Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\ANTI ATTEMPT 2opt2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12837 2.19137 0.98596 H 1.18624 2.36717 0.91705 H -0.37807 2.65537 1.81067 C -0.5103 1.44596 0.10994 H -1.57044 1.28905 0.215 C 0.12837 0.76471 -1.07454 H -0.28036 1.18099 -1.99168 H 1.19676 0.95346 -1.07919 C -0.12837 -0.76471 -1.07454 H -1.19676 -0.95346 -1.07919 H 0.28036 -1.18099 -1.99168 C 0.5103 -1.44596 0.10994 H 1.57044 -1.28905 0.215 C -0.12837 -2.19137 0.98596 H -1.18624 -2.36717 0.91705 H 0.37807 -2.65537 1.81067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5083 estimate D2E/DX2 ! ! R6 R(6,7) 1.087 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,9) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.087 estimate D2E/DX2 ! ! R11 R(9,12) 1.5083 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3157 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3003 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.862 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8375 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7037 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.9762 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3201 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.2937 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9843 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.0445 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4607 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3872 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.5481 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.5481 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3872 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.0445 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4607 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9843 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.2937 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3201 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.9762 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7037 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.862 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8375 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3003 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.7124 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3314 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1142 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.842 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -115.9125 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.8355 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 123.9338 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 64.0454 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -178.2066 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -56.1083 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.1739 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 175.1463 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -64.1731 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.5067 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 54.4657 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 175.1463 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.479 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.5067 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.1739 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -56.1083 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 123.9338 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.2066 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 1.8355 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 64.0454 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -115.9125 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3314 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.842 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.7124 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1142 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 0.128372 2.191372 0.985958 2 1 0 1.186242 2.367167 0.917047 3 1 0 -0.378074 2.655373 1.810672 4 6 0 -0.510298 1.445955 0.109943 5 1 0 -1.570440 1.289051 0.214996 6 6 0 0.128372 0.764712 -1.074542 7 1 0 -0.280360 1.180992 -1.991677 8 1 0 1.196758 0.953460 -1.079190 9 6 0 -0.128372 -0.764712 -1.074542 10 1 0 -1.196758 -0.953460 -1.079190 11 1 0 0.280360 -1.180992 -1.991677 12 6 0 0.510298 -1.445955 0.109943 13 1 0 1.570440 -1.289051 0.214996 14 6 0 -0.128372 -2.191372 0.985958 15 1 0 -1.186242 -2.367167 0.917047 16 1 0 0.378074 -2.655373 1.810672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824476 0.000000 4 C 1.315655 2.092438 2.091089 0.000000 5 H 2.072324 3.042122 2.415524 1.076827 0.000000 6 C 2.506196 2.766474 3.486481 1.508309 2.196316 7 H 3.170842 3.466786 4.079363 2.130700 2.558396 8 H 2.634143 2.446148 3.705119 2.137903 3.073259 9 C 3.612480 3.937423 4.481494 2.536912 2.821420 10 H 3.988831 4.548650 4.695234 2.764499 2.615991 11 H 4.501361 4.676615 5.441423 3.455835 3.794203 12 C 3.760774 3.955783 4.527977 3.066718 3.438134 13 H 3.845424 3.742782 4.679890 3.438134 4.063464 14 C 4.390258 4.744812 4.922747 3.760774 3.845424 15 H 4.744812 5.295526 5.165037 3.955783 3.742782 16 H 4.922747 5.165037 5.364306 4.527977 4.679890 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084941 1.751080 0.000000 9 C 1.550824 2.156386 2.169817 0.000000 10 H 2.169817 2.495657 3.060272 1.084941 0.000000 11 H 2.156386 2.427628 2.495657 1.086963 1.751080 12 C 2.536912 3.455835 2.764499 1.508309 2.137903 13 H 2.821420 3.794203 2.615991 2.196316 3.073259 14 C 3.612480 4.501361 3.988831 2.506196 2.634143 15 H 3.937423 4.676615 4.548650 2.766474 2.446148 16 H 4.481494 5.441423 4.695234 3.486481 3.705119 11 12 13 14 15 11 H 0.000000 12 C 2.130700 0.000000 13 H 2.558396 1.076827 0.000000 14 C 3.170842 1.315655 2.072324 0.000000 15 H 3.466786 2.092438 3.042122 1.074589 0.000000 16 H 4.079363 2.091089 2.415524 1.073284 1.824476 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 -0.128372 2.191372 -0.985958 2 1 0 -1.186242 2.367167 -0.917047 3 1 0 0.378074 2.655373 -1.810672 4 6 0 0.510298 1.445955 -0.109943 5 1 0 1.570440 1.289051 -0.214996 6 6 0 -0.128372 0.764712 1.074542 7 1 0 0.280360 1.180992 1.991677 8 1 0 -1.196758 0.953460 1.079190 9 6 0 0.128372 -0.764712 1.074542 10 1 0 1.196758 -0.953460 1.079190 11 1 0 -0.280360 -1.180992 1.991677 12 6 0 -0.510298 -1.445955 -0.109943 13 1 0 -1.570440 -1.289051 -0.214996 14 6 0 0.128372 -2.191372 -0.985958 15 1 0 1.186242 -2.367167 -0.917047 16 1 0 -0.378074 -2.655373 -1.810672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448247 2.1864056 1.7837915 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 218.7353333552 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 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) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (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) = -231.691667021 A.U. after 11 cycles NFock= 11 Conv=0.45D-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) (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 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.399978 0.396375 0.549004 -0.040210 -0.078343 2 H 0.399978 0.472000 -0.021817 -0.055068 0.002328 -0.001964 3 H 0.396375 -0.021817 0.467185 -0.051148 -0.002165 0.002631 4 C 0.549004 -0.055068 -0.051148 5.266724 0.398152 0.267087 5 H -0.040210 0.002328 -0.002165 0.398152 0.461024 -0.041258 6 C -0.078343 -0.001964 0.002631 0.267087 -0.041258 5.458624 7 H 0.000533 0.000080 -0.000064 -0.048812 -0.000154 0.387700 8 H 0.001954 0.002358 0.000056 -0.050525 0.002267 0.391220 9 C 0.000848 0.000001 -0.000071 -0.090288 -0.000404 0.248411 10 H 0.000080 0.000004 0.000001 -0.001258 0.001945 -0.041203 11 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045029 12 C 0.000696 0.000027 0.000006 0.001765 0.000186 -0.090288 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.000533 0.001954 0.000848 0.000080 -0.000049 0.000696 2 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048812 -0.050525 -0.090288 -0.001258 0.003922 0.001765 5 H -0.000154 0.002267 -0.000404 0.001945 -0.000024 0.000186 6 C 0.387700 0.391220 0.248411 -0.041203 -0.045029 -0.090288 7 H 0.503818 -0.023225 -0.045029 -0.001294 -0.001409 0.003922 8 H -0.023225 0.501010 -0.041203 0.002908 -0.001294 -0.001258 9 C -0.045029 -0.041203 5.458624 0.391220 0.387700 0.267087 10 H -0.001294 0.002908 0.391220 0.501010 -0.023225 -0.050525 11 H -0.001409 -0.001294 0.387700 -0.023225 0.503818 -0.048812 12 C 0.003922 -0.001258 0.267087 -0.050525 -0.048812 5.266724 13 H -0.000024 0.001945 -0.041258 0.002267 -0.000154 0.398152 14 C -0.000049 0.000080 -0.078343 0.001954 0.000533 0.549004 15 H 0.000000 0.000004 -0.001964 0.002358 0.000080 -0.055068 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051148 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000404 0.000848 0.000001 -0.000071 7 H -0.000024 -0.000049 0.000000 0.000001 8 H 0.001945 0.000080 0.000004 0.000001 9 C -0.041258 -0.078343 -0.001964 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000154 0.000533 0.000080 -0.000064 12 C 0.398152 0.549004 -0.055068 -0.051148 13 H 0.461024 -0.040210 0.002328 -0.002165 14 C -0.040210 5.187662 0.399978 0.396375 15 H 0.002328 0.399978 0.472000 -0.021817 16 H -0.002165 0.396375 -0.021817 0.467185 Mulliken charges: 1 1 C -0.418527 2 H 0.202045 3 H 0.209005 4 C -0.190471 5 H 0.218205 6 C -0.457962 7 H 0.224007 8 H 0.213699 9 C -0.457962 10 H 0.213699 11 H 0.224007 12 C -0.190471 13 H 0.218205 14 C -0.418527 15 H 0.202045 16 H 0.209005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C 0.027734 6 C -0.020257 9 C -0.020257 12 C 0.027734 14 C -0.007477 Electronic spatial extent (au): = 735.8555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4078 YY= -41.6946 ZZ= -38.3907 XY= -0.7720 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4233 YY= -2.8636 ZZ= 0.4403 XY= -0.7720 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1954 XYZ= -0.5206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6789 ZZZZ= -250.2898 XXXY= -11.0241 XXXZ= 0.0000 YYYX= -18.4517 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3967 XXZZ= -59.5099 YYZZ= -136.8323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6514 N-N= 2.187353333552D+02 E-N=-9.757216707256D+02 KE= 2.312792674770D+02 Symmetry A KE= 1.166988584654D+02 Symmetry B KE= 1.145804090115D+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 0.000004150 -0.000001585 0.000000006 2 1 -0.000000004 0.000003501 -0.000000215 3 1 0.000001589 -0.000000008 0.000001914 4 6 -0.000001175 -0.000003003 -0.000001791 5 1 -0.000000093 -0.000001599 -0.000006469 6 6 0.000000845 -0.000005772 -0.000001934 7 1 -0.000000578 0.000003626 0.000004917 8 1 0.000001693 0.000005697 0.000003572 9 6 -0.000000845 0.000005772 -0.000001934 10 1 -0.000001693 -0.000005697 0.000003572 11 1 0.000000578 -0.000003626 0.000004917 12 6 0.000001175 0.000003003 -0.000001791 13 1 0.000000093 0.000001599 -0.000006469 14 6 -0.000004150 0.000001585 0.000000006 15 1 0.000000004 -0.000003501 -0.000000215 16 1 -0.000001589 0.000000008 0.000001914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006469 RMS 0.000003026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008255 RMS 0.000003310 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31521 0.31521 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85029 -0.00001 0.00000 -0.00003 -0.00003 2.85026 R6 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R7 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R8 2.93063 0.00000 0.00000 0.00001 0.00001 2.93064 R9 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R10 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R11 2.85029 -0.00001 0.00000 -0.00003 -0.00003 2.85026 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02981 A2 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A3 2.12647 0.00000 0.00000 0.00001 0.00001 2.12647 A4 2.08922 0.00001 0.00000 0.00004 0.00004 2.08927 A5 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A6 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A7 1.90753 0.00000 0.00000 -0.00003 -0.00003 1.90750 A8 1.91959 0.00000 0.00000 -0.00004 -0.00004 1.91955 A9 1.95555 -0.00001 0.00000 -0.00003 -0.00003 1.95552 A10 1.87554 0.00000 0.00000 0.00001 0.00001 1.87556 A11 1.89171 0.00000 0.00000 0.00004 0.00004 1.89176 A12 1.91197 0.00001 0.00000 0.00005 0.00005 1.91203 A13 1.91197 0.00001 0.00000 0.00005 0.00005 1.91203 A14 1.89171 0.00000 0.00000 0.00004 0.00004 1.89176 A15 1.95555 -0.00001 0.00000 -0.00003 -0.00003 1.95552 A16 1.87554 0.00000 0.00000 0.00001 0.00001 1.87556 A17 1.91959 0.00000 0.00000 -0.00004 -0.00004 1.91955 A18 1.90753 0.00000 0.00000 -0.00003 -0.00003 1.90750 A19 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A20 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A21 2.08922 0.00001 0.00000 0.00004 0.00004 2.08927 A22 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12647 A24 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02981 D1 3.13657 0.00000 0.00000 0.00009 0.00009 3.13666 D2 -0.00578 0.00000 0.00000 0.00007 0.00007 -0.00571 D3 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D4 3.13884 0.00000 0.00000 0.00003 0.00003 3.13886 D5 -2.02305 0.00000 0.00000 0.00003 0.00003 -2.02302 D6 0.03203 0.00000 0.00000 0.00001 0.00001 0.03204 D7 2.16305 0.00000 0.00000 0.00002 0.00002 2.16307 D8 1.11780 0.00000 0.00000 0.00002 0.00002 1.11782 D9 -3.11029 0.00000 0.00000 -0.00001 -0.00001 -3.11030 D10 -0.97927 0.00000 0.00000 0.00001 0.00001 -0.97927 D11 1.01533 0.00000 0.00000 0.00001 0.00001 1.01534 D12 3.05688 0.00000 0.00000 0.00008 0.00008 3.05696 D13 -1.12003 0.00000 0.00000 0.00005 0.00005 -1.11998 D14 -1.09095 0.00000 0.00000 0.00004 0.00004 -1.09090 D15 0.95061 0.00000 0.00000 0.00011 0.00011 0.95072 D16 3.05688 0.00000 0.00000 0.00008 0.00008 3.05696 D17 -3.13250 -0.00001 0.00000 -0.00002 -0.00002 -3.13253 D18 -1.09095 0.00000 0.00000 0.00004 0.00004 -1.09090 D19 1.01533 0.00000 0.00000 0.00001 0.00001 1.01534 D20 -0.97927 0.00000 0.00000 0.00001 0.00001 -0.97927 D21 2.16305 0.00000 0.00000 0.00002 0.00002 2.16307 D22 -3.11029 0.00000 0.00000 -0.00001 -0.00001 -3.11030 D23 0.03203 0.00000 0.00000 0.00001 0.00001 0.03204 D24 1.11780 0.00000 0.00000 0.00002 0.00002 1.11782 D25 -2.02305 0.00000 0.00000 0.00003 0.00003 -2.02302 D26 -0.00578 0.00000 0.00000 0.00007 0.00007 -0.00571 D27 3.13884 0.00000 0.00000 0.00003 0.00003 3.13886 D28 3.13657 0.00000 0.00000 0.00009 0.00009 3.13666 D29 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.887745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3003 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8375 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7037 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9762 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2937 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9843 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0445 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4607 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3872 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5481 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5481 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3872 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0445 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4607 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9843 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2937 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3201 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9762 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7037 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.862 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8375 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3003 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7124 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3314 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1142 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.842 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.9125 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8355 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9338 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0454 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.2066 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1083 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1739 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1463 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1731 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.5067 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 54.4657 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1463 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.479 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.5067 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1739 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1083 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9338 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.2066 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8355 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0454 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9125 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3314 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.842 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7124 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128372 2.191372 0.985958 2 1 0 1.186242 2.367167 0.917047 3 1 0 -0.378074 2.655373 1.810672 4 6 0 -0.510298 1.445955 0.109943 5 1 0 -1.570440 1.289051 0.214996 6 6 0 0.128372 0.764712 -1.074542 7 1 0 -0.280360 1.180992 -1.991677 8 1 0 1.196758 0.953460 -1.079190 9 6 0 -0.128372 -0.764712 -1.074542 10 1 0 -1.196758 -0.953460 -1.079190 11 1 0 0.280360 -1.180992 -1.991677 12 6 0 0.510298 -1.445955 0.109943 13 1 0 1.570440 -1.289051 0.214996 14 6 0 -0.128372 -2.191372 0.985958 15 1 0 -1.186242 -2.367167 0.917047 16 1 0 0.378074 -2.655373 1.810672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824476 0.000000 4 C 1.315655 2.092438 2.091089 0.000000 5 H 2.072324 3.042122 2.415524 1.076827 0.000000 6 C 2.506196 2.766474 3.486481 1.508309 2.196316 7 H 3.170842 3.466786 4.079363 2.130700 2.558396 8 H 2.634143 2.446148 3.705119 2.137903 3.073259 9 C 3.612480 3.937423 4.481494 2.536912 2.821420 10 H 3.988831 4.548650 4.695234 2.764499 2.615991 11 H 4.501361 4.676615 5.441423 3.455835 3.794203 12 C 3.760774 3.955783 4.527977 3.066718 3.438134 13 H 3.845424 3.742782 4.679890 3.438134 4.063464 14 C 4.390258 4.744812 4.922747 3.760774 3.845424 15 H 4.744812 5.295526 5.165037 3.955783 3.742782 16 H 4.922747 5.165037 5.364306 4.527977 4.679890 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084941 1.751080 0.000000 9 C 1.550824 2.156386 2.169817 0.000000 10 H 2.169817 2.495657 3.060272 1.084941 0.000000 11 H 2.156386 2.427628 2.495657 1.086963 1.751080 12 C 2.536912 3.455835 2.764499 1.508309 2.137903 13 H 2.821420 3.794203 2.615991 2.196316 3.073259 14 C 3.612480 4.501361 3.988831 2.506196 2.634143 15 H 3.937423 4.676615 4.548650 2.766474 2.446148 16 H 4.481494 5.441423 4.695234 3.486481 3.705119 11 12 13 14 15 11 H 0.000000 12 C 2.130700 0.000000 13 H 2.558396 1.076827 0.000000 14 C 3.170842 1.315655 2.072324 0.000000 15 H 3.466786 2.092438 3.042122 1.074589 0.000000 16 H 4.079363 2.091089 2.415524 1.073284 1.824476 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 -0.128372 2.191372 -0.985958 2 1 0 -1.186242 2.367167 -0.917047 3 1 0 0.378074 2.655373 -1.810672 4 6 0 0.510298 1.445955 -0.109943 5 1 0 1.570440 1.289051 -0.214996 6 6 0 -0.128372 0.764712 1.074542 7 1 0 0.280360 1.180992 1.991677 8 1 0 -1.196758 0.953460 1.079190 9 6 0 0.128372 -0.764712 1.074542 10 1 0 1.196758 -0.953460 1.079190 11 1 0 -0.280360 -1.180992 1.991677 12 6 0 -0.510298 -1.445955 -0.109943 13 1 0 -1.570440 -1.289051 -0.214996 14 6 0 0.128372 -2.191372 -0.985958 15 1 0 1.186242 -2.367167 -0.917047 16 1 0 -0.378074 -2.655373 -1.810672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448247 2.1864056 1.7837915 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.12 8372,2.191372,0.985958|H,1.186242,2.367167,0.917047|H,-0.378074,2.6553 73,1.810672|C,-0.510298,1.445955,0.109943|H,-1.57044,1.289051,0.214996 |C,0.128372,0.764712,-1.074542|H,-0.28036,1.180992,-1.991677|H,1.19675 8,0.95346,-1.07919|C,-0.128372,-0.764712,-1.074542|H,-1.196758,-0.9534 6,-1.07919|H,0.28036,-1.180992,-1.991677|C,0.510298,-1.445955,0.109943 |H,1.57044,-1.289051,0.214996|C,-0.128372,-2.191372,0.985958|H,-1.1862 42,-2.367167,0.917047|H,0.378074,-2.655373,1.810672||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.691667|RMSD=4.534e-009|RMSF=3.026e-006|Dipol e=0.,0.,-0.1496672|Quadrupole=1.8016486,-2.1289956,0.327347,0.5739349, 0.,0.|PG=C02 [X(C6H10)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:28:10 2013.