Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_gauche.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Gauche conformer optimization ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55816 -0.30868 -0.53932 C -0.55816 -0.30868 0.53932 H 0.45183 0.57519 -1.15715 H 0.42591 -1.17692 -1.17963 H -1.52474 -0.29725 0.04242 H -0.49404 -1.22547 1.11346 C -0.44274 0.88872 1.45016 C -0.17451 0.82917 2.73725 H -0.57964 1.84669 0.97737 H -0.08978 1.71338 3.33989 H -0.03092 -0.10796 3.2431 C 1.92962 -0.3467 0.08866 C 2.82138 0.61735 0.00207 H 2.15668 -1.23437 0.65475 H 3.78019 0.54684 0.47942 H 2.6303 1.51745 -0.55294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0869 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0869 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0027 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7752 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.3737 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.6829 estimate D2E/DX2 ! ! A5 A(3,1,12) 110.3057 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.6125 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7752 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.0027 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.3737 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.6829 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.6125 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.3057 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.7526 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5396 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6999 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8621 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8069 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3308 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.7526 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5396 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8621 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8069 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3308 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 58.9815 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 176.1355 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -61.9323 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -58.1724 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 58.9815 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -179.0862 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -179.0862 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -61.9323 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -115.1564 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 63.8165 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 6.0181 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -175.0091 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 124.4214 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -56.6058 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -115.1564 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 63.8165 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 124.4214 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -56.6058 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 6.0181 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -175.0091 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.1468 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.0231 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2137 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9561 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.1468 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -1.0231 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2137 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9561 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558159 -0.308680 -0.539322 2 6 0 -0.558159 -0.308680 0.539322 3 1 0 0.451828 0.575194 -1.157152 4 1 0 0.425907 -1.176917 -1.179627 5 1 0 -1.524737 -0.297247 0.042418 6 1 0 -0.494041 -1.225469 1.113465 7 6 0 -0.442741 0.888721 1.450158 8 6 0 -0.174510 0.829173 2.737253 9 1 0 -0.579641 1.846690 0.977366 10 1 0 -0.089783 1.713376 3.339887 11 1 0 -0.030922 -0.107964 3.243101 12 6 0 1.929622 -0.346696 0.088656 13 6 0 2.821381 0.617345 0.002066 14 1 0 2.156676 -1.234369 0.654750 15 1 0 3.780194 0.546835 0.479420 16 1 0 2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552301 0.000000 3 H 1.083630 2.163176 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 2.471221 2.464188 0.000000 6 H 2.163176 1.083630 3.048402 2.471221 1.752447 7 C 2.528557 1.508878 2.774278 3.455022 2.135174 8 C 3.545061 2.504555 3.952619 4.441492 3.217774 9 H 2.870636 2.199537 2.690130 3.847850 2.522658 10 H 4.422307 3.485864 4.670349 5.389410 4.120073 11 H 3.833279 2.762007 4.479060 4.572950 3.537185 12 C 1.508878 2.528557 2.141447 2.135174 3.455022 13 C 2.504555 3.545061 2.638246 3.217774 4.441492 14 H 2.199537 2.870636 3.076364 2.522658 3.847850 15 H 3.485864 4.422307 3.709069 4.120073 5.389410 16 H 2.762007 3.833279 2.449213 3.537185 4.572950 6 7 8 9 10 6 H 0.000000 7 C 2.141447 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076364 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416452 0.000000 11 H 2.449213 2.092276 1.074582 3.042256 1.824860 12 C 2.774278 3.001341 3.581216 3.449225 4.346538 13 C 3.952619 3.581216 4.062201 3.745591 4.562588 14 H 2.690130 3.449225 3.745591 4.133333 4.576651 15 H 4.670349 4.346538 4.562588 4.576651 4.951748 16 H 4.479060 3.721726 4.377901 3.571265 4.753031 11 12 13 14 15 11 H 0.000000 12 C 3.721726 0.000000 13 C 4.377901 1.316095 0.000000 14 H 3.571265 1.077023 2.072842 0.000000 15 H 4.753031 2.091820 1.073388 2.416452 0.000000 16 H 4.912632 2.092276 1.074582 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074371 -0.772579 1.121850 2 6 0 0.074371 0.772579 1.121850 3 1 0 -1.127462 -1.025680 1.156397 4 1 0 0.390054 -1.168723 2.021126 5 1 0 -0.390054 1.168723 2.021126 6 1 0 1.127462 1.025680 1.156397 7 6 0 -0.572255 1.387277 -0.095004 8 6 0 0.074371 2.029739 -1.044332 9 1 0 -1.639043 1.258828 -0.168785 10 1 0 -0.431766 2.437936 -1.898359 11 1 0 1.138144 2.176722 -1.005462 12 6 0 0.572255 -1.387277 -0.095004 13 6 0 -0.074371 -2.029739 -1.044332 14 1 0 1.639043 -1.258828 -0.168785 15 1 0 0.431766 -2.437936 -1.898359 16 1 0 -1.138144 -2.176722 -1.005462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3117085 2.4252305 1.8927415 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4243624068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691081673 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16909 -11.16875 -11.16819 -11.16796 -11.15359 Alpha occ. eigenvalues -- -11.15358 -1.09920 -1.04612 -0.97626 -0.86456 Alpha occ. eigenvalues -- -0.75792 -0.75338 -0.64720 -0.63789 -0.59910 Alpha occ. eigenvalues -- -0.59387 -0.55577 -0.52229 -0.50050 -0.47238 Alpha occ. eigenvalues -- -0.46514 -0.35929 -0.35640 Alpha virt. eigenvalues -- 0.19180 0.19496 0.28560 0.28853 0.30761 Alpha virt. eigenvalues -- 0.32546 0.33265 0.35908 0.36586 0.37560 Alpha virt. eigenvalues -- 0.38165 0.38953 0.43859 0.49595 0.53104 Alpha virt. eigenvalues -- 0.59441 0.61630 0.84552 0.89803 0.93565 Alpha virt. eigenvalues -- 0.94280 0.94739 1.02046 1.03171 1.05081 Alpha virt. eigenvalues -- 1.09301 1.09804 1.11397 1.12084 1.15568 Alpha virt. eigenvalues -- 1.19589 1.22240 1.28299 1.30538 1.34615 Alpha virt. eigenvalues -- 1.34861 1.37559 1.40041 1.40572 1.44134 Alpha virt. eigenvalues -- 1.45910 1.51251 1.59646 1.62554 1.65488 Alpha virt. eigenvalues -- 1.71955 1.78239 1.97503 2.21774 2.25810 Alpha virt. eigenvalues -- 2.48556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459031 0.245235 0.391425 0.388005 -0.043952 -0.042636 2 C 0.245235 5.459031 -0.042636 -0.043952 0.388005 0.391425 3 H 0.391425 -0.042636 0.501226 -0.023092 -0.001594 0.003009 4 H 0.388005 -0.043952 -0.023092 0.502955 -0.001053 -0.001594 5 H -0.043952 0.388005 -0.001594 -0.001053 0.502955 -0.023092 6 H -0.042636 0.391425 0.003009 -0.001594 -0.023092 0.501226 7 C -0.093133 0.271973 -0.000910 0.003939 -0.047512 -0.049788 8 C 0.000303 -0.079510 0.000092 -0.000048 0.001220 0.001805 9 H 0.000080 -0.040658 0.001606 -0.000033 -0.000622 0.002230 10 H -0.000074 0.002621 0.000001 0.000001 -0.000061 0.000056 11 H -0.000005 -0.002043 0.000005 0.000000 0.000059 0.002336 12 C 0.271973 -0.093133 -0.049788 -0.047512 0.003939 -0.000910 13 C -0.079510 0.000303 0.001805 0.001220 -0.000048 0.000092 14 H -0.040658 0.000080 0.002230 -0.000622 -0.000033 0.001606 15 H 0.002621 -0.000074 0.000056 -0.000061 0.000001 0.000001 16 H -0.002043 -0.000005 0.002336 0.000059 0.000000 0.000005 7 8 9 10 11 12 1 C -0.093133 0.000303 0.000080 -0.000074 -0.000005 0.271973 2 C 0.271973 -0.079510 -0.040658 0.002621 -0.002043 -0.093133 3 H -0.000910 0.000092 0.001606 0.000001 0.000005 -0.049788 4 H 0.003939 -0.000048 -0.000033 0.000001 0.000000 -0.047512 5 H -0.047512 0.001220 -0.000622 -0.000061 0.000059 0.003939 6 H -0.049788 0.001805 0.002230 0.000056 0.002336 -0.000910 7 C 5.270060 0.547235 0.398509 -0.051061 -0.054955 -0.002681 8 C 0.547235 5.185687 -0.040467 0.396290 0.400055 0.000929 9 H 0.398509 -0.040467 0.461669 -0.002142 0.002329 0.000128 10 H -0.051061 0.396290 -0.002142 0.467960 -0.021861 0.000015 11 H -0.054955 0.400055 0.002329 -0.021861 0.472302 0.000080 12 C -0.002681 0.000929 0.000128 0.000015 0.000080 5.270060 13 C 0.000929 0.000007 0.000046 0.000017 0.000001 0.547235 14 H 0.000128 0.000046 0.000015 0.000001 0.000053 0.398509 15 H 0.000015 0.000017 0.000001 0.000000 0.000000 -0.051061 16 H 0.000080 0.000001 0.000053 0.000000 0.000001 -0.054955 13 14 15 16 1 C -0.079510 -0.040658 0.002621 -0.002043 2 C 0.000303 0.000080 -0.000074 -0.000005 3 H 0.001805 0.002230 0.000056 0.002336 4 H 0.001220 -0.000622 -0.000061 0.000059 5 H -0.000048 -0.000033 0.000001 0.000000 6 H 0.000092 0.001606 0.000001 0.000005 7 C 0.000929 0.000128 0.000015 0.000080 8 C 0.000007 0.000046 0.000017 0.000001 9 H 0.000046 0.000015 0.000001 0.000053 10 H 0.000017 0.000001 0.000000 0.000000 11 H 0.000001 0.000053 0.000000 0.000001 12 C 0.547235 0.398509 -0.051061 -0.054955 13 C 5.185687 -0.040467 0.396290 0.400055 14 H -0.040467 0.461669 -0.002142 0.002329 15 H 0.396290 -0.002142 0.467960 -0.021861 16 H 0.400055 0.002329 -0.021861 0.472302 Mulliken charges: 1 1 C -0.456664 2 C -0.456664 3 H 0.214230 4 H 0.221789 5 H 0.221789 6 H 0.214230 7 C -0.192828 8 C -0.413662 9 H 0.217256 10 H 0.208235 11 H 0.201644 12 C -0.192828 13 C -0.413662 14 H 0.217256 15 H 0.208235 16 H 0.201644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020645 2 C -0.020645 7 C 0.024429 8 C -0.003783 12 C 0.024429 13 C -0.003783 Electronic spatial extent (au): = 703.4611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3536 Tot= 0.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3135 YY= -42.1975 ZZ= -37.9705 XY= 0.6726 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5137 YY= -3.3703 ZZ= 0.8567 XY= 0.6726 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1622 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7643 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.5917 XYZ= 0.2604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.7383 YYYY= -645.5434 ZZZZ= -268.6710 XXXY= 19.5286 XXXZ= 0.0000 YYYX= 26.9265 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.1721 XXZZ= -62.6526 YYZZ= -129.6227 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6042 N-N= 2.204243624068D+02 E-N=-9.791337640663D+02 KE= 2.312797411400D+02 Symmetry A KE= 1.166570890363D+02 Symmetry B KE= 1.146226521037D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213988 0.000459293 0.000150643 2 6 0.000329500 -0.000035512 0.000411828 3 1 0.001172023 0.000708342 -0.000683584 4 1 -0.000366034 0.000456697 0.000127928 5 1 0.000457459 -0.000385408 -0.000033308 6 1 -0.000412889 -0.000116413 0.001469233 7 6 -0.000690274 -0.000723403 0.001230513 8 6 -0.001673404 0.000274627 -0.000518672 9 1 0.000262411 -0.000316584 -0.000192526 10 1 0.000044580 -0.000056997 -0.000018551 11 1 0.000268901 0.000094451 -0.000029245 12 6 0.000704569 0.000734550 -0.001215719 13 6 0.000183296 -0.001436528 -0.001023481 14 1 -0.000399542 0.000209656 0.000050604 15 1 -0.000058810 0.000045901 0.000003823 16 1 -0.000035774 0.000087328 0.000270515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673404 RMS 0.000610106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003957697 RMS 0.001050864 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-1.26075896D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11382913 RMS(Int)= 0.00257542 Iteration 2 RMS(Cart)= 0.00625609 RMS(Int)= 0.00008703 Iteration 3 RMS(Cart)= 0.00001908 RMS(Int)= 0.00008649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008649 ClnCor: largest displacement from symmetrization is 2.53D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 0.00263 0.00000 0.00953 0.00953 2.94295 R2 2.04776 0.00085 0.00000 0.00239 0.00239 2.05015 R3 2.05391 -0.00040 0.00000 -0.00112 -0.00112 2.05279 R4 2.85137 -0.00043 0.00000 -0.00136 -0.00136 2.85001 R5 2.05391 -0.00040 0.00000 -0.00112 -0.00112 2.05279 R6 2.04776 0.00085 0.00000 0.00239 0.00239 2.05015 R7 2.85137 -0.00043 0.00000 -0.00136 -0.00136 2.85001 R8 2.48706 -0.00085 0.00000 -0.00134 -0.00134 2.48572 R9 2.03528 -0.00023 0.00000 -0.00063 -0.00063 2.03465 R10 2.02841 -0.00005 0.00000 -0.00015 -0.00015 2.02826 R11 2.03067 -0.00006 0.00000 -0.00016 -0.00016 2.03050 R12 2.48706 -0.00085 0.00000 -0.00134 -0.00134 2.48572 R13 2.03528 -0.00023 0.00000 -0.00063 -0.00063 2.03465 R14 2.02841 -0.00005 0.00000 -0.00015 -0.00015 2.02826 R15 2.03067 -0.00006 0.00000 -0.00016 -0.00016 2.03050 A1 1.90246 0.00036 0.00000 0.01409 0.01396 1.91641 A2 1.89849 -0.00197 0.00000 -0.01609 -0.01597 1.88252 A3 1.94384 0.00396 0.00000 0.01981 0.01970 1.96353 A4 1.87942 0.00042 0.00000 -0.00439 -0.00436 1.87506 A5 1.92520 -0.00169 0.00000 -0.00209 -0.00243 1.92277 A6 1.91310 -0.00119 0.00000 -0.01224 -0.01216 1.90094 A7 1.89849 -0.00197 0.00000 -0.01609 -0.01597 1.88252 A8 1.90246 0.00036 0.00000 0.01409 0.01396 1.91641 A9 1.94384 0.00396 0.00000 0.01981 0.01970 1.96353 A10 1.87942 0.00042 0.00000 -0.00439 -0.00436 1.87506 A11 1.91310 -0.00119 0.00000 -0.01224 -0.01216 1.90094 A12 1.92520 -0.00169 0.00000 -0.00209 -0.00243 1.92277 A13 2.17734 0.00081 0.00000 0.00371 0.00366 2.18100 A14 2.01655 -0.00068 0.00000 -0.00347 -0.00352 2.01302 A15 2.08916 -0.00012 0.00000 0.00006 0.00000 2.08916 A16 2.12690 -0.00001 0.00000 -0.00004 -0.00005 2.12684 A17 2.12593 0.00007 0.00000 0.00043 0.00042 2.12635 A18 2.03036 -0.00006 0.00000 -0.00037 -0.00038 2.02998 A19 2.17734 0.00081 0.00000 0.00371 0.00366 2.18100 A20 2.01655 -0.00068 0.00000 -0.00347 -0.00352 2.01302 A21 2.08916 -0.00012 0.00000 0.00006 0.00000 2.08916 A22 2.12690 -0.00001 0.00000 -0.00004 -0.00005 2.12684 A23 2.12593 0.00007 0.00000 0.00043 0.00042 2.12635 A24 2.03036 -0.00006 0.00000 -0.00037 -0.00038 2.02998 D1 1.02942 0.00012 0.00000 0.11335 0.11325 1.14267 D2 3.07414 -0.00028 0.00000 0.10694 0.10673 -3.10231 D3 -1.08092 0.00041 0.00000 0.12672 0.12672 -0.95420 D4 -1.01530 0.00051 0.00000 0.11977 0.11977 -0.89553 D5 1.02942 0.00012 0.00000 0.11335 0.11325 1.14267 D6 -3.12564 0.00081 0.00000 0.13313 0.13324 -2.99241 D7 -3.12564 0.00081 0.00000 0.13313 0.13324 -2.99241 D8 -1.08092 0.00041 0.00000 0.12672 0.12672 -0.95420 D9 1.04720 0.00110 0.00000 0.14649 0.14671 1.19390 D10 -2.00986 -0.00148 0.00000 -0.07754 -0.07755 -2.08741 D11 1.11381 -0.00112 0.00000 -0.05815 -0.05817 1.05563 D12 0.10504 0.00048 0.00000 -0.04788 -0.04789 0.05714 D13 -3.05448 0.00083 0.00000 -0.02848 -0.02852 -3.08300 D14 2.17156 -0.00076 0.00000 -0.06202 -0.06198 2.10958 D15 -0.98796 -0.00040 0.00000 -0.04263 -0.04260 -1.03056 D16 -2.00986 -0.00148 0.00000 -0.07754 -0.07755 -2.08741 D17 1.11381 -0.00112 0.00000 -0.05815 -0.05817 1.05563 D18 2.17156 -0.00076 0.00000 -0.06202 -0.06198 2.10958 D19 -0.98796 -0.00040 0.00000 -0.04263 -0.04260 -1.03056 D20 0.10504 0.00048 0.00000 -0.04788 -0.04789 0.05714 D21 -3.05448 0.00083 0.00000 -0.02848 -0.02852 -3.08300 D22 3.12670 0.00015 0.00000 0.00889 0.00890 3.13560 D23 -0.01786 0.00042 0.00000 0.01714 0.01715 -0.00071 D24 0.00373 -0.00022 0.00000 -0.01122 -0.01123 -0.00750 D25 -3.14083 0.00005 0.00000 -0.00297 -0.00298 3.13938 D26 3.12670 0.00015 0.00000 0.00889 0.00890 3.13560 D27 -0.01786 0.00042 0.00000 0.01714 0.01715 -0.00071 D28 0.00373 -0.00022 0.00000 -0.01122 -0.01123 -0.00750 D29 -3.14083 0.00005 0.00000 -0.00297 -0.00298 3.13938 Item Value Threshold Converged? Maximum Force 0.003958 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.387143 0.001800 NO RMS Displacement 0.115062 0.001200 NO Predicted change in Energy=-7.462117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576594 -0.249855 -0.522405 2 6 0 -0.515520 -0.319883 0.585613 3 1 0 0.471665 0.672346 -1.084126 4 1 0 0.405266 -1.071942 -1.211496 5 1 0 -1.483021 -0.385789 0.096098 6 1 0 -0.386097 -1.222985 1.172683 7 6 0 -0.503989 0.890871 1.484769 8 6 0 -0.297388 0.863296 2.783536 9 1 0 -0.683149 1.831768 0.992963 10 1 0 -0.294650 1.758346 3.375882 11 1 0 -0.117271 -0.056298 3.309315 12 6 0 1.973139 -0.362672 0.035694 13 6 0 2.908149 0.555065 -0.081589 14 1 0 2.186276 -1.277075 0.562665 15 1 0 3.886109 0.424708 0.341016 16 1 0 2.733416 1.478859 -0.601795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557343 0.000000 3 H 1.084894 2.178779 0.000000 4 H 1.086291 2.154771 1.750193 0.000000 5 H 2.154771 1.086291 2.516620 2.397131 0.000000 6 H 2.178779 1.084894 3.069401 2.516620 1.750193 7 C 2.549051 1.508158 2.756606 3.456765 2.125270 8 C 3.596136 2.505666 3.948001 4.494347 3.191906 9 H 2.866434 2.196278 2.644268 3.804710 2.522246 10 H 4.470859 3.486176 4.653849 5.435481 4.094695 11 H 3.898845 2.765255 4.492226 4.662865 3.506937 12 C 1.508158 2.549051 2.140020 2.125270 3.456765 13 C 2.505666 3.596136 2.637288 3.191906 4.494347 14 H 2.196278 2.866434 3.074420 2.522246 3.804710 15 H 3.486176 4.470859 3.708205 4.094695 5.435481 16 H 2.765255 3.898845 2.449209 3.506937 4.662865 6 7 8 9 10 6 H 0.000000 7 C 2.140020 0.000000 8 C 2.637288 1.315386 0.000000 9 H 3.074420 1.076689 2.071932 0.000000 10 H 3.708205 2.091087 1.073310 2.415497 0.000000 11 H 2.449209 2.091805 1.074496 3.041464 1.824508 12 C 2.756606 3.131669 3.769473 3.576002 4.560531 13 C 3.948001 3.769473 4.310384 3.960056 4.864145 14 H 2.644268 3.576002 3.960056 4.252489 4.825243 15 H 4.653849 4.560531 4.864145 4.825243 5.335518 16 H 4.492226 3.896187 4.585320 3.786914 5.006917 11 12 13 14 15 11 H 0.000000 12 C 3.896187 0.000000 13 C 4.585320 1.315386 0.000000 14 H 3.786914 1.076689 2.071932 0.000000 15 H 5.006917 2.091087 1.073310 2.415497 0.000000 16 H 5.077392 2.091805 1.074496 3.041464 1.824508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268231 -0.731014 1.073154 2 6 0 0.268231 0.731014 1.073154 3 1 0 -1.352920 -0.724509 1.053109 4 1 0 0.037254 -1.197986 2.005165 5 1 0 -0.037254 1.197986 2.005165 6 1 0 1.352920 0.724509 1.053109 7 6 0 -0.268231 1.542689 -0.079206 8 6 0 0.468413 2.103673 -1.013493 9 1 0 -1.339032 1.651638 -0.107013 10 1 0 0.032677 2.667559 -1.816090 11 1 0 1.539528 2.018621 -1.017900 12 6 0 0.268231 -1.542689 -0.079206 13 6 0 -0.468413 -2.103673 -1.013493 14 1 0 1.339032 -1.651638 -0.107013 15 1 0 -0.032677 -2.667559 -1.816090 16 1 0 -1.539528 -2.018621 -1.017900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6321939 2.2072404 1.7901190 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5487738862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994900 0.000000 0.000000 0.100865 Ang= 11.58 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691503646 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0018 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 -0.000819460 -0.001374078 0.001229793 2 6 0.000358001 0.001014258 -0.001707370 3 1 -0.000354687 0.000168882 0.000726915 4 1 -0.000148438 -0.000107584 -0.000672296 5 1 -0.000544416 -0.000432664 -0.000044758 6 1 0.000749824 0.000139224 -0.000317976 7 6 0.000970256 -0.000447431 -0.000404949 8 6 0.000185957 0.000019649 0.000284671 9 1 0.000507341 0.000129729 -0.000214359 10 1 -0.000338742 -0.000034864 0.000061786 11 1 0.000209399 0.000019158 0.000009438 12 6 -0.000819247 0.000565179 0.000561232 13 6 0.000184240 0.000269009 0.000098456 14 1 -0.000218697 0.000095340 0.000513085 15 1 0.000113304 -0.000140920 -0.000295099 16 1 -0.000034633 0.000117114 0.000171431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707370 RMS 0.000545670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149543 RMS 0.000632635 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.22D-04 DEPred=-7.46D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 5.0454D-01 1.2730D+00 Trust test= 5.65D-01 RLast= 4.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00583 0.00649 0.01718 0.01721 Eigenvalues --- 0.03171 0.03199 0.03199 0.03209 0.04066 Eigenvalues --- 0.04606 0.05421 0.05482 0.09290 0.09380 Eigenvalues --- 0.12799 0.12810 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21891 0.21973 Eigenvalues --- 0.22000 0.23362 0.29578 0.31464 0.31472 Eigenvalues --- 0.35175 0.35281 0.35559 0.35598 0.36356 Eigenvalues --- 0.36367 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62966 RFO step: Lambda=-9.20192681D-05 EMin= 3.02596464D-03 Quartic linear search produced a step of -0.23694. Iteration 1 RMS(Cart)= 0.02526799 RMS(Int)= 0.00023439 Iteration 2 RMS(Cart)= 0.00032288 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000927 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94295 -0.00315 -0.00226 -0.00580 -0.00806 2.93489 R2 2.05015 -0.00020 -0.00057 0.00031 -0.00026 2.04990 R3 2.05279 0.00053 0.00027 0.00081 0.00107 2.05386 R4 2.85001 -0.00040 0.00032 -0.00138 -0.00106 2.84895 R5 2.05279 0.00053 0.00027 0.00081 0.00107 2.05386 R6 2.05015 -0.00020 -0.00057 0.00031 -0.00026 2.04990 R7 2.85001 -0.00040 0.00032 -0.00138 -0.00106 2.84895 R8 2.48572 0.00036 0.00032 0.00002 0.00034 2.48606 R9 2.03465 0.00013 0.00015 0.00007 0.00022 2.03487 R10 2.02826 0.00000 0.00003 -0.00004 0.00000 2.02826 R11 2.03050 0.00002 0.00004 0.00000 0.00004 2.03054 R12 2.48572 0.00036 0.00032 0.00002 0.00034 2.48606 R13 2.03465 0.00013 0.00015 0.00007 0.00022 2.03487 R14 2.02826 0.00000 0.00003 -0.00004 0.00000 2.02826 R15 2.03050 0.00002 0.00004 0.00000 0.00004 2.03054 A1 1.91641 -0.00007 -0.00331 -0.00176 -0.00507 1.91134 A2 1.88252 0.00083 0.00378 0.00154 0.00531 1.88782 A3 1.96353 -0.00199 -0.00467 -0.00166 -0.00633 1.95721 A4 1.87506 -0.00019 0.00103 0.00074 0.00177 1.87684 A5 1.92277 0.00062 0.00058 -0.00279 -0.00218 1.92059 A6 1.90094 0.00089 0.00288 0.00421 0.00708 1.90802 A7 1.88252 0.00083 0.00378 0.00154 0.00531 1.88782 A8 1.91641 -0.00007 -0.00331 -0.00176 -0.00507 1.91134 A9 1.96353 -0.00199 -0.00467 -0.00166 -0.00633 1.95721 A10 1.87506 -0.00019 0.00103 0.00074 0.00177 1.87684 A11 1.90094 0.00089 0.00288 0.00421 0.00708 1.90802 A12 1.92277 0.00062 0.00058 -0.00279 -0.00218 1.92059 A13 2.18100 0.00011 -0.00087 0.00151 0.00065 2.18165 A14 2.01302 -0.00014 0.00083 -0.00169 -0.00084 2.01218 A15 2.08916 0.00003 0.00000 0.00018 0.00019 2.08935 A16 2.12684 -0.00001 0.00001 -0.00008 -0.00006 2.12678 A17 2.12635 0.00004 -0.00010 0.00033 0.00023 2.12658 A18 2.02998 -0.00003 0.00009 -0.00025 -0.00016 2.02982 A19 2.18100 0.00011 -0.00087 0.00151 0.00065 2.18165 A20 2.01302 -0.00014 0.00083 -0.00169 -0.00084 2.01218 A21 2.08916 0.00003 0.00000 0.00018 0.00019 2.08935 A22 2.12684 -0.00001 0.00001 -0.00008 -0.00006 2.12678 A23 2.12635 0.00004 -0.00010 0.00033 0.00023 2.12658 A24 2.02998 -0.00003 0.00009 -0.00025 -0.00016 2.02982 D1 1.14267 0.00025 -0.02683 0.00717 -0.01965 1.12302 D2 -3.10231 0.00045 -0.02529 0.00796 -0.01730 -3.11962 D3 -0.95420 -0.00019 -0.03002 0.00193 -0.02810 -0.98230 D4 -0.89553 0.00004 -0.02838 0.00638 -0.02200 -0.91753 D5 1.14267 0.00025 -0.02683 0.00717 -0.01965 1.12302 D6 -2.99241 -0.00040 -0.03157 0.00113 -0.03045 -3.02285 D7 -2.99241 -0.00040 -0.03157 0.00113 -0.03045 -3.02285 D8 -0.95420 -0.00019 -0.03002 0.00193 -0.02810 -0.98230 D9 1.19390 -0.00083 -0.03476 -0.00411 -0.03890 1.15501 D10 -2.08741 0.00042 0.01837 -0.02560 -0.00724 -2.09464 D11 1.05563 0.00034 0.01378 -0.02336 -0.00958 1.04606 D12 0.05714 -0.00062 0.01135 -0.03108 -0.01973 0.03741 D13 -3.08300 -0.00071 0.00676 -0.02884 -0.02207 -3.10507 D14 2.10958 0.00004 0.01469 -0.02930 -0.01463 2.09495 D15 -1.03056 -0.00005 0.01009 -0.02706 -0.01697 -1.04753 D16 -2.08741 0.00042 0.01837 -0.02560 -0.00724 -2.09464 D17 1.05563 0.00034 0.01378 -0.02336 -0.00958 1.04606 D18 2.10958 0.00004 0.01469 -0.02930 -0.01463 2.09495 D19 -1.03056 -0.00005 0.01009 -0.02706 -0.01697 -1.04753 D20 0.05714 -0.00062 0.01135 -0.03108 -0.01973 0.03741 D21 -3.08300 -0.00071 0.00676 -0.02884 -0.02207 -3.10507 D22 3.13560 0.00025 -0.00211 0.00788 0.00577 3.14137 D23 -0.00071 0.00013 -0.00406 0.00757 0.00351 0.00280 D24 -0.00750 0.00034 0.00266 0.00555 0.00821 0.00071 D25 3.13938 0.00022 0.00071 0.00524 0.00595 -3.13786 D26 3.13560 0.00025 -0.00211 0.00788 0.00577 3.14137 D27 -0.00071 0.00013 -0.00406 0.00757 0.00351 0.00280 D28 -0.00750 0.00034 0.00266 0.00555 0.00821 0.00071 D29 3.13938 0.00022 0.00071 0.00524 0.00595 -3.13786 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.099143 0.001800 NO RMS Displacement 0.025255 0.001200 NO Predicted change in Energy=-8.570285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572175 -0.260167 -0.524374 2 6 0 -0.521923 -0.318010 0.576380 3 1 0 0.464994 0.656804 -1.093914 4 1 0 0.410353 -1.090372 -1.206892 5 1 0 -1.491482 -0.369990 0.088003 6 1 0 -0.401015 -1.224278 1.160127 7 6 0 -0.482736 0.887887 1.480333 8 6 0 -0.285178 0.850249 2.780437 9 1 0 -0.630684 1.835193 0.990197 10 1 0 -0.266844 1.742516 3.376689 11 1 0 -0.130510 -0.075355 3.303807 12 6 0 1.962588 -0.351343 0.051206 13 6 0 2.895065 0.567431 -0.079394 14 1 0 2.172835 -1.250072 0.605817 15 1 0 3.870470 0.450025 0.352801 16 1 0 2.721423 1.478241 -0.622400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553079 0.000000 3 H 1.084758 2.171210 0.000000 4 H 1.086857 2.155399 1.751678 0.000000 5 H 2.155399 1.086857 2.505800 2.410950 0.000000 6 H 2.171210 1.084758 3.060906 2.505800 1.751678 7 C 2.539629 1.507599 2.752879 3.454316 2.130354 8 C 3.590244 2.505742 3.951047 4.488716 3.192703 9 H 2.851549 2.195303 2.632989 3.803931 2.533330 10 H 4.464637 3.486053 4.658396 5.430753 4.096081 11 H 3.896523 2.766033 4.497848 4.655019 3.504348 12 C 1.507599 2.539629 2.137861 2.130354 3.454316 13 C 2.505742 3.590244 2.634859 3.192703 4.488716 14 H 2.195303 2.851549 3.072782 2.533330 3.803931 15 H 3.486053 4.464637 3.705808 4.096081 5.430753 16 H 2.766033 3.896523 2.447153 3.504348 4.655019 6 7 8 9 10 6 H 0.000000 7 C 2.137861 0.000000 8 C 2.634859 1.315566 0.000000 9 H 3.072782 1.076806 2.072305 0.000000 10 H 3.705808 2.091212 1.073310 2.415846 0.000000 11 H 2.447153 2.092117 1.074515 3.041901 1.824433 12 C 2.752879 3.091554 3.734298 3.519618 4.518126 13 C 3.951047 3.734298 4.286323 3.896428 4.829390 14 H 2.632989 3.519618 3.896428 4.186446 4.752406 15 H 4.658396 4.518126 4.829390 4.752406 5.285055 16 H 4.497848 3.877711 4.584029 3.736912 4.999230 11 12 13 14 15 11 H 0.000000 12 C 3.877711 0.000000 13 C 4.584029 1.315566 0.000000 14 H 3.736912 1.076806 2.072305 0.000000 15 H 4.999230 2.091212 1.073310 2.415846 0.000000 16 H 5.095320 2.092117 1.074515 3.041901 1.824433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262638 -0.730777 1.081834 2 6 0 0.262638 0.730777 1.081834 3 1 0 -1.347327 -0.725945 1.070600 4 1 0 0.053137 -1.204303 2.007749 5 1 0 -0.053137 1.204303 2.007749 6 1 0 1.347327 0.725945 1.070600 7 6 0 -0.262638 1.523302 -0.088141 8 6 0 0.483444 2.087923 -1.012955 9 1 0 -1.334519 1.612651 -0.139127 10 1 0 0.054921 2.641957 -1.826225 11 1 0 1.555545 2.017635 -0.997427 12 6 0 0.262638 -1.523302 -0.088141 13 6 0 -0.483444 -2.087923 -1.012955 14 1 0 1.334519 -1.612651 -0.139127 15 1 0 -0.054921 -2.641957 -1.826225 16 1 0 -1.555545 -2.017635 -0.997427 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6006059 2.2392230 1.8071018 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9783941515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001885 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691610845 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0018 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 -0.000518405 -0.000002622 0.000261495 2 6 0.000331907 -0.000142798 -0.000454507 3 1 -0.000084310 0.000076219 -0.000000921 4 1 0.000270699 0.000140949 -0.000199998 5 1 -0.000141087 -0.000039885 0.000334137 6 1 0.000065026 -0.000091256 -0.000019036 7 6 -0.000008276 0.000060049 -0.000078752 8 6 -0.000131547 -0.000014018 0.000028998 9 1 0.000199314 0.000101645 -0.000018326 10 1 0.000037412 0.000003841 -0.000021366 11 1 -0.000024415 -0.000018313 0.000017634 12 6 -0.000023792 -0.000085053 0.000045564 13 6 0.000047588 -0.000051449 -0.000115890 14 1 -0.000005512 0.000049471 0.000218897 15 1 -0.000023754 0.000006808 0.000035500 16 1 0.000009152 0.000006413 -0.000033430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518405 RMS 0.000153422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411115 RMS 0.000126924 Search for a local minimum. Step number 3 out of a maximum of 78 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 DE= -1.07D-04 DEPred=-8.57D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0328D-01 Trust test= 1.25D+00 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00255 0.00439 0.00649 0.01717 0.01718 Eigenvalues --- 0.03194 0.03199 0.03199 0.03293 0.04115 Eigenvalues --- 0.04802 0.05427 0.05536 0.09227 0.09736 Eigenvalues --- 0.12683 0.12766 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21887 0.21968 Eigenvalues --- 0.22000 0.22575 0.29161 0.31464 0.31766 Eigenvalues --- 0.35175 0.35345 0.35559 0.35853 0.36352 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36806 Eigenvalues --- 0.62914 0.62993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.12686803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26639 -0.26639 Iteration 1 RMS(Cart)= 0.02664920 RMS(Int)= 0.00033684 Iteration 2 RMS(Cart)= 0.00044072 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000448 ClnCor: largest displacement from symmetrization is 8.78D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93489 -0.00038 -0.00215 -0.00112 -0.00327 2.93163 R2 2.04990 0.00007 -0.00007 0.00047 0.00040 2.05030 R3 2.05386 -0.00002 0.00029 -0.00017 0.00011 2.05397 R4 2.84895 0.00007 -0.00028 0.00018 -0.00011 2.84884 R5 2.05386 -0.00002 0.00029 -0.00017 0.00011 2.05397 R6 2.04990 0.00007 -0.00007 0.00047 0.00040 2.05030 R7 2.84895 0.00007 -0.00028 0.00018 -0.00011 2.84884 R8 2.48606 0.00001 0.00009 -0.00009 0.00000 2.48606 R9 2.03487 0.00007 0.00006 0.00021 0.00027 2.03514 R10 2.02826 -0.00001 0.00000 -0.00004 -0.00004 2.02822 R11 2.03054 0.00002 0.00001 0.00006 0.00007 2.03061 R12 2.48606 0.00001 0.00009 -0.00009 0.00000 2.48606 R13 2.03487 0.00007 0.00006 0.00021 0.00027 2.03514 R14 2.02826 -0.00001 0.00000 -0.00004 -0.00004 2.02822 R15 2.03054 0.00002 0.00001 0.00006 0.00007 2.03061 A1 1.91134 0.00007 -0.00135 0.00113 -0.00024 1.91111 A2 1.88782 0.00034 0.00141 0.00255 0.00397 1.89179 A3 1.95721 -0.00041 -0.00169 -0.00103 -0.00272 1.95449 A4 1.87684 -0.00012 0.00047 -0.00105 -0.00058 1.87626 A5 1.92059 0.00015 -0.00058 0.00006 -0.00054 1.92005 A6 1.90802 -0.00002 0.00189 -0.00164 0.00025 1.90828 A7 1.88782 0.00034 0.00141 0.00255 0.00397 1.89179 A8 1.91134 0.00007 -0.00135 0.00113 -0.00024 1.91111 A9 1.95721 -0.00041 -0.00169 -0.00103 -0.00272 1.95449 A10 1.87684 -0.00012 0.00047 -0.00105 -0.00058 1.87626 A11 1.90802 -0.00002 0.00189 -0.00164 0.00025 1.90828 A12 1.92059 0.00015 -0.00058 0.00006 -0.00054 1.92005 A13 2.18165 -0.00004 0.00017 0.00003 0.00020 2.18185 A14 2.01218 0.00007 -0.00023 0.00028 0.00006 2.01224 A15 2.08935 -0.00003 0.00005 -0.00031 -0.00026 2.08909 A16 2.12678 -0.00002 -0.00002 -0.00018 -0.00020 2.12658 A17 2.12658 0.00001 0.00006 0.00015 0.00022 2.12680 A18 2.02982 0.00001 -0.00004 0.00002 -0.00002 2.02980 A19 2.18165 -0.00004 0.00017 0.00003 0.00020 2.18185 A20 2.01218 0.00007 -0.00023 0.00028 0.00006 2.01224 A21 2.08935 -0.00003 0.00005 -0.00031 -0.00026 2.08909 A22 2.12678 -0.00002 -0.00002 -0.00018 -0.00020 2.12658 A23 2.12658 0.00001 0.00006 0.00015 0.00022 2.12680 A24 2.02982 0.00001 -0.00004 0.00002 -0.00002 2.02980 D1 1.12302 -0.00003 -0.00523 -0.00906 -0.01430 1.10872 D2 -3.11962 0.00006 -0.00461 -0.00826 -0.01288 -3.13250 D3 -0.98230 0.00003 -0.00749 -0.00809 -0.01557 -0.99787 D4 -0.91753 -0.00012 -0.00586 -0.00987 -0.01573 -0.93326 D5 1.12302 -0.00003 -0.00523 -0.00906 -0.01430 1.10872 D6 -3.02285 -0.00006 -0.00811 -0.00889 -0.01700 -3.03985 D7 -3.02285 -0.00006 -0.00811 -0.00889 -0.01700 -3.03985 D8 -0.98230 0.00003 -0.00749 -0.00809 -0.01557 -0.99787 D9 1.15501 -0.00001 -0.01036 -0.00791 -0.01826 1.13675 D10 -2.09464 -0.00002 -0.00193 -0.02643 -0.02836 -2.12300 D11 1.04606 -0.00006 -0.00255 -0.02802 -0.03058 1.01548 D12 0.03741 -0.00010 -0.00525 -0.02565 -0.03090 0.00651 D13 -3.10507 -0.00014 -0.00588 -0.02725 -0.03312 -3.13820 D14 2.09495 -0.00017 -0.00390 -0.02787 -0.03177 2.06319 D15 -1.04753 -0.00021 -0.00452 -0.02947 -0.03399 -1.08152 D16 -2.09464 -0.00002 -0.00193 -0.02643 -0.02836 -2.12300 D17 1.04606 -0.00006 -0.00255 -0.02802 -0.03058 1.01548 D18 2.09495 -0.00017 -0.00390 -0.02787 -0.03177 2.06319 D19 -1.04753 -0.00021 -0.00452 -0.02947 -0.03399 -1.08152 D20 0.03741 -0.00010 -0.00525 -0.02565 -0.03090 0.00651 D21 -3.10507 -0.00014 -0.00588 -0.02725 -0.03312 -3.13820 D22 3.14137 -0.00005 0.00154 -0.00241 -0.00087 3.14051 D23 0.00280 -0.00004 0.00093 -0.00133 -0.00040 0.00240 D24 0.00071 -0.00001 0.00219 -0.00074 0.00144 0.00216 D25 -3.13786 0.00000 0.00158 0.00033 0.00192 -3.13595 D26 3.14137 -0.00005 0.00154 -0.00241 -0.00087 3.14051 D27 0.00280 -0.00004 0.00093 -0.00133 -0.00040 0.00240 D28 0.00071 -0.00001 0.00219 -0.00074 0.00144 0.00216 D29 -3.13786 0.00000 0.00158 0.00033 0.00192 -3.13595 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.098153 0.001800 NO RMS Displacement 0.026557 0.001200 NO Predicted change in Energy=-2.722820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572536 -0.259932 -0.522783 2 6 0 -0.520649 -0.316970 0.576482 3 1 0 0.461555 0.654040 -1.096802 4 1 0 0.418839 -1.093749 -1.202866 5 1 0 -1.492488 -0.360780 0.091718 6 1 0 -0.403984 -1.226509 1.156384 7 6 0 -0.470022 0.884536 1.485606 8 6 0 -0.301234 0.837890 2.789467 9 1 0 -0.581186 1.837176 0.995765 10 1 0 -0.272157 1.727711 3.388898 11 1 0 -0.181693 -0.092898 3.312928 12 6 0 1.961488 -0.338936 0.057953 13 6 0 2.898916 0.570274 -0.101055 14 1 0 2.165744 -1.218987 0.644138 15 1 0 3.872632 0.462373 0.337331 16 1 0 2.731232 1.463522 -0.674341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551351 0.000000 3 H 1.084970 2.169669 0.000000 4 H 1.086916 2.156874 1.751526 0.000000 5 H 2.156874 1.086916 2.502144 2.422057 0.000000 6 H 2.169669 1.084970 3.059816 2.502144 1.751526 7 C 2.535815 1.507543 2.754958 3.454210 2.130533 8 C 3.597177 2.505822 3.964686 4.493156 3.183354 9 H 2.834594 2.195405 2.620297 3.797940 2.545345 10 H 4.468275 3.485994 4.670397 5.433453 4.089303 11 H 3.912728 2.766448 4.518563 4.664197 3.487999 12 C 1.507543 2.535815 2.137583 2.130533 3.454210 13 C 2.505822 3.597177 2.634248 3.183354 4.493156 14 H 2.195405 2.834594 3.073006 2.545345 3.797940 15 H 3.485994 4.468275 3.705255 4.089303 5.433453 16 H 2.766448 3.912728 2.446461 3.487999 4.664197 6 7 8 9 10 6 H 0.000000 7 C 2.137583 0.000000 8 C 2.634248 1.315568 0.000000 9 H 3.073006 1.076951 2.072272 0.000000 10 H 3.705255 2.091080 1.073287 2.415485 0.000000 11 H 2.446461 2.092276 1.074555 3.042042 1.824438 12 C 2.754958 3.073649 3.737111 3.475650 4.511695 13 C 3.964686 3.737111 4.320613 3.862533 4.855423 14 H 2.620297 3.475650 3.862533 4.124245 4.707452 15 H 4.670397 4.511695 4.855423 4.707452 5.300227 16 H 4.518563 3.904948 4.645991 3.728402 5.059649 11 12 13 14 15 11 H 0.000000 12 C 3.904948 0.000000 13 C 4.645991 1.315568 0.000000 14 H 3.728402 1.076951 2.072272 0.000000 15 H 5.059649 2.091080 1.073287 2.415485 0.000000 16 H 5.177441 2.092276 1.074555 3.042042 1.824438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259922 -0.730830 1.080682 2 6 0 0.259922 0.730830 1.080682 3 1 0 -1.344881 -0.729325 1.076030 4 1 0 0.062341 -1.209423 2.001813 5 1 0 -0.062341 1.209423 2.001813 6 1 0 1.344881 0.729325 1.076030 7 6 0 -0.259922 1.514685 -0.097461 8 6 0 0.491172 2.103729 -1.002781 9 1 0 -1.332550 1.573741 -0.173647 10 1 0 0.065975 2.649292 -1.823460 11 1 0 1.564219 2.062690 -0.963381 12 6 0 0.259922 -1.514685 -0.097461 13 6 0 -0.491172 -2.103729 -1.002781 14 1 0 1.332550 -1.573741 -0.173647 15 1 0 -0.065975 -2.649292 -1.823460 16 1 0 -1.564219 -2.062690 -0.963381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6479610 2.2259527 1.8021665 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9905038665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000293 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691649316 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 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 -0.000226174 0.000194688 -0.000238698 2 6 -0.000013761 -0.000381776 -0.000009618 3 1 0.000002328 -0.000046769 -0.000031178 4 1 0.000047405 0.000053781 -0.000014632 5 1 0.000007985 -0.000010591 0.000071957 6 1 -0.000051903 0.000008114 -0.000020128 7 6 0.000060136 0.000310323 0.000066035 8 6 -0.000109925 -0.000021642 0.000054372 9 1 0.000028849 -0.000027963 0.000040730 10 1 -0.000006612 0.000003582 0.000000322 11 1 -0.000029640 -0.000010776 0.000005821 12 6 0.000216415 -0.000094685 0.000220174 13 6 0.000057273 -0.000019413 -0.000108863 14 1 0.000007878 0.000056601 -0.000002720 15 1 0.000004009 -0.000005611 -0.000003015 16 1 0.000005738 -0.000007862 -0.000030558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381776 RMS 0.000107761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000301015 RMS 0.000085088 Search for a local minimum. Step number 4 out of a maximum of 78 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= -3.85D-05 DEPred=-2.72D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5752D-01 Trust test= 1.41D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00149 0.00368 0.00649 0.01718 0.01805 Eigenvalues --- 0.03199 0.03199 0.03202 0.03359 0.04129 Eigenvalues --- 0.04883 0.05422 0.05614 0.09210 0.09620 Eigenvalues --- 0.12751 0.12996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.21963 0.21967 Eigenvalues --- 0.22000 0.23485 0.29515 0.31464 0.33957 Eigenvalues --- 0.35175 0.35559 0.35572 0.36034 0.36356 Eigenvalues --- 0.36583 0.36657 0.36662 0.36805 0.36806 Eigenvalues --- 0.62914 0.62943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.16336437D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87030 -1.02531 0.15501 Iteration 1 RMS(Cart)= 0.03727180 RMS(Int)= 0.00052458 Iteration 2 RMS(Cart)= 0.00074949 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000293 ClnCor: largest displacement from symmetrization is 5.97D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93163 0.00023 -0.00159 -0.00016 -0.00175 2.92987 R2 2.05030 -0.00002 0.00039 -0.00029 0.00010 2.05039 R3 2.05397 -0.00004 -0.00007 0.00020 0.00013 2.05410 R4 2.84884 0.00030 0.00007 0.00122 0.00130 2.85014 R5 2.05397 -0.00004 -0.00007 0.00020 0.00013 2.05410 R6 2.05030 -0.00002 0.00039 -0.00029 0.00010 2.05039 R7 2.84884 0.00030 0.00007 0.00122 0.00130 2.85014 R8 2.48606 0.00004 -0.00005 0.00021 0.00015 2.48622 R9 2.03514 -0.00005 0.00020 -0.00031 -0.00011 2.03504 R10 2.02822 0.00000 -0.00004 0.00003 -0.00001 2.02821 R11 2.03061 0.00001 0.00006 0.00002 0.00007 2.03069 R12 2.48606 0.00004 -0.00005 0.00021 0.00015 2.48622 R13 2.03514 -0.00005 0.00020 -0.00031 -0.00011 2.03504 R14 2.02822 0.00000 -0.00004 0.00003 -0.00001 2.02821 R15 2.03061 0.00001 0.00006 0.00002 0.00007 2.03069 A1 1.91111 0.00002 0.00058 0.00023 0.00082 1.91193 A2 1.89179 -0.00008 0.00263 -0.00190 0.00073 1.89253 A3 1.95449 0.00020 -0.00139 0.00153 0.00015 1.95464 A4 1.87626 0.00000 -0.00078 -0.00030 -0.00108 1.87518 A5 1.92005 -0.00006 -0.00013 -0.00051 -0.00063 1.91942 A6 1.90828 -0.00008 -0.00088 0.00085 -0.00003 1.90825 A7 1.89179 -0.00008 0.00263 -0.00190 0.00073 1.89253 A8 1.91111 0.00002 0.00058 0.00023 0.00082 1.91193 A9 1.95449 0.00020 -0.00139 0.00153 0.00015 1.95464 A10 1.87626 0.00000 -0.00078 -0.00030 -0.00108 1.87518 A11 1.90828 -0.00008 -0.00088 0.00085 -0.00003 1.90825 A12 1.92005 -0.00006 -0.00013 -0.00051 -0.00063 1.91942 A13 2.18185 -0.00005 0.00007 0.00006 0.00013 2.18198 A14 2.01224 0.00005 0.00018 -0.00018 -0.00001 2.01223 A15 2.08909 0.00000 -0.00026 0.00014 -0.00012 2.08897 A16 2.12658 0.00000 -0.00016 0.00005 -0.00012 2.12646 A17 2.12680 0.00000 0.00015 0.00001 0.00017 2.12696 A18 2.02980 0.00000 0.00001 -0.00005 -0.00004 2.02976 A19 2.18185 -0.00005 0.00007 0.00006 0.00013 2.18198 A20 2.01224 0.00005 0.00018 -0.00018 -0.00001 2.01223 A21 2.08909 0.00000 -0.00026 0.00014 -0.00012 2.08897 A22 2.12658 0.00000 -0.00016 0.00005 -0.00012 2.12646 A23 2.12680 0.00000 0.00015 0.00001 0.00017 2.12696 A24 2.02980 0.00000 0.00001 -0.00005 -0.00004 2.02976 D1 1.10872 -0.00004 -0.00940 -0.00839 -0.01779 1.09092 D2 -3.13250 -0.00008 -0.00852 -0.00969 -0.01821 3.13248 D3 -0.99787 -0.00001 -0.00919 -0.00915 -0.01834 -1.01621 D4 -0.93326 0.00000 -0.01028 -0.00709 -0.01737 -0.95063 D5 1.10872 -0.00004 -0.00940 -0.00839 -0.01779 1.09092 D6 -3.03985 0.00003 -0.01007 -0.00784 -0.01792 -3.05777 D7 -3.03985 0.00003 -0.01007 -0.00784 -0.01792 -3.05777 D8 -0.99787 -0.00001 -0.00919 -0.00915 -0.01834 -1.01621 D9 1.13675 0.00006 -0.00986 -0.00860 -0.01847 1.11828 D10 -2.12300 -0.00015 -0.02356 -0.01809 -0.04164 -2.16464 D11 1.01548 -0.00009 -0.02513 -0.01092 -0.03605 0.97943 D12 0.00651 -0.00003 -0.02383 -0.01710 -0.04094 -0.03443 D13 -3.13820 0.00003 -0.02541 -0.00994 -0.03535 3.10964 D14 2.06319 -0.00012 -0.02538 -0.01726 -0.04264 2.02055 D15 -1.08152 -0.00006 -0.02695 -0.01010 -0.03705 -1.11857 D16 -2.12300 -0.00015 -0.02356 -0.01809 -0.04164 -2.16464 D17 1.01548 -0.00009 -0.02513 -0.01092 -0.03605 0.97943 D18 2.06319 -0.00012 -0.02538 -0.01726 -0.04264 2.02055 D19 -1.08152 -0.00006 -0.02695 -0.01010 -0.03705 -1.11857 D20 0.00651 -0.00003 -0.02383 -0.01710 -0.04094 -0.03443 D21 -3.13820 0.00003 -0.02541 -0.00994 -0.03535 3.10964 D22 3.14051 0.00003 -0.00165 0.00736 0.00571 -3.13697 D23 0.00240 0.00000 -0.00089 0.00463 0.00374 0.00614 D24 0.00216 -0.00002 -0.00002 -0.00009 -0.00011 0.00205 D25 -3.13595 -0.00006 0.00075 -0.00282 -0.00208 -3.13803 D26 3.14051 0.00003 -0.00165 0.00736 0.00571 -3.13697 D27 0.00240 0.00000 -0.00089 0.00463 0.00374 0.00614 D28 0.00216 -0.00002 -0.00002 -0.00009 -0.00011 0.00205 D29 -3.13595 -0.00006 0.00075 -0.00282 -0.00208 -3.13803 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.142175 0.001800 NO RMS Displacement 0.037075 0.001200 NO Predicted change in Energy=-1.655743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576340 -0.256639 -0.518174 2 6 0 -0.516135 -0.313777 0.580482 3 1 0 0.460278 0.652738 -1.098548 4 1 0 0.428647 -1.095319 -1.193703 5 1 0 -1.488808 -0.348694 0.096513 6 1 0 -0.405767 -1.227594 1.154963 7 6 0 -0.457540 0.881841 1.497988 8 6 0 -0.333235 0.823993 2.806474 9 1 0 -0.527887 1.839606 1.010710 10 1 0 -0.301047 1.709674 3.411839 11 1 0 -0.256929 -0.112317 3.328253 12 6 0 1.966322 -0.322739 0.063492 13 6 0 2.912079 0.569481 -0.137559 14 1 0 2.165196 -1.180286 0.683785 15 1 0 3.887179 0.469226 0.299546 16 1 0 2.750838 1.439565 -0.747238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550423 0.000000 3 H 1.085021 2.169487 0.000000 4 H 1.086985 2.156653 1.750931 0.000000 5 H 2.156653 1.086985 2.495992 2.428732 0.000000 6 H 2.169487 1.085021 3.060065 2.495992 1.750931 7 C 2.535735 1.508228 2.763490 3.455385 2.131165 8 C 3.612254 2.506594 3.988507 4.501737 3.170873 9 H 2.819760 2.195972 2.614210 3.793175 2.558863 10 H 4.481205 3.486718 4.694712 5.441641 4.079098 11 H 3.938295 2.767312 4.549314 4.678075 3.466632 12 C 1.508228 2.535735 2.137770 2.131165 3.455385 13 C 2.506594 3.612254 2.634721 3.170873 4.501737 14 H 2.195972 2.819760 3.073017 2.558863 3.793175 15 H 3.486718 4.481205 3.705671 4.079098 5.441641 16 H 2.767312 3.938295 2.447280 3.466632 4.678075 6 7 8 9 10 6 H 0.000000 7 C 2.137770 0.000000 8 C 2.634721 1.315650 0.000000 9 H 3.073017 1.076895 2.072228 0.000000 10 H 3.705671 2.091082 1.073282 2.415318 0.000000 11 H 2.447280 2.092478 1.074594 3.042108 1.824441 12 C 2.763490 3.063314 3.758578 3.434244 4.525825 13 C 3.988507 3.758578 4.389097 3.842538 4.921630 14 H 2.614210 3.434244 3.842538 4.059473 4.677233 15 H 4.694712 4.525825 4.921630 4.677233 5.363424 16 H 4.549314 3.955475 4.745452 3.741718 5.165742 11 12 13 14 15 11 H 0.000000 12 C 3.955475 0.000000 13 C 4.745452 1.315650 0.000000 14 H 3.741718 1.076895 2.072228 0.000000 15 H 5.165742 2.091082 1.073282 2.415318 0.000000 16 H 5.297606 2.092478 1.074594 3.042108 1.824441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256554 -0.731528 1.075084 2 6 0 0.256554 0.731528 1.075084 3 1 0 -1.341558 -0.735678 1.079743 4 1 0 0.075004 -1.212047 1.991984 5 1 0 -0.075004 1.212047 1.991984 6 1 0 1.341558 0.735678 1.079743 7 6 0 -0.256554 1.510018 -0.110423 8 6 0 0.498983 2.137068 -0.986154 9 1 0 -1.328009 1.535000 -0.215608 10 1 0 0.078302 2.680569 -1.810513 11 1 0 1.571317 2.132398 -0.916645 12 6 0 0.256554 -1.510018 -0.110423 13 6 0 -0.498983 -2.137068 -0.986154 14 1 0 1.328009 -1.535000 -0.215608 15 1 0 -0.078302 -2.680569 -1.810513 16 1 0 -1.571317 -2.132398 -0.916645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7433217 2.1883156 1.7846718 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7636434709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000929 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665901 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0018 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 0.000033145 0.000212806 -0.000136467 2 6 0.000010038 -0.000179134 0.000181158 3 1 0.000002269 -0.000023128 0.000017482 4 1 0.000055879 -0.000029475 0.000075477 5 1 0.000026992 0.000094093 0.000010289 6 1 -0.000000531 0.000024483 -0.000015684 7 6 -0.000290092 0.000183433 -0.000016708 8 6 -0.000087358 -0.000082705 -0.000000399 9 1 0.000059997 -0.000023763 0.000019636 10 1 0.000068717 0.000004993 -0.000014697 11 1 0.000036961 -0.000004570 -0.000006914 12 6 0.000167398 -0.000279103 -0.000110272 13 6 -0.000026308 -0.000005925 -0.000117236 14 1 -0.000013869 0.000059730 0.000028103 15 1 -0.000025866 0.000028420 0.000059044 16 1 -0.000017371 0.000019845 0.000027188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290092 RMS 0.000095534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000233912 RMS 0.000069667 Search for a local minimum. Step number 5 out of a maximum of 78 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= -1.66D-05 DEPred=-1.66D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3821D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00149 0.00389 0.00649 0.01718 0.01846 Eigenvalues --- 0.03199 0.03199 0.03252 0.03378 0.04126 Eigenvalues --- 0.04860 0.05418 0.05542 0.09216 0.09696 Eigenvalues --- 0.12753 0.12990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16065 0.21961 0.22000 Eigenvalues --- 0.22078 0.23603 0.29800 0.31464 0.33008 Eigenvalues --- 0.35175 0.35554 0.35559 0.35810 0.36356 Eigenvalues --- 0.36437 0.36657 0.36657 0.36805 0.36806 Eigenvalues --- 0.62914 0.62998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.81066912D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85374 0.32657 -0.28833 0.10802 Iteration 1 RMS(Cart)= 0.00082588 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92987 0.00023 0.00054 0.00004 0.00058 2.93045 R2 2.05039 -0.00003 0.00009 -0.00020 -0.00011 2.05028 R3 2.05410 -0.00003 -0.00011 0.00008 -0.00004 2.05407 R4 2.85014 0.00004 -0.00009 0.00022 0.00013 2.85027 R5 2.05410 -0.00003 -0.00011 0.00008 -0.00004 2.05407 R6 2.05039 -0.00003 0.00009 -0.00020 -0.00011 2.05028 R7 2.85014 0.00004 -0.00009 0.00022 0.00013 2.85027 R8 2.48622 -0.00002 -0.00006 0.00006 0.00000 2.48622 R9 2.03504 -0.00003 0.00004 -0.00014 -0.00009 2.03494 R10 2.02821 0.00000 -0.00001 0.00000 0.00000 2.02821 R11 2.03069 0.00000 0.00000 0.00001 0.00001 2.03069 R12 2.48622 -0.00002 -0.00006 0.00006 0.00000 2.48622 R13 2.03504 -0.00003 0.00004 -0.00014 -0.00009 2.03494 R14 2.02821 0.00000 -0.00001 0.00000 0.00000 2.02821 R15 2.03069 0.00000 0.00000 0.00001 0.00001 2.03069 A1 1.91193 -0.00005 0.00039 -0.00037 0.00002 1.91194 A2 1.89253 -0.00006 0.00004 -0.00059 -0.00056 1.89197 A3 1.95464 0.00022 0.00017 0.00063 0.00080 1.95544 A4 1.87518 0.00005 -0.00014 0.00042 0.00028 1.87546 A5 1.91942 -0.00004 0.00023 -0.00007 0.00017 1.91959 A6 1.90825 -0.00012 -0.00071 -0.00004 -0.00075 1.90750 A7 1.89253 -0.00006 0.00004 -0.00059 -0.00056 1.89197 A8 1.91193 -0.00005 0.00039 -0.00037 0.00002 1.91194 A9 1.95464 0.00022 0.00017 0.00063 0.00080 1.95544 A10 1.87518 0.00005 -0.00014 0.00042 0.00028 1.87546 A11 1.90825 -0.00012 -0.00071 -0.00004 -0.00075 1.90750 A12 1.91942 -0.00004 0.00023 -0.00007 0.00017 1.91959 A13 2.18198 -0.00014 -0.00005 -0.00048 -0.00053 2.18144 A14 2.01223 0.00008 0.00010 0.00020 0.00030 2.01253 A15 2.08897 0.00006 -0.00005 0.00029 0.00024 2.08921 A16 2.12646 -0.00001 -0.00001 -0.00002 -0.00003 2.12643 A17 2.12696 0.00000 -0.00001 0.00000 -0.00001 2.12695 A18 2.02976 0.00001 0.00002 0.00002 0.00004 2.02980 A19 2.18198 -0.00014 -0.00005 -0.00048 -0.00053 2.18144 A20 2.01223 0.00008 0.00010 0.00020 0.00030 2.01253 A21 2.08897 0.00006 -0.00005 0.00029 0.00024 2.08921 A22 2.12646 -0.00001 -0.00001 -0.00002 -0.00003 2.12643 A23 2.12696 0.00000 -0.00001 0.00000 -0.00001 2.12695 A24 2.02976 0.00001 0.00002 0.00002 0.00004 2.02980 D1 1.09092 -0.00003 0.00215 -0.00200 0.00015 1.09107 D2 3.13248 -0.00003 0.00221 -0.00204 0.00018 3.13266 D3 -1.01621 0.00002 0.00291 -0.00196 0.00095 -1.01526 D4 -0.95063 -0.00003 0.00208 -0.00196 0.00012 -0.95051 D5 1.09092 -0.00003 0.00215 -0.00200 0.00015 1.09107 D6 -3.05777 0.00002 0.00285 -0.00192 0.00092 -3.05684 D7 -3.05777 0.00002 0.00285 -0.00192 0.00092 -3.05684 D8 -1.01621 0.00002 0.00291 -0.00196 0.00095 -1.01526 D9 1.11828 0.00008 0.00361 -0.00188 0.00173 1.12001 D10 -2.16464 0.00000 0.00176 -0.00080 0.00096 -2.16369 D11 0.97943 -0.00005 0.00079 -0.00207 -0.00127 0.97815 D12 -0.03443 0.00005 0.00255 -0.00090 0.00165 -0.03278 D13 3.10964 0.00000 0.00158 -0.00216 -0.00058 3.10906 D14 2.02055 0.00002 0.00209 -0.00044 0.00165 2.02219 D15 -1.11857 -0.00003 0.00112 -0.00171 -0.00058 -1.11915 D16 -2.16464 0.00000 0.00176 -0.00080 0.00096 -2.16369 D17 0.97943 -0.00005 0.00079 -0.00207 -0.00127 0.97815 D18 2.02055 0.00002 0.00209 -0.00044 0.00165 2.02219 D19 -1.11857 -0.00003 0.00112 -0.00171 -0.00058 -1.11915 D20 -0.03443 0.00005 0.00255 -0.00090 0.00165 -0.03278 D21 3.10964 0.00000 0.00158 -0.00216 -0.00058 3.10906 D22 -3.13697 -0.00009 -0.00162 -0.00077 -0.00239 -3.13936 D23 0.00614 0.00001 -0.00100 0.00083 -0.00016 0.00598 D24 0.00205 -0.00003 -0.00061 0.00054 -0.00007 0.00198 D25 -3.13803 0.00006 0.00001 0.00215 0.00216 -3.13587 D26 -3.13697 -0.00009 -0.00162 -0.00077 -0.00239 -3.13936 D27 0.00614 0.00001 -0.00100 0.00083 -0.00016 0.00598 D28 0.00205 -0.00003 -0.00061 0.00054 -0.00007 0.00198 D29 -3.13803 0.00006 0.00001 0.00215 0.00216 -3.13587 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002953 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.196857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576711 -0.256492 -0.518013 2 6 0 -0.516020 -0.313545 0.580824 3 1 0 0.460786 0.652855 -1.098353 4 1 0 0.428492 -1.095325 -1.193206 5 1 0 -1.488389 -0.348482 0.096290 6 1 0 -0.405677 -1.227244 1.155387 7 6 0 -0.459102 0.882322 1.498225 8 6 0 -0.334301 0.824119 2.806647 9 1 0 -0.528972 1.840075 1.010965 10 1 0 -0.301166 1.709674 3.412143 11 1 0 -0.256500 -0.112305 3.328008 12 6 0 1.967181 -0.323769 0.062527 13 6 0 2.912555 0.568897 -0.138341 14 1 0 2.165941 -1.181021 0.683178 15 1 0 3.887444 0.469341 0.299394 16 1 0 2.750548 1.439660 -0.746850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550728 0.000000 3 H 1.084963 2.169726 0.000000 4 H 1.086966 2.156494 1.751049 0.000000 5 H 2.156494 1.086966 2.495822 2.427963 0.000000 6 H 2.169726 1.084963 3.060208 2.495822 1.751049 7 C 2.536735 1.508297 2.764248 3.455823 2.130664 8 C 3.612621 2.506310 3.988799 4.501660 3.170638 9 H 2.820622 2.196194 2.615022 3.793638 2.558690 10 H 4.481362 3.486538 4.694892 5.441476 4.079263 11 H 3.937881 2.766743 4.548916 4.677277 3.466602 12 C 1.508297 2.536735 2.137911 2.130664 3.455823 13 C 2.506310 3.612621 2.634359 3.170638 4.501660 14 H 2.196194 2.820622 3.073192 2.558690 3.793638 15 H 3.486538 4.481362 3.705315 4.079263 5.441476 16 H 2.766743 3.937881 2.446554 3.466602 4.677277 6 7 8 9 10 6 H 0.000000 7 C 2.137911 0.000000 8 C 2.634359 1.315649 0.000000 9 H 3.073192 1.076845 2.072327 0.000000 10 H 3.705315 2.091062 1.073281 2.415482 0.000000 11 H 2.446554 2.092471 1.074597 3.042156 1.824467 12 C 2.764248 3.066388 3.760939 3.436937 4.527716 13 C 3.988799 3.760939 4.390919 3.844595 4.922938 14 H 2.615022 3.436937 3.844595 4.061653 4.678673 15 H 4.694892 4.527716 4.922938 4.678673 5.363962 16 H 4.548916 3.956367 4.745790 3.742392 5.165568 11 12 13 14 15 11 H 0.000000 12 C 3.956367 0.000000 13 C 4.745790 1.315649 0.000000 14 H 3.742392 1.076845 2.072327 0.000000 15 H 5.165568 2.091062 1.073281 2.415482 0.000000 16 H 5.296735 2.092471 1.074597 3.042156 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256699 -0.731639 1.074542 2 6 0 0.256699 0.731639 1.074542 3 1 0 -1.341645 -0.735668 1.079111 4 1 0 0.075014 -1.211662 1.991625 5 1 0 -0.075014 1.211662 1.991625 6 1 0 1.341645 0.735668 1.079111 7 6 0 -0.256699 1.511552 -0.109990 8 6 0 0.499283 2.137933 -0.985816 9 1 0 -1.328077 1.536381 -0.215474 10 1 0 0.078987 2.680818 -1.810776 11 1 0 1.571649 2.131612 -0.916901 12 6 0 0.256699 -1.511552 -0.109990 13 6 0 -0.499283 -2.137933 -0.985816 14 1 0 1.328077 -1.536381 -0.215474 15 1 0 -0.078987 -2.680818 -1.810776 16 1 0 -1.571649 -2.131612 -0.916901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456234 2.1862285 1.7836795 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7367786520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666932 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0018 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 0.000018033 0.000039456 -0.000064194 2 6 -0.000031200 -0.000049723 0.000050567 3 1 0.000011609 -0.000007311 -0.000000415 4 1 -0.000011254 -0.000004870 0.000016503 5 1 0.000012768 0.000006051 -0.000014936 6 1 -0.000007519 0.000010500 0.000004648 7 6 0.000034157 0.000037213 -0.000027656 8 6 0.000053350 -0.000017748 0.000000997 9 1 -0.000028533 -0.000006270 0.000012506 10 1 -0.000019363 0.000000661 0.000004834 11 1 -0.000029007 0.000001545 -0.000002741 12 6 -0.000008363 -0.000017101 0.000054351 13 6 -0.000023084 0.000041348 0.000030327 14 1 0.000013245 -0.000005651 -0.000028328 15 1 0.000009027 -0.000008720 -0.000015530 16 1 0.000006135 -0.000019380 -0.000020931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064194 RMS 0.000025292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037245 RMS 0.000013698 Search for a local minimum. Step number 6 out of a maximum of 78 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= -1.03D-06 DEPred=-1.20D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-03 DXNew= 8.4853D-01 2.1042D-02 Trust test= 8.62D-01 RLast= 7.01D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00386 0.00649 0.01718 0.02081 Eigenvalues --- 0.03199 0.03199 0.03362 0.04121 0.04125 Eigenvalues --- 0.04727 0.05418 0.05551 0.09222 0.09787 Eigenvalues --- 0.12758 0.13323 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16045 0.20468 0.21963 Eigenvalues --- 0.22000 0.22877 0.28812 0.31464 0.31761 Eigenvalues --- 0.35175 0.35300 0.35559 0.35814 0.36354 Eigenvalues --- 0.36356 0.36657 0.36664 0.36805 0.36809 Eigenvalues --- 0.62914 0.63024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.16976628D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84732 0.16253 -0.05230 0.03077 0.01168 Iteration 1 RMS(Cart)= 0.00061900 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.73D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93045 0.00003 0.00013 0.00003 0.00016 2.93061 R2 2.05028 -0.00001 0.00000 -0.00003 -0.00003 2.05026 R3 2.05407 0.00000 -0.00001 -0.00001 -0.00002 2.05405 R4 2.85027 0.00001 0.00001 -0.00002 -0.00001 2.85026 R5 2.05407 0.00000 -0.00001 -0.00001 -0.00002 2.05405 R6 2.05028 -0.00001 0.00000 -0.00003 -0.00003 2.05026 R7 2.85027 0.00001 0.00001 -0.00002 -0.00001 2.85026 R8 2.48622 0.00000 0.00000 0.00000 0.00000 2.48622 R9 2.03494 -0.00001 0.00000 -0.00002 -0.00002 2.03492 R10 2.02821 0.00000 0.00000 0.00000 0.00001 2.02821 R11 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R12 2.48622 0.00000 0.00000 0.00000 0.00000 2.48622 R13 2.03494 -0.00001 0.00000 -0.00002 -0.00002 2.03492 R14 2.02821 0.00000 0.00000 0.00000 0.00001 2.02821 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 1.91194 0.00001 0.00007 0.00000 0.00008 1.91202 A2 1.89197 -0.00002 -0.00014 -0.00005 -0.00019 1.89178 A3 1.95544 0.00001 0.00007 -0.00001 0.00006 1.95550 A4 1.87546 0.00000 -0.00005 0.00014 0.00009 1.87556 A5 1.91959 -0.00001 0.00002 -0.00002 0.00000 1.91959 A6 1.90750 0.00001 0.00002 -0.00006 -0.00004 1.90746 A7 1.89197 -0.00002 -0.00014 -0.00005 -0.00019 1.89178 A8 1.91194 0.00001 0.00007 0.00000 0.00008 1.91202 A9 1.95544 0.00001 0.00007 -0.00001 0.00006 1.95550 A10 1.87546 0.00000 -0.00005 0.00014 0.00009 1.87556 A11 1.90750 0.00001 0.00002 -0.00006 -0.00004 1.90746 A12 1.91959 -0.00001 0.00002 -0.00002 0.00000 1.91959 A13 2.18144 -0.00004 0.00007 -0.00025 -0.00019 2.18126 A14 2.01253 0.00002 -0.00004 0.00017 0.00013 2.01266 A15 2.08921 0.00001 -0.00003 0.00009 0.00006 2.08927 A16 2.12643 0.00000 0.00001 0.00001 0.00003 2.12646 A17 2.12695 -0.00001 -0.00001 -0.00003 -0.00003 2.12691 A18 2.02980 0.00000 0.00000 0.00002 0.00001 2.02981 A19 2.18144 -0.00004 0.00007 -0.00025 -0.00019 2.18126 A20 2.01253 0.00002 -0.00004 0.00017 0.00013 2.01266 A21 2.08921 0.00001 -0.00003 0.00009 0.00006 2.08927 A22 2.12643 0.00000 0.00001 0.00001 0.00003 2.12646 A23 2.12695 -0.00001 -0.00001 -0.00003 -0.00003 2.12691 A24 2.02980 0.00000 0.00000 0.00002 0.00001 2.02981 D1 1.09107 0.00000 0.00064 -0.00051 0.00013 1.09121 D2 3.13266 0.00000 0.00054 -0.00036 0.00018 3.13284 D3 -1.01526 0.00000 0.00066 -0.00039 0.00027 -1.01499 D4 -0.95051 0.00000 0.00074 -0.00065 0.00009 -0.95042 D5 1.09107 0.00000 0.00064 -0.00051 0.00013 1.09121 D6 -3.05684 0.00000 0.00076 -0.00053 0.00023 -3.05662 D7 -3.05684 0.00000 0.00076 -0.00053 0.00023 -3.05662 D8 -1.01526 0.00000 0.00066 -0.00039 0.00027 -1.01499 D9 1.12001 0.00000 0.00078 -0.00042 0.00037 1.12038 D10 -2.16369 -0.00001 0.00073 0.00001 0.00074 -2.16295 D11 0.97815 0.00000 0.00125 -0.00007 0.00118 0.97933 D12 -0.03278 0.00000 0.00089 -0.00001 0.00088 -0.03190 D13 3.10906 0.00001 0.00140 -0.00008 0.00132 3.11038 D14 2.02219 0.00000 0.00085 0.00012 0.00097 2.02316 D15 -1.11915 0.00002 0.00137 0.00004 0.00141 -1.11775 D16 -2.16369 -0.00001 0.00073 0.00001 0.00074 -2.16295 D17 0.97815 0.00000 0.00125 -0.00007 0.00118 0.97933 D18 2.02219 0.00000 0.00085 0.00012 0.00097 2.02316 D19 -1.11915 0.00002 0.00137 0.00004 0.00141 -1.11775 D20 -0.03278 0.00000 0.00089 -0.00001 0.00088 -0.03190 D21 3.10906 0.00001 0.00140 -0.00008 0.00132 3.11038 D22 -3.13936 0.00003 0.00039 0.00013 0.00052 -3.13884 D23 0.00598 -0.00002 0.00004 -0.00039 -0.00036 0.00563 D24 0.00198 0.00001 -0.00015 0.00021 0.00006 0.00204 D25 -3.13587 -0.00003 -0.00050 -0.00031 -0.00081 -3.13668 D26 -3.13936 0.00003 0.00039 0.00013 0.00052 -3.13884 D27 0.00598 -0.00002 0.00004 -0.00039 -0.00036 0.00563 D28 0.00198 0.00001 -0.00015 0.00021 0.00006 0.00204 D29 -3.13587 -0.00003 -0.00050 -0.00031 -0.00081 -3.13668 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-9.285824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576810 -0.256522 -0.517977 2 6 0 -0.516034 -0.313449 0.580875 3 1 0 0.461090 0.652808 -1.098358 4 1 0 0.428379 -1.095414 -1.193036 5 1 0 -1.488280 -0.348396 0.096115 6 1 0 -0.405785 -1.227044 1.155595 7 6 0 -0.459321 0.882556 1.498100 8 6 0 -0.333823 0.824333 2.806457 9 1 0 -0.530385 1.840252 1.010930 10 1 0 -0.301323 1.709840 3.412064 11 1 0 -0.255578 -0.112107 3.327710 12 6 0 1.967276 -0.324099 0.062524 13 6 0 2.912412 0.568943 -0.137805 14 1 0 2.166375 -1.181960 0.682200 15 1 0 3.887519 0.469110 0.299388 16 1 0 2.750199 1.439909 -0.745959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550814 0.000000 3 H 1.084949 2.169850 0.000000 4 H 1.086957 2.156420 1.751090 0.000000 5 H 2.156420 1.086957 2.495841 2.427660 0.000000 6 H 2.169850 1.084949 3.060330 2.495841 1.751090 7 C 2.536855 1.508292 2.764333 3.455805 2.130625 8 C 3.612389 2.506184 3.988594 4.501368 3.170806 9 H 2.821329 2.196265 2.615748 3.794052 2.558247 10 H 4.481396 3.486463 4.694943 5.441402 4.079303 11 H 3.937389 2.766491 4.548492 4.676733 3.466784 12 C 1.508292 2.536855 2.137893 2.130625 3.455805 13 C 2.506184 3.612389 2.634135 3.170806 4.501368 14 H 2.196265 2.821329 3.073232 2.558247 3.794052 15 H 3.486463 4.481396 3.705111 4.079303 5.441402 16 H 2.766491 3.937389 2.446167 3.466784 4.676733 6 7 8 9 10 6 H 0.000000 7 C 2.137893 0.000000 8 C 2.634135 1.315650 0.000000 9 H 3.073232 1.076831 2.072352 0.000000 10 H 3.705111 2.091080 1.073284 2.415557 0.000000 11 H 2.446167 2.092447 1.074591 3.042152 1.824471 12 C 2.764333 3.066801 3.760734 3.438342 4.528009 13 C 3.988594 3.760734 4.389982 3.845603 4.922530 14 H 2.615748 3.438342 3.845603 4.063784 4.680192 15 H 4.694943 4.528009 4.922530 4.680192 5.364192 16 H 4.548492 3.955688 4.744448 3.742882 5.164669 11 12 13 14 15 11 H 0.000000 12 C 3.955688 0.000000 13 C 4.744448 1.315650 0.000000 14 H 3.742882 1.076831 2.072352 0.000000 15 H 5.164669 2.091080 1.073284 2.415557 0.000000 16 H 5.295114 2.092447 1.074591 3.042152 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256756 -0.731664 1.074526 2 6 0 0.256756 0.731664 1.074526 3 1 0 -1.341687 -0.735718 1.079002 4 1 0 0.074983 -1.211512 1.991680 5 1 0 -0.074983 1.211512 1.991680 6 1 0 1.341687 0.735718 1.079002 7 6 0 -0.256756 1.511752 -0.109837 8 6 0 0.499377 2.137430 -0.986037 9 1 0 -1.328162 1.537716 -0.214620 10 1 0 0.079195 2.680927 -1.810656 11 1 0 1.571747 2.130533 -0.917318 12 6 0 0.256756 -1.511752 -0.109837 13 6 0 -0.499377 -2.137430 -0.986037 14 1 0 1.328162 -1.537716 -0.214620 15 1 0 -0.079195 -2.680927 -1.810656 16 1 0 -1.571747 -2.130533 -0.917318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446284 2.1865278 1.7838655 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7371075581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000050 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667020 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0018 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 -0.000000276 -0.000004218 -0.000007560 2 6 -0.000008226 -0.000002412 -0.000001239 3 1 0.000001089 -0.000003008 0.000002436 4 1 -0.000004906 -0.000000357 -0.000001474 5 1 -0.000000103 -0.000003549 -0.000003710 6 1 -0.000000145 0.000003744 -0.000001459 7 6 0.000011233 0.000004141 -0.000005234 8 6 -0.000011630 0.000002079 0.000008938 9 1 -0.000001021 -0.000002392 0.000003037 10 1 0.000003458 -0.000000481 0.000002201 11 1 0.000004070 0.000000733 -0.000001654 12 6 -0.000004481 0.000001124 0.000012223 13 6 0.000011064 -0.000002520 -0.000009524 14 1 0.000001213 0.000002541 -0.000002838 15 1 0.000000544 0.000003602 0.000001940 16 1 -0.000001883 0.000000973 0.000003918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012223 RMS 0.000004833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008938 RMS 0.000003098 Search for a local minimum. Step number 7 out of a maximum of 78 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 7 DE= -8.73D-08 DEPred=-9.29D-08 R= 9.40D-01 Trust test= 9.40D-01 RLast= 4.19D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00366 0.00649 0.01718 0.02040 Eigenvalues --- 0.03199 0.03199 0.03372 0.04121 0.04685 Eigenvalues --- 0.04957 0.05418 0.05549 0.09222 0.09767 Eigenvalues --- 0.12758 0.12897 0.15864 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16057 0.20203 0.21963 Eigenvalues --- 0.22000 0.22930 0.28822 0.31464 0.31561 Eigenvalues --- 0.35175 0.35263 0.35559 0.35865 0.36311 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36806 Eigenvalues --- 0.62914 0.63069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.68578642D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88696 0.10269 0.01829 -0.01815 0.01021 Iteration 1 RMS(Cart)= 0.00022677 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.36D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93061 0.00000 0.00000 0.00002 0.00001 2.93063 R2 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R3 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R4 2.85026 0.00001 0.00001 0.00001 0.00002 2.85028 R5 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R6 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.85026 0.00001 0.00001 0.00001 0.00002 2.85028 R8 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R9 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R13 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91202 A2 1.89178 0.00000 -0.00001 -0.00001 -0.00002 1.89176 A3 1.95550 0.00000 0.00001 0.00000 0.00001 1.95552 A4 1.87556 0.00000 -0.00002 0.00001 0.00000 1.87555 A5 1.91959 0.00000 0.00000 -0.00003 -0.00003 1.91955 A6 1.90746 0.00000 0.00001 0.00004 0.00005 1.90750 A7 1.89178 0.00000 -0.00001 -0.00001 -0.00002 1.89176 A8 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91202 A9 1.95550 0.00000 0.00001 0.00000 0.00001 1.95552 A10 1.87556 0.00000 -0.00002 0.00001 0.00000 1.87555 A11 1.90746 0.00000 0.00001 0.00004 0.00005 1.90750 A12 1.91959 0.00000 0.00000 -0.00003 -0.00003 1.91955 A13 2.18126 0.00000 0.00003 -0.00004 -0.00001 2.18124 A14 2.01266 0.00000 -0.00002 0.00004 0.00002 2.01267 A15 2.08927 0.00000 -0.00001 0.00000 0.00000 2.08927 A16 2.12646 0.00000 0.00000 0.00002 0.00002 2.12648 A17 2.12691 0.00000 0.00000 -0.00002 -0.00002 2.12690 A18 2.02981 0.00000 0.00000 0.00000 -0.00001 2.02981 A19 2.18126 0.00000 0.00003 -0.00004 -0.00001 2.18124 A20 2.01266 0.00000 -0.00002 0.00004 0.00002 2.01267 A21 2.08927 0.00000 -0.00001 0.00000 0.00000 2.08927 A22 2.12646 0.00000 0.00000 0.00002 0.00002 2.12648 A23 2.12691 0.00000 0.00000 -0.00002 -0.00002 2.12690 A24 2.02981 0.00000 0.00000 0.00000 -0.00001 2.02981 D1 1.09121 0.00000 -0.00001 -0.00024 -0.00025 1.09095 D2 3.13284 0.00000 -0.00004 -0.00023 -0.00027 3.13257 D3 -1.01499 0.00000 -0.00003 -0.00028 -0.00031 -1.01529 D4 -0.95042 0.00000 0.00001 -0.00025 -0.00024 -0.95066 D5 1.09121 0.00000 -0.00001 -0.00024 -0.00025 1.09095 D6 -3.05662 0.00000 0.00000 -0.00029 -0.00029 -3.05691 D7 -3.05662 0.00000 0.00000 -0.00029 -0.00029 -3.05691 D8 -1.01499 0.00000 -0.00003 -0.00028 -0.00031 -1.01529 D9 1.12038 -0.00001 -0.00002 -0.00032 -0.00034 1.12003 D10 -2.16295 0.00000 -0.00013 0.00001 -0.00012 -2.16307 D11 0.97933 0.00000 -0.00009 0.00006 -0.00004 0.97930 D12 -0.03190 0.00000 -0.00013 -0.00002 -0.00014 -0.03204 D13 3.11038 0.00000 -0.00009 0.00003 -0.00006 3.11033 D14 2.02316 0.00000 -0.00014 0.00000 -0.00014 2.02302 D15 -1.11775 0.00000 -0.00010 0.00005 -0.00005 -1.11780 D16 -2.16295 0.00000 -0.00013 0.00001 -0.00012 -2.16307 D17 0.97933 0.00000 -0.00009 0.00006 -0.00004 0.97930 D18 2.02316 0.00000 -0.00014 0.00000 -0.00014 2.02302 D19 -1.11775 0.00000 -0.00010 0.00005 -0.00005 -1.11780 D20 -0.03190 0.00000 -0.00013 -0.00002 -0.00014 -0.03204 D21 3.11038 0.00000 -0.00009 0.00003 -0.00006 3.11033 D22 -3.13884 0.00000 0.00002 -0.00004 -0.00002 -3.13886 D23 0.00563 0.00000 0.00008 0.00005 0.00013 0.00575 D24 0.00204 0.00000 -0.00002 -0.00009 -0.00011 0.00193 D25 -3.13668 0.00000 0.00003 0.00001 0.00004 -3.13664 D26 -3.13884 0.00000 0.00002 -0.00004 -0.00002 -3.13886 D27 0.00563 0.00000 0.00008 0.00005 0.00013 0.00575 D28 0.00204 0.00000 -0.00002 -0.00009 -0.00011 0.00193 D29 -3.13668 0.00000 0.00003 0.00001 0.00004 -3.13664 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-3.864869D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,5) 1.087 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3157 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5509 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3908 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.0422 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4614 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9842 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.2892 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3908 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.5509 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.0422 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.4614 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.2892 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9842 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.9768 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.3168 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7064 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.837 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8632 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2996 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.9768 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.3168 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7064 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.837 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8632 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.5215 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.4983 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -58.1544 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -54.4553 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 62.5215 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -175.1312 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -175.1312 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -58.1544 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 64.193 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -123.9278 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 56.1116 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -1.8275 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 178.2118 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 115.9185 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.0421 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -123.9278 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 56.1116 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 115.9185 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -64.0421 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -1.8275 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 178.2118 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.8422 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.3223 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1169 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.7186 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.8422 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.3223 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1169 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576810 -0.256522 -0.517977 2 6 0 -0.516034 -0.313449 0.580875 3 1 0 0.461090 0.652808 -1.098358 4 1 0 0.428379 -1.095414 -1.193036 5 1 0 -1.488280 -0.348396 0.096115 6 1 0 -0.405785 -1.227044 1.155595 7 6 0 -0.459321 0.882556 1.498100 8 6 0 -0.333823 0.824333 2.806457 9 1 0 -0.530385 1.840252 1.010930 10 1 0 -0.301323 1.709840 3.412064 11 1 0 -0.255578 -0.112107 3.327710 12 6 0 1.967276 -0.324099 0.062524 13 6 0 2.912412 0.568943 -0.137805 14 1 0 2.166375 -1.181960 0.682200 15 1 0 3.887519 0.469110 0.299388 16 1 0 2.750199 1.439909 -0.745959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550814 0.000000 3 H 1.084949 2.169850 0.000000 4 H 1.086957 2.156420 1.751090 0.000000 5 H 2.156420 1.086957 2.495841 2.427660 0.000000 6 H 2.169850 1.084949 3.060330 2.495841 1.751090 7 C 2.536855 1.508292 2.764333 3.455805 2.130625 8 C 3.612389 2.506184 3.988594 4.501368 3.170806 9 H 2.821329 2.196265 2.615748 3.794052 2.558247 10 H 4.481396 3.486463 4.694943 5.441402 4.079303 11 H 3.937389 2.766491 4.548492 4.676733 3.466784 12 C 1.508292 2.536855 2.137893 2.130625 3.455805 13 C 2.506184 3.612389 2.634135 3.170806 4.501368 14 H 2.196265 2.821329 3.073232 2.558247 3.794052 15 H 3.486463 4.481396 3.705111 4.079303 5.441402 16 H 2.766491 3.937389 2.446167 3.466784 4.676733 6 7 8 9 10 6 H 0.000000 7 C 2.137893 0.000000 8 C 2.634135 1.315650 0.000000 9 H 3.073232 1.076831 2.072352 0.000000 10 H 3.705111 2.091080 1.073284 2.415557 0.000000 11 H 2.446167 2.092447 1.074591 3.042152 1.824471 12 C 2.764333 3.066801 3.760734 3.438342 4.528009 13 C 3.988594 3.760734 4.389982 3.845603 4.922530 14 H 2.615748 3.438342 3.845603 4.063784 4.680192 15 H 4.694943 4.528009 4.922530 4.680192 5.364192 16 H 4.548492 3.955688 4.744448 3.742882 5.164669 11 12 13 14 15 11 H 0.000000 12 C 3.955688 0.000000 13 C 4.744448 1.315650 0.000000 14 H 3.742882 1.076831 2.072352 0.000000 15 H 5.164669 2.091080 1.073284 2.415557 0.000000 16 H 5.295114 2.092447 1.074591 3.042152 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256756 -0.731664 1.074526 2 6 0 0.256756 0.731664 1.074526 3 1 0 -1.341687 -0.735718 1.079002 4 1 0 0.074983 -1.211512 1.991680 5 1 0 -0.074983 1.211512 1.991680 6 1 0 1.341687 0.735718 1.079002 7 6 0 -0.256756 1.511752 -0.109837 8 6 0 0.499377 2.137430 -0.986037 9 1 0 -1.328162 1.537716 -0.214620 10 1 0 0.079195 2.680927 -1.810656 11 1 0 1.571747 2.130533 -0.917318 12 6 0 0.256756 -1.511752 -0.109837 13 6 0 -0.499377 -2.137430 -0.986037 14 1 0 1.328162 -1.537716 -0.214620 15 1 0 -0.079195 -2.680927 -1.810656 16 1 0 -1.571747 -2.130533 -0.917318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446284 2.1865278 1.7838655 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44018 0.50066 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94781 1.01702 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12278 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23010 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40327 1.40428 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48700 1.62139 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97846 2.18679 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458656 0.248419 0.391221 0.387700 -0.045024 -0.041198 2 C 0.248419 5.458656 -0.041198 -0.045024 0.387700 0.391221 3 H 0.391221 -0.041198 0.501002 -0.023223 -0.001292 0.002908 4 H 0.387700 -0.045024 -0.023223 0.503819 -0.001410 -0.001292 5 H -0.045024 0.387700 -0.001292 -0.001410 0.503819 -0.023223 6 H -0.041198 0.391221 0.002908 -0.001292 -0.023223 0.501002 7 C -0.090303 0.267073 -0.001259 0.003923 -0.048823 -0.050524 8 C 0.000848 -0.078347 0.000081 -0.000049 0.000534 0.001954 9 H -0.000404 -0.041267 0.001946 -0.000024 -0.000154 0.002267 10 H -0.000071 0.002631 0.000001 0.000001 -0.000064 0.000056 11 H 0.000001 -0.001964 0.000004 0.000000 0.000080 0.002358 12 C 0.267073 -0.090303 -0.050524 -0.048823 0.003923 -0.001259 13 C -0.078347 0.000848 0.001954 0.000534 -0.000049 0.000081 14 H -0.041267 -0.000404 0.002267 -0.000154 -0.000024 0.001946 15 H 0.002631 -0.000071 0.000056 -0.000064 0.000001 0.000001 16 H -0.001964 0.000001 0.002358 0.000080 0.000000 0.000004 7 8 9 10 11 12 1 C -0.090303 0.000848 -0.000404 -0.000071 0.000001 0.267073 2 C 0.267073 -0.078347 -0.041267 0.002631 -0.001964 -0.090303 3 H -0.001259 0.000081 0.001946 0.000001 0.000004 -0.050524 4 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.048823 5 H -0.048823 0.000534 -0.000154 -0.000064 0.000080 0.003923 6 H -0.050524 0.001954 0.002267 0.000056 0.002358 -0.001259 7 C 5.266745 0.549012 0.398152 -0.051149 -0.055066 0.001766 8 C 0.549012 5.187647 -0.040204 0.396374 0.399978 0.000696 9 H 0.398152 -0.040204 0.461028 -0.002165 0.002328 0.000186 10 H -0.051149 0.396374 -0.002165 0.467190 -0.021817 0.000006 11 H -0.055066 0.399978 0.002328 -0.021817 0.471997 0.000027 12 C 0.001766 0.000696 0.000186 0.000006 0.000027 5.266745 13 C 0.000696 -0.000064 0.000060 0.000004 0.000000 0.549012 14 H 0.000186 0.000060 0.000019 0.000001 0.000028 0.398152 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051149 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055066 13 14 15 16 1 C -0.078347 -0.041267 0.002631 -0.001964 2 C 0.000848 -0.000404 -0.000071 0.000001 3 H 0.001954 0.002267 0.000056 0.002358 4 H 0.000534 -0.000154 -0.000064 0.000080 5 H -0.000049 -0.000024 0.000001 0.000000 6 H 0.000081 0.001946 0.000001 0.000004 7 C 0.000696 0.000186 0.000006 0.000027 8 C -0.000064 0.000060 0.000004 0.000000 9 H 0.000060 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549012 0.398152 -0.051149 -0.055066 13 C 5.187647 -0.040204 0.396374 0.399978 14 H -0.040204 0.461028 -0.002165 0.002328 15 H 0.396374 -0.002165 0.467190 -0.021817 16 H 0.399978 0.002328 -0.021817 0.471997 Mulliken charges: 1 1 C -0.457973 2 C -0.457973 3 H 0.213697 4 H 0.224008 5 H 0.224008 6 H 0.213697 7 C -0.190460 8 C -0.418524 9 H 0.218203 10 H 0.209002 11 H 0.202046 12 C -0.190460 13 C -0.418524 14 H 0.218203 15 H 0.209002 16 H 0.202046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020268 2 C -0.020268 7 C 0.027743 8 C -0.007475 12 C 0.027743 13 C -0.007475 Electronic spatial extent (au): = 735.8333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3018 YY= -41.7996 ZZ= -38.3913 XY= -0.1602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9687 ZZ= 0.4396 XY= -0.1602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2400 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9290 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1573 XYZ= -0.7353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9565 YYYY= -702.8599 ZZZZ= -250.2992 XXXY= -34.7088 XXXZ= 0.0000 YYYX= -40.9777 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1833 XXZZ= -62.3044 YYZZ= -134.0336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5188 N-N= 2.187371075581D+02 E-N=-9.757253152659D+02 KE= 2.312793606827D+02 Symmetry A KE= 1.166989161403D+02 Symmetry B KE= 1.145804445424D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|SB4510|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Gauche conformer optimization| |0,1|C,0.5768095939,-0.2565216748,-0.5179771319|C,-0.5160340557,-0.313 4490409,0.5808753927|H,0.4610904788,0.652808472,-1.0983577304|H,0.4283 793206,-1.0954144082,-1.1930356738|H,-1.4882803902,-0.3483956975,0.096 1152505|H,-0.4057849224,-1.2270443661,1.1555949583|C,-0.4593209655,0.8 825556877,1.4981002828|C,-0.3338229332,0.8243325023,2.8064565225|H,-0. 5303845261,1.8402515638,1.0109303759|H,-0.3013233776,1.7098395944,3.41 20635024|H,-0.2555784672,-0.1121065253,3.3277097548|C,1.9672762201,-0. 324098602,0.0625236044|C,2.9124115022,0.5689430812,-0.137805116|H,2.16 63746801,-1.1819602016,0.6822003088|H,3.8875189772,0.4691102031,0.2993 878092|H,2.7501992742,1.4399088604,-0.7459588676||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.691667|RMSD=8.180e-009|RMSF=4.833e-006|Dipole=- 0.0914657,-0.0713197,-0.0946604|Quadrupole=-1.1944545,1.3107359,-0.116 2814,0.2875673,1.2532665,-1.0191765|PG=C02 [X(C6H10)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:07:56 2013.