06093 0.00012 0.00247 -0.00210 0.00036 2.06129 R16 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 R17 2.07492 0.00063 0.00117 0.00124 0.00241 2.07733 A1 1.99054 0.00062 0.00396 0.00332 0.00721 1.99776 A2 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A3 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A4 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A5 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A6 1.86200 -0.00100 -0.00413 -0.00501 -0.00916 1.85284 A7 1.93313 0.00226 -0.00188 0.00721 0.00533 1.93846 A8 2.17503 -0.00113 0.00094 -0.00360 -0.00267 2.17236 A9 2.17503 -0.00113 0.00094 -0.00360 -0.00267 2.17236 A10 1.99054 0.00062 0.00396 0.00332 0.00721 1.99776 A11 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A12 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A13 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A14 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A15 1.86200 -0.00100 -0.00413 -0.00501 -0.00916 1.85284 A16 2.17503 -0.00113 0.00094 -0.00360 -0.00267 2.17236 A17 2.17503 -0.00113 0.00094 -0.00360 -0.00267 2.17236 A18 1.93313 0.00226 -0.00188 0.00721 0.00533 1.93846 A19 1.99054 0.00062 0.00396 0.00332 0.00721 1.99776 A20 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A21 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A22 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A23 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A24 1.86200 -0.00100 -0.00413 -0.00501 -0.00916 1.85284 A25 1.99054 0.00062 0.00396 0.00332 0.00721 1.99776 A26 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A27 1.91955 0.00094 0.00107 0.00558 0.00661 1.92616 A28 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A29 1.88368 -0.00084 -0.00123 -0.00519 -0.00648 1.87720 A30 1.86200 -0.00100 -0.00413 -0.00501 -0.00916 1.85284 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02287 0.00005 0.00188 -0.00027 0.00163 -1.02124 D4 2.11873 0.00005 0.00188 -0.00027 0.00163 2.12035 D5 1.02287 -0.00005 -0.00188 0.00027 -0.00163 1.02124 D6 -2.11873 -0.00005 -0.00188 0.00027 -0.00163 -2.12035 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02287 0.00005 0.00188 -0.00027 0.00163 -1.02124 D9 1.02287 -0.00005 -0.00188 0.00027 -0.00163 1.02124 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11873 0.00005 0.00188 -0.00027 0.00163 2.12035 D12 -2.11873 -0.00005 -0.00188 0.00027 -0.00163 -2.12035 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.11873 0.00005 0.00188 -0.00027 0.00163 2.12035 D19 -2.11873 -0.00005 -0.00188 0.00027 -0.00163 -2.12035 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.02287 0.00005 0.00188 -0.00027 0.00163 -1.02124 D22 1.02287 -0.00005 -0.00188 0.00027 -0.00163 1.02124 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.11873 0.00005 0.00188 -0.00027 0.00163 2.12035 D25 -2.11873 -0.00005 -0.00188 0.00027 -0.00163 -2.12035 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.02287 0.00005 0.00188 -0.00027 0.00163 -1.02124 D28 1.02287 -0.00005 -0.00188 0.00027 -0.00163 1.02124 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.011822 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-1.139813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135222 0.000000 0.019900 2 6 0 0.017242 0.000000 1.530045 3 6 0 1.384056 0.000000 2.182944 4 1 0 1.363690 0.000000 3.273542 5 1 0 1.961196 -0.878842 1.862086 6 1 0 1.961196 0.878842 1.862086 7 6 0 -1.150870 -0.000000 2.204455 8 6 0 -2.517683 -0.000000 1.551556 9 1 0 -2.497317 -0.000000 0.460958 10 1 0 -3.094823 -0.878842 1.872414 11 1 0 -3.094823 0.878842 1.872414 12 6 0 -1.268849 -0.000000 3.714600 13 1 0 -0.314181 0.000000 4.242261 14 1 0 -1.835291 0.878842 4.053988 15 1 0 -1.835291 -0.878842 4.053988 16 1 0 -0.819446 -0.000000 -0.507761 17 1 0 0.701663 0.878842 -0.319488 18 1 0 0.701663 -0.878842 -0.319488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514747 0.000000 3 C 2.497668 1.514747 0.000000 4 H 3.477832 2.202885 1.090787 0.000000 5 H 2.738648 2.159067 1.099274 1.766800 0.000000 6 H 2.738648 2.159067 1.099274 1.766800 1.757683 7 C 2.535017 1.348820 2.535017 2.732390 3.251850 8 C 3.063311 2.535017 3.952496 4.246209 4.574839 9 H 2.669231 2.732390 4.246209 4.776819 4.755403 10 H 3.825881 3.251850 4.574839 4.755403 5.056030 11 H 3.825881 3.251850 4.574839 4.755403 5.352839 12 C 3.952496 2.535017 3.063311 2.669231 3.825881 13 H 4.246209 2.732390 2.669231 1.937439 3.408069 14 H 4.574839 3.251850 3.825881 3.408069 4.723050 15 H 4.574839 3.251850 3.825881 3.408069 4.383805 16 H 1.090787 2.202885 3.477832 4.366272 3.757726 17 H 1.099274 2.159067 2.738648 3.757726 3.071667 18 H 1.099274 2.159067 2.738648 3.757726 2.519065 6 7 8 9 10 6 H 0.000000 7 C 3.251850 0.000000 8 C 4.574839 1.514747 0.000000 9 H 4.755403 2.202885 1.090787 0.000000 10 H 5.352839 2.159067 1.099274 1.766800 0.000000 11 H 5.056030 2.159067 1.099274 1.766800 1.757683 12 C 3.825881 1.514747 2.497668 3.477832 2.738648 13 H 3.408069 2.202885 3.477832 4.366272 3.757726 14 H 4.383805 2.159067 2.738648 3.757726 3.071667 15 H 4.723050 2.159067 2.738648 3.757726 2.519065 16 H 3.757726 2.732390 2.669231 1.937439 3.408069 17 H 2.519065 3.251850 3.825881 3.408069 4.723050 18 H 3.071667 3.251850 3.825881 3.408069 4.383805 11 12 13 14 15 11 H 0.000000 12 C 2.738648 0.000000 13 H 3.757726 1.090787 0.000000 14 H 2.519065 1.099274 1.766800 0.000000 15 H 3.071667 1.099274 1.766800 1.757683 0.000000 16 H 3.408069 4.246209 4.776819 4.755403 4.755403 17 H 4.383805 4.574839 4.755403 5.056030 5.352839 18 H 4.723050 4.574839 4.755403 5.352839 5.056030 16 17 18 16 H 0.000000 17 H 1.766800 0.000000 18 H 1.766800 1.757683 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531656 1.248834 -0.000000 2 6 0 -0.674410 0.000000 -0.000000 3 6 0 -1.531656 -1.248834 -0.000000 4 1 0 -0.968719 -2.183136 0.000000 5 1 0 -2.191903 -1.259533 0.878842 6 1 0 -2.191903 -1.259533 -0.878842 7 6 0 0.674410 -0.000000 -0.000000 8 6 0 1.531656 1.248834 0.000000 9 1 0 0.968719 2.183136 -0.000000 10 1 0 2.191903 1.259533 0.878842 11 1 0 2.191903 1.259533 -0.878842 12 6 0 1.531656 -1.248834 -0.000000 13 1 0 0.968719 -2.183136 0.000000 14 1 0 2.191903 -1.259533 -0.878842 15 1 0 2.191903 -1.259533 0.878842 16 1 0 -0.968719 2.183136 0.000000 17 1 0 -2.191903 1.259533 -0.878842 18 1 0 -2.191903 1.259533 0.878842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4687577 2.9336627 1.8518424 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.5715228857 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.91D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B2U) (B3U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (AU) (B2U) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.856663619 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0104 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 -0.000393454 -0.000000000 0.000392944 2 6 0.000986298 0.000000000 -0.000569439 3 6 -0.000537027 -0.000000000 0.000144269 4 1 -0.000108155 0.000000000 0.000004034 5 1 0.000073109 -0.000029812 0.000013024 6 1 0.000073109 0.000029812 0.000013024 7 6 -0.000986298 -0.000000000 0.000569439 8 6 0.000537027 0.000000000 -0.000144269 9 1 0.000108155 -0.000000000 -0.000004034 10 1 -0.000073109 -0.000029812 -0.000013024 11 1 -0.000073109 0.000029812 -0.000013024 12 6 0.000393454 -0.000000000 -0.000392944 13 1 0.000057572 0.000000000 -0.000091648 14 1 -0.000025275 0.000029812 0.000069826 15 1 -0.000025275 -0.000029812 0.000069826 16 1 -0.000057572 0.000000000 0.000091648 17 1 0.000025275 0.000029812 -0.000069826 18 1 0.000025275 -0.000029812 -0.000069826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986298 RMS 0.000269740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937178 RMS 0.000216076 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-04 DEPred=-1.14D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 8.4853D-01 1.1747D-01 Trust test= 1.09D+00 RLast= 3.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01151 Eigenvalues --- 0.01151 0.03293 0.06467 0.06467 0.06467 Eigenvalues --- 0.06467 0.07072 0.07072 0.07072 0.07146 Eigenvalues --- 0.12963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16361 0.25000 0.25000 0.25000 Eigenvalues --- 0.27465 0.28519 0.28519 0.28519 0.34024 Eigenvalues --- 0.34628 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.41901 0.84485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.01939305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10055 -0.10055 Iteration 1 RMS(Cart)= 0.00213222 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 4.33D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86246 -0.00038 -0.00057 -0.00091 -0.00148 2.86097 R2 2.06129 0.00001 0.00004 -0.00028 -0.00024 2.06105 R3 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R4 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R5 2.86246 -0.00038 -0.00057 -0.00091 -0.00148 2.86097 R6 2.54890 0.00010 0.00006 0.00104 0.00110 2.55000 R7 2.06129 0.00001 0.00004 -0.00028 -0.00024 2.06105 R8 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R9 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R10 2.86246 -0.00038 -0.00057 -0.00091 -0.00148 2.86097 R11 2.86246 -0.00038 -0.00057 -0.00091 -0.00148 2.86097 R12 2.06129 0.00001 0.00004 -0.00028 -0.00024 2.06105 R13 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R14 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R15 2.06129 0.00001 0.00004 -0.00028 -0.00024 2.06105 R16 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 R17 2.07733 0.00006 0.00024 0.00007 0.00031 2.07764 A1 1.99776 -0.00020 0.00073 -0.00119 -0.00046 1.99729 A2 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A3 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A4 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A5 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A6 1.85284 -0.00005 -0.00092 0.00025 -0.00067 1.85217 A7 1.93846 0.00094 0.00054 0.00176 0.00230 1.94076 A8 2.17236 -0.00047 -0.00027 -0.00088 -0.00115 2.17121 A9 2.17236 -0.00047 -0.00027 -0.00088 -0.00115 2.17121 A10 1.99776 -0.00020 0.00073 -0.00119 -0.00046 1.99729 A11 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A12 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A13 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A14 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A15 1.85284 -0.00005 -0.00092 0.00025 -0.00067 1.85217 A16 2.17236 -0.00047 -0.00027 -0.00088 -0.00115 2.17121 A17 2.17236 -0.00047 -0.00027 -0.00088 -0.00115 2.17121 A18 1.93846 0.00094 0.00054 0.00176 0.00230 1.94076 A19 1.99776 -0.00020 0.00073 -0.00119 -0.00046 1.99729 A20 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A21 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A22 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A23 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A24 1.85284 -0.00005 -0.00092 0.00025 -0.00067 1.85217 A25 1.99776 -0.00020 0.00073 -0.00119 -0.00046 1.99729 A26 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A27 1.92616 0.00010 0.00067 0.00027 0.00093 1.92709 A28 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A29 1.87720 0.00002 -0.00065 0.00025 -0.00040 1.87680 A30 1.85284 -0.00005 -0.00092 0.00025 -0.00067 1.85217 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02124 -0.00003 0.00016 -0.00031 -0.00015 -1.02139 D4 2.12035 -0.00003 0.00016 -0.00031 -0.00015 2.12020 D5 1.02124 0.00003 -0.00016 0.00031 0.00015 1.02139 D6 -2.12035 0.00003 -0.00016 0.00031 0.00015 -2.12020 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02124 -0.00003 0.00016 -0.00031 -0.00015 -1.02139 D9 1.02124 0.00003 -0.00016 0.00031 0.00015 1.02139 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12035 -0.00003 0.00016 -0.00031 -0.00015 2.12020 D12 -2.12035 0.00003 -0.00016 0.00031 0.00015 -2.12020 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.12035 -0.00003 0.00016 -0.00031 -0.00015 2.12020 D19 -2.12035 0.00003 -0.00016 0.00031 0.00015 -2.12020 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.02124 -0.00003 0.00016 -0.00031 -0.00015 -1.02139 D22 1.02124 0.00003 -0.00016 0.00031 0.00015 1.02139 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.12035 -0.00003 0.00016 -0.00031 -0.00015 2.12020 D25 -2.12035 0.00003 -0.00016 0.00031 0.00015 -2.12020 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.02124 -0.00003 0.00016 -0.00031 -0.00015 -1.02139 D28 1.02124 0.00003 -0.00016 0.00031 0.00015 1.02139 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-5.097256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133678 0.000000 0.020403 2 6 0 0.017495 0.000000 1.529899 3 6 0 1.382849 0.000000 2.184030 4 1 0 1.360727 0.000000 3.274466 5 1 0 1.961169 -0.878750 1.864487 6 1 0 1.961169 0.878750 1.864487 7 6 0 -1.151122 -0.000000 2.204601 8 6 0 -2.516476 -0.000000 1.550470 9 1 0 -2.494354 -0.000000 0.460034 10 1 0 -3.094797 -0.878750 1.870013 11 1 0 -3.094797 0.878750 1.870013 12 6 0 -1.267305 -0.000000 3.714097 13 1 0 -0.311899 0.000000 4.240157 14 1 0 -1.833198 0.878750 4.055166 15 1 0 -1.833198 -0.878750 4.055166 16 1 0 -0.821728 -0.000000 -0.505657 17 1 0 0.699570 0.878750 -0.320666 18 1 0 0.699570 -0.878750 -0.320666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513961 0.000000 3 C 2.498342 1.513961 0.000000 4 H 3.477726 2.201768 1.090660 0.000000 5 H 2.740907 2.159171 1.099438 1.766571 0.000000 6 H 2.740907 2.159171 1.099438 1.766571 1.757500 7 C 2.534054 1.349403 2.534054 2.730201 3.251805 8 C 3.060134 2.534054 3.950460 4.243214 4.573851 9 H 2.664550 2.730201 4.243214 4.773120 4.753565 10 H 3.823128 3.251805 4.573851 4.753565 5.055969 11 H 3.823128 3.251805 4.573851 4.753565 5.352721 12 C 3.950460 2.534054 3.060134 2.664550 3.823128 13 H 4.243214 2.730201 2.664550 1.931382 3.403358 14 H 4.573851 3.251805 3.823128 3.403358 4.720709 15 H 4.573851 3.251805 3.823128 3.403358 4.381357 16 H 1.090660 2.201768 3.477726 4.364910 3.759562 17 H 1.099438 2.159171 2.740907 3.759562 3.074952 18 H 1.099438 2.159171 2.740907 3.759562 2.523198 6 7 8 9 10 6 H 0.000000 7 C 3.251805 0.000000 8 C 4.573851 1.513961 0.000000 9 H 4.753565 2.201768 1.090660 0.000000 10 H 5.352721 2.159171 1.099438 1.766571 0.000000 11 H 5.055969 2.159171 1.099438 1.766571 1.757500 12 C 3.823128 1.513961 2.498342 3.477726 2.740907 13 H 3.403358 2.201768 3.477726 4.364910 3.759562 14 H 4.381357 2.159171 2.740907 3.759562 3.074952 15 H 4.720709 2.159171 2.740907 3.759562 2.523198 16 H 3.759562 2.730201 2.664550 1.931382 3.403358 17 H 2.523198 3.251805 3.823128 3.403358 4.720709 18 H 3.074952 3.251805 3.823128 3.403358 4.381357 11 12 13 14 15 11 H 0.000000 12 C 2.740907 0.000000 13 H 3.759562 1.090660 0.000000 14 H 2.523198 1.099438 1.766571 0.000000 15 H 3.074952 1.099438 1.766571 1.757500 0.000000 16 H 3.403358 4.243214 4.773120 4.753565 4.753565 17 H 4.381357 4.573851 4.753565 5.055969 5.352721 18 H 4.720709 4.573851 4.753565 5.352721 5.055969 16 17 18 16 H 0.000000 17 H 1.766571 0.000000 18 H 1.766571 1.757500 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530067 1.249171 -0.000000 2 6 0 -0.674701 0.000000 -0.000000 3 6 0 -1.530067 -1.249171 -0.000000 4 1 0 -0.965691 -2.182455 0.000000 5 1 0 -2.190679 -1.261599 0.878750 6 1 0 -2.190679 -1.261599 -0.878750 7 6 0 0.674701 -0.000000 0.000000 8 6 0 1.530067 1.249171 0.000000 9 1 0 0.965691 2.182455 0.000000 10 1 0 2.190679 1.261599 0.878750 11 1 0 2.190679 1.261599 -0.878750 12 6 0 1.530067 -1.249171 -0.000000 13 1 0 0.965691 -2.182455 0.000000 14 1 0 2.190679 -1.261599 -0.878750 15 1 0 2.190679 -1.261599 0.878750 16 1 0 -0.965691 2.182455 0.000000 17 1 0 -2.190679 1.261599 -0.878750 18 1 0 -2.190679 1.261599 0.878750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4660297 2.9386470 1.8533398 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.6320381424 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.92D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B2U) (B3U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (AU) (B2U) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.856669628 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0104 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 -0.000060239 0.000000000 -0.000056745 2 6 0.000165790 0.000000000 -0.000095719 3 6 0.000019024 -0.000000000 0.000080541 4 1 -0.000049463 0.000000000 0.000036899 5 1 -0.000018691 0.000006365 -0.000007212 6 1 -0.000018691 -0.000006365 -0.000007212 7 6 -0.000165790 -0.000000000 0.000095719 8 6 -0.000019024 0.000000000 -0.000080541 9 1 0.000049463 -0.000000000 -0.000036899 10 1 0.000018691 0.000006365 0.000007212 11 1 0.000018691 -0.000006365 0.000007212 12 6 0.000060239 -0.000000000 0.000056745 13 1 0.000056687 0.000000000 -0.000024387 14 1 0.000003100 -0.000006365 -0.000019793 15 1 0.000003100 0.000006365 -0.000019793 16 1 -0.000056687 0.000000000 0.000024387 17 1 -0.000003100 -0.000006365 0.000019793 18 1 -0.000003100 0.000006365 0.000019793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165790 RMS 0.000047034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274449 RMS 0.000059099 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.01D-06 DEPred=-5.10D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-03 DXNew= 8.4853D-01 1.8520D-02 Trust test= 1.18D+00 RLast= 6.17D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01149 Eigenvalues --- 0.01149 0.03293 0.06466 0.06466 0.06466 Eigenvalues --- 0.06466 0.07062 0.07062 0.07062 0.07067 Eigenvalues --- 0.14201 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16211 0.25000 0.25000 0.25000 Eigenvalues --- 0.28032 0.28519 0.28519 0.28519 0.29765 Eigenvalues --- 0.34383 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.37950 0.83370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.80577352D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27535 -0.30596 0.03061 Iteration 1 RMS(Cart)= 0.00072907 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 8.21D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86097 -0.00002 -0.00023 0.00022 -0.00002 2.86095 R2 2.06105 0.00004 -0.00008 0.00010 0.00002 2.06107 R3 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R4 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R5 2.86097 -0.00002 -0.00023 0.00022 -0.00002 2.86095 R6 2.55000 -0.00003 0.00029 -0.00000 0.00028 2.55029 R7 2.06105 0.00004 -0.00008 0.00010 0.00002 2.06107 R8 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R9 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R10 2.86097 -0.00002 -0.00023 0.00022 -0.00002 2.86095 R11 2.86097 -0.00002 -0.00023 0.00022 -0.00002 2.86095 R12 2.06105 0.00004 -0.00008 0.00010 0.00002 2.06107 R13 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R14 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R15 2.06105 0.00004 -0.00008 0.00010 0.00002 2.06107 R16 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 R17 2.07764 -0.00001 0.00001 -0.00004 -0.00003 2.07761 A1 1.99729 -0.00006 -0.00035 0.00007 -0.00028 1.99701 A2 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A3 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A4 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A5 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A6 1.85217 0.00002 0.00009 -0.00004 0.00005 1.85222 A7 1.94076 0.00027 0.00047 0.00037 0.00084 1.94160 A8 2.17121 -0.00014 -0.00023 -0.00019 -0.00042 2.17079 A9 2.17121 -0.00014 -0.00023 -0.00019 -0.00042 2.17079 A10 1.99729 -0.00006 -0.00035 0.00007 -0.00028 1.99701 A11 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A12 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A13 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A14 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A15 1.85217 0.00002 0.00009 -0.00004 0.00005 1.85222 A16 2.17121 -0.00014 -0.00023 -0.00019 -0.00042 2.17079 A17 2.17121 -0.00014 -0.00023 -0.00019 -0.00042 2.17079 A18 1.94076 0.00027 0.00047 0.00037 0.00084 1.94160 A19 1.99729 -0.00006 -0.00035 0.00007 -0.00028 1.99701 A20 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A21 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A22 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A23 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A24 1.85217 0.00002 0.00009 -0.00004 0.00005 1.85222 A25 1.99729 -0.00006 -0.00035 0.00007 -0.00028 1.99701 A26 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A27 1.92709 -0.00001 0.00005 -0.00009 -0.00003 1.92706 A28 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A29 1.87680 0.00003 0.00009 0.00008 0.00016 1.87696 A30 1.85217 0.00002 0.00009 -0.00004 0.00005 1.85222 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02139 -0.00001 -0.00009 0.00008 -0.00001 -1.02140 D4 2.12020 -0.00001 -0.00009 0.00008 -0.00001 2.12019 D5 1.02139 0.00001 0.00009 -0.00008 0.00001 1.02140 D6 -2.12020 0.00001 0.00009 -0.00008 0.00001 -2.12019 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -1.02139 -0.00001 -0.00009 0.00008 -0.00001 -1.02140 D9 1.02139 0.00001 0.00009 -0.00008 0.00001 1.02140 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.12020 -0.00001 -0.00009 0.00008 -0.00001 2.12019 D12 -2.12020 0.00001 0.00009 -0.00008 0.00001 -2.12019 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.12020 -0.00001 -0.00009 0.00008 -0.00001 2.12019 D19 -2.12020 0.00001 0.00009 -0.00008 0.00001 -2.12019 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 -1.02139 -0.00001 -0.00009 0.00008 -0.00001 -1.02140 D22 1.02139 0.00001 0.00009 -0.00008 0.00001 1.02140 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.12020 -0.00001 -0.00009 0.00008 -0.00001 2.12019 D25 -2.12020 0.00001 0.00009 -0.00008 0.00001 -2.12019 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 -1.02139 -0.00001 -0.00009 0.00008 -0.00001 -1.02140 D28 1.02139 0.00001 0.00009 -0.00008 0.00001 1.02140 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-3.888714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133108 0.000000 0.020327 2 6 0 0.017560 0.000000 1.529862 3 6 0 1.382630 0.000000 2.184561 4 1 0 1.359742 0.000000 3.274992 5 1 0 1.961045 -0.878754 1.865255 6 1 0 1.961045 0.878754 1.865255 7 6 0 -1.151187 -0.000000 2.204638 8 6 0 -2.516257 -0.000000 1.549939 9 1 0 -2.493369 -0.000000 0.459508 10 1 0 -3.094672 -0.878754 1.869245 11 1 0 -3.094672 0.878754 1.869245 12 6 0 -1.266736 -0.000000 3.714173 13 1 0 -0.310951 0.000000 4.239567 14 1 0 -1.832470 0.878754 4.055442 15 1 0 -1.832470 -0.878754 4.055442 16 1 0 -0.822677 -0.000000 -0.505067 17 1 0 0.698843 0.878754 -0.320942 18 1 0 0.698843 -0.878754 -0.320942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513951 0.000000 3 C 2.499043 1.513951 0.000000 4 H 3.478143 2.201575 1.090671 0.000000 5 H 2.741773 2.159127 1.099422 1.766673 0.000000 6 H 2.741773 2.159127 1.099422 1.766673 1.757508 7 C 2.533897 1.349553 2.533897 2.729546 3.251673 8 C 3.059224 2.533897 3.950198 4.242544 4.573605 9 H 2.662943 2.729546 4.242544 4.772151 4.752908 10 H 3.822208 3.251673 4.573605 4.752908 5.055718 11 H 3.822208 3.251673 4.573605 4.752908 5.352487 12 C 3.950198 2.533897 3.059224 2.662943 3.822208 13 H 4.242544 2.729546 2.662943 1.929150 3.401695 14 H 4.573605 3.251673 3.822208 3.401695 4.719799 15 H 4.573605 3.251673 3.822208 3.401695 4.380373 16 H 1.090671 2.201575 3.478143 4.364837 3.760285 17 H 1.099422 2.159127 2.741773 3.760285 3.075947 18 H 1.099422 2.159127 2.741773 3.760285 2.524403 6 7 8 9 10 6 H 0.000000 7 C 3.251673 0.000000 8 C 4.573605 1.513951 0.000000 9 H 4.752908 2.201575 1.090671 0.000000 10 H 5.352487 2.159127 1.099422 1.766673 0.000000 11 H 5.055718 2.159127 1.099422 1.766673 1.757508 12 C 3.822208 1.513951 2.499043 3.478143 2.741773 13 H 3.401695 2.201575 3.478143 4.364837 3.760285 14 H 4.380373 2.159127 2.741773 3.760285 3.075947 15 H 4.719799 2.159127 2.741773 3.760285 2.524403 16 H 3.760285 2.729546 2.662943 1.929150 3.401695 17 H 2.524403 3.251673 3.822208 3.401695 4.719799 18 H 3.075947 3.251673 3.822208 3.401695 4.380373 11 12 13 14 15 11 H 0.000000 12 C 2.741773 0.000000 13 H 3.760285 1.090671 0.000000 14 H 2.524403 1.099422 1.766673 0.000000 15 H 3.075947 1.099422 1.766673 1.757508 0.000000 16 H 3.401695 4.242544 4.772151 4.752908 4.752908 17 H 4.380373 4.573605 4.752908 5.055718 5.352487 18 H 4.719799 4.573605 4.752908 5.352487 5.055718 16 17 18 16 H 0.000000 17 H 1.766673 0.000000 18 H 1.766673 1.757508 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529612 1.249521 -0.000000 2 6 0 -0.674777 0.000000 0.000000 3 6 0 -1.529612 -1.249521 -0.000000 4 1 0 -0.964575 -2.182419 0.000000 5 1 0 -2.190187 -1.262202 0.878754 6 1 0 -2.190187 -1.262202 -0.878754 7 6 0 0.674777 -0.000000 0.000000 8 6 0 1.529612 1.249521 0.000000 9 1 0 0.964575 2.182419 0.000000 10 1 0 2.190187 1.262202 0.878754 11 1 0 2.190187 1.262202 -0.878754 12 6 0 1.529612 -1.249521 -0.000000 13 1 0 0.964575 -2.182419 0.000000 14 1 0 2.190187 -1.262202 -0.878754 15 1 0 2.190187 -1.262202 0.878754 16 1 0 -0.964575 2.182419 0.000000 17 1 0 -2.190187 1.262202 -0.878754 18 1 0 -2.190187 1.262202 0.878754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4639094 2.9401929 1.8535899 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.6376764015 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.92D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B2U) (B3U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (AU) (B2U) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B1G) (B3G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.856670039 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0104 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 0.000009757 -0.000000000 -0.000002811 2 6 -0.000028902 0.000000000 0.000016687 3 6 0.000007313 -0.000000000 -0.000007044 4 1 -0.000009112 0.000000000 0.000000508 5 1 -0.000002872 -0.000000738 -0.000001405 6 1 -0.000002872 0.000000738 -0.000001405 7 6 0.000028902 -0.000000000 -0.000016687 8 6 -0.000007313 -0.000000000 0.000007044 9 1 0.000009112 -0.000000000 -0.000000508 10 1 0.000002872 -0.000000738 0.000001405 11 1 0.000002872 0.000000738 0.000001405 12 6 -0.000009757 -0.000000000 0.000002811 13 1 0.000004996 0.000000000 -0.000007638 14 1 0.000000219 0.000000738 -0.000003189 15 1 0.000000219 -0.000000738 -0.000003189 16 1 -0.000004996 0.000000000 0.000007638 17 1 -0.000000219 0.000000738 0.000003189 18 1 -0.000000219 -0.000000738 0.000003189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028902 RMS 0.000007527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037093 RMS 0.000006145 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.11D-07 DEPred=-3.89D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.66D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01148 Eigenvalues --- 0.01148 0.03293 0.06468 0.06468 0.06468 Eigenvalues --- 0.06468 0.07063 0.07063 0.07063 0.07166 Eigenvalues --- 0.13849 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27312 0.28519 0.28519 0.28519 0.31281 Eigenvalues --- 0.34368 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38034 0.76501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.31356941D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.04120 -0.04705 0.00585 0.00000 Iteration 1 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86095 -0.00001 0.00001 -0.00003 -0.00003 2.86093 R2 2.06107 0.00000 0.00000 -0.00001 -0.00000 2.06107 R3 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R4 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R5 2.86095 -0.00001 0.00001 -0.00003 -0.00003 2.86093 R6 2.55029 -0.00004 0.00001 -0.00005 -0.00005 2.55024 R7 2.06107 0.00000 0.00000 -0.00001 -0.00000 2.06107 R8 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R9 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R10 2.86095 -0.00001 0.00001 -0.00003 -0.00003 2.86093 R11 2.86095 -0.00001 0.00001 -0.00003 -0.00003 2.86093 R12 2.06107 0.00000 0.00000 -0.00001 -0.00000 2.06107 R13 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R14 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R15 2.06107 0.00000 0.00000 -0.00001 -0.00000 2.06107 R16 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 R17 2.07761 -0.00000 -0.00000 0.00000 -0.00000 2.07760 A1 1.99701 -0.00001 -0.00001 -0.00007 -0.00008 1.99693 A2 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A3 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A4 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A5 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A6 1.85222 0.00000 0.00001 0.00003 0.00004 1.85225 A7 1.94160 -0.00000 0.00002 -0.00004 -0.00002 1.94158 A8 2.17079 0.00000 -0.00001 0.00002 0.00001 2.17080 A9 2.17079 0.00000 -0.00001 0.00002 0.00001 2.17080 A10 1.99701 -0.00001 -0.00001 -0.00007 -0.00008 1.99693 A11 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A12 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A13 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A14 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A15 1.85222 0.00000 0.00001 0.00003 0.00004 1.85225 A16 2.17079 0.00000 -0.00001 0.00002 0.00001 2.17080 A17 2.17079 0.00000 -0.00001 0.00002 0.00001 2.17080 A18 1.94160 -0.00000 0.00002 -0.00004 -0.00002 1.94158 A19 1.99701 -0.00001 -0.00001 -0.00007 -0.00008 1.99693 A20 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A21 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A22 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A23 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A24 1.85222 0.00000 0.00001 0.00003 0.00004 1.85225 A25 1.99701 -0.00001 -0.00001 -0.00007 -0.00008 1.99693 A26 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A27 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A28 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A29 1.87696 0.00001 0.00001 0.00002 0.00003 1.87700 A30 1.85222 0.00000 0.00001 0.00003 0.00004 1.85225 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D4 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12017 D5 1.02140 0.00000 -0.00000 0.00002 0.00002 1.02142 D6 -2.12019 0.00000 -0.00000 0.00002 0.00002 -2.12017 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D9 1.02140 0.00000 -0.00000 0.00002 0.00002 1.02142 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12017 D12 -2.12019 0.00000 -0.00000 0.00002 0.00002 -2.12017 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12017 D19 -2.12019 0.00000 -0.00000 0.00002 0.00002 -2.12017 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D22 1.02140 0.00000 -0.00000 0.00002 0.00002 1.02142 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12017 D25 -2.12019 0.00000 -0.00000 0.00002 0.00002 -2.12017 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D28 1.02140 0.00000 -0.00000 0.00002 0.00002 1.02142 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.496733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.514 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3496 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0994 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R10 R(7,8) 1.514 -DE/DX = 0.0 ! ! R11 R(7,12) 1.514 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0994 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0994 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0994 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.4203 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.4124 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.4124 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.5421 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.5421 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.1242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2456 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.3772 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.3772 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4203 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.4124 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.4124 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.5421 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.5421 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.1242 -DE/DX = 0.0 ! ! A16 A(2,7,8) 124.3772 -DE/DX = 0.0 ! ! A17 A(2,7,12) 124.3772 -DE/DX = 0.0 ! ! A18 A(8,7,12) 111.2456 -DE/DX = 0.0 ! ! A19 A(7,8,9) 114.4203 -DE/DX = 0.0 ! ! A20 A(7,8,10) 110.4124 -DE/DX = 0.0 ! ! A21 A(7,8,11) 110.4124 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.5421 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5421 -DE/DX = 0.0 ! ! A24 A(10,8,11) 106.1242 -DE/DX = 0.0 ! ! A25 A(7,12,13) 114.4203 -DE/DX = 0.0 ! ! A26 A(7,12,14) 110.4124 -DE/DX = 0.0 ! ! A27 A(7,12,15) 110.4124 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.5421 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.5421 -DE/DX = 0.0 ! ! A30 A(14,12,15) 106.1242 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -58.522 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 121.478 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 58.522 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -121.478 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.522 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.522 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.478 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.478 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) 121.478 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) -121.478 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) -58.522 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) 58.522 -DE/DX = 0.0 ! ! D23 D(2,7,12,13) 0.0 -DE/DX = 0.0 ! ! D24 D(2,7,12,14) 121.478 -DE/DX = 0.0 ! ! D25 D(2,7,12,15) -121.478 -DE/DX = 0.0 ! ! D26 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D27 D(8,7,12,14) -58.522 -DE/DX = 0.0 ! ! D28 D(8,7,12,15) 58.522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133108 0.000000 0.020327 2 6 0 0.017560 0.000000 1.529862 3 6 0 1.382630 0.000000 2.184561 4 1 0 1.359742 0.000000 3.274992 5 1 0 1.961045 -0.878754 1.865255 6 1 0 1.961045 0.878754 1.865255 7 6 0 -1.151187 -0.000000 2.204638 8 6 0 -2.516257 -0.000000 1.549939 9 1 0 -2.493369 -0.000000 0.459508 10 1 0 -3.094672 -0.878754 1.869245 11 1 0 -3.094672 0.878754 1.869245 12 6 0 -1.266736 -0.000000 3.714173 13 1 0 -0.310951 0.000000 4.239567 14 1 0 -1.832470 0.878754 4.055442 15 1 0 -1.832470 -0.878754 4.055442 16 1 0 -0.822677 -0.000000 -0.505067 17 1 0 0.698843 0.878754 -0.320942 18 1 0 0.698843 -0.878754 -0.320942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513951 0.000000 3 C 2.499043 1.513951 0.000000 4 H 3.478143 2.201575 1.090671 0.000000 5 H 2.741773 2.159127 1.099422 1.766673 0.000000 6 H 2.741773 2.159127 1.099422 1.766673 1.757508 7 C 2.533897 1.349553 2.533897 2.729546 3.251673 8 C 3.059224 2.533897 3.950198 4.242544 4.573605 9 H 2.662943 2.729546 4.242544 4.772151 4.752908 10 H 3.822208 3.251673 4.573605 4.752908 5.055718 11 H 3.822208 3.251673 4.573605 4.752908 5.352487 12 C 3.950198 2.533897 3.059224 2.662943 3.822208 13 H 4.242544 2.729546 2.662943 1.929150 3.401695 14 H 4.573605 3.251673 3.822208 3.401695 4.719799 15 H 4.573605 3.251673 3.822208 3.401695 4.380373 16 H 1.090671 2.201575 3.478143 4.364837 3.760285 17 H 1.099422 2.159127 2.741773 3.760285 3.075947 18 H 1.099422 2.159127 2.741773 3.760285 2.524403 6 7 8 9 10 6 H 0.000000 7 C 3.251673 0.000000 8 C 4.573605 1.513951 0.000000 9 H 4.752908 2.201575 1.090671 0.000000 10 H 5.352487 2.159127 1.099422 1.766673 0.000000 11 H 5.055718 2.159127 1.099422 1.766673 1.757508 12 C 3.822208 1.513951 2.499043 3.478143 2.741773 13 H 3.401695 2.201575 3.478143 4.364837 3.760285 14 H 4.380373 2.159127 2.741773 3.760285 3.075947 15 H 4.719799 2.159127 2.741773 3.760285 2.524403 16 H 3.760285 2.729546 2.662943 1.929150 3.401695 17 H 2.524403 3.251673 3.822208 3.401695 4.719799 18 H 3.075947 3.251673 3.822208 3.401695 4.380373 11 12 13 14 15 11 H 0.000000 12 C 2.741773 0.000000 13 H 3.760285 1.090671 0.000000 14 H 2.524403 1.099422 1.766673 0.000000 15 H 3.075947 1.099422 1.766673 1.757508 0.000000 16 H 3.401695 4.242544 4.772151 4.752908 4.752908 17 H 4.380373 4.573605 4.752908 5.055718 5.352487 18 H 4.719799 4.573605 4.752908 5.352487 5.055718 16 17 18 16 H 0.000000 17 H 1.766673 0.000000 18 H 1.766673 1.757508 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529612 1.249521 0.000000 2 6 0 -0.674777 0.000000 0.000000 3 6 0 -1.529612 -1.249521 -0.000000 4 1 0 -0.964575 -2.182419 0.000000 5 1 0 -2.190187 -1.262202 0.878754 6 1 0 -2.190187 -1.262202 -0.878754 7 6 0 0.674777 -0.000000 0.000000 8 6 0 1.529612 1.249521 0.000000 9 1 0 0.964575 2.182419 0.000000 10 1 0 2.190187 1.262202 0.878754 11 1 0 2.190187 1.262202 -0.878754 12 6 0 1.529612 -1.249521 0.000000 13 1 0 0.964575 -2.182419 0.000000 14 1 0 2.190187 -1.262202 -0.878754 15 1 0 2.190187 -1.262202 0.878754 16 1 0 -0.964575 2.182419 0.000000 17 1 0 -2.190187 1.262202 -0.878754 18 1 0 -2.190187 1.262202 0.878754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4639094 2.9401929 1.8535899 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B2U) (B3U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (AU) (B2U) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B1G) (B3G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18173 -10.18095 -10.17225 -10.17224 -10.17224 Alpha occ. eigenvalues -- -10.17223 -0.81117 -0.74296 -0.69298 -0.66731 Alpha occ. eigenvalues -- -0.61842 -0.48579 -0.46324 -0.43267 -0.43035 Alpha occ. eigenvalues -- -0.41108 -0.38011 -0.37700 -0.37303 -0.36859 Alpha occ. eigenvalues -- -0.35833 -0.34828 -0.31254 -0.21781 Alpha virt. eigenvalues -- 0.03727 0.09071 0.11754 0.13237 0.13847 Alpha virt. eigenvalues -- 0.16354 0.16609 0.17963 0.18374 0.19305 Alpha virt. eigenvalues -- 0.21180 0.21449 0.23536 0.24324 0.25281 Alpha virt. eigenvalues -- 0.28599 0.36129 0.49423 0.49866 0.50426 Alpha virt. eigenvalues -- 0.52308 0.52436 0.55624 0.56141 0.60315 Alpha virt. eigenvalues -- 0.66557 0.67271 0.69237 0.69692 0.73569 Alpha virt. eigenvalues -- 0.73885 0.76333 0.81904 0.82042 0.82757 Alpha virt. eigenvalues -- 0.84496 0.86819 0.90416 0.90837 0.91151 Alpha virt. eigenvalues -- 0.92632 0.94409 0.95261 0.95962 0.96625 Alpha virt. eigenvalues -- 0.99137 1.00158 1.03418 1.13298 1.22542 Alpha virt. eigenvalues -- 1.25741 1.34208 1.42706 1.43011 1.49815 Alpha virt. eigenvalues -- 1.52262 1.61422 1.77439 1.81169 1.81654 Alpha virt. eigenvalues -- 1.82712 1.88178 1.89293 1.94901 2.00432 Alpha virt. eigenvalues -- 2.01854 2.06992 2.09298 2.12148 2.13489 Alpha virt. eigenvalues -- 2.22943 2.23682 2.24562 2.35056 2.35118 Alpha virt. eigenvalues -- 2.41571 2.43925 2.47599 2.52371 2.54040 Alpha virt. eigenvalues -- 2.59215 2.70345 2.93712 3.09162 4.09419 Alpha virt. eigenvalues -- 4.19453 4.26867 4.32645 4.35541 4.60161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206687 0.354977 -0.099416 0.005510 -0.001646 -0.001646 2 C 0.354977 4.662418 0.354977 -0.024651 -0.033292 -0.033292 3 C -0.099416 0.354977 5.206687 0.358221 0.364456 0.364456 4 H 0.005510 -0.024651 0.358221 0.561055 -0.028059 -0.028059 5 H -0.001646 -0.033292 0.364456 -0.028059 0.586080 -0.038972 6 H -0.001646 -0.033292 0.364456 -0.028059 -0.038972 0.586080 7 C -0.024952 0.753518 -0.024952 -0.005408 -0.001465 -0.001465 8 C -0.029321 -0.024952 0.008466 -0.000061 -0.000162 -0.000162 9 H 0.002503 -0.005408 -0.000061 0.000010 -0.000006 -0.000006 10 H 0.000614 -0.001465 -0.000162 -0.000006 0.000022 -0.000005 11 H 0.000614 -0.001465 -0.000162 -0.000006 -0.000005 0.000022 12 C 0.008466 -0.024952 -0.029321 0.002503 0.000614 0.000614 13 H -0.000061 -0.005408 0.002503 0.008365 -0.000194 -0.000194 14 H -0.000162 -0.001465 0.000614 -0.000194 -0.000039 0.000074 15 H -0.000162 -0.001465 0.000614 -0.000194 0.000074 -0.000039 16 H 0.358221 -0.024651 0.005510 -0.000191 -0.000011 -0.000011 17 H 0.364456 -0.033292 -0.001646 -0.000011 -0.001054 0.005473 18 H 0.364456 -0.033292 -0.001646 -0.000011 0.005473 -0.001054 7 8 9 10 11 12 1 C -0.024952 -0.029321 0.002503 0.000614 0.000614 0.008466 2 C 0.753518 -0.024952 -0.005408 -0.001465 -0.001465 -0.024952 3 C -0.024952 0.008466 -0.000061 -0.000162 -0.000162 -0.029321 4 H -0.005408 -0.000061 0.000010 -0.000006 -0.000006 0.002503 5 H -0.001465 -0.000162 -0.000006 0.000022 -0.000005 0.000614 6 H -0.001465 -0.000162 -0.000006 -0.000005 0.000022 0.000614 7 C 4.662418 0.354977 -0.024651 -0.033292 -0.033292 0.354977 8 C 0.354977 5.206687 0.358221 0.364456 0.364456 -0.099416 9 H -0.024651 0.358221 0.561055 -0.028059 -0.028059 0.005510 10 H -0.033292 0.364456 -0.028059 0.586080 -0.038972 -0.001646 11 H -0.033292 0.364456 -0.028059 -0.038972 0.586080 -0.001646 12 C 0.354977 -0.099416 0.005510 -0.001646 -0.001646 5.206687 13 H -0.024651 0.005510 -0.000191 -0.000011 -0.000011 0.358221 14 H -0.033292 -0.001646 -0.000011 -0.001054 0.005473 0.364456 15 H -0.033292 -0.001646 -0.000011 0.005473 -0.001054 0.364456 16 H -0.005408 0.002503 0.008365 -0.000194 -0.000194 -0.000061 17 H -0.001465 0.000614 -0.000194 -0.000039 0.000074 -0.000162 18 H -0.001465 0.000614 -0.000194 0.000074 -0.000039 -0.000162 13 14 15 16 17 18 1 C -0.000061 -0.000162 -0.000162 0.358221 0.364456 0.364456 2 C -0.005408 -0.001465 -0.001465 -0.024651 -0.033292 -0.033292 3 C 0.002503 0.000614 0.000614 0.005510 -0.001646 -0.001646 4 H 0.008365 -0.000194 -0.000194 -0.000191 -0.000011 -0.000011 5 H -0.000194 -0.000039 0.000074 -0.000011 -0.001054 0.005473 6 H -0.000194 0.000074 -0.000039 -0.000011 0.005473 -0.001054 7 C -0.024651 -0.033292 -0.033292 -0.005408 -0.001465 -0.001465 8 C 0.005510 -0.001646 -0.001646 0.002503 0.000614 0.000614 9 H -0.000191 -0.000011 -0.000011 0.008365 -0.000194 -0.000194 10 H -0.000011 -0.001054 0.005473 -0.000194 -0.000039 0.000074 11 H -0.000011 0.005473 -0.001054 -0.000194 0.000074 -0.000039 12 C 0.358221 0.364456 0.364456 -0.000061 -0.000162 -0.000162 13 H 0.561055 -0.028059 -0.028059 0.000010 -0.000006 -0.000006 14 H -0.028059 0.586080 -0.038972 -0.000006 0.000022 -0.000005 15 H -0.028059 -0.038972 0.586080 -0.000006 -0.000005 0.000022 16 H 0.000010 -0.000006 -0.000006 0.561055 -0.028059 -0.028059 17 H -0.000006 0.000022 -0.000005 -0.028059 0.586080 -0.038972 18 H -0.000006 -0.000005 0.000022 -0.028059 -0.038972 0.586080 Mulliken charges: 1 1 C -0.509138 2 C 0.123158 3 C -0.509138 4 H 0.151186 5 H 0.148186 6 H 0.148186 7 C 0.123158 8 C -0.509138 9 H 0.151186 10 H 0.148186 11 H 0.148186 12 C -0.509138 13 H 0.151186 14 H 0.148186 15 H 0.148186 16 H 0.151186 17 H 0.148186 18 H 0.148186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061579 2 C 0.123158 3 C -0.061579 7 C 0.123158 8 C -0.061579 12 C -0.061579 Electronic spatial extent (au): = 727.5784 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= -38.5570 YY= -39.1304 ZZ= -40.3886 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8016 YY= 0.2283 ZZ= -1.0299 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 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= -554.1563 YYYY= -376.9038 ZZZZ= -68.8630 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -162.1682 XXZZ= -96.2112 YYZZ= -76.5972 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.406376764015D+02 E-N=-1.025784985838D+03 KE= 2.334294862578D+02 Symmetry AG KE= 7.388588650014D+01 Symmetry B1G KE= 3.971452395496D+01 Symmetry B2G KE= 1.830162408889D+00 Symmetry B3G KE= 2.016163708630D+00 Symmetry AU KE= 2.056342338378D+00 Symmetry B1U KE= 4.050268448219D+00 Symmetry B2U KE= 3.872969091857D+01 Symmetry B3U KE= 7.114644797997D+01 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 C,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,12,B13,7,A12,8,D11,0 H,12,B14,7,A13,8,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51395094 B2=1.51395094 B3=1.09067125 B4=1.09942197 B5=1.09942197 B6=1.34955303 B7=1.51395094 B8=1.09067125 B9=1.09942197 B10=1.09942197 B11=1.51395094 B12=1.09067125 B13=1.09942197 B14=1.09942197 B15=1.09067125 B16=1.09942197 B17=1.09942197 A1=111.24558064 A2=114.42034536 A3=110.41244575 A4=110.41244575 A5=124.37720968 A6=124.37720968 A7=114.42034536 A8=110.41244575 A9=110.41244575 A10=111.24558064 A11=114.42034536 A12=110.41244575 A13=110.41244575 A14=114.42034536 A15=110.41244575 A16=110.41244575 D1=180. D2=-58.52196699 D3=58.52196699 D4=180. D5=0. D6=0. D7=121.47803301 D8=-121.47803301 D9=180. D10=180. D11=-58.52196699 D12=58.52196699 D13=180. D14=-58.52196699 D15=58.52196699 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 2,3-dimethylbut ene\\0,1\C,0.1331083886,0.,0.0203267071\C,0.0175599763,0.,1.5298617429 \C,1.3826298714,0.,2.1845614005\H,1.3597420447,0.,3.2749924725\H,1.961 0445496,-0.8787541022,1.8652553528\H,1.9610445496,0.8787541022,1.86525 53528\C,-1.1511872299,0.,2.2046382571\C,-2.516257125,0.,1.5499385995\H ,-2.4933692982,0.,0.4595075275\H,-3.0946718031,-0.8787541022,1.8692446 472\H,-3.0946718031,0.8787541022,1.8692446472\C,-1.2667356422,0.,3.714 1732929\H,-0.3109507194,0.,4.2395673895\H,-1.8324701301,0.8787541022,4 .0554420743\H,-1.8324701301,-0.8787541022,4.0554420743\H,-0.8226765342 ,0.,-0.5050673895\H,0.6988428765,0.8787541022,-0.3209420743\H,0.698842 8765,-0.8787541022,-0.3209420743\\Version=ES64L-G16RevC.01\State=1-AG\ HF=-235.85667\RMSD=6.249e-09\RMSF=7.527e-06\Dipole=0.,0.,0.\Quadrupole =0.4894255,-0.7657004,0.2762749,0.,-0.1845938,0.\PG=D02H [C2(C1.C1),SG "(C4H4),X(H8)]\\@ The archive entry for this job was punched. THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 3 minutes 13.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:14:08 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" ------------------------ C6H12 2,3-dimethylbutene ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1331083886,0.,0.0203267071 C,0,0.0175599763,0.,1.5298617429 C,0,1.3826298714,0.,2.1845614005 H,0,1.3597420447,0.,3.2749924725 H,0,1.9610445496,-0.8787541022,1.8652553528 H,0,1.9610445496,0.8787541022,1.8652553528 C,0,-1.1511872299,0.,2.2046382571 C,0,-2.516257125,0.,1.5499385995 H,0,-2.4933692982,0.,0.4595075275 H,0,-3.0946718031,-0.8787541022,1.8692446472 H,0,-3.0946718031,0.8787541022,1.8692446472 C,0,-1.2667356422,0.,3.7141732929 H,0,-0.3109507194,0.,4.2395673895 H,0,-1.8324701301,0.8787541022,4.0554420743 H,0,-1.8324701301,-0.8787541022,4.0554420743 H,0,-0.8226765342,0.,-0.5050673895 H,0,0.6988428765,0.8787541022,-0.3209420743 H,0,0.6988428765,-0.8787541022,-0.3209420743 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.514 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3496 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.514 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.514 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0994 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0994 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 114.4203 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.4124 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.4124 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.5421 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.5421 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.1242 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2456 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 124.3772 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 124.3772 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4203 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.4124 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.4124 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.5421 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.5421 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.1242 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 124.3772 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 124.3772 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 111.2456 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 114.4203 calculate D2E/DX2 analytically ! ! A20 A(7,8,10) 110.4124 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 110.4124 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.5421 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 107.5421 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 106.1242 calculate D2E/DX2 analytically ! ! A25 A(7,12,13) 114.4203 calculate D2E/DX2 analytically ! ! A26 A(7,12,14) 110.4124 calculate D2E/DX2 analytically ! ! A27 A(7,12,15) 110.4124 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.5421 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.5421 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 106.1242 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -58.522 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 121.478 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 58.522 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -121.478 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -58.522 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.522 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 121.478 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -121.478 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,10) 121.478 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,11) -121.478 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,7,8,10) -58.522 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,11) 58.522 calculate D2E/DX2 analytically ! ! D23 D(2,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D24 D(2,7,12,14) 121.478 calculate D2E/DX2 analytically ! ! D25 D(2,7,12,15) -121.478 calculate D2E/DX2 analytically ! ! D26 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,7,12,14) -58.522 calculate D2E/DX2 analytically ! ! D28 D(8,7,12,15) 58.522 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133108 0.000000 0.020327 2 6 0 0.017560 0.000000 1.529862 3 6 0 1.382630 0.000000 2.184561 4 1 0 1.359742 0.000000 3.274992 5 1 0 1.961045 -0.878754 1.865255 6 1 0 1.961045 0.878754 1.865255 7 6 0 -1.151187 -0.000000 2.204638 8 6 0 -2.516257 -0.000000 1.549939 9 1 0 -2.493369 -0.000000 0.459508 10 1 0 -3.094672 -0.878754 1.869245 11 1 0 -3.094672 0.878754 1.869245 12 6 0 -1.266736 -0.000000 3.714173 13 1 0 -0.310951 0.000000 4.239567 14 1 0 -1.832470 0.878754 4.055442 15 1 0 -1.832470 -0.878754 4.055442 16 1 0 -0.822677 -0.000000 -0.505067 17 1 0 0.698843 0.878754 -0.320942 18 1 0 0.698843 -0.878754 -0.320942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513951 0.000000 3 C 2.499043 1.513951 0.000000 4 H 3.478143 2.201575 1.090671 0.000000 5 H 2.741773 2.159127 1.099422 1.766673 0.000000 6 H 2.741773 2.159127 1.099422 1.766673 1.757508 7 C 2.533897 1.349553 2.533897 2.729546 3.251673 8 C 3.059224 2.533897 3.950198 4.242544 4.573605 9 H 2.662943 2.729546 4.242544 4.772151 4.752908 10 H 3.822208 3.251673 4.573605 4.752908 5.055718 11 H 3.822208 3.251673 4.573605 4.752908 5.352487 12 C 3.950198 2.533897 3.059224 2.662943 3.822208 13 H 4.242544 2.729546 2.662943 1.929150 3.401695 14 H 4.573605 3.251673 3.822208 3.401695 4.719799 15 H 4.573605 3.251673 3.822208 3.401695 4.380373 16 H 1.090671 2.201575 3.478143 4.364837 3.760285 17 H 1.099422 2.159127 2.741773 3.760285 3.075947 18 H 1.099422 2.159127 2.741773 3.760285 2.524403 6 7 8 9 10 6 H 0.000000 7 C 3.251673 0.000000 8 C 4.573605 1.513951 0.000000 9 H 4.752908 2.201575 1.090671 0.000000 10 H 5.352487 2.159127 1.099422 1.766673 0.000000 11 H 5.055718 2.159127 1.099422 1.766673 1.757508 12 C 3.822208 1.513951 2.499043 3.478143 2.741773 13 H 3.401695 2.201575 3.478143 4.364837 3.760285 14 H 4.380373 2.159127 2.741773 3.760285 3.075947 15 H 4.719799 2.159127 2.741773 3.760285 2.524403 16 H 3.760285 2.729546 2.662943 1.929150 3.401695 17 H 2.524403 3.251673 3.822208 3.401695 4.719799 18 H 3.075947 3.251673 3.822208 3.401695 4.380373 11 12 13 14 15 11 H 0.000000 12 C 2.741773 0.000000 13 H 3.760285 1.090671 0.000000 14 H 2.524403 1.099422 1.766673 0.000000 15 H 3.075947 1.099422 1.766673 1.757508 0.000000 16 H 3.401695 4.242544 4.772151 4.752908 4.752908 17 H 4.380373 4.573605 4.752908 5.055718 5.352487 18 H 4.719799 4.573605 4.752908 5.352487 5.055718 16 17 18 16 H 0.000000 17 H 1.766673 0.000000 18 H 1.766673 1.757508 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529612 1.249521 0.000000 2 6 0 -0.674777 0.000000 -0.000000 3 6 0 -1.529612 -1.249521 -0.000000 4 1 0 -0.964575 -2.182419 -0.000000 5 1 0 -2.190187 -1.262202 0.878754 6 1 0 -2.190187 -1.262202 -0.878754 7 6 0 0.674777 -0.000000 0.000000 8 6 0 1.529612 1.249521 0.000000 9 1 0 0.964575 2.182419 0.000000 10 1 0 2.190187 1.262202 0.878754 11 1 0 2.190187 1.262202 -0.878754 12 6 0 1.529612 -1.249521 0.000000 13 1 0 0.964575 -2.182419 0.000000 14 1 0 2.190187 -1.262202 -0.878754 15 1 0 2.190187 -1.262202 0.878754 16 1 0 -0.964575 2.182419 0.000000 17 1 0 -2.190187 1.262202 -0.878754 18 1 0 -2.190187 1.262202 0.878754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4639094 2.9401929 1.8535899 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.6376764015 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.92D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535857/Gau-12160.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B2U) (B3U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (AU) (B2U) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B1G) (B3G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=32779348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.856670039 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32756909. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.44D-14 6.67D-09 XBig12= 8.18D+01 7.24D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.44D-14 6.67D-09 XBig12= 2.25D+01 1.61D+00. 15 vectors produced by pass 2 Test12= 1.44D-14 6.67D-09 XBig12= 1.41D+00 2.14D-01. 15 vectors produced by pass 3 Test12= 1.44D-14 6.67D-09 XBig12= 1.60D-02 2.40D-02. 15 vectors produced by pass 4 Test12= 1.44D-14 6.67D-09 XBig12= 1.46D-04 1.99D-03. 15 vectors produced by pass 5 Test12= 1.44D-14 6.67D-09 XBig12= 1.08D-06 2.26D-04. 11 vectors produced by pass 6 Test12= 1.44D-14 6.67D-09 XBig12= 2.63D-09 8.13D-06. 4 vectors produced by pass 7 Test12= 1.44D-14 6.67D-09 XBig12= 5.30D-12 4.65D-07. 2 vectors produced by pass 8 Test12= 1.44D-14 6.67D-09 XBig12= 9.56D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 66.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (AU) (B2U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (B3U) (AG) (B2U) (B3U) (B1G) (B1G) (B2U) (B3U) (AG) (B1U) (B3G) (B3U) (AG) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B1U) (B2G) (B1G) (AG) (B2U) (B1U) (B3U) (B2G) (B3G) (B1G) (AU) (B2U) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2U) (B1G) (B2G) (AG) (B3U) (B2U) (AG) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B1G) (B3G) (B3U) (AG) (AU) (B2G) (AG) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18173 -10.18095 -10.17225 -10.17224 -10.17224 Alpha occ. eigenvalues -- -10.17223 -0.81117 -0.74296 -0.69298 -0.66731 Alpha occ. eigenvalues -- -0.61842 -0.48579 -0.46324 -0.43267 -0.43035 Alpha occ. eigenvalues -- -0.41108 -0.38011 -0.37700 -0.37303 -0.36859 Alpha occ. eigenvalues -- -0.35833 -0.34828 -0.31254 -0.21781 Alpha virt. eigenvalues -- 0.03727 0.09071 0.11754 0.13237 0.13847 Alpha virt. eigenvalues -- 0.16354 0.16609 0.17963 0.18374 0.19305 Alpha virt. eigenvalues -- 0.21180 0.21449 0.23536 0.24324 0.25281 Alpha virt. eigenvalues -- 0.28599 0.36129 0.49423 0.49866 0.50426 Alpha virt. eigenvalues -- 0.52308 0.52436 0.55624 0.56141 0.60315 Alpha virt. eigenvalues -- 0.66557 0.67271 0.69237 0.69692 0.73570 Alpha virt. eigenvalues -- 0.73885 0.76333 0.81904 0.82042 0.82757 Alpha virt. eigenvalues -- 0.84496 0.86819 0.90416 0.90837 0.91151 Alpha virt. eigenvalues -- 0.92632 0.94409 0.95261 0.95962 0.96625 Alpha virt. eigenvalues -- 0.99137 1.00158 1.03418 1.13298 1.22542 Alpha virt. eigenvalues -- 1.25741 1.34208 1.42706 1.43011 1.49815 Alpha virt. eigenvalues -- 1.52262 1.61422 1.77439 1.81169 1.81654 Alpha virt. eigenvalues -- 1.82712 1.88178 1.89293 1.94901 2.00432 Alpha virt. eigenvalues -- 2.01854 2.06992 2.09298 2.12148 2.13489 Alpha virt. eigenvalues -- 2.22943 2.23682 2.24562 2.35056 2.35118 Alpha virt. eigenvalues -- 2.41571 2.43925 2.47599 2.52371 2.54040 Alpha virt. eigenvalues -- 2.59215 2.70345 2.93712 3.09162 4.09419 Alpha virt. eigenvalues -- 4.19453 4.26867 4.32645 4.35541 4.60161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206687 0.354977 -0.099416 0.005510 -0.001646 -0.001646 2 C 0.354977 4.662418 0.354977 -0.024651 -0.033292 -0.033292 3 C -0.099416 0.354977 5.206687 0.358221 0.364456 0.364456 4 H 0.005510 -0.024651 0.358221 0.561055 -0.028059 -0.028059 5 H -0.001646 -0.033292 0.364456 -0.028059 0.586081 -0.038972 6 H -0.001646 -0.033292 0.364456 -0.028059 -0.038972 0.586081 7 C -0.024952 0.753518 -0.024952 -0.005408 -0.001465 -0.001465 8 C -0.029321 -0.024952 0.008466 -0.000061 -0.000162 -0.000162 9 H 0.002503 -0.005408 -0.000061 0.000010 -0.000006 -0.000006 10 H 0.000614 -0.001465 -0.000162 -0.000006 0.000022 -0.000005 11 H 0.000614 -0.001465 -0.000162 -0.000006 -0.000005 0.000022 12 C 0.008466 -0.024952 -0.029321 0.002503 0.000614 0.000614 13 H -0.000061 -0.005408 0.002503 0.008365 -0.000194 -0.000194 14 H -0.000162 -0.001465 0.000614 -0.000194 -0.000039 0.000074 15 H -0.000162 -0.001465 0.000614 -0.000194 0.000074 -0.000039 16 H 0.358221 -0.024651 0.005510 -0.000191 -0.000011 -0.000011 17 H 0.364456 -0.033292 -0.001646 -0.000011 -0.001054 0.005473 18 H 0.364456 -0.033292 -0.001646 -0.000011 0.005473 -0.001054 7 8 9 10 11 12 1 C -0.024952 -0.029321 0.002503 0.000614 0.000614 0.008466 2 C 0.753518 -0.024952 -0.005408 -0.001465 -0.001465 -0.024952 3 C -0.024952 0.008466 -0.000061 -0.000162 -0.000162 -0.029321 4 H -0.005408 -0.000061 0.000010 -0.000006 -0.000006 0.002503 5 H -0.001465 -0.000162 -0.000006 0.000022 -0.000005 0.000614 6 H -0.001465 -0.000162 -0.000006 -0.000005 0.000022 0.000614 7 C 4.662418 0.354977 -0.024651 -0.033292 -0.033292 0.354977 8 C 0.354977 5.206687 0.358221 0.364456 0.364456 -0.099416 9 H -0.024651 0.358221 0.561055 -0.028059 -0.028059 0.005510 10 H -0.033292 0.364456 -0.028059 0.586081 -0.038972 -0.001646 11 H -0.033292 0.364456 -0.028059 -0.038972 0.586081 -0.001646 12 C 0.354977 -0.099416 0.005510 -0.001646 -0.001646 5.206687 13 H -0.024651 0.005510 -0.000191 -0.000011 -0.000011 0.358221 14 H -0.033292 -0.001646 -0.000011 -0.001054 0.005473 0.364456 15 H -0.033292 -0.001646 -0.000011 0.005473 -0.001054 0.364456 16 H -0.005408 0.002503 0.008365 -0.000194 -0.000194 -0.000061 17 H -0.001465 0.000614 -0.000194 -0.000039 0.000074 -0.000162 18 H -0.001465 0.000614 -0.000194 0.000074 -0.000039 -0.000162 13 14 15 16 17 18 1 C -0.000061 -0.000162 -0.000162 0.358221 0.364456 0.364456 2 C -0.005408 -0.001465 -0.001465 -0.024651 -0.033292 -0.033292 3 C 0.002503 0.000614 0.000614 0.005510 -0.001646 -0.001646 4 H 0.008365 -0.000194 -0.000194 -0.000191 -0.000011 -0.000011 5 H -0.000194 -0.000039 0.000074 -0.000011 -0.001054 0.005473 6 H -0.000194 0.000074 -0.000039 -0.000011 0.005473 -0.001054 7 C -0.024651 -0.033292 -0.033292 -0.005408 -0.001465 -0.001465 8 C 0.005510 -0.001646 -0.001646 0.002503 0.000614 0.000614 9 H -0.000191 -0.000011 -0.000011 0.008365 -0.000194 -0.000194 10 H -0.000011 -0.001054 0.005473 -0.000194 -0.000039 0.000074 11 H -0.000011 0.005473 -0.001054 -0.000194 0.000074 -0.000039 12 C 0.358221 0.364456 0.364456 -0.000061 -0.000162 -0.000162 13 H 0.561055 -0.028059 -0.028059 0.000010 -0.000006 -0.000006 14 H -0.028059 0.586081 -0.038972 -0.000006 0.000022 -0.000005 15 H -0.028059 -0.038972 0.586081 -0.000006 -0.000005 0.000022 16 H 0.000010 -0.000006 -0.000006 0.561055 -0.028059 -0.028059 17 H -0.000006 0.000022 -0.000005 -0.028059 0.586081 -0.038972 18 H -0.000006 -0.000005 0.000022 -0.028059 -0.038972 0.586081 Mulliken charges: 1 1 C -0.509137 2 C 0.123158 3 C -0.509137 4 H 0.151186 5 H 0.148186 6 H 0.148186 7 C 0.123158 8 C -0.509137 9 H 0.151186 10 H 0.148186 11 H 0.148186 12 C -0.509137 13 H 0.151186 14 H 0.148186 15 H 0.148186 16 H 0.151186 17 H 0.148186 18 H 0.148186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061579 2 C 0.123158 3 C -0.061579 7 C 0.123158 8 C -0.061579 12 C -0.061579 APT charges: 1 1 C 0.070009 2 C 0.046589 3 C 0.070009 4 H -0.012832 5 H -0.040236 6 H -0.040236 7 C 0.046589 8 C 0.070009 9 H -0.012832 10 H -0.040236 11 H -0.040236 12 C 0.070009 13 H -0.012832 14 H -0.040236 15 H -0.040236 16 H -0.012832 17 H -0.040236 18 H -0.040236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023295 2 C 0.046589 3 C -0.023295 7 C 0.046589 8 C -0.023295 12 C -0.023295 Electronic spatial extent (au): = 727.5784 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= -38.5570 YY= -39.1304 ZZ= -40.3886 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8016 YY= 0.2282 ZZ= -1.0299 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 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= -554.1564 YYYY= -376.9038 ZZZZ= -68.8630 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -162.1683 XXZZ= -96.2112 YYZZ= -76.5972 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.406376764015D+02 E-N=-1.025784979825D+03 KE= 2.334294844397D+02 Symmetry AG KE= 7.388588614422D+01 Symmetry B1G KE= 3.971452364323D+01 Symmetry B2G KE= 1.830162315434D+00 Symmetry B3G KE= 2.016163604127D+00 Symmetry AU KE= 2.056342233954D+00 Symmetry B1U KE= 4.050268243498D+00 Symmetry B2U KE= 3.872969057623D+01 Symmetry B3U KE= 7.114644767904D+01 Exact polarizability: 87.219 0.000 63.456 -0.000 0.000 47.454 Approx polarizability: 122.797 0.000 81.093 -0.000 -0.000 68.119 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0011 0.0011 3.2987 6.8116 10.0556 Low frequencies --- 69.2002 95.0139 131.4931 Diagonal vibrational polarizability: 1.3110961 0.5980110 4.1992862 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU B3G B1U Frequencies -- 69.2002 94.9850 131.4931 Red. masses -- 1.0899 1.0290 1.0577 Frc consts -- 0.0031 0.0055 0.0108 IR Inten -- 0.0000 0.0000 1.7209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 -0.00 -0.00 0.02 0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 3 6 -0.00 -0.00 0.04 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 4 1 0.00 -0.00 0.34 -0.00 -0.00 0.25 0.00 -0.00 0.25 5 1 -0.17 0.17 -0.09 -0.21 0.13 -0.18 -0.22 0.11 -0.18 6 1 0.17 -0.17 -0.09 0.21 -0.13 -0.18 0.22 -0.11 -0.18 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 8 6 0.00 0.00 0.04 -0.00 0.00 0.02 0.00 0.00 -0.01 9 1 -0.00 0.00 0.34 -0.00 -0.00 -0.25 -0.00 0.00 0.25 10 1 0.17 -0.17 -0.09 -0.21 0.13 0.18 0.22 -0.11 -0.18 11 1 -0.17 0.17 -0.09 0.21 -0.13 0.18 -0.22 0.11 -0.18 12 6 0.00 -0.00 -0.04 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 13 1 -0.00 -0.00 -0.34 -0.00 0.00 0.25 0.00 0.00 0.25 14 1 0.17 0.17 0.09 -0.21 -0.13 -0.18 -0.22 -0.11 -0.18 15 1 -0.17 -0.17 0.09 0.21 0.13 -0.18 0.22 0.11 -0.18 16 1 0.00 0.00 -0.34 -0.00 0.00 -0.25 -0.00 -0.00 0.25 17 1 -0.17 -0.17 0.09 -0.21 -0.13 0.18 0.22 0.11 -0.18 18 1 0.17 0.17 0.09 0.21 0.13 0.18 -0.22 -0.11 -0.18 4 5 6 AU B2G B1U Frequencies -- 153.7996 174.0986 342.4563 Red. masses -- 2.0432 1.0490 2.1712 Frc consts -- 0.0285 0.0187 0.1500 IR Inten -- 0.0000 0.0000 3.8153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.15 0.00 0.00 0.03 -0.00 0.00 -0.06 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.21 3 6 -0.00 0.00 -0.15 -0.00 0.00 0.03 0.00 0.00 -0.06 4 1 -0.00 -0.00 -0.07 -0.00 -0.00 0.32 0.00 0.00 -0.29 5 1 -0.17 -0.02 -0.28 -0.20 0.15 -0.12 -0.05 -0.24 -0.10 6 1 0.17 0.02 -0.28 0.20 -0.15 -0.12 0.05 0.24 -0.10 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.21 8 6 0.00 -0.00 -0.15 -0.00 0.00 -0.03 -0.00 -0.00 -0.06 9 1 0.00 0.00 -0.07 -0.00 -0.00 -0.32 -0.00 -0.00 -0.29 10 1 0.17 0.02 -0.28 -0.20 0.15 0.12 0.05 0.24 -0.10 11 1 -0.17 -0.02 -0.28 0.20 -0.15 0.12 -0.05 -0.24 -0.10 12 6 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 -0.00 -0.06 13 1 0.00 0.00 0.07 0.00 -0.00 -0.32 0.00 -0.00 -0.29 14 1 0.17 -0.02 0.28 0.20 0.15 0.12 -0.05 0.24 -0.10 15 1 -0.17 0.02 0.28 -0.20 -0.15 0.12 0.05 -0.24 -0.10 16 1 -0.00 -0.00 0.07 0.00 -0.00 0.32 -0.00 0.00 -0.29 17 1 -0.17 0.02 0.28 0.20 0.15 -0.12 0.05 -0.24 -0.10 18 1 0.17 -0.02 0.28 -0.20 -0.15 -0.12 -0.05 0.24 -0.10 7 8 9 B2U B3U AG Frequencies -- 345.2798 414.7026 421.4561 Red. masses -- 2.8715 2.1063 2.4292 Frc consts -- 0.2017 0.2134 0.2542 IR Inten -- 0.0523 0.8304 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.03 -0.00 -0.03 -0.13 -0.00 0.15 0.09 0.00 2 6 0.00 -0.10 -0.00 0.13 0.00 -0.00 0.01 0.00 0.00 3 6 -0.19 0.03 -0.00 -0.03 0.13 0.00 0.15 -0.09 -0.00 4 1 -0.31 -0.05 -0.00 -0.25 -0.01 -0.00 0.28 -0.00 -0.00 5 1 -0.19 0.14 0.00 -0.04 0.28 -0.00 0.16 -0.21 0.00 6 1 -0.19 0.14 -0.00 -0.04 0.28 0.00 0.16 -0.21 -0.00 7 6 0.00 -0.10 0.00 0.13 0.00 0.00 -0.01 -0.00 0.00 8 6 -0.19 0.03 0.00 -0.03 0.13 -0.00 -0.15 0.09 -0.00 9 1 -0.31 -0.05 0.00 -0.25 -0.01 0.00 -0.28 0.00 -0.00 10 1 -0.19 0.14 -0.00 -0.04 0.28 0.00 -0.16 0.21 0.00 11 1 -0.19 0.14 0.00 -0.04 0.28 -0.00 -0.16 0.21 -0.00 12 6 0.19 0.03 0.00 -0.03 -0.13 0.00 -0.15 -0.09 0.00 13 1 0.31 -0.05 0.00 -0.25 0.01 -0.00 -0.28 -0.00 0.00 14 1 0.19 0.14 -0.00 -0.04 -0.28 -0.00 -0.16 -0.21 -0.00 15 1 0.19 0.14 0.00 -0.04 -0.28 0.00 -0.16 -0.21 0.00 16 1 0.31 -0.05 -0.00 -0.25 0.01 0.00 0.28 0.00 0.00 17 1 0.19 0.14 0.00 -0.04 -0.28 0.00 0.16 0.21 -0.00 18 1 0.19 0.14 -0.00 -0.04 -0.28 -0.00 0.16 0.21 0.00 10 11 12 B1G B2G AG Frequencies -- 491.9068 521.8952 691.5271 Red. masses -- 3.0477 2.5313 3.4371 Frc consts -- 0.4345 0.4062 0.9684 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.13 0.00 0.00 -0.00 -0.00 -0.14 0.19 0.00 2 6 -0.00 0.14 -0.00 0.00 -0.00 0.26 -0.06 -0.00 -0.00 3 6 0.14 0.13 0.00 -0.00 0.00 -0.00 -0.14 -0.19 -0.00 4 1 0.32 0.24 0.00 -0.00 0.00 -0.18 -0.04 -0.13 -0.00 5 1 0.15 -0.00 0.00 -0.15 -0.23 -0.13 -0.13 -0.27 0.01 6 1 0.15 -0.00 -0.00 0.15 0.23 -0.13 -0.13 -0.27 -0.01 7 6 0.00 -0.14 -0.00 0.00 -0.00 -0.26 0.06 0.00 -0.00 8 6 -0.14 -0.13 0.00 -0.00 0.00 0.00 0.14 0.19 -0.00 9 1 -0.32 -0.24 0.00 -0.00 0.00 0.18 0.04 0.13 -0.00 10 1 -0.15 0.00 0.00 -0.15 -0.23 0.13 0.13 0.27 0.01 11 1 -0.15 0.00 -0.00 0.15 0.23 0.13 0.13 0.27 -0.01 12 6 0.14 -0.13 0.00 0.00 -0.00 0.00 0.14 -0.19 0.00 13 1 0.32 -0.24 0.00 0.00 0.00 0.18 0.04 -0.13 0.00 14 1 0.15 0.00 0.00 0.15 -0.23 0.13 0.13 -0.27 -0.01 15 1 0.15 0.00 -0.00 -0.15 0.23 0.13 0.13 -0.27 0.01 16 1 -0.32 0.24 0.00 0.00 0.00 -0.18 -0.04 0.13 0.00 17 1 -0.15 -0.00 0.00 0.15 -0.23 -0.13 -0.13 0.27 -0.01 18 1 -0.15 -0.00 -0.00 -0.15 0.23 -0.13 -0.13 0.27 0.01 13 14 15 B3U B1G B3G Frequencies -- 904.3581 957.8807 970.9550 Red. masses -- 2.4637 1.4290 1.2112 Frc consts -- 1.1872 0.7725 0.6728 IR Inten -- 1.9912 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.00 0.09 -0.01 -0.00 -0.00 0.00 0.07 2 6 0.14 -0.00 0.00 -0.00 0.06 0.00 0.00 -0.00 -0.00 3 6 -0.04 -0.15 0.00 -0.09 -0.01 -0.00 0.00 -0.00 -0.07 4 1 -0.32 -0.33 -0.00 0.24 0.19 -0.00 -0.00 -0.00 0.16 5 1 -0.06 0.02 -0.01 -0.04 -0.26 0.03 0.21 0.24 0.10 6 1 -0.06 0.02 0.01 -0.04 -0.26 -0.03 -0.21 -0.24 0.10 7 6 0.14 -0.00 -0.00 0.00 -0.06 0.00 0.00 -0.00 0.00 8 6 -0.04 -0.15 -0.00 0.09 0.01 -0.00 0.00 -0.00 0.07 9 1 -0.32 -0.33 0.00 -0.24 -0.19 -0.00 -0.00 -0.00 -0.16 10 1 -0.06 0.02 0.01 0.04 0.26 0.03 0.21 0.24 -0.10 11 1 -0.06 0.02 -0.01 0.04 0.26 -0.03 -0.21 -0.24 -0.10 12 6 -0.04 0.15 0.00 -0.09 0.01 -0.00 -0.00 0.00 -0.07 13 1 -0.32 0.33 -0.00 0.24 -0.19 -0.00 -0.00 0.00 0.16 14 1 -0.06 -0.02 -0.01 -0.04 0.26 0.03 0.21 -0.24 0.10 15 1 -0.06 -0.02 0.01 -0.04 0.26 -0.03 -0.21 0.24 0.10 16 1 -0.32 0.33 0.00 -0.24 0.19 -0.00 -0.00 0.00 -0.16 17 1 -0.06 -0.02 0.01 0.04 -0.26 0.03 0.21 -0.24 -0.10 18 1 -0.06 -0.02 -0.01 0.04 -0.26 -0.03 -0.21 0.24 -0.10 16 17 18 B2U AU AG Frequencies -- 987.6070 1035.3973 1068.5993 Red. masses -- 1.3504 1.2866 1.3626 Frc consts -- 0.7760 0.8127 0.9167 IR Inten -- 1.0331 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.00 -0.00 -0.00 0.08 -0.05 -0.07 -0.00 2 6 -0.00 -0.06 0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 3 6 0.08 -0.00 0.00 -0.00 0.00 -0.08 -0.05 0.07 0.00 4 1 -0.23 -0.19 -0.00 0.00 0.00 0.16 0.29 0.27 -0.00 5 1 0.03 0.27 -0.03 0.22 0.23 0.09 0.00 -0.20 0.03 6 1 0.03 0.27 0.03 -0.22 -0.23 0.09 0.00 -0.20 -0.03 7 6 -0.00 -0.06 -0.00 0.00 0.00 0.00 0.04 -0.00 -0.00 8 6 0.08 -0.00 -0.00 0.00 -0.00 -0.08 0.05 -0.07 0.00 9 1 -0.23 -0.19 0.00 -0.00 -0.00 0.16 -0.29 -0.27 -0.00 10 1 0.03 0.27 0.03 -0.22 -0.23 0.09 -0.00 0.20 0.03 11 1 0.03 0.27 -0.03 0.22 0.23 0.09 -0.00 0.20 -0.03 12 6 -0.08 -0.00 0.00 0.00 0.00 0.08 0.05 0.07 -0.00 13 1 0.23 -0.19 -0.00 -0.00 0.00 -0.16 -0.29 0.27 0.00 14 1 -0.03 0.27 0.03 -0.22 0.23 -0.09 -0.00 -0.20 -0.03 15 1 -0.03 0.27 -0.03 0.22 -0.23 -0.09 -0.00 -0.20 0.03 16 1 0.23 -0.19 0.00 0.00 -0.00 -0.16 0.29 -0.27 0.00 17 1 -0.03 0.27 -0.03 0.22 -0.23 -0.09 0.00 0.20 -0.03 18 1 -0.03 0.27 0.03 -0.22 0.23 -0.09 0.00 0.20 0.03 19 20 21 B2G B1U B2U Frequencies -- 1109.3829 1122.7432 1166.9956 Red. masses -- 1.7274 1.5503 3.8083 Frc consts -- 1.2526 1.1514 3.0558 IR Inten -- 0.0000 0.4183 4.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 -0.00 -0.00 -0.08 0.03 -0.13 0.00 2 6 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.30 -0.00 3 6 -0.00 -0.00 -0.08 0.00 0.00 -0.08 -0.03 -0.13 0.00 4 1 -0.00 -0.00 0.18 -0.00 0.00 0.18 -0.28 -0.29 -0.00 5 1 0.22 0.21 0.09 0.22 0.21 0.09 -0.10 0.03 -0.04 6 1 -0.22 -0.21 0.09 -0.22 -0.21 0.09 -0.10 0.03 0.04 7 6 0.00 0.00 -0.14 -0.00 -0.00 0.10 0.00 0.30 0.00 8 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.08 -0.03 -0.13 -0.00 9 1 -0.00 -0.00 -0.18 0.00 -0.00 0.18 -0.28 -0.29 0.00 10 1 0.22 0.21 -0.09 -0.22 -0.21 0.09 -0.10 0.03 0.04 11 1 -0.22 -0.21 -0.09 0.22 0.21 0.09 -0.10 0.03 -0.04 12 6 0.00 -0.00 0.08 0.00 0.00 -0.08 0.03 -0.13 -0.00 13 1 0.00 -0.00 -0.18 -0.00 0.00 0.18 0.28 -0.29 0.00 14 1 -0.22 0.21 -0.09 0.22 -0.21 0.09 0.10 0.03 0.04 15 1 0.22 -0.21 -0.09 -0.22 0.21 0.09 0.10 0.03 -0.04 16 1 0.00 -0.00 0.18 0.00 -0.00 0.18 0.28 -0.29 -0.00 17 1 -0.22 0.21 0.09 -0.22 0.21 0.09 0.10 0.03 -0.04 18 1 0.22 -0.21 0.09 0.22 -0.21 0.09 0.10 0.03 0.04 22 23 24 B3U B1G B1G Frequencies -- 1209.1289 1285.8424 1432.6311 Red. masses -- 2.0333 3.4086 1.3660 Frc consts -- 1.7514 3.3205 1.6519 IR Inten -- 30.4290 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.00 -0.02 -0.07 0.00 0.04 -0.07 -0.00 2 6 0.16 -0.00 -0.00 0.00 0.31 -0.00 0.00 0.06 -0.00 3 6 -0.10 0.03 -0.00 0.02 -0.07 0.00 -0.04 -0.07 -0.00 4 1 0.20 0.19 0.00 -0.30 -0.28 -0.00 0.23 0.10 0.00 5 1 -0.01 -0.27 0.05 -0.08 -0.05 -0.07 0.10 0.26 0.10 6 1 -0.01 -0.27 -0.05 -0.08 -0.05 0.07 0.10 0.26 -0.10 7 6 0.16 -0.00 0.00 -0.00 -0.31 -0.00 -0.00 -0.06 -0.00 8 6 -0.10 0.03 0.00 -0.02 0.07 0.00 0.04 0.07 -0.00 9 1 0.20 0.19 -0.00 0.30 0.28 -0.00 -0.23 -0.10 0.00 10 1 -0.01 -0.27 -0.05 0.08 0.05 -0.07 -0.10 -0.26 0.10 11 1 -0.01 -0.27 0.05 0.08 0.05 0.07 -0.10 -0.26 -0.10 12 6 -0.10 -0.03 -0.00 0.02 0.07 0.00 -0.04 0.07 -0.00 13 1 0.20 -0.19 -0.00 -0.30 0.28 -0.00 0.23 -0.10 0.00 14 1 -0.01 0.27 0.05 -0.08 0.05 -0.07 0.10 -0.26 0.10 15 1 -0.01 0.27 -0.05 -0.08 0.05 0.07 0.10 -0.26 -0.10 16 1 0.20 -0.19 0.00 0.30 -0.28 -0.00 -0.23 0.10 0.00 17 1 -0.01 0.27 -0.05 0.08 -0.05 -0.07 -0.10 0.26 0.10 18 1 -0.01 0.27 0.05 0.08 -0.05 0.07 -0.10 0.26 -0.10 25 26 27 B3U B2U AG Frequencies -- 1438.5710 1445.0799 1462.9408 Red. masses -- 1.2479 1.2134 1.2001 Frc consts -- 1.5216 1.4929 1.5133 IR Inten -- 0.0283 2.7343 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.00 0.04 -0.05 0.00 -0.05 0.05 0.00 2 6 0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 3 6 -0.05 -0.06 -0.00 -0.04 -0.05 0.00 -0.05 -0.05 -0.00 4 1 0.25 0.13 0.00 0.20 0.11 -0.00 0.19 0.10 0.00 5 1 0.12 0.24 0.11 0.17 0.21 0.15 0.19 0.19 0.16 6 1 0.12 0.24 -0.11 0.17 0.21 -0.15 0.19 0.19 -0.16 7 6 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 8 6 -0.05 -0.06 0.00 -0.04 -0.05 -0.00 0.05 0.05 -0.00 9 1 0.25 0.13 -0.00 0.20 0.11 0.00 -0.19 -0.10 0.00 10 1 0.12 0.24 -0.11 0.17 0.21 -0.15 -0.19 -0.19 0.16 11 1 0.12 0.24 0.11 0.17 0.21 0.15 -0.19 -0.19 -0.16 12 6 -0.05 0.06 -0.00 0.04 -0.05 -0.00 0.05 -0.05 0.00 13 1 0.25 -0.13 0.00 -0.20 0.11 0.00 -0.19 0.10 -0.00 14 1 0.12 -0.24 0.11 -0.17 0.21 -0.15 -0.19 0.19 -0.16 15 1 0.12 -0.24 -0.11 -0.17 0.21 0.15 -0.19 0.19 0.16 16 1 0.25 -0.13 -0.00 -0.20 0.11 -0.00 0.19 -0.10 -0.00 17 1 0.12 -0.24 -0.11 -0.17 0.21 0.15 0.19 -0.19 -0.16 18 1 0.12 -0.24 0.11 -0.17 0.21 -0.15 0.19 -0.19 0.16 28 29 30 AU B1G B3G Frequencies -- 1502.0917 1507.3353 1510.0060 Red. masses -- 1.0429 1.0475 1.0473 Frc consts -- 1.3864 1.4022 1.4070 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.02 0.02 -0.00 0.00 -0.00 0.03 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.03 -0.02 0.02 -0.00 0.00 0.00 -0.03 4 1 -0.00 -0.00 0.35 -0.16 -0.08 0.00 -0.00 -0.00 0.36 5 1 0.06 -0.24 0.03 0.25 -0.08 0.20 0.06 -0.23 0.03 6 1 -0.06 0.24 0.03 0.25 -0.08 -0.20 -0.06 0.23 0.03 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.03 0.02 -0.02 -0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.35 0.16 0.08 0.00 -0.00 -0.00 -0.36 10 1 -0.06 0.24 0.03 -0.25 0.08 0.20 0.06 -0.23 -0.03 11 1 0.06 -0.24 0.03 -0.25 0.08 -0.20 -0.06 0.23 -0.03 12 6 -0.00 0.00 0.03 -0.02 -0.02 -0.00 0.00 -0.00 -0.03 13 1 0.00 -0.00 -0.35 -0.16 0.08 0.00 -0.00 0.00 0.36 14 1 -0.06 -0.24 -0.03 0.25 0.08 0.20 0.06 0.23 0.03 15 1 0.06 0.24 -0.03 0.25 0.08 -0.20 -0.06 -0.23 0.03 16 1 -0.00 0.00 -0.35 0.16 -0.08 0.00 -0.00 0.00 -0.36 17 1 0.06 0.24 -0.03 -0.25 -0.08 0.20 0.06 0.23 -0.03 18 1 -0.06 -0.24 -0.03 -0.25 -0.08 -0.20 -0.06 -0.23 -0.03 31 32 33 B2G B3U B1U Frequencies -- 1522.4842 1525.8291 1528.8054 Red. masses -- 1.0439 1.0509 1.0410 Frc consts -- 1.4256 1.4415 1.4335 IR Inten -- 0.0000 0.9246 25.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 2 6 0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.02 3 6 -0.00 0.00 -0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.02 4 1 -0.00 -0.00 0.35 -0.18 -0.09 0.00 0.00 0.00 0.35 5 1 0.06 -0.25 0.02 0.25 -0.07 0.19 0.05 -0.24 0.02 6 1 -0.06 0.25 0.02 0.25 -0.07 -0.19 -0.05 0.24 0.02 7 6 0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.02 8 6 -0.00 0.00 0.03 -0.01 0.02 0.00 -0.00 0.00 -0.02 9 1 -0.00 -0.00 -0.35 -0.18 -0.09 -0.00 -0.00 -0.00 0.35 10 1 0.06 -0.25 -0.02 0.25 -0.07 -0.19 -0.05 0.24 0.02 11 1 -0.06 0.25 -0.02 0.25 -0.07 0.19 0.05 -0.24 0.02 12 6 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.02 13 1 0.00 -0.00 -0.35 -0.18 0.09 -0.00 0.00 -0.00 0.35 14 1 -0.06 -0.25 -0.02 0.25 0.07 0.19 0.05 0.24 0.02 15 1 0.06 0.25 -0.02 0.25 0.07 -0.19 -0.05 -0.24 0.02 16 1 0.00 -0.00 0.35 -0.18 0.09 0.00 -0.00 0.00 0.35 17 1 -0.06 -0.25 0.02 0.25 0.07 -0.19 -0.05 -0.24 0.02 18 1 0.06 0.25 0.02 0.25 0.07 0.19 0.05 0.24 0.02 34 35 36 B2U AG AG Frequencies -- 1533.0654 1535.0553 1750.0790 Red. masses -- 1.0563 1.1162 5.8478 Frc consts -- 1.4627 1.5496 10.5525 IR Inten -- 12.6279 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.02 0.03 0.00 -0.04 0.02 0.00 2 6 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.46 -0.00 -0.00 3 6 0.01 -0.03 -0.00 0.02 -0.03 -0.00 -0.04 -0.02 0.00 4 1 0.23 0.12 0.00 0.24 0.12 0.00 0.19 0.12 -0.00 5 1 -0.22 0.13 -0.17 -0.20 0.16 -0.15 -0.16 -0.08 -0.11 6 1 -0.22 0.13 0.17 -0.20 0.16 0.15 -0.16 -0.08 0.11 7 6 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.46 0.00 -0.00 8 6 0.01 -0.03 0.00 -0.02 0.03 -0.00 0.04 0.02 0.00 9 1 0.23 0.12 -0.00 -0.24 -0.12 0.00 -0.19 -0.12 -0.00 10 1 -0.22 0.13 0.17 0.20 -0.16 -0.15 0.16 0.08 -0.11 11 1 -0.22 0.13 -0.17 0.20 -0.16 0.15 0.16 0.08 0.11 12 6 -0.01 -0.03 0.00 -0.02 -0.03 0.00 0.04 -0.02 0.00 13 1 -0.23 0.12 -0.00 -0.24 0.12 -0.00 -0.19 0.12 -0.00 14 1 0.22 0.13 0.17 0.20 0.16 0.15 0.16 -0.08 0.11 15 1 0.22 0.13 -0.17 0.20 0.16 -0.15 0.16 -0.08 -0.11 16 1 -0.23 0.12 0.00 0.24 -0.12 -0.00 0.19 -0.12 -0.00 17 1 0.22 0.13 -0.17 -0.20 -0.16 0.15 -0.16 0.08 0.11 18 1 0.22 0.13 0.17 -0.20 -0.16 -0.15 -0.16 0.08 -0.11 37 38 39 B1G B2U B3U Frequencies -- 3021.5436 3023.8493 3027.3194 Red. masses -- 1.0429 1.0449 1.0430 Frc consts -- 5.6097 5.6292 5.6318 IR Inten -- 0.0000 25.6332 156.1869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 0.01 -0.00 0.03 0.01 0.00 0.03 0.01 -0.00 4 1 0.07 -0.11 0.00 0.07 -0.09 0.00 0.08 -0.12 -0.00 5 1 -0.20 0.00 0.28 -0.20 0.00 0.28 -0.20 0.00 0.28 6 1 -0.20 0.00 -0.28 -0.20 0.00 -0.28 -0.20 0.00 -0.28 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.03 -0.01 -0.00 0.03 0.01 -0.00 0.03 0.01 0.00 9 1 -0.07 0.11 0.00 0.07 -0.09 -0.00 0.08 -0.12 0.00 10 1 0.20 -0.00 0.28 -0.20 0.00 -0.28 -0.20 0.00 -0.28 11 1 0.20 -0.00 -0.28 -0.20 0.00 0.28 -0.20 0.00 0.28 12 6 0.03 -0.01 -0.00 -0.03 0.01 -0.00 0.03 -0.01 -0.00 13 1 0.07 0.11 0.00 -0.07 -0.09 -0.00 0.08 0.12 -0.00 14 1 -0.20 -0.00 0.28 0.20 0.00 -0.28 -0.20 -0.00 0.28 15 1 -0.20 -0.00 -0.28 0.20 0.00 0.28 -0.20 -0.00 -0.28 16 1 -0.07 -0.11 0.00 -0.07 -0.09 0.00 0.08 0.12 0.00 17 1 0.20 0.00 0.28 0.20 0.00 0.28 -0.20 -0.00 -0.28 18 1 0.20 0.00 -0.28 0.20 0.00 -0.28 -0.20 -0.00 0.28 40 41 42 AG AU B3G Frequencies -- 3032.5537 3060.6010 3061.6284 Red. masses -- 1.0454 1.0997 1.0996 Frc consts -- 5.6643 6.0694 6.0726 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 0.00 0.00 0.05 -0.00 -0.00 0.05 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.03 0.01 0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.05 4 1 0.06 -0.09 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 5 1 -0.20 -0.00 0.28 -0.22 0.00 0.28 -0.22 0.00 0.28 6 1 -0.20 -0.00 -0.28 0.22 -0.00 0.28 0.22 -0.00 0.28 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.01 0.00 -0.00 0.00 -0.05 -0.00 0.00 0.05 9 1 -0.06 0.09 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 10 1 0.20 0.00 0.28 0.22 -0.00 0.28 -0.22 0.00 -0.28 11 1 0.20 0.00 -0.28 -0.22 0.00 0.28 0.22 -0.00 -0.28 12 6 -0.03 0.01 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.05 13 1 -0.06 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.20 -0.00 -0.28 0.22 0.00 -0.28 -0.22 -0.00 0.28 15 1 0.20 -0.00 0.28 -0.22 -0.00 -0.28 0.22 0.00 0.28 16 1 0.06 0.09 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 17 1 -0.20 0.00 -0.28 -0.22 -0.00 -0.28 -0.22 -0.00 -0.28 18 1 -0.20 0.00 0.28 0.22 0.00 -0.28 0.22 0.00 -0.28 43 44 45 B2G B1U B1G Frequencies -- 3065.1560 3065.2356 3148.5738 Red. masses -- 1.0991 1.0991 1.0957 Frc consts -- 6.0841 6.0845 6.3997 IR Inten -- 0.0000 121.3223 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.00 0.00 -0.05 -0.03 -0.03 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.05 -0.00 0.00 -0.05 0.03 -0.03 -0.00 4 1 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.26 0.41 -0.00 5 1 -0.22 -0.00 0.28 -0.22 -0.00 0.28 -0.05 -0.01 0.07 6 1 0.22 0.00 0.28 0.22 0.00 0.28 -0.05 -0.01 -0.07 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.05 0.00 -0.00 -0.05 -0.03 0.03 -0.00 9 1 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.26 -0.41 -0.00 10 1 -0.22 -0.00 -0.28 0.22 0.00 0.28 0.05 0.01 0.07 11 1 0.22 0.00 -0.28 -0.22 -0.00 0.28 0.05 0.01 -0.07 12 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.05 0.03 0.03 -0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.26 -0.41 -0.00 14 1 0.22 -0.00 -0.28 -0.22 0.00 0.28 -0.05 0.01 0.07 15 1 -0.22 0.00 -0.28 0.22 -0.00 0.28 -0.05 0.01 -0.07 16 1 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.26 0.41 -0.00 17 1 0.22 -0.00 0.28 0.22 -0.00 0.28 0.05 -0.01 0.07 18 1 -0.22 0.00 0.28 -0.22 0.00 0.28 0.05 -0.01 -0.07 46 47 48 B3U B2U AG Frequencies -- 3149.6830 3169.6906 3169.9313 Red. masses -- 1.0954 1.0895 1.0894 Frc consts -- 6.4023 6.4494 6.4500 IR Inten -- 31.6410 77.4806 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.03 -0.03 0.00 0.03 0.03 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.03 -0.00 0.03 -0.03 0.00 0.03 -0.03 0.00 4 1 -0.26 0.41 -0.00 -0.26 0.41 -0.00 -0.26 0.41 0.00 5 1 -0.05 -0.01 0.08 -0.04 -0.01 0.06 -0.04 -0.01 0.06 6 1 -0.05 -0.01 -0.08 -0.04 -0.01 -0.06 -0.04 -0.01 -0.06 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.03 -0.03 0.00 0.03 -0.03 -0.00 -0.03 0.03 0.00 9 1 -0.26 0.41 0.00 -0.26 0.41 0.00 0.26 -0.41 0.00 10 1 -0.05 -0.01 -0.08 -0.04 -0.01 -0.06 0.04 0.01 0.06 11 1 -0.05 -0.01 0.08 -0.04 -0.01 0.06 0.04 0.01 -0.06 12 6 0.03 0.03 -0.00 -0.03 -0.03 -0.00 -0.03 -0.03 -0.00 13 1 -0.26 -0.41 -0.00 0.26 0.41 0.00 0.26 0.41 -0.00 14 1 -0.05 0.01 0.08 0.04 -0.01 -0.06 0.04 -0.01 -0.06 15 1 -0.05 0.01 -0.08 0.04 -0.01 0.06 0.04 -0.01 0.06 16 1 -0.26 -0.41 0.00 0.26 0.41 -0.00 -0.26 -0.41 -0.00 17 1 -0.05 0.01 -0.08 0.04 -0.01 0.06 -0.04 0.01 -0.06 18 1 -0.05 0.01 0.08 0.04 -0.01 -0.06 -0.04 0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 404.296106 613.817282 973.646412 X 1.000000 -0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 0.21423 0.14111 0.08896 Rotational constants (GHZ): 4.46391 2.94019 1.85359 Zero-point vibrational energy 432817.5 (Joules/Mol) 103.44586 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.56 136.66 189.19 221.28 250.49 (Kelvin) 492.72 496.78 596.66 606.38 707.74 750.89 994.95 1301.17 1378.18 1396.99 1420.95 1489.71 1537.48 1596.15 1615.38 1679.05 1739.67 1850.04 2061.24 2069.78 2079.15 2104.85 2161.17 2168.72 2172.56 2190.52 2195.33 2199.61 2205.74 2208.60 2517.97 4347.33 4350.64 4355.64 4363.17 4403.52 4405.00 4410.08 4410.19 4530.10 4531.69 4560.48 4560.82 Zero-point correction= 0.164851 (Hartree/Particle) Thermal correction to Energy= 0.173407 Thermal correction to Enthalpy= 0.174352 Thermal correction to Gibbs Free Energy= 0.133551 Sum of electronic and zero-point Energies= -235.691819 Sum of electronic and thermal Energies= -235.683263 Sum of electronic and thermal Enthalpies= -235.682318 Sum of electronic and thermal Free Energies= -235.723119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.815 29.367 85.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 24.227 Vibrational 107.037 23.406 22.443 Vibration 1 0.598 1.969 4.176 Vibration 2 0.603 1.953 3.555 Vibration 3 0.612 1.922 2.924 Vibration 4 0.619 1.898 2.625 Vibration 5 0.627 1.874 2.391 Vibration 6 0.722 1.591 1.201 Vibration 7 0.724 1.585 1.188 Vibration 8 0.778 1.438 0.910 Vibration 9 0.784 1.424 0.887 Vibration 10 0.848 1.268 0.679 Vibration 11 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.372231D-61 -61.429187 -141.445931 Total V=0 0.249550D+15 14.397158 33.150680 Vib (Bot) 0.279162D-73 -73.554143 -169.364674 Vib (Bot) 1 0.298070D+01 0.474318 1.092158 Vib (Bot) 2 0.216267D+01 0.334991 0.771345 Vib (Bot) 3 0.154980D+01 0.190276 0.438128 Vib (Bot) 4 0.131693D+01 0.119564 0.275306 Vib (Bot) 5 0.115597D+01 0.062948 0.144943 Vib (Bot) 6 0.541371D+00 -0.266505 -0.613651 Vib (Bot) 7 0.535976D+00 -0.270854 -0.623665 Vib (Bot) 8 0.425118D+00 -0.371491 -0.855389 Vib (Bot) 9 0.416161D+00 -0.380739 -0.876683 Vib (Bot) 10 0.336506D+00 -0.473007 -1.089139 Vib (Bot) 11 0.308746D+00 -0.510399 -1.175237 Vib (V=0) 0.187155D+03 2.272201 5.231937 Vib (V=0) 1 0.352234D+01 0.546832 1.259127 Vib (V=0) 2 0.271972D+01 0.434524 1.000529 Vib (V=0) 3 0.212846D+01 0.328066 0.755400 Vib (V=0) 4 0.190866D+01 0.280728 0.646400 Vib (V=0) 5 0.175947D+01 0.245383 0.565015 Vib (V=0) 6 0.123694D+01 0.092349 0.212642 Vib (V=0) 7 0.123299D+01 0.090959 0.209440 Vib (V=0) 8 0.115630D+01 0.063069 0.145222 Vib (V=0) 9 0.115053D+01 0.060898 0.140223 Vib (V=0) 10 0.110269D+01 0.042454 0.097753 Vib (V=0) 11 0.108764D+01 0.036486 0.084013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.439902D+05 4.643356 10.691721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009776 -0.000000000 -0.000002768 2 6 -0.000028952 0.000000000 0.000016715 3 6 0.000007285 -0.000000000 -0.000007082 4 1 -0.000009109 0.000000000 0.000000522 5 1 -0.000002869 -0.000000734 -0.000001399 6 1 -0.000002869 0.000000734 -0.000001399 7 6 0.000028952 -0.000000000 -0.000016715 8 6 -0.000007285 -0.000000000 0.000007082 9 1 0.000009109 -0.000000000 -0.000000522 10 1 0.000002869 -0.000000734 0.000001399 11 1 0.000002869 0.000000734 0.000001399 12 6 -0.000009776 -0.000000000 0.000002768 13 1 0.000005006 0.000000000 -0.000007627 14 1 0.000000223 0.000000734 -0.000003184 15 1 0.000000223 -0.000000734 -0.000003184 16 1 -0.000005006 0.000000000 0.000007627 17 1 -0.000000223 0.000000734 0.000003184 18 1 -0.000000223 -0.000000734 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028952 RMS 0.000007536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037170 RMS 0.000006153 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00042 0.00061 0.00139 0.00191 0.01400 Eigenvalues --- 0.01810 0.02019 0.05681 0.05774 0.05900 Eigenvalues --- 0.05904 0.06157 0.06204 0.06343 0.06440 Eigenvalues --- 0.12003 0.12329 0.12397 0.12737 0.13334 Eigenvalues --- 0.13590 0.14310 0.14755 0.15013 0.15399 Eigenvalues --- 0.15438 0.17123 0.17262 0.20821 0.26777 Eigenvalues --- 0.27708 0.30496 0.32212 0.32428 0.32618 Eigenvalues --- 0.32638 0.32738 0.32768 0.33156 0.33690 Eigenvalues --- 0.33747 0.33919 0.34856 0.35128 0.35313 Eigenvalues --- 0.37225 0.56441 0.65080 Angle between quadratic step and forces= 37.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.22D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86095 -0.00001 0.00000 -0.00002 -0.00002 2.86094 R2 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R3 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R4 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R5 2.86095 -0.00001 0.00000 -0.00002 -0.00002 2.86094 R6 2.55029 -0.00004 0.00000 -0.00006 -0.00006 2.55023 R7 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R8 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R9 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R10 2.86095 -0.00001 0.00000 -0.00002 -0.00002 2.86094 R11 2.86095 -0.00001 0.00000 -0.00002 -0.00002 2.86094 R12 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R13 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R14 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R15 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R16 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 R17 2.07761 -0.00000 0.00000 -0.00000 -0.00000 2.07760 A1 1.99701 -0.00001 0.00000 -0.00007 -0.00007 1.99694 A2 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A3 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A4 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A5 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A6 1.85222 0.00000 0.00000 0.00004 0.00004 1.85225 A7 1.94160 -0.00000 0.00000 -0.00002 -0.00002 1.94158 A8 2.17079 0.00000 0.00000 0.00001 0.00001 2.17080 A9 2.17079 0.00000 0.00000 0.00001 0.00001 2.17080 A10 1.99701 -0.00001 0.00000 -0.00007 -0.00007 1.99694 A11 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A12 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A13 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A14 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A15 1.85222 0.00000 0.00000 0.00004 0.00004 1.85225 A16 2.17079 0.00000 0.00000 0.00001 0.00001 2.17080 A17 2.17079 0.00000 0.00000 0.00001 0.00001 2.17080 A18 1.94160 -0.00000 0.00000 -0.00002 -0.00002 1.94158 A19 1.99701 -0.00001 0.00000 -0.00007 -0.00007 1.99694 A20 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A21 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A22 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A23 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A24 1.85222 0.00000 0.00000 0.00004 0.00004 1.85225 A25 1.99701 -0.00001 0.00000 -0.00007 -0.00007 1.99694 A26 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A27 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A28 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A29 1.87696 0.00001 0.00000 0.00003 0.00003 1.87700 A30 1.85222 0.00000 0.00000 0.00004 0.00004 1.85225 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D4 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12018 D5 1.02140 0.00000 0.00000 0.00002 0.00002 1.02142 D6 -2.12019 0.00000 0.00000 0.00002 0.00002 -2.12018 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D9 1.02140 0.00000 0.00000 0.00002 0.00002 1.02142 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12018 D12 -2.12019 0.00000 0.00000 0.00002 0.00002 -2.12018 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12018 D19 -2.12019 0.00000 0.00000 0.00002 0.00002 -2.12018 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D22 1.02140 0.00000 0.00000 0.00002 0.00002 1.02142 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.12019 -0.00000 0.00000 -0.00002 -0.00002 2.12018 D25 -2.12019 0.00000 0.00000 0.00002 0.00002 -2.12018 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.02140 -0.00000 0.00000 -0.00002 -0.00002 -1.02142 D28 1.02140 0.00000 0.00000 0.00002 0.00002 1.02142 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.627220D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.514 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3496 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0994 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0994 -DE/DX = 0.0 ! ! R10 R(7,8) 1.514 -DE/DX = 0.0 ! ! R11 R(7,12) 1.514 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0994 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0994 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0994 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.4203 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.4124 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.4124 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.5421 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.5421 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.1242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2456 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.3772 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.3772 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4203 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.4124 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.4124 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.5421 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.5421 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.1242 -DE/DX = 0.0 ! ! A16 A(2,7,8) 124.3772 -DE/DX = 0.0 ! ! A17 A(2,7,12) 124.3772 -DE/DX = 0.0 ! ! A18 A(8,7,12) 111.2456 -DE/DX = 0.0 ! ! A19 A(7,8,9) 114.4203 -DE/DX = 0.0 ! ! A20 A(7,8,10) 110.4124 -DE/DX = 0.0 ! ! A21 A(7,8,11) 110.4124 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.5421 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5421 -DE/DX = 0.0 ! ! A24 A(10,8,11) 106.1242 -DE/DX = 0.0 ! ! A25 A(7,12,13) 114.4203 -DE/DX = 0.0 ! ! A26 A(7,12,14) 110.4124 -DE/DX = 0.0 ! ! A27 A(7,12,15) 110.4124 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.5421 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.5421 -DE/DX = 0.0 ! ! A30 A(14,12,15) 106.1242 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -58.522 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 121.478 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 58.522 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -121.478 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.522 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.522 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.478 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.478 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) 121.478 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) -121.478 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) -58.522 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) 58.522 -DE/DX = 0.0 ! ! D23 D(2,7,12,13) 0.0 -DE/DX = 0.0 ! ! D24 D(2,7,12,14) 121.478 -DE/DX = 0.0 ! ! D25 D(2,7,12,15) -121.478 -DE/DX = 0.0 ! ! D26 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D27 D(8,7,12,14) -58.522 -DE/DX = 0.0 ! ! D28 D(8,7,12,15) 58.522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.660431D+02 0.978658D+01 0.108890D+02 aniso 0.346554D+02 0.513541D+01 0.571391D+01 xx 0.812783D+02 0.120442D+02 0.134010D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.474540D+02 0.703196D+01 0.782411D+01 zx -0.102896D+02 -0.152476D+01 -0.169653D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.693969D+02 0.102836D+02 0.114420D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 2,3-dimethylbutene\\0,1\C,0.1331083886,0.,0.0203267071\C,0.01 75599763,0.,1.5298617429\C,1.3826298714,0.,2.1845614005\H,1.3597420447 ,0.,3.2749924725\H,1.9610445496,-0.8787541022,1.8652553528\H,1.9610445 496,0.8787541022,1.8652553528\C,-1.1511872299,0.,2.2046382571\C,-2.516 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If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 3 minutes 29.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:14:27 2020.