Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2364. 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 05-Feb-2014 ****************************************** %chk=H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.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 -2.95522 2.03748 0.02289 H -2.0392 2.31352 0.50207 H -3.80532 2.68471 0.08048 C -3.03871 0.86811 -0.65694 H -2.01792 0.67222 -0.40291 C -3.83014 -0.14681 -1.50262 H -4.8663 -0.09882 -1.24001 H -3.71407 0.08626 -2.54046 C -3.29734 -1.56624 -1.23255 H -3.41341 -1.79931 -0.19471 H -2.26117 -1.61423 -1.49516 C -4.08877 -2.58116 -2.07823 H -5.10955 -2.38527 -2.33226 C -4.18397 -3.74802 -2.76083 H -5.10407 -4.01583 -3.23687 H -3.33905 -4.40151 -2.82374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 88.86 estimate D2E/DX2 ! ! A5 A(1,4,6) 151.14 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 151.66 estimate D2E/DX2 ! ! A21 A(13,12,14) 88.34 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0003 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9997 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 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 -2.955222 2.037476 0.022890 2 1 0 -2.039204 2.313522 0.502067 3 1 0 -3.805325 2.684707 0.080477 4 6 0 -3.038706 0.868106 -0.656942 5 1 0 -2.017924 0.672215 -0.402909 6 6 0 -3.830142 -0.146812 -1.502619 7 1 0 -4.866304 -0.098823 -1.240007 8 1 0 -3.714070 0.086255 -2.540456 9 6 0 -3.297337 -1.566242 -1.232550 10 1 0 -3.413409 -1.799310 -0.194712 11 1 0 -2.261175 -1.614231 -1.495162 12 6 0 -4.088773 -2.581160 -2.078227 13 1 0 -5.109554 -2.385270 -2.332260 14 6 0 -4.183975 -3.748019 -2.760828 15 1 0 -5.104065 -4.015827 -3.236867 16 1 0 -3.339050 -4.401505 -2.823740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 1.709903 1.874385 2.734700 1.070000 0.000000 6 C 2.804243 3.644100 3.244119 1.540000 2.272510 7 H 3.132239 4.104476 3.258434 2.148263 3.067328 8 H 3.309661 4.125874 3.691825 2.148263 2.790944 9 C 3.831443 4.432196 4.478020 2.514809 2.708485 10 H 3.870169 4.391961 4.509516 2.732978 2.845902 11 H 4.015115 4.411965 4.831968 2.732978 2.545589 12 C 5.199176 5.900556 5.698220 3.875582 4.204707 13 H 5.454224 6.288012 5.764285 4.204707 4.756972 14 C 6.536886 7.210326 7.042468 5.200634 5.458024 15 H 7.203195 7.964524 7.588718 5.896993 6.287553 16 H 7.050611 7.605405 7.672437 5.705614 5.774811 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 2.790944 14 C 3.831055 4.011870 3.869242 2.807474 3.313033 15 H 4.427163 4.403056 4.386816 3.644450 4.126254 16 H 4.482070 4.832576 4.512304 3.251514 3.699830 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 3.138809 1.355200 1.702191 0.000000 15 H 4.108920 2.105120 1.864688 1.070000 0.000000 16 H 3.270448 2.105120 2.727901 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.266904 -0.021260 -0.085324 2 1 0 3.895608 0.834957 0.043219 3 1 0 3.691918 -0.957417 -0.381757 4 6 0 1.932325 0.079988 0.127315 5 1 0 2.070867 1.113020 0.369290 6 6 0 0.522417 -0.538126 0.168489 7 1 0 0.459154 -1.330177 -0.548138 8 1 0 0.331682 -0.926491 1.147107 9 6 0 -0.521922 0.542674 -0.167408 10 1 0 -0.331186 0.931038 -1.146026 11 1 0 -0.458658 1.334724 0.549219 12 6 0 -1.931829 -0.075441 -0.126234 13 1 0 -2.070371 -1.108472 -0.368209 14 6 0 -3.267705 0.013908 0.083576 15 1 0 -3.888636 -0.847597 -0.047400 16 1 0 -3.701516 0.945958 0.380208 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7220542 1.1899247 1.1538472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.6748199275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 4.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4721603. 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. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.589263700 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18817 -11.18787 -11.18035 -11.18024 -11.16916 Alpha occ. eigenvalues -- -11.16897 -1.09827 -1.05124 -1.00317 -0.88282 Alpha occ. eigenvalues -- -0.76297 -0.74285 -0.65361 -0.64141 -0.62784 Alpha occ. eigenvalues -- -0.60087 -0.54605 -0.53486 -0.51446 -0.44367 Alpha occ. eigenvalues -- -0.44168 -0.36294 -0.36068 Alpha virt. eigenvalues -- 0.17180 0.18777 0.25999 0.27592 0.29978 Alpha virt. eigenvalues -- 0.32326 0.33299 0.35082 0.35935 0.36775 Alpha virt. eigenvalues -- 0.39675 0.40161 0.41356 0.48010 0.48780 Alpha virt. eigenvalues -- 0.55846 0.62091 0.85498 0.89408 0.94757 Alpha virt. eigenvalues -- 0.98970 0.99324 1.00353 1.03674 1.07793 Alpha virt. eigenvalues -- 1.08868 1.08964 1.10557 1.12942 1.16766 Alpha virt. eigenvalues -- 1.20549 1.26266 1.28416 1.31711 1.33924 Alpha virt. eigenvalues -- 1.34799 1.35727 1.37186 1.40363 1.43380 Alpha virt. eigenvalues -- 1.43658 1.44861 1.60153 1.63535 1.69913 Alpha virt. eigenvalues -- 1.72186 1.82239 2.00020 2.01217 2.24013 Alpha virt. eigenvalues -- 2.67332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237154 0.424146 0.382648 0.528688 -0.129820 -0.009724 2 H 0.424146 0.463706 -0.024449 -0.065040 -0.016510 0.001283 3 H 0.382648 -0.024449 0.502673 -0.060967 0.008958 -0.001270 4 C 0.528688 -0.065040 -0.060967 5.340116 0.395640 0.244104 5 H -0.129820 -0.016510 0.008958 0.395640 0.576520 -0.042689 6 C -0.009724 0.001283 -0.001270 0.244104 -0.042689 5.409794 7 H -0.001457 -0.000038 0.000671 -0.046462 0.002598 0.384671 8 H -0.001139 -0.000030 0.000031 -0.043962 0.000707 0.387903 9 C 0.000421 -0.000044 -0.000046 -0.082713 -0.004190 0.266722 10 H 0.000116 -0.000005 0.000003 0.000693 0.000330 -0.046100 11 H -0.000005 -0.000004 0.000002 0.000124 0.002314 -0.046158 12 C -0.000012 0.000000 0.000001 0.005443 0.000161 -0.082906 13 H 0.000000 0.000000 0.000000 0.000164 0.000003 -0.004259 14 C 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000397 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000047 7 8 9 10 11 12 1 C -0.001457 -0.001139 0.000421 0.000116 -0.000005 -0.000012 2 H -0.000038 -0.000030 -0.000044 -0.000005 -0.000004 0.000000 3 H 0.000671 0.000031 -0.000046 0.000003 0.000002 0.000001 4 C -0.046462 -0.043962 -0.082713 0.000693 0.000124 0.005443 5 H 0.002598 0.000707 -0.004190 0.000330 0.002314 0.000161 6 C 0.384671 0.387903 0.266722 -0.046100 -0.046158 -0.082906 7 H 0.481833 -0.019968 -0.046066 -0.001293 0.003038 0.000118 8 H -0.019968 0.465703 -0.046105 0.002921 -0.001296 0.000683 9 C -0.046066 -0.046105 5.409785 0.387962 0.384684 0.243117 10 H -0.001293 0.002921 0.387962 0.465492 -0.019975 -0.043960 11 H 0.003038 -0.001296 0.384684 -0.019975 0.482046 -0.046552 12 C 0.000118 0.000683 0.243117 -0.043960 -0.046552 5.343700 13 H 0.002328 0.000324 -0.042899 0.000699 0.002617 0.395442 14 C -0.000008 0.000117 -0.009036 -0.001139 -0.001488 0.527867 15 H -0.000005 -0.000005 0.001285 -0.000030 -0.000039 -0.065603 16 H 0.000002 0.000003 -0.001292 0.000030 0.000661 -0.061163 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000164 -0.000012 0.000000 0.000001 5 H 0.000003 0.000000 0.000000 0.000000 6 C -0.004259 0.000397 -0.000043 -0.000047 7 H 0.002328 -0.000008 -0.000005 0.000002 8 H 0.000324 0.000117 -0.000005 0.000003 9 C -0.042899 -0.009036 0.001285 -0.001292 10 H 0.000699 -0.001139 -0.000030 0.000030 11 H 0.002617 -0.001488 -0.000039 0.000661 12 C 0.395442 0.527867 -0.065603 -0.061163 13 H 0.579349 -0.131878 -0.017223 0.009192 14 C -0.131878 5.238938 0.424979 0.382426 15 H -0.017223 0.424979 0.464472 -0.024680 16 H 0.009192 0.382426 -0.024680 0.503462 Mulliken charges: 1 1 C -0.431016 2 H 0.216985 3 H 0.191745 4 C -0.215816 5 H 0.205980 6 C -0.461677 7 H 0.240037 8 H 0.254113 9 C -0.461584 10 H 0.254256 11 H 0.240034 12 C -0.216334 13 H 0.206142 14 C -0.431163 15 H 0.216892 16 H 0.191405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022286 4 C -0.009836 6 C 0.032473 9 C 0.032706 12 C -0.010191 14 C -0.022866 Electronic spatial extent (au): = 1023.9437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0092 Y= -0.0036 Z= -0.0021 Tot= 0.0101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5791 YY= -37.3822 ZZ= -41.9297 XY= 2.4470 XZ= -0.2772 YZ= 1.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0512 YY= 2.2481 ZZ= -2.2994 XY= 2.4470 XZ= -0.2772 YZ= 1.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2138 YYY= -0.0203 ZZZ= 0.0013 XYY= -0.0017 XXY= -0.0733 XXZ= -0.0302 XZZ= 0.0064 YZZ= 0.0055 YYZ= -0.0082 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.3243 YYYY= -101.9472 ZZZZ= -61.6935 XXXY= 40.4392 XXXZ= -9.6838 YYYX= 3.8598 YYYZ= 3.2599 ZZZX= -0.0606 ZZZY= -0.7480 XXYY= -209.3443 XXZZ= -252.0678 YYZZ= -26.4480 XXYZ= 12.2593 YYXZ= -0.8141 ZZXY= -0.6524 N-N= 2.076748199275D+02 E-N=-9.529638064250D+02 KE= 2.311239665040D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.074486499 -0.012789530 -0.032794426 2 1 -0.002625982 0.003047148 0.000753438 3 1 0.000860064 0.012571310 0.007344784 4 6 0.066947446 0.029720937 0.038289808 5 1 0.013153131 -0.058849467 -0.029489139 6 6 0.005287127 0.023738650 0.025521633 7 1 -0.010451761 0.000319237 -0.001329811 8 1 0.000617552 0.003763222 -0.009198479 9 6 -0.005097818 -0.023882760 -0.025599194 10 1 -0.000635579 -0.003806940 0.009179710 11 1 0.010471349 -0.000305818 0.001354125 12 6 -0.068386204 -0.028985728 -0.038357706 13 1 -0.013251976 0.060142373 0.030179643 14 6 0.075912698 0.011208434 0.032426453 15 1 0.002670863 -0.003187074 -0.000823531 16 1 -0.000984410 -0.012703996 -0.007457308 ------------------------------------------------------------------- Cartesian Forces: Max 0.075912698 RMS 0.028916920 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 0.107525709 RMS 0.024295334 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 --- 0.00237 0.00237 0.00237 0.01052 0.01052 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.25473404D-01 EMin= 2.36824084D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.06966414 RMS(Int)= 0.00219602 Iteration 2 RMS(Cart)= 0.00358723 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00112 0.00000 -0.00107 -0.00107 2.02093 R2 2.02201 0.00732 0.00000 0.00699 0.00699 2.02899 R3 2.56096 -0.01465 0.00000 -0.01047 -0.01047 2.55048 R4 2.02201 0.01632 0.00000 0.01559 0.01559 2.03759 R5 2.91018 -0.02408 0.00000 -0.02788 -0.02788 2.88230 R6 2.02201 0.00981 0.00000 0.00937 0.00937 2.03137 R7 2.02201 0.00981 0.00000 0.00937 0.00937 2.03137 R8 2.91018 0.00180 0.00000 0.00209 0.00209 2.91226 R9 2.02201 0.00980 0.00000 0.00936 0.00936 2.03137 R10 2.02201 0.00982 0.00000 0.00938 0.00938 2.03139 R11 2.91018 -0.02414 0.00000 -0.02794 -0.02794 2.88223 R12 2.02201 0.01649 0.00000 0.01575 0.01575 2.03775 R13 2.56096 -0.01358 0.00000 -0.00971 -0.00971 2.55124 R14 2.02201 -0.00113 0.00000 -0.00108 -0.00108 2.02093 R15 2.02201 0.00742 0.00000 0.00709 0.00709 2.02909 A1 2.09440 -0.01116 0.00000 -0.01858 -0.01858 2.07582 A2 2.09440 -0.00320 0.00000 -0.00533 -0.00533 2.08907 A3 2.09440 0.01436 0.00000 0.02391 0.02391 2.11830 A4 1.55090 0.10534 0.00000 0.16398 0.16398 1.71488 A5 2.63789 -0.07904 0.00000 -0.10876 -0.10876 2.52913 A6 2.09440 -0.02630 0.00000 -0.05522 -0.05522 2.03918 A7 1.91063 0.00213 0.00000 0.00459 0.00459 1.91523 A8 1.91063 -0.00159 0.00000 -0.00368 -0.00368 1.90695 A9 1.91063 -0.00065 0.00000 -0.00046 -0.00046 1.91017 A10 1.91063 -0.00143 0.00000 -0.00339 -0.00339 1.90725 A11 1.91063 -0.00008 0.00000 0.00036 0.00035 1.91099 A12 1.91063 0.00162 0.00000 0.00258 0.00258 1.91321 A13 1.91063 0.00165 0.00000 0.00264 0.00264 1.91327 A14 1.91063 -0.00008 0.00000 0.00037 0.00036 1.91100 A15 1.91063 -0.00068 0.00000 -0.00051 -0.00051 1.91012 A16 1.91063 -0.00144 0.00000 -0.00340 -0.00340 1.90724 A17 1.91063 -0.00162 0.00000 -0.00376 -0.00376 1.90687 A18 1.91063 0.00217 0.00000 0.00467 0.00467 1.91530 A19 2.09440 -0.02706 0.00000 -0.05670 -0.05670 2.03770 A20 2.64697 -0.08047 0.00000 -0.11073 -0.11073 2.53624 A21 1.54182 0.10753 0.00000 0.16742 0.16742 1.70924 A22 2.09440 -0.00310 0.00000 -0.00516 -0.00516 2.08924 A23 2.09440 0.01445 0.00000 0.02407 0.02407 2.11846 A24 2.09440 -0.01136 0.00000 -0.01891 -0.01891 2.07548 D1 0.00000 -0.00011 0.00000 -0.00040 -0.00041 -0.00041 D2 3.14159 0.00012 0.00000 0.00043 0.00044 -3.14116 D3 3.14159 -0.00008 0.00000 -0.00030 -0.00031 3.14128 D4 0.00000 0.00015 0.00000 0.00053 0.00054 0.00053 D5 -0.52360 0.00112 0.00000 0.00362 0.00363 -0.51997 D6 1.57080 -0.00030 0.00000 0.00002 0.00003 1.57082 D7 -2.61799 0.00031 0.00000 0.00065 0.00065 -2.61734 D8 2.61799 0.00139 0.00000 0.00457 0.00456 2.62256 D9 -1.57080 -0.00003 0.00000 0.00097 0.00097 -1.56983 D10 0.52360 0.00058 0.00000 0.00160 0.00159 0.52519 D11 1.04720 0.00137 0.00000 0.00326 0.00326 1.05045 D12 -1.04720 0.00217 0.00000 0.00558 0.00558 -1.04162 D13 3.14159 -0.00002 0.00000 -0.00005 -0.00005 3.14154 D14 -1.04720 -0.00079 0.00000 -0.00231 -0.00231 -1.04950 D15 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14158 D16 1.04720 -0.00219 0.00000 -0.00561 -0.00561 1.04158 D17 3.14159 0.00002 0.00000 0.00004 0.00004 -3.14155 D18 1.04720 0.00082 0.00000 0.00237 0.00237 1.04957 D19 -1.04720 -0.00138 0.00000 -0.00326 -0.00326 -1.05046 D20 -0.52360 -0.00058 0.00000 -0.00158 -0.00158 -0.52518 D21 2.61799 -0.00030 0.00000 -0.00061 -0.00062 2.61738 D22 1.57080 0.00003 0.00000 -0.00097 -0.00096 1.56984 D23 -1.57080 0.00031 0.00000 0.00000 0.00000 -1.57080 D24 -2.61799 -0.00140 0.00000 -0.00458 -0.00458 -2.62257 D25 0.52360 -0.00112 0.00000 -0.00361 -0.00362 0.51998 D26 3.14159 -0.00012 0.00000 -0.00042 -0.00043 3.14116 D27 0.00000 -0.00015 0.00000 -0.00052 -0.00053 -0.00054 D28 0.00000 0.00012 0.00000 0.00042 0.00043 0.00043 D29 3.14159 0.00009 0.00000 0.00032 0.00033 -3.14126 Item Value Threshold Converged? Maximum Force 0.107526 0.000450 NO RMS Force 0.024295 0.000300 NO Maximum Displacement 0.239070 0.001800 NO RMS Displacement 0.070187 0.001200 NO Predicted change in Energy=-5.112702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982321 2.010411 0.003084 2 1 0 -2.096055 2.343625 0.500261 3 1 0 -3.860997 2.626409 0.039148 4 6 0 -2.977253 0.831503 -0.653976 5 1 0 -1.956260 0.547684 -0.454885 6 6 0 -3.810848 -0.136174 -1.487702 7 1 0 -4.845442 -0.059661 -1.206110 8 1 0 -3.707012 0.112136 -2.528420 9 6 0 -3.317750 -1.576395 -1.247659 10 1 0 -3.421604 -1.824776 -0.206964 11 1 0 -2.283145 -1.652915 -1.529234 12 6 0 -4.151412 -2.544000 -2.081338 13 1 0 -5.172265 -2.258759 -2.279574 14 6 0 -4.155618 -3.721892 -2.741048 15 1 0 -5.045432 -4.048895 -3.235997 16 1 0 -3.280824 -4.343216 -2.781431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069432 0.000000 3 H 1.073697 1.845972 0.000000 4 C 1.349658 2.096494 2.117336 0.000000 5 H 1.844480 2.038934 2.862375 1.078248 0.000000 6 C 2.741665 3.611359 3.156842 1.525247 2.230218 7 H 3.036209 4.030709 3.120059 2.142231 3.046405 8 H 3.246095 4.092387 3.596899 2.136253 2.748524 9 C 3.813404 4.462547 4.428832 2.503272 2.644590 10 H 3.865973 4.430893 4.479585 2.730034 2.799511 11 H 4.031972 4.486222 4.823075 2.724004 2.470570 12 C 5.143369 5.897290 5.595885 3.848381 4.125840 13 H 5.313398 6.194554 5.564240 4.124363 4.642015 14 C 6.462676 7.179024 6.936657 5.145660 5.319116 15 H 7.173790 7.970117 7.529219 5.895972 6.197266 16 H 6.943429 7.542349 7.541083 5.603208 5.575678 6 7 8 9 10 6 C 0.000000 7 H 1.074957 0.000000 8 H 1.074957 1.753293 0.000000 9 C 1.541104 2.153149 2.154764 0.000000 10 H 2.154803 2.478153 3.036814 1.074954 0.000000 11 H 2.153161 3.034507 2.478140 1.074964 1.753289 12 C 2.503201 2.723902 2.729914 1.525212 2.136161 13 H 2.643083 2.468840 2.798220 2.229282 2.747521 14 C 3.814068 4.030363 3.866035 2.745066 3.249524 15 H 4.459834 4.480449 4.427890 3.612704 4.093723 16 H 4.433267 4.824781 4.482835 3.163719 3.604198 11 12 13 14 15 11 H 0.000000 12 C 2.142259 0.000000 13 H 3.045829 1.078333 0.000000 14 C 3.042254 1.350061 1.840458 0.000000 15 H 4.035343 2.096954 2.033572 1.069428 0.000000 16 H 3.130668 2.117837 2.859085 1.073750 1.845832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.229138 -0.044491 -0.091012 2 1 0 3.909937 0.775985 -0.007250 3 1 0 3.611575 -1.011721 -0.357536 4 6 0 1.913714 0.152125 0.138287 5 1 0 1.951788 1.205665 0.364612 6 6 0 0.542182 -0.513410 0.186674 7 1 0 0.511765 -1.333084 -0.508122 8 1 0 0.362337 -0.883206 1.179870 9 6 0 -0.541504 0.517018 -0.185947 10 1 0 -0.361734 0.886816 -1.179153 11 1 0 -0.511084 1.336710 0.508838 12 6 0 -1.912966 -0.148585 -0.137612 13 1 0 -1.949399 -1.202213 -0.364198 14 6 0 -3.230469 0.038728 0.089909 15 1 0 -3.905562 -0.786259 0.004347 16 1 0 -3.620200 1.002998 0.356799 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3676413 1.2144216 1.1773795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.5893688532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.021240 -0.000160 -0.001673 Ang= 2.44 deg. 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 canonical form, NReq=4721709. 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) = -231.638438391 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051619033 -0.023229442 -0.030250631 2 1 -0.000935022 0.001921997 0.000578911 3 1 0.001215077 0.006370850 0.004226799 4 6 0.055647754 0.029074818 0.034102900 5 1 0.002351804 -0.032712652 -0.018976975 6 6 0.002504289 0.019406971 0.020207269 7 1 -0.007251553 0.000426144 -0.001868038 8 1 -0.000212549 0.001583815 -0.006546621 9 6 -0.002231988 -0.019614441 -0.020277088 10 1 0.000202066 -0.001606954 0.006540593 11 1 0.007272847 -0.000403941 0.001897495 12 6 -0.056983922 -0.028919542 -0.034462591 13 1 -0.002313654 0.033227511 0.019283966 14 6 0.052708579 0.022749233 0.030366957 15 1 0.000929237 -0.001881703 -0.000563763 16 1 -0.001283931 -0.006392663 -0.004259184 ------------------------------------------------------------------- Cartesian Forces: Max 0.056983922 RMS 0.022153075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068481701 RMS 0.016579509 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.92D-02 DEPred=-5.11D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0085D-01 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10426023 RMS(Int)= 0.02094467 Iteration 2 RMS(Cart)= 0.04100338 RMS(Int)= 0.00084588 Iteration 3 RMS(Cart)= 0.00113919 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02093 0.00009 -0.00215 0.00000 -0.00215 2.01879 R2 2.02899 0.00280 0.01397 0.00000 0.01397 2.04297 R3 2.55048 -0.02524 -0.02095 0.00000 -0.02095 2.52954 R4 2.03759 0.00733 0.03117 0.00000 0.03117 2.06877 R5 2.88230 -0.01378 -0.05576 0.00000 -0.05576 2.82654 R6 2.03137 0.00652 0.01874 0.00000 0.01874 2.05011 R7 2.03137 0.00668 0.01873 0.00000 0.01873 2.05011 R8 2.91226 0.00188 0.00417 0.00000 0.00417 2.91644 R9 2.03137 0.00668 0.01872 0.00000 0.01872 2.05009 R10 2.03139 0.00653 0.01876 0.00000 0.01876 2.05015 R11 2.88223 -0.01379 -0.05589 0.00000 -0.05589 2.82634 R12 2.03775 0.00743 0.03149 0.00000 0.03149 2.06925 R13 2.55124 -0.02527 -0.01942 0.00000 -0.01942 2.53182 R14 2.02093 0.00006 -0.00216 0.00000 -0.00216 2.01876 R15 2.02909 0.00281 0.01417 0.00000 0.01417 2.04327 A1 2.07582 -0.00637 -0.03716 0.00000 -0.03716 2.03866 A2 2.08907 -0.00190 -0.01066 0.00000 -0.01066 2.07841 A3 2.11830 0.00827 0.04781 0.00000 0.04781 2.16611 A4 1.71488 0.06738 0.32796 0.00000 0.32796 2.04284 A5 2.52913 -0.05905 -0.21752 0.00000 -0.21752 2.31161 A6 2.03918 -0.00833 -0.11044 0.00000 -0.11044 1.92874 A7 1.91523 0.00094 0.00919 0.00000 0.00919 1.92442 A8 1.90695 -0.00115 -0.00736 0.00000 -0.00734 1.89961 A9 1.91017 0.00227 -0.00093 0.00000 -0.00094 1.90923 A10 1.90725 -0.00099 -0.00677 0.00000 -0.00675 1.90049 A11 1.91099 -0.00084 0.00071 0.00000 0.00068 1.91167 A12 1.91321 -0.00023 0.00516 0.00000 0.00516 1.91837 A13 1.91327 -0.00020 0.00528 0.00000 0.00527 1.91854 A14 1.91100 -0.00084 0.00073 0.00000 0.00070 1.91170 A15 1.91012 0.00222 -0.00102 0.00000 -0.00104 1.90909 A16 1.90724 -0.00100 -0.00680 0.00000 -0.00677 1.90046 A17 1.90687 -0.00116 -0.00752 0.00000 -0.00751 1.89936 A18 1.91530 0.00098 0.00934 0.00000 0.00934 1.92464 A19 2.03770 -0.00843 -0.11339 0.00000 -0.11339 1.92431 A20 2.53624 -0.06005 -0.22145 0.00000 -0.22145 2.31479 A21 1.70924 0.06848 0.33484 0.00000 0.33484 2.04408 A22 2.08924 -0.00199 -0.01031 0.00000 -0.01031 2.07893 A23 2.11846 0.00836 0.04813 0.00000 0.04813 2.16660 A24 2.07548 -0.00637 -0.03782 0.00000 -0.03782 2.03766 D1 -0.00041 0.00000 -0.00081 0.00000 -0.00094 -0.00135 D2 -3.14116 0.00024 0.00088 0.00000 0.00100 -3.14016 D3 3.14128 0.00005 -0.00062 0.00000 -0.00074 3.14054 D4 0.00053 0.00029 0.00107 0.00000 0.00119 0.00173 D5 -0.51997 0.00130 0.00725 0.00000 0.00735 -0.51262 D6 1.57082 -0.00005 0.00005 0.00000 0.00012 1.57095 D7 -2.61734 0.00035 0.00131 0.00000 0.00139 -2.61595 D8 2.62256 0.00155 0.00913 0.00000 0.00906 2.63162 D9 -1.56983 0.00020 0.00193 0.00000 0.00183 -1.56800 D10 0.52519 0.00060 0.00319 0.00000 0.00310 0.52829 D11 1.05045 0.00016 0.00651 0.00000 0.00652 1.05697 D12 -1.04162 0.00203 0.01116 0.00000 0.01116 -1.03045 D13 3.14154 -0.00002 -0.00010 0.00000 -0.00010 3.14144 D14 -1.04950 -0.00186 -0.00461 0.00000 -0.00461 -1.05411 D15 -3.14158 0.00001 0.00003 0.00000 0.00003 -3.14154 D16 1.04158 -0.00204 -0.01123 0.00000 -0.01123 1.03035 D17 -3.14155 0.00001 0.00009 0.00000 0.00009 -3.14146 D18 1.04957 0.00188 0.00474 0.00000 0.00473 1.05430 D19 -1.05046 -0.00017 -0.00653 0.00000 -0.00653 -1.05699 D20 -0.52518 -0.00060 -0.00315 0.00000 -0.00306 -0.52824 D21 2.61738 -0.00034 -0.00124 0.00000 -0.00132 2.61605 D22 1.56984 -0.00021 -0.00192 0.00000 -0.00181 1.56802 D23 -1.57080 0.00005 0.00000 0.00000 -0.00008 -1.57087 D24 -2.62257 -0.00155 -0.00915 0.00000 -0.00908 -2.63165 D25 0.51998 -0.00129 -0.00724 0.00000 -0.00734 0.51264 D26 3.14116 -0.00024 -0.00086 0.00000 -0.00098 3.14018 D27 -0.00054 -0.00029 -0.00107 0.00000 -0.00119 -0.00173 D28 0.00043 0.00000 0.00087 0.00000 0.00100 0.00143 D29 -3.14126 -0.00005 0.00066 0.00000 0.00079 -3.14048 Item Value Threshold Converged? Maximum Force 0.068482 0.000450 NO RMS Force 0.016580 0.000300 NO Maximum Displacement 0.480745 0.001800 NO RMS Displacement 0.143871 0.001200 NO Predicted change in Energy=-3.695437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036707 1.932236 -0.046600 2 1 0 -2.220220 2.373421 0.482512 3 1 0 -3.967257 2.482495 -0.053847 4 6 0 -2.857720 0.752174 -0.652567 5 1 0 -1.865542 0.296602 -0.571933 6 6 0 -3.769674 -0.117355 -1.458483 7 1 0 -4.797306 0.016841 -1.137683 8 1 0 -3.688407 0.163173 -2.503302 9 6 0 -3.361419 -1.594650 -1.277540 10 1 0 -3.442759 -1.875384 -0.232794 11 1 0 -2.333756 -1.728869 -1.598289 12 6 0 -4.273552 -2.463957 -2.083300 13 1 0 -5.264374 -2.004360 -2.161165 14 6 0 -4.098733 -3.645040 -2.691162 15 1 0 -4.916983 -4.083840 -3.219507 16 1 0 -3.169828 -4.198404 -2.686183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068295 0.000000 3 H 1.081092 1.830769 0.000000 4 C 1.338574 2.079244 2.140923 0.000000 5 H 2.079159 2.356020 3.076321 1.094744 0.000000 6 C 2.594509 3.517419 2.961631 1.495741 2.140806 7 H 2.821154 3.849659 2.818357 2.130269 2.998930 8 H 3.096721 3.994478 3.384795 2.112387 2.659102 9 C 3.749610 4.488397 4.299718 2.480299 2.512442 10 H 3.833734 4.478684 4.392975 2.724434 2.705578 11 H 4.038016 4.601240 4.773805 2.706382 2.318440 12 C 5.000445 5.848059 5.355360 3.794084 3.962755 13 H 4.993063 5.951544 5.123980 3.958071 4.401380 14 C 6.263195 7.058533 6.672286 5.003146 5.001481 15 H 7.056625 7.916672 7.351200 5.849511 5.958961 16 H 6.676067 7.357395 7.224922 5.361084 5.135785 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084871 1.765215 0.000000 9 C 1.543312 2.162922 2.167799 0.000000 10 H 2.167915 2.496826 3.061252 1.084861 0.000000 11 H 2.162958 3.054299 2.496788 1.084891 1.765201 12 C 2.480087 2.706079 2.724079 1.495637 2.112110 13 H 2.507724 2.313205 2.701653 2.137731 2.655849 14 C 3.751312 4.038647 3.834859 2.597318 3.099283 15 H 4.488934 4.600423 4.478780 3.519529 3.996382 16 H 4.303722 4.776486 4.396103 2.966567 3.389695 11 12 13 14 15 11 H 0.000000 12 C 2.130352 0.000000 13 H 2.996873 1.094998 0.000000 14 C 2.825106 1.339782 2.081213 0.000000 15 H 3.853219 2.080623 2.359026 1.068283 0.000000 16 H 2.825090 2.142424 3.078408 1.081249 1.830331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.128066 -0.087473 -0.096874 2 1 0 3.903608 0.647226 -0.099329 3 1 0 3.423268 -1.108676 -0.293748 4 6 0 1.868675 0.296622 0.144345 5 1 0 1.700225 1.362190 0.330505 6 6 0 0.579890 -0.458718 0.220075 7 1 0 0.616697 -1.330142 -0.425070 8 1 0 0.424797 -0.785265 1.242942 9 6 0 -0.579276 0.460320 -0.219831 10 1 0 -0.424412 0.786853 -1.242728 11 1 0 -0.616078 1.331797 0.425275 12 6 0 -1.867837 -0.295210 -0.144241 13 1 0 -1.694402 -1.360123 -0.331053 14 6 0 -3.129764 0.084953 0.096662 15 1 0 -3.903236 -0.651909 0.098472 16 1 0 -3.428990 1.105077 0.293916 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2210561 1.2831651 1.2406497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2160085801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 0.043695 -0.000551 -0.003675 Ang= 5.03 deg. 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 canonical form, NReq=4721959. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.680051755 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007157410 -0.026406999 -0.016471580 2 1 0.001508720 0.003473350 0.002003831 3 1 0.003357547 -0.004732635 -0.000892226 4 6 0.024674208 0.019584139 0.018380710 5 1 -0.007018833 0.009800604 0.001257030 6 6 -0.004534085 0.006935080 0.007656095 7 1 -0.000964785 0.000249879 -0.003088702 8 1 -0.001722653 -0.002787723 -0.001773436 9 6 0.004992679 -0.007194562 -0.007691200 10 1 0.001726257 0.002798923 0.001794580 11 1 0.000986632 -0.000217519 0.003127683 12 6 -0.025058738 -0.020297439 -0.018913854 13 1 0.006911840 -0.010302927 -0.001559791 14 6 0.007302584 0.027530400 0.017155794 15 1 -0.001615875 -0.003328530 -0.001957457 16 1 -0.003388090 0.004895958 0.000972522 ------------------------------------------------------------------- Cartesian Forces: Max 0.027530400 RMS 0.010777744 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 0.032687977 RMS 0.008337178 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01274 0.01277 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04335 Eigenvalues --- 0.04337 0.05369 0.05386 0.08681 0.08684 Eigenvalues --- 0.12380 0.12382 0.15342 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17449 0.19477 0.21955 Eigenvalues --- 0.22000 0.22710 0.28515 0.28519 0.30228 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38181 Eigenvalues --- 0.53926 0.54299 RFO step: Lambda=-1.72868776D-02 EMin= 2.36689006D-03 Quartic linear search produced a step of 0.11096. Iteration 1 RMS(Cart)= 0.09851903 RMS(Int)= 0.00482540 Iteration 2 RMS(Cart)= 0.00808746 RMS(Int)= 0.00025929 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00025900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01879 0.00358 -0.00024 0.00979 0.00955 2.02834 R2 2.04297 -0.00529 0.00155 -0.01370 -0.01215 2.03082 R3 2.52954 -0.03104 -0.00232 -0.05982 -0.06214 2.46740 R4 2.06877 -0.01035 0.00346 -0.02672 -0.02326 2.04551 R5 2.82654 0.01267 -0.00619 0.04283 0.03664 2.86319 R6 2.05011 0.00003 0.00208 0.00106 0.00314 2.05325 R7 2.05011 0.00086 0.00208 0.00336 0.00544 2.05555 R8 2.91644 0.00287 0.00046 0.01042 0.01088 2.92732 R9 2.05009 0.00087 0.00208 0.00340 0.00548 2.05557 R10 2.05015 0.00004 0.00208 0.00108 0.00316 2.05331 R11 2.82634 0.01286 -0.00620 0.04349 0.03729 2.86363 R12 2.06925 -0.01047 0.00349 -0.02704 -0.02354 2.04570 R13 2.53182 -0.03269 -0.00216 -0.06286 -0.06502 2.46680 R14 2.01876 0.00357 -0.00024 0.00978 0.00954 2.02830 R15 2.04327 -0.00541 0.00157 -0.01401 -0.01244 2.03083 A1 2.03866 0.00013 -0.00412 -0.00080 -0.00492 2.03374 A2 2.07841 0.00481 -0.00118 0.02949 0.02831 2.10672 A3 2.16611 -0.00494 0.00531 -0.02870 -0.02339 2.14272 A4 2.04284 0.00454 0.03639 0.02326 0.05962 2.10247 A5 2.31161 -0.02171 -0.02414 -0.10641 -0.13057 2.18104 A6 1.92874 0.01717 -0.01225 0.08313 0.07085 1.99958 A7 1.92442 -0.00219 0.00102 0.00090 0.00190 1.92632 A8 1.89961 -0.00088 -0.00081 0.01002 0.00951 1.90912 A9 1.90923 0.01002 -0.00010 0.05292 0.05263 1.96186 A10 1.90049 0.00026 -0.00075 -0.02299 -0.02430 1.87619 A11 1.91167 -0.00284 0.00008 -0.01403 -0.01463 1.89704 A12 1.91837 -0.00445 0.00057 -0.02727 -0.02734 1.89103 A13 1.91854 -0.00446 0.00058 -0.02740 -0.02747 1.89107 A14 1.91170 -0.00287 0.00008 -0.01428 -0.01489 1.89681 A15 1.90909 0.01004 -0.00011 0.05302 0.05272 1.96180 A16 1.90046 0.00025 -0.00075 -0.02313 -0.02445 1.87601 A17 1.89936 -0.00088 -0.00083 0.01007 0.00955 1.90892 A18 1.92464 -0.00216 0.00104 0.00127 0.00229 1.92693 A19 1.92431 0.01800 -0.01258 0.08757 0.07496 1.99927 A20 2.31479 -0.02225 -0.02457 -0.10902 -0.13362 2.18117 A21 2.04408 0.00424 0.03716 0.02143 0.05856 2.10264 A22 2.07893 0.00466 -0.00114 0.02866 0.02752 2.10645 A23 2.16660 -0.00500 0.00534 -0.02906 -0.02372 2.14288 A24 2.03766 0.00034 -0.00420 0.00039 -0.00381 2.03386 D1 -0.00135 0.00017 -0.00010 0.00199 0.00186 0.00052 D2 -3.14016 0.00053 0.00011 0.01498 0.01512 -3.12504 D3 3.14054 0.00026 -0.00008 0.00433 0.00422 -3.13843 D4 0.00173 0.00063 0.00013 0.01731 0.01747 0.01920 D5 -0.51262 0.00183 0.00082 0.05980 0.06086 -0.45176 D6 1.57095 0.00029 0.00001 0.03839 0.03811 1.60906 D7 -2.61595 0.00034 0.00015 0.04293 0.04319 -2.57276 D8 2.63162 0.00219 0.00101 0.07220 0.07341 2.70503 D9 -1.56800 0.00065 0.00020 0.05079 0.05066 -1.51734 D10 0.52829 0.00070 0.00034 0.05533 0.05574 0.58403 D11 1.05697 -0.00239 0.00072 -0.02830 -0.02710 1.02988 D12 -1.03045 0.00182 0.00124 0.02576 0.02687 -1.00359 D13 3.14144 -0.00001 -0.00001 -0.00004 -0.00005 3.14139 D14 -1.05411 -0.00418 -0.00051 -0.05373 -0.05364 -1.10775 D15 -3.14154 0.00002 0.00000 0.00033 0.00033 -3.14122 D16 1.03035 -0.00180 -0.00125 -0.02547 -0.02659 1.00376 D17 -3.14146 -0.00001 0.00001 -0.00009 -0.00007 -3.14153 D18 1.05430 0.00419 0.00053 0.05397 0.05389 1.10819 D19 -1.05699 0.00237 -0.00072 0.02817 0.02698 -1.03002 D20 -0.52824 -0.00071 -0.00034 -0.05577 -0.05617 -0.58441 D21 2.61605 -0.00035 -0.00015 -0.04312 -0.04336 2.57270 D22 1.56802 -0.00067 -0.00020 -0.05132 -0.05119 1.51683 D23 -1.57087 -0.00030 -0.00001 -0.03867 -0.03837 -1.60925 D24 -2.63165 -0.00220 -0.00101 -0.07264 -0.07387 -2.70552 D25 0.51264 -0.00183 -0.00081 -0.05999 -0.06105 0.45159 D26 3.14018 -0.00054 -0.00011 -0.01514 -0.01527 3.12491 D27 -0.00173 -0.00064 -0.00013 -0.01748 -0.01763 -0.01936 D28 0.00143 -0.00016 0.00011 -0.00187 -0.00174 -0.00031 D29 -3.14048 -0.00026 0.00009 -0.00421 -0.00410 3.13861 Item Value Threshold Converged? Maximum Force 0.032688 0.000450 NO RMS Force 0.008337 0.000300 NO Maximum Displacement 0.321372 0.001800 NO RMS Displacement 0.099717 0.001200 NO Predicted change in Energy=-9.857754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032430 1.883681 -0.062762 2 1 0 -2.284707 2.434703 0.475165 3 1 0 -4.015546 2.316355 -0.097053 4 6 0 -2.740103 0.747231 -0.635344 5 1 0 -1.737347 0.344146 -0.574743 6 6 0 -3.711629 -0.098025 -1.433660 7 1 0 -4.731491 0.090200 -1.109605 8 1 0 -3.647114 0.173595 -2.484972 9 6 0 -3.420968 -1.613957 -1.302956 10 1 0 -3.485536 -1.885638 -0.251650 11 1 0 -2.400925 -1.801891 -1.626703 12 6 0 -4.392855 -2.459290 -2.101199 13 1 0 -5.395692 -2.056032 -2.161108 14 6 0 -4.100923 -3.595466 -2.673814 15 1 0 -4.849097 -4.146189 -3.211379 16 1 0 -3.117872 -4.028341 -2.640061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073350 0.000000 3 H 1.074663 1.826813 0.000000 4 C 1.305690 2.070792 2.092526 0.000000 5 H 2.075942 2.402569 3.050899 1.082437 0.000000 6 C 2.503564 3.477705 2.776349 1.515133 2.197963 7 H 2.683144 3.740981 2.548255 2.149939 3.052124 8 H 3.028091 3.966255 3.229446 2.138422 2.706525 9 C 3.731289 4.565573 4.153923 2.546466 2.683103 10 H 3.801151 4.542642 4.238108 2.763130 2.851752 11 H 4.053166 4.730760 4.680468 2.756058 2.480410 12 C 4.986720 5.918877 5.192855 3.893853 4.152233 13 H 5.050683 6.065877 5.028209 4.151914 4.654127 14 C 6.162818 7.041140 6.449543 4.986602 5.051053 15 H 7.040838 7.967110 7.222071 5.918561 6.066131 16 H 6.449944 7.222862 6.894046 5.193042 5.028920 6 7 8 9 10 6 C 0.000000 7 H 1.086535 0.000000 8 H 1.087748 1.753414 0.000000 9 C 1.549070 2.158473 2.154912 0.000000 10 H 2.154954 2.488459 3.042084 1.087761 0.000000 11 H 2.158326 3.046135 2.488405 1.086563 1.753330 12 C 2.546615 2.756417 2.763239 1.515369 2.138489 13 H 2.683103 2.480551 2.851955 2.198042 2.706245 14 C 3.731170 4.053209 3.800976 2.503591 3.028050 15 H 4.565277 4.730569 4.542351 3.477618 3.966029 16 H 4.153954 4.680645 4.237973 2.776502 3.229684 11 12 13 14 15 11 H 0.000000 12 C 2.150606 0.000000 13 H 3.052672 1.082538 0.000000 14 C 2.683905 1.305377 2.075850 0.000000 15 H 3.741721 2.070335 2.402206 1.073330 0.000000 16 H 2.549115 2.092337 3.050879 1.074667 1.826864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076810 -0.132964 -0.103758 2 1 0 3.950551 0.488232 -0.156408 3 1 0 3.226081 -1.185515 -0.261094 4 6 0 1.903251 0.386110 0.137383 5 1 0 1.795256 1.452651 0.287368 6 6 0 0.613168 -0.400049 0.252562 7 1 0 0.682185 -1.325090 -0.313207 8 1 0 0.443789 -0.665358 1.293772 9 6 0 -0.613168 0.400416 -0.252389 10 1 0 -0.443857 0.665695 -1.293631 11 1 0 -0.681762 1.325595 0.313260 12 6 0 -1.903371 -0.386031 -0.137419 13 1 0 -1.794961 -1.452551 -0.287990 14 6 0 -3.076788 0.132581 0.103707 15 1 0 -3.950220 -0.489047 0.155983 16 1 0 -3.226470 1.185019 0.261435 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4345371 1.2972133 1.2531343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8409121766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 0.040088 -0.001666 0.002614 Ang= 4.61 deg. 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 canonical form, NReq=4722035. 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) = -231.688576434 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000718146 0.010878254 0.008028525 2 1 -0.001011017 0.001833363 0.000426965 3 1 0.000025994 -0.000764708 -0.000147175 4 6 0.002682683 -0.016809023 -0.008372032 5 1 -0.002778639 0.003869706 0.000184116 6 6 -0.002162367 -0.002200650 -0.002079447 7 1 0.001276312 0.002146280 -0.000409746 8 1 0.000246217 -0.000130336 0.000426452 9 6 0.002096033 0.002171184 0.002077367 10 1 -0.000252107 0.000141799 -0.000429392 11 1 -0.001322517 -0.002194570 0.000361910 12 6 -0.002703603 0.017292672 0.008652832 13 1 0.002845930 -0.003897255 -0.000198413 14 6 -0.000647823 -0.011227248 -0.008218509 15 1 0.001019926 -0.001874951 -0.000446546 16 1 -0.000033169 0.000765481 0.000143091 ------------------------------------------------------------------- Cartesian Forces: Max 0.017292672 RMS 0.005032927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014551688 RMS 0.002795132 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.52D-03 DEPred=-9.86D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 8.4853D-01 1.0517D+00 Trust test= 8.65D-01 RLast= 3.51D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01279 0.01281 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03977 Eigenvalues --- 0.03982 0.05354 0.05434 0.09121 0.09213 Eigenvalues --- 0.12632 0.12738 0.14605 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18269 0.19298 0.21972 Eigenvalues --- 0.22000 0.22711 0.28519 0.28521 0.30138 Eigenvalues --- 0.37099 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37313 Eigenvalues --- 0.53930 0.64988 RFO step: Lambda=-2.76404426D-03 EMin= 2.36823638D-03 Quartic linear search produced a step of -0.05897. Iteration 1 RMS(Cart)= 0.08766944 RMS(Int)= 0.00289795 Iteration 2 RMS(Cart)= 0.00409953 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00001311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00045 -0.00056 0.00184 0.00127 2.02961 R2 2.03082 -0.00033 0.00072 -0.00177 -0.00105 2.02976 R3 2.46740 0.01410 0.00366 0.01870 0.02237 2.48976 R4 2.04551 -0.00400 0.00137 -0.01165 -0.01028 2.03523 R5 2.86319 -0.00072 -0.00216 0.00004 -0.00212 2.86106 R6 2.05325 -0.00095 -0.00019 -0.00202 -0.00221 2.05105 R7 2.05555 -0.00043 -0.00032 -0.00057 -0.00089 2.05466 R8 2.92732 -0.00080 -0.00064 -0.00170 -0.00234 2.92498 R9 2.05557 -0.00044 -0.00032 -0.00058 -0.00090 2.05467 R10 2.05331 -0.00097 -0.00019 -0.00207 -0.00226 2.05105 R11 2.86363 -0.00086 -0.00220 -0.00037 -0.00257 2.86107 R12 2.04570 -0.00408 0.00139 -0.01185 -0.01046 2.03524 R13 2.46680 0.01455 0.00383 0.01923 0.02306 2.48987 R14 2.02830 0.00047 -0.00056 0.00189 0.00133 2.02963 R15 2.03083 -0.00033 0.00073 -0.00181 -0.00108 2.02975 A1 2.03374 -0.00095 0.00029 -0.00612 -0.00583 2.02791 A2 2.10672 0.00325 -0.00167 0.02034 0.01867 2.12539 A3 2.14272 -0.00230 0.00138 -0.01421 -0.01283 2.12989 A4 2.10247 -0.00255 -0.00352 -0.00600 -0.00951 2.09296 A5 2.18104 0.00030 0.00770 -0.01149 -0.00379 2.17725 A6 1.99958 0.00225 -0.00418 0.01747 0.01329 2.01288 A7 1.92632 -0.00099 -0.00011 -0.01156 -0.01166 1.91466 A8 1.90912 0.00038 -0.00056 0.00186 0.00128 1.91041 A9 1.96186 -0.00126 -0.00310 -0.00089 -0.00397 1.95789 A10 1.87619 -0.00041 0.00143 -0.00432 -0.00292 1.87327 A11 1.89704 0.00170 0.00086 0.01016 0.01103 1.90807 A12 1.89103 0.00066 0.00161 0.00489 0.00652 1.89755 A13 1.89107 0.00064 0.00162 0.00491 0.00655 1.89762 A14 1.89681 0.00174 0.00088 0.01039 0.01127 1.90808 A15 1.96180 -0.00125 -0.00311 -0.00085 -0.00394 1.95786 A16 1.87601 -0.00040 0.00144 -0.00413 -0.00272 1.87329 A17 1.90892 0.00039 -0.00056 0.00201 0.00143 1.91035 A18 1.92693 -0.00106 -0.00014 -0.01217 -0.01229 1.91464 A19 1.99927 0.00227 -0.00442 0.01787 0.01345 2.01272 A20 2.18117 0.00029 0.00788 -0.01180 -0.00392 2.17725 A21 2.10264 -0.00256 -0.00345 -0.00608 -0.00953 2.09311 A22 2.10645 0.00330 -0.00162 0.02054 0.01892 2.12536 A23 2.14288 -0.00232 0.00140 -0.01435 -0.01295 2.12993 A24 2.03386 -0.00098 0.00022 -0.00619 -0.00597 2.02789 D1 0.00052 0.00027 -0.00011 0.00809 0.00798 0.00849 D2 -3.12504 0.00023 -0.00089 0.00941 0.00851 -3.11653 D3 -3.13843 0.00022 -0.00025 0.00700 0.00675 -3.13167 D4 0.01920 0.00019 -0.00103 0.00832 0.00729 0.02649 D5 -0.45176 0.00131 -0.00359 0.17043 0.16683 -0.28493 D6 1.60906 0.00045 -0.00225 0.15938 0.15715 1.76621 D7 -2.57276 0.00071 -0.00255 0.16624 0.16367 -2.40909 D8 2.70503 0.00132 -0.00433 0.17185 0.16752 2.87255 D9 -1.51734 0.00045 -0.00299 0.16080 0.15784 -1.35949 D10 0.58403 0.00072 -0.00329 0.16767 0.16436 0.74839 D11 1.02988 -0.00011 0.00160 -0.00506 -0.00348 1.02639 D12 -1.00359 -0.00093 -0.00158 -0.00844 -0.01006 -1.01364 D13 3.14139 0.00002 0.00000 0.00025 0.00025 -3.14154 D14 -1.10775 0.00079 0.00316 0.00304 0.00622 -1.10154 D15 -3.14122 -0.00002 -0.00002 -0.00034 -0.00036 -3.14157 D16 1.00376 0.00092 0.00157 0.00836 0.00995 1.01371 D17 -3.14153 0.00000 0.00000 0.00003 0.00003 -3.14150 D18 1.10819 -0.00081 -0.00318 -0.00335 -0.00654 1.10165 D19 -1.03002 0.00014 -0.00159 0.00534 0.00377 -1.02625 D20 -0.58441 -0.00071 0.00331 -0.16751 -0.16418 -0.74859 D21 2.57270 -0.00071 0.00256 -0.16646 -0.16388 2.40881 D22 1.51683 -0.00044 0.00302 -0.16050 -0.15750 1.35933 D23 -1.60925 -0.00044 0.00226 -0.15945 -0.15721 -1.76645 D24 -2.70552 -0.00132 0.00436 -0.17158 -0.16722 -2.87274 D25 0.45159 -0.00132 0.00360 -0.17053 -0.16693 0.28466 D26 3.12491 -0.00023 0.00090 -0.00926 -0.00835 3.11655 D27 -0.01936 -0.00019 0.00104 -0.00817 -0.00713 -0.02649 D28 -0.00031 -0.00027 0.00010 -0.00834 -0.00824 -0.00855 D29 3.13861 -0.00023 0.00024 -0.00726 -0.00701 3.13160 Item Value Threshold Converged? Maximum Force 0.014552 0.000450 NO RMS Force 0.002795 0.000300 NO Maximum Displacement 0.205447 0.001800 NO RMS Displacement 0.087994 0.001200 NO Predicted change in Energy=-1.835786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036464 1.852367 -0.040800 2 1 0 -2.305360 2.431857 0.491370 3 1 0 -4.044773 2.221580 -0.014375 4 6 0 -2.712280 0.750917 -0.687011 5 1 0 -1.691792 0.406657 -0.683460 6 6 0 -3.679837 -0.099054 -1.483005 7 1 0 -4.699424 0.156582 -1.212606 8 1 0 -3.562516 0.114560 -2.542616 9 6 0 -3.453236 -1.612885 -1.253319 10 1 0 -3.570637 -1.826593 -0.193730 11 1 0 -2.433645 -1.868535 -1.523692 12 6 0 -4.420763 -2.462827 -2.049383 13 1 0 -5.441246 -2.118529 -2.052720 14 6 0 -4.096494 -3.564150 -2.695879 15 1 0 -4.827603 -4.143601 -3.228103 16 1 0 -3.088163 -3.933261 -2.722516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074024 0.000000 3 H 1.074105 1.823610 0.000000 4 C 1.317527 2.092779 2.095429 0.000000 5 H 2.076351 2.420357 3.046004 1.076997 0.000000 6 C 2.510364 3.491826 2.770449 1.514009 2.201667 7 H 2.648443 3.716444 2.475589 2.139679 3.064047 8 H 3.091243 4.019375 3.326274 2.138018 2.653561 9 C 3.694844 4.552087 4.072839 2.541118 2.739703 10 H 3.720682 4.494962 4.079789 2.761098 2.959273 11 H 4.050614 4.750821 4.647882 2.763910 2.536303 12 C 4.956974 5.906631 5.121161 3.886274 4.188910 13 H 5.059527 6.083765 4.994150 4.188811 4.723329 14 C 6.124684 7.022735 6.377131 4.956954 5.059617 15 H 7.022728 7.964473 7.173311 5.906610 6.083861 16 H 6.377128 7.173323 6.791995 5.121142 4.994245 6 7 8 9 10 6 C 0.000000 7 H 1.085367 0.000000 8 H 1.087277 1.750214 0.000000 9 C 1.547833 2.164638 2.158308 0.000000 10 H 2.158367 2.499051 3.047197 1.087283 0.000000 11 H 2.164651 3.054771 2.499044 1.085368 1.750231 12 C 2.541098 2.763902 2.760941 1.514011 2.137980 13 H 2.739602 2.536183 2.959107 2.201568 2.653347 14 C 3.694801 4.050613 3.720421 2.510417 3.091339 15 H 4.552043 4.750814 4.494694 3.491873 4.019441 16 H 4.072789 4.647882 4.079489 2.770553 3.326498 11 12 13 14 15 11 H 0.000000 12 C 2.139667 0.000000 13 H 3.063990 1.077004 0.000000 14 C 2.648433 1.317581 2.076495 0.000000 15 H 3.716447 2.092821 2.420537 1.074033 0.000000 16 H 2.475615 2.095497 3.046125 1.074096 1.823598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056117 -0.146970 -0.128418 2 1 0 3.952399 0.439253 -0.209345 3 1 0 3.161829 -1.201362 -0.303879 4 6 0 1.894275 0.399152 0.167806 5 1 0 1.825575 1.461932 0.328126 6 6 0 0.597497 -0.365405 0.329184 7 1 0 0.698768 -1.353916 -0.107408 8 1 0 0.384940 -0.498814 1.387103 9 6 0 -0.597507 0.365406 -0.329351 10 1 0 -0.385060 0.498768 -1.387305 11 1 0 -0.698779 1.353930 0.107215 12 6 0 -1.894281 -0.399144 -0.167893 13 1 0 -1.825460 -1.461895 -0.328390 14 6 0 -3.056106 0.146971 0.128655 15 1 0 -3.952376 -0.439277 0.209642 16 1 0 -3.161809 1.201316 0.304347 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4386257 1.3074515 1.2702740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7859388709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.031073 0.000678 0.001409 Ang= 3.57 deg. 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 canonical form, NReq=4722153. 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) = -231.690652492 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001586794 -0.002019397 0.000514047 2 1 -0.000250359 -0.000484917 -0.000054646 3 1 -0.000374575 -0.000054608 -0.000389994 4 6 -0.001848045 0.000499925 -0.000685115 5 1 0.000316350 0.001238427 -0.000482108 6 6 -0.000379264 0.000402014 0.000255366 7 1 0.000211021 0.000536790 -0.000332918 8 1 0.000781819 -0.000704636 0.000248933 9 6 0.000384434 -0.000420317 -0.000254281 10 1 -0.000776751 0.000713530 -0.000250680 11 1 -0.000210031 -0.000533047 0.000335965 12 6 0.001874027 -0.000536750 0.000655762 13 1 -0.000318300 -0.001261970 0.000470718 14 6 -0.001631555 0.002077990 -0.000485180 15 1 0.000253541 0.000489114 0.000057803 16 1 0.000380894 0.000057850 0.000396328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077990 RMS 0.000809062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424279 RMS 0.000633950 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 Update second derivatives using D2CorX and points 4 5 DE= -2.08D-03 DEPred=-1.84D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 1.4270D+00 1.7047D+00 Trust test= 1.13D+00 RLast= 5.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00237 0.00237 0.01265 0.01271 Eigenvalues --- 0.02681 0.02681 0.02682 0.02731 0.03989 Eigenvalues --- 0.04012 0.05327 0.05423 0.09122 0.09279 Eigenvalues --- 0.12639 0.12721 0.14891 0.15999 0.16000 Eigenvalues --- 0.16000 0.16044 0.18099 0.18551 0.21959 Eigenvalues --- 0.22000 0.22713 0.28511 0.28519 0.30470 Eigenvalues --- 0.37058 0.37172 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37886 Eigenvalues --- 0.53930 0.81259 RFO step: Lambda=-1.53292604D-03 EMin= 1.42799178D-03 Quartic linear search produced a step of 0.73744. Iteration 1 RMS(Cart)= 0.10794163 RMS(Int)= 0.02887338 Iteration 2 RMS(Cart)= 0.03841524 RMS(Int)= 0.00051330 Iteration 3 RMS(Cart)= 0.00070926 RMS(Int)= 0.00003336 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02961 -0.00046 0.00094 -0.00247 -0.00153 2.02808 R2 2.02976 0.00032 -0.00078 0.00205 0.00128 2.03104 R3 2.48976 -0.00234 0.01649 -0.01295 0.00355 2.49331 R4 2.03523 -0.00010 -0.00758 0.00408 -0.00350 2.03173 R5 2.86106 -0.00140 -0.00157 -0.00803 -0.00959 2.85147 R6 2.05105 -0.00015 -0.00163 0.00033 -0.00130 2.04975 R7 2.05466 -0.00030 -0.00066 -0.00073 -0.00139 2.05327 R8 2.92498 -0.00044 -0.00172 -0.00163 -0.00335 2.92163 R9 2.05467 -0.00030 -0.00067 -0.00074 -0.00141 2.05326 R10 2.05105 -0.00016 -0.00167 0.00034 -0.00132 2.04973 R11 2.86107 -0.00140 -0.00189 -0.00786 -0.00976 2.85131 R12 2.03524 -0.00010 -0.00771 0.00413 -0.00358 2.03166 R13 2.48987 -0.00242 0.01701 -0.01333 0.00368 2.49354 R14 2.02963 -0.00047 0.00098 -0.00251 -0.00153 2.02809 R15 2.02975 0.00033 -0.00080 0.00209 0.00129 2.03104 A1 2.02791 0.00035 -0.00430 0.00478 0.00048 2.02840 A2 2.12539 0.00005 0.01377 -0.00705 0.00671 2.13210 A3 2.12989 -0.00040 -0.00946 0.00227 -0.00720 2.12269 A4 2.09296 -0.00092 -0.00701 -0.00082 -0.00789 2.08507 A5 2.17725 0.00030 -0.00280 0.00311 0.00027 2.17751 A6 2.01288 0.00063 0.00980 -0.00203 0.00773 2.02060 A7 1.91466 0.00007 -0.00860 0.00436 -0.00421 1.91046 A8 1.91041 0.00015 0.00095 -0.00169 -0.00074 1.90966 A9 1.95789 -0.00059 -0.00293 -0.00493 -0.00785 1.95003 A10 1.87327 0.00009 -0.00215 0.00635 0.00412 1.87739 A11 1.90807 0.00027 0.00813 -0.00064 0.00745 1.91551 A12 1.89755 0.00003 0.00481 -0.00301 0.00176 1.89931 A13 1.89762 0.00002 0.00483 -0.00312 0.00167 1.89929 A14 1.90808 0.00027 0.00831 -0.00074 0.00752 1.91560 A15 1.95786 -0.00059 -0.00291 -0.00493 -0.00784 1.95003 A16 1.87329 0.00009 -0.00201 0.00625 0.00417 1.87746 A17 1.91035 0.00016 0.00105 -0.00167 -0.00061 1.90973 A18 1.91464 0.00008 -0.00906 0.00465 -0.00438 1.91026 A19 2.01272 0.00065 0.00992 -0.00199 0.00788 2.02060 A20 2.17725 0.00030 -0.00289 0.00316 0.00023 2.17748 A21 2.09311 -0.00095 -0.00703 -0.00092 -0.00800 2.08511 A22 2.12536 0.00005 0.01395 -0.00709 0.00686 2.13222 A23 2.12993 -0.00041 -0.00955 0.00224 -0.00731 2.12262 A24 2.02789 0.00036 -0.00440 0.00485 0.00045 2.02835 D1 0.00849 -0.00013 0.00588 -0.00507 0.00077 0.00926 D2 -3.11653 -0.00032 0.00628 -0.02465 -0.01833 -3.13486 D3 -3.13167 -0.00010 0.00498 -0.00323 0.00171 -3.12997 D4 0.02649 -0.00029 0.00538 -0.02281 -0.01739 0.00910 D5 -0.28493 0.00071 0.12303 0.15291 0.27598 -0.00895 D6 1.76621 0.00094 0.11589 0.16216 0.27808 2.04429 D7 -2.40909 0.00070 0.12070 0.15398 0.27470 -2.13440 D8 2.87255 0.00053 0.12354 0.13413 0.25765 3.13020 D9 -1.35949 0.00077 0.11640 0.14338 0.25975 -1.09974 D10 0.74839 0.00053 0.12121 0.13520 0.25636 1.00475 D11 1.02639 0.00016 -0.00257 0.00722 0.00466 1.03105 D12 -1.01364 -0.00011 -0.00742 0.00191 -0.00556 -1.01920 D13 -3.14154 0.00000 0.00019 -0.00018 0.00001 -3.14154 D14 -1.10154 0.00027 0.00458 0.00542 0.01006 -1.09148 D15 -3.14157 0.00000 -0.00026 0.00011 -0.00015 3.14146 D16 1.01371 0.00011 0.00734 -0.00198 0.00541 1.01912 D17 -3.14150 0.00000 0.00002 -0.00013 -0.00011 3.14158 D18 1.10165 -0.00027 -0.00482 -0.00544 -0.01032 1.09133 D19 -1.02625 -0.00017 0.00278 -0.00753 -0.00476 -1.03101 D20 -0.74859 -0.00053 -0.12107 -0.13528 -0.25631 -1.00490 D21 2.40881 -0.00070 -0.12086 -0.15368 -0.27455 2.13426 D22 1.35933 -0.00077 -0.11615 -0.14359 -0.25971 1.09962 D23 -1.76645 -0.00094 -0.11593 -0.16199 -0.27795 -2.04440 D24 -2.87274 -0.00053 -0.12332 -0.13427 -0.25757 -3.13031 D25 0.28466 -0.00070 -0.12310 -0.15267 -0.27582 0.00885 D26 3.11655 0.00032 -0.00616 0.02449 0.01828 3.13484 D27 -0.02649 0.00029 -0.00526 0.02274 0.01743 -0.00905 D28 -0.00855 0.00013 -0.00608 0.00531 -0.00072 -0.00927 D29 3.13160 0.00010 -0.00517 0.00355 -0.00157 3.13002 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.345482 0.001800 NO RMS Displacement 0.145379 0.001200 NO Predicted change in Energy=-1.684529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047011 1.774971 -0.019181 2 1 0 -2.333735 2.371801 0.516372 3 1 0 -4.079602 2.048351 0.099879 4 6 0 -2.683359 0.760279 -0.780090 5 1 0 -1.641164 0.510486 -0.865947 6 6 0 -3.633609 -0.111132 -1.564017 7 1 0 -4.652011 0.221982 -1.395428 8 1 0 -3.426239 -0.007719 -2.625562 9 6 0 -3.499557 -1.600747 -1.172380 10 1 0 -3.706915 -1.704137 -0.110836 11 1 0 -2.481223 -1.933983 -1.341063 12 6 0 -4.449703 -2.472110 -1.956326 13 1 0 -5.491881 -2.222418 -1.870419 14 6 0 -4.085912 -3.486789 -2.717399 15 1 0 -4.799038 -4.083732 -3.253043 16 1 0 -3.053277 -3.760019 -2.836406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073213 0.000000 3 H 1.074781 1.823770 0.000000 4 C 1.319403 2.097630 2.093554 0.000000 5 H 2.071797 2.419701 3.040366 1.075146 0.000000 6 C 2.507589 3.490366 2.762396 1.508933 2.200807 7 H 2.623329 3.694740 2.428831 2.131665 3.070633 8 H 3.180412 4.089918 3.475966 2.132477 2.559546 9 C 3.595850 4.471260 3.907814 2.528739 2.829282 10 H 3.542325 4.346526 3.776832 2.751167 3.121230 11 H 3.977917 4.691651 4.526600 2.759456 2.628092 12 C 4.874194 5.835669 4.979912 3.866762 4.239422 13 H 5.038212 6.064446 4.910811 4.239469 4.827603 14 C 6.003816 6.917404 6.210867 4.874209 5.038142 15 H 6.917504 7.871475 7.025818 5.835755 6.064424 16 H 6.210710 7.025531 6.588799 4.979797 4.910600 6 7 8 9 10 6 C 0.000000 7 H 1.084679 0.000000 8 H 1.086542 1.751716 0.000000 9 C 1.546060 2.168004 2.157510 0.000000 10 H 2.157493 2.500663 3.046385 1.086537 0.000000 11 H 2.168060 3.059977 2.500696 1.084668 1.751744 12 C 2.528662 2.759287 2.751105 1.508848 2.132451 13 H 2.829236 2.627943 3.121219 2.200701 2.559462 14 C 3.595820 3.977820 3.542249 2.507598 3.180512 15 H 4.471306 4.691644 4.346515 3.490418 4.090069 16 H 3.907702 4.526445 3.776680 2.762355 3.476007 11 12 13 14 15 11 H 0.000000 12 C 2.131441 0.000000 13 H 3.070418 1.075109 0.000000 14 C 2.623077 1.319526 2.071897 0.000000 15 H 3.694503 2.097817 2.419953 1.073221 0.000000 16 H 2.428519 2.093623 3.040418 1.074781 1.823748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992217 -0.187217 -0.151791 2 1 0 3.906449 0.345240 -0.331942 3 1 0 3.034406 -1.255148 -0.265358 4 6 0 1.875889 0.428794 0.187574 5 1 0 1.870251 1.499857 0.281009 6 6 0 0.562080 -0.260652 0.462249 7 1 0 0.680426 -1.330492 0.328210 8 1 0 0.273538 -0.089569 1.495713 9 6 0 -0.562106 0.260541 -0.462340 10 1 0 -0.273541 0.089464 -1.495793 11 1 0 -0.680613 1.330347 -0.328271 12 6 0 -1.875854 -0.428817 -0.187617 13 1 0 -1.870281 -1.499837 -0.281136 14 6 0 -2.992204 0.187324 0.151917 15 1 0 -3.906537 -0.344958 0.332124 16 1 0 -3.034229 1.255260 0.265498 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7443548 1.3435661 1.3202140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6846263724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996245 0.086521 0.001366 0.003027 Ang= 9.93 deg. 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 canonical form, NReq=4722294. 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) = -231.692231603 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059581 -0.003745727 -0.001860463 2 1 0.000438078 -0.000533017 0.000001903 3 1 0.000099953 0.000408005 -0.000329035 4 6 -0.001388560 0.004572371 0.003221504 5 1 0.001277975 -0.000302022 -0.000898094 6 6 0.000575134 0.002882402 -0.000075020 7 1 -0.000435515 -0.000596241 -0.000323409 8 1 -0.000060805 -0.001037531 0.000122955 9 6 -0.000543228 -0.002872538 0.000073903 10 1 0.000061564 0.001031990 -0.000120530 11 1 0.000453706 0.000614973 0.000338511 12 6 0.001407429 -0.004723160 -0.003330903 13 1 -0.001306925 0.000299953 0.000891360 14 6 0.000022227 0.003857733 0.001951936 15 1 -0.000443984 0.000548284 0.000007054 16 1 -0.000097468 -0.000405477 0.000328328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723160 RMS 0.001659394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004538726 RMS 0.000916318 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 5 6 DE= -1.58D-03 DEPred=-1.68D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-01 DXNew= 2.4000D+00 2.7810D+00 Trust test= 9.37D-01 RLast= 9.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00237 0.00237 0.01255 0.01256 Eigenvalues --- 0.02681 0.02681 0.02687 0.02716 0.04042 Eigenvalues --- 0.04063 0.05327 0.05436 0.09062 0.09446 Eigenvalues --- 0.12592 0.12670 0.14906 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.18253 0.18793 0.21957 Eigenvalues --- 0.22000 0.22751 0.28519 0.28670 0.30609 Eigenvalues --- 0.37113 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37293 0.37904 Eigenvalues --- 0.53930 0.81062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.85987959D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41405 -0.41405 Iteration 1 RMS(Cart)= 0.07833492 RMS(Int)= 0.00211594 Iteration 2 RMS(Cart)= 0.00299350 RMS(Int)= 0.00002127 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00002115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 0.00000 -0.00063 0.00065 0.00002 2.02810 R2 2.03104 -0.00003 0.00053 -0.00044 0.00009 2.03113 R3 2.49331 -0.00437 0.00147 -0.00451 -0.00304 2.49027 R4 2.03173 0.00138 -0.00145 0.00428 0.00283 2.03456 R5 2.85147 0.00053 -0.00397 0.00413 0.00015 2.85162 R6 2.04975 0.00018 -0.00054 0.00054 0.00000 2.04975 R7 2.05327 -0.00023 -0.00057 -0.00064 -0.00121 2.05206 R8 2.92163 0.00158 -0.00139 0.00810 0.00672 2.92835 R9 2.05326 -0.00023 -0.00058 -0.00062 -0.00121 2.05205 R10 2.04973 0.00018 -0.00055 0.00056 0.00001 2.04974 R11 2.85131 0.00059 -0.00404 0.00430 0.00026 2.85157 R12 2.03166 0.00141 -0.00148 0.00436 0.00288 2.03454 R13 2.49354 -0.00454 0.00152 -0.00470 -0.00317 2.49037 R14 2.02809 -0.00001 -0.00064 0.00064 0.00000 2.02810 R15 2.03104 -0.00003 0.00054 -0.00044 0.00010 2.03114 A1 2.02840 0.00033 0.00020 0.00089 0.00108 2.02948 A2 2.13210 -0.00093 0.00278 -0.00578 -0.00301 2.12908 A3 2.12269 0.00060 -0.00298 0.00490 0.00191 2.12460 A4 2.08507 0.00041 -0.00326 0.00424 0.00093 2.08600 A5 2.17751 0.00017 0.00011 0.00205 0.00211 2.17962 A6 2.02060 -0.00058 0.00320 -0.00630 -0.00315 2.01745 A7 1.91046 0.00060 -0.00174 0.00779 0.00603 1.91649 A8 1.90966 0.00053 -0.00031 0.00787 0.00754 1.91720 A9 1.95003 -0.00013 -0.00325 -0.00073 -0.00398 1.94606 A10 1.87739 0.00010 0.00171 -0.00054 0.00111 1.87850 A11 1.91551 -0.00052 0.00308 -0.00677 -0.00369 1.91182 A12 1.89931 -0.00057 0.00073 -0.00766 -0.00693 1.89238 A13 1.89929 -0.00057 0.00069 -0.00762 -0.00694 1.89236 A14 1.91560 -0.00054 0.00311 -0.00687 -0.00376 1.91185 A15 1.95003 -0.00013 -0.00324 -0.00072 -0.00396 1.94607 A16 1.87746 0.00009 0.00173 -0.00060 0.00106 1.87852 A17 1.90973 0.00052 -0.00025 0.00776 0.00748 1.91722 A18 1.91026 0.00063 -0.00181 0.00802 0.00619 1.91646 A19 2.02060 -0.00057 0.00326 -0.00634 -0.00312 2.01748 A20 2.17748 0.00017 0.00009 0.00207 0.00212 2.17960 A21 2.08511 0.00039 -0.00331 0.00425 0.00089 2.08599 A22 2.13222 -0.00095 0.00284 -0.00590 -0.00308 2.12914 A23 2.12262 0.00061 -0.00303 0.00499 0.00195 2.12457 A24 2.02835 0.00034 0.00019 0.00093 0.00111 2.02945 D1 0.00926 -0.00019 0.00032 -0.00452 -0.00421 0.00505 D2 -3.13486 -0.00032 -0.00759 -0.01121 -0.01879 3.12954 D3 -3.12997 -0.00038 0.00071 -0.01547 -0.01477 3.13845 D4 0.00910 -0.00051 -0.00720 -0.02216 -0.02935 -0.02025 D5 -0.00895 -0.00007 0.11427 0.03500 0.14926 0.14031 D6 2.04429 0.00071 0.11514 0.04348 0.15865 2.20294 D7 -2.13440 0.00026 0.11374 0.03869 0.15243 -1.98197 D8 3.13020 -0.00019 0.10668 0.02854 0.13520 -3.01779 D9 -1.09974 0.00059 0.10755 0.03702 0.14459 -0.95516 D10 1.00475 0.00014 0.10615 0.03223 0.13836 1.14312 D11 1.03105 -0.00019 0.00193 -0.00423 -0.00230 1.02875 D12 -1.01920 0.00033 -0.00230 0.00486 0.00254 -1.01666 D13 -3.14154 -0.00001 0.00000 -0.00009 -0.00008 3.14157 D14 -1.09148 -0.00051 0.00416 -0.00893 -0.00476 -1.09623 D15 3.14146 0.00001 -0.00006 0.00015 0.00009 3.14154 D16 1.01912 -0.00033 0.00224 -0.00479 -0.00254 1.01659 D17 3.14158 0.00000 -0.00005 0.00003 -0.00001 3.14156 D18 1.09133 0.00052 -0.00427 0.00912 0.00483 1.09616 D19 -1.03101 0.00018 -0.00197 0.00417 0.00221 -1.02880 D20 -1.00490 -0.00014 -0.10612 -0.03189 -0.13800 -1.14290 D21 2.13426 -0.00026 -0.11368 -0.03865 -0.15233 1.98193 D22 1.09962 -0.00059 -0.10753 -0.03672 -0.14426 0.95536 D23 -2.04440 -0.00071 -0.11508 -0.04348 -0.15859 -2.20300 D24 -3.13031 0.00019 -0.10665 -0.02825 -0.13487 3.01800 D25 0.00885 0.00007 -0.11420 -0.03501 -0.14920 -0.14036 D26 3.13484 0.00032 0.00757 0.01144 0.01900 -3.12935 D27 -0.00905 0.00051 0.00722 0.02217 0.02937 0.02032 D28 -0.00927 0.00019 -0.00030 0.00443 0.00414 -0.00513 D29 3.13002 0.00038 -0.00065 0.01516 0.01452 -3.13865 Item Value Threshold Converged? Maximum Force 0.004539 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.199480 0.001800 NO RMS Displacement 0.078525 0.001200 NO Predicted change in Energy=-2.969751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.051954 1.728157 -0.006521 2 1 0 -2.344093 2.327340 0.533593 3 1 0 -4.089751 1.957594 0.153444 4 6 0 -2.672600 0.769859 -0.827703 5 1 0 -1.622999 0.572182 -0.963422 6 6 0 -3.609582 -0.120085 -1.606925 7 1 0 -4.628431 0.236637 -1.500981 8 1 0 -3.357423 -0.086389 -2.662605 9 6 0 -3.523461 -1.591811 -1.129522 10 1 0 -3.775596 -1.625476 -0.073838 11 1 0 -2.504632 -1.948569 -1.235503 12 6 0 -4.460448 -2.481741 -1.908700 13 1 0 -5.510038 -2.283940 -1.773137 14 6 0 -4.081076 -3.440049 -2.729944 15 1 0 -4.788886 -4.039161 -3.270201 16 1 0 -3.043264 -3.669465 -2.889879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073224 0.000000 3 H 1.074827 1.824431 0.000000 4 C 1.317795 2.094466 2.093246 0.000000 5 H 2.072161 2.416943 3.041648 1.076643 0.000000 6 C 2.507637 3.489007 2.765179 1.509014 2.199964 7 H 2.635019 3.705230 2.447242 2.136095 3.071511 8 H 3.231203 4.131417 3.555883 2.137524 2.515782 9 C 3.536331 4.417760 3.816407 2.528348 2.884824 10 H 3.431479 4.247697 3.603990 2.742726 3.202301 11 H 3.915134 4.630212 4.438455 2.753973 2.684304 12 C 4.829636 5.794050 4.908926 3.864953 4.274472 13 H 5.025936 6.050464 4.870271 4.274411 4.891027 14 C 5.931819 6.850588 6.119522 4.829664 5.026006 15 H 6.850584 7.808853 6.940548 5.794060 6.050500 16 H 6.119489 6.940509 6.482341 4.908926 4.870313 6 7 8 9 10 6 C 0.000000 7 H 1.084679 0.000000 8 H 1.085901 1.751907 0.000000 9 C 1.549615 2.168446 2.155042 0.000000 10 H 2.155021 2.496303 3.040621 1.085898 0.000000 11 H 2.168461 3.058778 2.496315 1.084676 1.751914 12 C 2.528331 2.753912 2.742764 1.508986 2.137506 13 H 2.884723 2.684140 3.202209 2.199948 2.515846 14 C 3.536331 3.915094 3.431508 2.507642 3.231237 15 H 4.417737 4.630154 4.247666 3.489030 4.131509 16 H 3.816383 4.438403 3.603995 2.765157 3.555880 11 12 13 14 15 11 H 0.000000 12 C 2.136044 0.000000 13 H 3.071480 1.076634 0.000000 14 C 2.634966 1.317846 2.072197 0.000000 15 H 3.705184 2.094543 2.417036 1.073223 0.000000 16 H 2.447155 2.093277 3.041672 1.074832 1.824422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953857 -0.225717 -0.142685 2 1 0 3.873959 0.255272 -0.414478 3 1 0 2.966379 -1.300288 -0.122791 4 6 0 1.870058 0.460468 0.159163 5 1 0 1.898226 1.536358 0.130415 6 6 0 0.540815 -0.146966 0.535009 7 1 0 0.648196 -1.219371 0.657254 8 1 0 0.204504 0.260170 1.483859 9 6 0 -0.540827 0.146961 -0.535020 10 1 0 -0.204482 -0.260157 -1.483862 11 1 0 -0.648260 1.219361 -0.657247 12 6 0 -1.870041 -0.460488 -0.159207 13 1 0 -1.898161 -1.536366 -0.130266 14 6 0 -2.953870 0.225728 0.142690 15 1 0 -3.873955 -0.255203 0.414639 16 1 0 -2.966357 1.300303 0.122778 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8276224 1.3651208 1.3482865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0880070128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996203 0.087032 0.001143 0.001913 Ang= 9.99 deg. 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 canonical form, NReq=4722294. 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) = -231.692507840 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237795 -0.001437490 -0.001779234 2 1 0.000220034 -0.000226732 0.000045090 3 1 0.000070239 -0.000041838 0.000105220 4 6 0.000025179 0.001670952 0.001675287 5 1 0.000184451 -0.000308004 -0.000065710 6 6 -0.000184008 0.001876068 -0.000767660 7 1 -0.000236063 -0.000311073 0.000038054 8 1 -0.000095868 -0.000142829 0.000200614 9 6 0.000190062 -0.001875607 0.000775678 10 1 0.000097114 0.000141367 -0.000197696 11 1 0.000239493 0.000314662 -0.000034501 12 6 -0.000012740 -0.001715676 -0.001745378 13 1 -0.000190618 0.000301547 0.000073780 14 6 0.000228402 0.001487194 0.001815611 15 1 -0.000225034 0.000227663 -0.000038404 16 1 -0.000072849 0.000039796 -0.000100750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876068 RMS 0.000812572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340666 RMS 0.000470232 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 6 7 DE= -2.76D-04 DEPred=-2.97D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 4.0363D+00 1.5330D+00 Trust test= 9.30D-01 RLast= 5.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00237 0.00237 0.01253 0.01257 Eigenvalues --- 0.02672 0.02681 0.02682 0.02758 0.04070 Eigenvalues --- 0.04091 0.05357 0.05468 0.08997 0.09073 Eigenvalues --- 0.12564 0.12641 0.14899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16031 0.18344 0.18607 0.21955 Eigenvalues --- 0.22000 0.22639 0.28313 0.28519 0.30664 Eigenvalues --- 0.37117 0.37158 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37242 0.37838 Eigenvalues --- 0.53930 0.75515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.28207710D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08578 -0.23151 0.14574 Iteration 1 RMS(Cart)= 0.01240455 RMS(Int)= 0.00006918 Iteration 2 RMS(Cart)= 0.00007949 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 0.00004 0.00023 0.00006 0.00029 2.02838 R2 2.03113 -0.00006 -0.00018 -0.00010 -0.00028 2.03085 R3 2.49027 -0.00227 -0.00078 -0.00251 -0.00329 2.48698 R4 2.03456 0.00024 0.00075 -0.00041 0.00035 2.03491 R5 2.85162 -0.00005 0.00141 -0.00114 0.00027 2.85190 R6 2.04975 0.00012 0.00019 0.00016 0.00035 2.05009 R7 2.05206 -0.00022 0.00010 -0.00063 -0.00053 2.05152 R8 2.92835 0.00121 0.00106 0.00336 0.00442 2.93277 R9 2.05205 -0.00022 0.00010 -0.00063 -0.00052 2.05153 R10 2.04974 0.00012 0.00019 0.00016 0.00035 2.05009 R11 2.85157 -0.00003 0.00144 -0.00113 0.00031 2.85188 R12 2.03454 0.00025 0.00077 -0.00041 0.00036 2.03490 R13 2.49037 -0.00234 -0.00081 -0.00258 -0.00339 2.48698 R14 2.02810 0.00004 0.00022 0.00006 0.00029 2.02839 R15 2.03114 -0.00006 -0.00018 -0.00011 -0.00029 2.03085 A1 2.02948 0.00014 0.00002 0.00053 0.00053 2.03001 A2 2.12908 -0.00039 -0.00124 -0.00064 -0.00189 2.12720 A3 2.12460 0.00025 0.00121 0.00018 0.00138 2.12598 A4 2.08600 0.00046 0.00123 0.00129 0.00253 2.08853 A5 2.17962 -0.00046 0.00014 -0.00255 -0.00239 2.17723 A6 2.01745 0.00000 -0.00140 0.00118 -0.00021 2.01725 A7 1.91649 0.00038 0.00113 0.00140 0.00253 1.91902 A8 1.91720 0.00022 0.00076 0.00065 0.00140 1.91861 A9 1.94606 -0.00049 0.00080 -0.00322 -0.00241 1.94365 A10 1.87850 -0.00002 -0.00051 0.00124 0.00072 1.87922 A11 1.91182 -0.00011 -0.00140 -0.00033 -0.00173 1.91010 A12 1.89238 0.00003 -0.00085 0.00039 -0.00046 1.89192 A13 1.89236 0.00003 -0.00084 0.00041 -0.00043 1.89193 A14 1.91185 -0.00011 -0.00142 -0.00033 -0.00175 1.91010 A15 1.94607 -0.00049 0.00080 -0.00323 -0.00242 1.94364 A16 1.87852 -0.00002 -0.00052 0.00123 0.00070 1.87922 A17 1.91722 0.00022 0.00073 0.00068 0.00141 1.91863 A18 1.91646 0.00039 0.00117 0.00137 0.00254 1.91899 A19 2.01748 0.00000 -0.00142 0.00118 -0.00022 2.01726 A20 2.17960 -0.00046 0.00015 -0.00255 -0.00238 2.17721 A21 2.08599 0.00046 0.00124 0.00129 0.00254 2.08854 A22 2.12914 -0.00040 -0.00126 -0.00066 -0.00193 2.12720 A23 2.12457 0.00026 0.00123 0.00018 0.00140 2.12597 A24 2.02945 0.00015 0.00003 0.00054 0.00056 2.03001 D1 0.00505 -0.00012 -0.00047 -0.00197 -0.00243 0.00262 D2 3.12954 -0.00019 0.00106 -0.00794 -0.00689 3.12265 D3 3.13845 0.00013 -0.00152 0.00912 0.00762 -3.13712 D4 -0.02025 0.00005 0.00002 0.00316 0.00316 -0.01709 D5 0.14031 -0.00020 -0.02742 0.00249 -0.02494 0.11537 D6 2.20294 0.00014 -0.02692 0.00524 -0.02168 2.18126 D7 -1.98197 0.00000 -0.02696 0.00409 -0.02288 -2.00485 D8 -3.01779 -0.00027 -0.02595 -0.00326 -0.02921 -3.04700 D9 -0.95516 0.00007 -0.02545 -0.00051 -0.02595 -0.98111 D10 1.14312 -0.00006 -0.02549 -0.00167 -0.02715 1.11597 D11 1.02875 0.00002 -0.00088 0.00097 0.00010 1.02884 D12 -1.01666 0.00009 0.00103 -0.00056 0.00047 -1.01619 D13 3.14157 0.00000 -0.00001 0.00007 0.00006 -3.14156 D14 -1.09623 -0.00007 -0.00187 0.00155 -0.00033 -1.09656 D15 3.14154 0.00000 0.00003 0.00002 0.00005 3.14159 D16 1.01659 -0.00009 -0.00101 0.00065 -0.00036 1.01622 D17 3.14156 0.00000 0.00001 0.00002 0.00003 -3.14159 D18 1.09616 0.00007 0.00192 -0.00151 0.00041 1.09657 D19 -1.02880 -0.00002 0.00088 -0.00088 0.00000 -1.02880 D20 -1.14290 0.00006 0.02552 0.00121 0.02672 -1.11618 D21 1.98193 0.00000 0.02695 -0.00394 0.02301 2.00494 D22 0.95536 -0.00007 0.02547 0.00009 0.02555 0.98091 D23 -2.20300 -0.00013 0.02690 -0.00506 0.02185 -2.18115 D24 3.01800 0.00026 0.02597 0.00284 0.02880 3.04681 D25 -0.14036 0.00021 0.02740 -0.00231 0.02510 -0.11526 D26 -3.12935 0.00018 -0.00103 0.00745 0.00643 -3.12292 D27 0.02032 -0.00005 -0.00002 -0.00328 -0.00329 0.01703 D28 -0.00513 0.00012 0.00046 0.00211 0.00256 -0.00257 D29 -3.13865 -0.00012 0.00147 -0.00863 -0.00717 3.13737 Item Value Threshold Converged? Maximum Force 0.002341 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.029262 0.001800 NO RMS Displacement 0.012407 0.001200 NO Predicted change in Energy=-2.295440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052487 1.733668 -0.011789 2 1 0 -2.342946 2.326174 0.533758 3 1 0 -4.089352 1.970553 0.142268 4 6 0 -2.674466 0.768881 -0.823135 5 1 0 -1.625921 0.558226 -0.948557 6 6 0 -3.614951 -0.117649 -1.602308 7 1 0 -4.635272 0.231974 -1.485543 8 1 0 -3.371500 -0.076660 -2.659484 9 6 0 -3.518118 -1.594159 -1.134223 10 1 0 -3.761576 -1.635152 -0.077048 11 1 0 -2.497800 -1.943784 -1.250988 12 6 0 -4.458569 -2.480683 -1.913432 13 1 0 -5.507127 -2.270173 -1.787892 14 6 0 -4.080504 -3.445524 -2.724695 15 1 0 -4.790016 -4.038198 -3.270099 16 1 0 -3.043628 -3.682409 -2.878678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.074680 1.824737 0.000000 4 C 1.316053 2.091943 2.092348 0.000000 5 H 2.072267 2.415994 3.041884 1.076826 0.000000 6 C 2.504695 3.486123 2.762099 1.509158 2.200100 7 H 2.632916 3.703784 2.443452 2.138180 3.074246 8 H 3.223251 4.126540 3.543474 2.138451 2.525351 9 C 3.542753 4.419525 3.829218 2.528336 2.871871 10 H 3.443257 4.251788 3.627210 2.741867 3.182995 11 H 3.920069 4.630533 4.449296 2.751876 2.666775 12 C 4.832605 5.794004 4.916882 3.864122 4.264956 13 H 5.021011 6.043883 4.870254 4.265041 4.875253 14 C 5.936389 6.851944 6.128088 4.832607 5.020923 15 H 6.852009 7.807863 6.945522 5.794066 6.043854 16 H 6.128052 6.945412 6.494277 4.916861 4.870138 6 7 8 9 10 6 C 0.000000 7 H 1.084862 0.000000 8 H 1.085619 1.752288 0.000000 9 C 1.551954 2.169382 2.156553 0.000000 10 H 2.156556 2.496671 3.041388 1.085621 0.000000 11 H 2.169383 3.059040 2.496671 1.084861 1.752290 12 C 2.528324 2.751876 2.741832 1.509152 2.138464 13 H 2.871956 2.666887 3.183092 2.200099 2.525310 14 C 3.542774 3.920109 3.443281 2.504683 3.223228 15 H 4.419616 4.630654 4.251920 3.486118 4.126487 16 H 3.829235 4.449331 3.627254 2.762074 3.543422 11 12 13 14 15 11 H 0.000000 12 C 2.138156 0.000000 13 H 3.074224 1.076823 0.000000 14 C 2.632868 1.316055 2.072270 0.000000 15 H 3.703733 2.091950 2.416009 1.073375 0.000000 16 H 2.443383 2.092344 3.041883 1.074680 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956545 -0.218055 -0.146563 2 1 0 3.872678 0.276400 -0.407996 3 1 0 2.974534 -1.292502 -0.159907 4 6 0 1.870260 0.453654 0.170907 5 1 0 1.889825 1.530301 0.169111 6 6 0 0.544093 -0.173367 0.525429 7 1 0 0.650384 -1.250884 0.593123 8 1 0 0.211858 0.186517 1.494280 9 6 0 -0.544085 0.173326 -0.525397 10 1 0 -0.211856 -0.186564 -1.494250 11 1 0 -0.650378 1.250842 -0.593093 12 6 0 -1.870253 -0.453659 -0.170842 13 1 0 -1.889902 -1.530302 -0.169214 14 6 0 -2.956541 0.218095 0.146529 15 1 0 -3.872757 -0.276314 0.407761 16 1 0 -2.974497 1.292543 0.159806 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9195057 1.3639022 1.3464690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1061343277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.019489 -0.000173 -0.000279 Ang= -2.23 deg. 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 canonical form, NReq=4722238. 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) = -231.692531522 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041390 -0.000118652 0.000402049 2 1 0.000009840 0.000100634 -0.000112208 3 1 0.000034686 0.000137459 -0.000125437 4 6 -0.000261877 -0.000146227 0.000188126 5 1 0.000038765 -0.000001028 -0.000214249 6 6 0.000167381 0.000514813 -0.000213963 7 1 0.000065649 -0.000037807 0.000050871 8 1 -0.000000357 -0.000142893 -0.000002168 9 6 -0.000162895 -0.000504331 0.000206377 10 1 -0.000001604 0.000140745 -0.000000021 11 1 -0.000063645 0.000039500 -0.000049746 12 6 0.000259330 0.000124371 -0.000168827 13 1 -0.000039965 0.000008675 0.000205105 14 6 0.000039715 0.000113092 -0.000392433 15 1 -0.000009570 -0.000094779 0.000106818 16 1 -0.000034063 -0.000133573 0.000119708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514813 RMS 0.000177068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298756 RMS 0.000101349 Search for a local minimum. Step number 8 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 6 7 8 DE= -2.37D-05 DEPred=-2.30D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 4.0363D+00 2.6933D-01 Trust test= 1.03D+00 RLast= 8.98D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00237 0.00237 0.01259 0.01347 Eigenvalues --- 0.02681 0.02681 0.02686 0.03169 0.04086 Eigenvalues --- 0.04108 0.05366 0.05428 0.08253 0.08967 Eigenvalues --- 0.12592 0.12624 0.14803 0.15998 0.16000 Eigenvalues --- 0.16000 0.16024 0.17803 0.19110 0.21953 Eigenvalues --- 0.21999 0.22052 0.26639 0.28519 0.30621 Eigenvalues --- 0.37030 0.37133 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37284 0.37826 Eigenvalues --- 0.53930 0.74604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.23414554D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74280 0.35964 -0.18194 0.07951 Iteration 1 RMS(Cart)= 0.00150045 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00001 0.00005 -0.00002 0.00003 2.02841 R2 2.03085 -0.00002 -0.00002 -0.00005 -0.00007 2.03078 R3 2.48698 0.00019 0.00025 -0.00048 -0.00022 2.48676 R4 2.03491 0.00006 0.00048 -0.00029 0.00019 2.03510 R5 2.85190 -0.00008 0.00071 -0.00094 -0.00023 2.85167 R6 2.05009 -0.00007 0.00001 -0.00011 -0.00010 2.04999 R7 2.05152 0.00000 0.00012 -0.00023 -0.00010 2.05142 R8 2.93277 0.00030 -0.00018 0.00157 0.00138 2.93415 R9 2.05153 0.00000 0.00012 -0.00023 -0.00011 2.05142 R10 2.05009 -0.00007 0.00002 -0.00011 -0.00010 2.04999 R11 2.85188 -0.00008 0.00072 -0.00094 -0.00021 2.85167 R12 2.03490 0.00006 0.00049 -0.00029 0.00020 2.03510 R13 2.48698 0.00019 0.00025 -0.00049 -0.00024 2.48674 R14 2.02839 0.00000 0.00005 -0.00002 0.00003 2.02841 R15 2.03085 -0.00002 -0.00002 -0.00005 -0.00007 2.03078 A1 2.03001 -0.00002 -0.00007 0.00011 0.00004 2.03005 A2 2.12720 -0.00002 -0.00036 -0.00006 -0.00042 2.12677 A3 2.12598 0.00004 0.00041 -0.00004 0.00037 2.12635 A4 2.08853 0.00002 0.00007 0.00029 0.00036 2.08889 A5 2.17723 0.00023 0.00081 -0.00012 0.00069 2.17792 A6 2.01725 -0.00025 -0.00088 -0.00010 -0.00098 2.01627 A7 1.91902 -0.00003 0.00030 -0.00008 0.00022 1.91923 A8 1.91861 0.00009 0.00047 0.00045 0.00092 1.91953 A9 1.94365 0.00002 0.00084 -0.00126 -0.00042 1.94323 A10 1.87922 0.00004 -0.00040 0.00095 0.00053 1.87975 A11 1.91010 -0.00002 -0.00053 -0.00001 -0.00054 1.90956 A12 1.89192 -0.00011 -0.00073 0.00003 -0.00070 1.89122 A13 1.89193 -0.00011 -0.00073 0.00003 -0.00070 1.89123 A14 1.91010 -0.00002 -0.00053 -0.00001 -0.00054 1.90956 A15 1.94364 0.00002 0.00084 -0.00125 -0.00041 1.94323 A16 1.87922 0.00004 -0.00040 0.00095 0.00053 1.87975 A17 1.91863 0.00008 0.00045 0.00044 0.00089 1.91952 A18 1.91899 -0.00002 0.00033 -0.00008 0.00024 1.91924 A19 2.01726 -0.00025 -0.00089 -0.00010 -0.00099 2.01627 A20 2.17721 0.00023 0.00081 -0.00011 0.00070 2.17792 A21 2.08854 0.00001 0.00007 0.00027 0.00035 2.08889 A22 2.12720 -0.00002 -0.00036 -0.00007 -0.00044 2.12677 A23 2.12597 0.00004 0.00042 -0.00004 0.00038 2.12635 A24 2.03001 -0.00002 -0.00007 0.00011 0.00004 2.03006 D1 0.00262 0.00008 0.00013 0.00026 0.00039 0.00302 D2 3.12265 0.00018 0.00130 0.00403 0.00533 3.12798 D3 -3.13712 -0.00021 -0.00361 -0.00255 -0.00615 3.13992 D4 -0.01709 -0.00011 -0.00244 0.00123 -0.00121 -0.01830 D5 0.11537 -0.00007 -0.00024 -0.00241 -0.00266 0.11271 D6 2.18126 0.00002 -0.00028 -0.00103 -0.00131 2.17994 D7 -2.00485 -0.00005 -0.00034 -0.00151 -0.00185 -2.00670 D8 -3.04700 0.00002 0.00088 0.00123 0.00211 -3.04489 D9 -0.98111 0.00011 0.00083 0.00261 0.00346 -0.97765 D10 1.11597 0.00005 0.00077 0.00214 0.00292 1.11889 D11 1.02884 -0.00005 -0.00063 0.00020 -0.00043 1.02842 D12 -1.01619 -0.00003 0.00058 -0.00095 -0.00036 -1.01655 D13 -3.14156 0.00000 -0.00002 -0.00001 -0.00004 3.14159 D14 -1.09656 -0.00002 -0.00120 0.00114 -0.00006 -1.09662 D15 3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D16 1.01622 0.00003 -0.00060 0.00092 0.00033 1.01655 D17 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D18 1.09657 0.00002 0.00121 -0.00115 0.00006 1.09662 D19 -1.02880 0.00005 0.00061 -0.00022 0.00038 -1.02842 D20 -1.11618 -0.00004 -0.00063 -0.00200 -0.00263 -1.11881 D21 2.00494 0.00004 0.00031 0.00142 0.00173 2.00667 D22 0.98091 -0.00011 -0.00070 -0.00248 -0.00318 0.97773 D23 -2.18115 -0.00002 0.00024 0.00094 0.00117 -2.17998 D24 3.04681 -0.00002 -0.00074 -0.00110 -0.00184 3.04496 D25 -0.11526 0.00007 0.00019 0.00231 0.00251 -0.11274 D26 -3.12292 -0.00017 -0.00116 -0.00380 -0.00495 -3.12787 D27 0.01703 0.00011 0.00247 -0.00119 0.00129 0.01831 D28 -0.00257 -0.00008 -0.00018 -0.00026 -0.00044 -0.00302 D29 3.13737 0.00020 0.00346 0.00235 0.00580 -3.14002 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.004734 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-4.599887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052572 1.733545 -0.010087 2 1 0 -2.342304 2.327839 0.532590 3 1 0 -4.089088 1.973059 0.141999 4 6 0 -2.675012 0.768300 -0.820911 5 1 0 -1.626434 0.558706 -0.948694 6 6 0 -3.614947 -0.117139 -1.601751 7 1 0 -4.635437 0.231757 -1.484774 8 1 0 -3.371153 -0.075966 -2.658785 9 6 0 -3.518080 -1.594745 -1.134710 10 1 0 -3.761875 -1.635921 -0.077676 11 1 0 -2.497589 -1.943639 -1.251685 12 6 0 -4.458018 -2.480192 -1.915542 13 1 0 -5.506595 -2.270558 -1.787812 14 6 0 -4.080459 -3.445411 -2.726386 15 1 0 -4.790727 -4.039645 -3.269129 16 1 0 -3.043943 -3.684907 -2.878492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073389 0.000000 3 H 1.074645 1.824742 0.000000 4 C 1.315936 2.091608 2.092427 0.000000 5 H 2.072463 2.415886 3.042149 1.076928 0.000000 6 C 2.504934 3.486108 2.763042 1.509036 2.199417 7 H 2.633539 3.704291 2.444794 2.138190 3.073821 8 H 3.223573 4.125734 3.543772 2.138967 2.524136 9 C 3.543867 4.421426 3.832135 2.528480 2.872330 10 H 3.443977 4.254292 3.630435 2.741157 3.183578 11 H 3.920619 4.631769 4.451488 2.751664 2.666917 12 C 4.833386 5.795408 4.919454 3.863939 4.264688 13 H 5.021492 6.045020 4.872554 4.264671 4.874885 14 C 5.937712 6.853651 6.130866 4.833371 5.021492 15 H 6.853631 7.809782 6.948431 5.795373 6.044998 16 H 6.130860 6.948446 6.498328 4.919431 4.872546 6 7 8 9 10 6 C 0.000000 7 H 1.084809 0.000000 8 H 1.085565 1.752543 0.000000 9 C 1.552686 2.169595 2.156637 0.000000 10 H 2.156639 2.496248 3.041092 1.085565 0.000000 11 H 2.169594 3.058933 2.496247 1.084809 1.752542 12 C 2.528488 2.751673 2.741166 1.509039 2.138962 13 H 2.872310 2.666896 3.183542 2.199422 2.524159 14 C 3.543854 3.920608 3.443958 2.504929 3.223571 15 H 4.421387 4.631729 4.254229 3.486102 4.125748 16 H 3.832112 4.451468 3.630399 2.763034 3.543775 11 12 13 14 15 11 H 0.000000 12 C 2.138195 0.000000 13 H 3.073829 1.076928 0.000000 14 C 2.633541 1.315928 2.072454 0.000000 15 H 3.704295 2.091599 2.415871 1.073389 0.000000 16 H 2.444794 2.092420 3.042141 1.074644 1.824744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957209 -0.217569 -0.147309 2 1 0 3.873959 0.278200 -0.404110 3 1 0 2.976983 -1.291960 -0.159740 4 6 0 1.870377 0.452962 0.170296 5 1 0 1.889754 1.529712 0.173084 6 6 0 0.544589 -0.174422 0.525071 7 1 0 0.650434 -1.252081 0.590325 8 1 0 0.212199 0.183894 1.494389 9 6 0 -0.544593 0.174426 -0.525082 10 1 0 -0.212205 -0.183891 -1.494400 11 1 0 -0.650436 1.252085 -0.590336 12 6 0 -1.870386 -0.452961 -0.170317 13 1 0 -1.889748 -1.529711 -0.173040 14 6 0 -2.957203 0.217565 0.147316 15 1 0 -3.873926 -0.278209 0.404203 16 1 0 -2.976970 1.291955 0.159774 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9337081 1.3633485 1.3459178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0913737634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000838 -0.000007 -0.000037 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534377 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010290 0.000264543 0.000148037 2 1 -0.000025921 -0.000019791 0.000055278 3 1 0.000000459 -0.000025025 0.000033151 4 6 -0.000068624 -0.000081430 -0.000344724 5 1 -0.000010146 -0.000052993 0.000022027 6 6 0.000076065 0.000044823 0.000114983 7 1 0.000034674 -0.000004168 0.000012197 8 1 0.000044218 -0.000016303 0.000006457 9 6 -0.000078712 -0.000049126 -0.000111394 10 1 -0.000043303 0.000017494 -0.000006085 11 1 -0.000035026 0.000003720 -0.000012418 12 6 0.000067834 0.000095309 0.000343214 13 1 0.000010109 0.000051111 -0.000018161 14 6 -0.000007970 -0.000267506 -0.000158457 15 1 0.000026336 0.000016830 -0.000052880 16 1 -0.000000283 0.000022511 -0.000031224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344724 RMS 0.000103804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322005 RMS 0.000069455 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -2.85D-06 DEPred=-4.60D-06 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 4.0363D+00 4.3167D-02 Trust test= 6.21D-01 RLast= 1.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00237 0.00237 0.01260 0.01528 Eigenvalues --- 0.02671 0.02681 0.02681 0.04020 0.04091 Eigenvalues --- 0.04705 0.05361 0.05370 0.08041 0.08960 Eigenvalues --- 0.12620 0.12664 0.14733 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.17097 0.18906 0.21955 Eigenvalues --- 0.22000 0.23022 0.25432 0.28519 0.30598 Eigenvalues --- 0.37012 0.37148 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37268 0.37836 Eigenvalues --- 0.53930 0.78881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.76962692D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63317 0.27900 0.13332 -0.06417 0.01868 Iteration 1 RMS(Cart)= 0.00219837 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00000 -0.00001 0.00000 -0.00001 2.02840 R2 2.03078 0.00000 0.00003 -0.00003 0.00000 2.03078 R3 2.48676 0.00031 0.00017 0.00015 0.00031 2.48707 R4 2.03510 0.00000 0.00009 -0.00007 0.00002 2.03512 R5 2.85167 -0.00005 0.00025 -0.00041 -0.00016 2.85150 R6 2.04999 -0.00003 0.00003 -0.00010 -0.00007 2.04992 R7 2.05142 0.00000 0.00006 -0.00008 -0.00002 2.05140 R8 2.93415 0.00009 -0.00053 0.00085 0.00033 2.93448 R9 2.05142 0.00000 0.00006 -0.00008 -0.00002 2.05140 R10 2.04999 -0.00003 0.00003 -0.00010 -0.00007 2.04992 R11 2.85167 -0.00005 0.00024 -0.00041 -0.00016 2.85151 R12 2.03510 0.00000 0.00009 -0.00007 0.00002 2.03512 R13 2.48674 0.00032 0.00017 0.00015 0.00032 2.48707 R14 2.02841 0.00000 -0.00001 0.00000 -0.00001 2.02840 R15 2.03078 0.00000 0.00003 -0.00003 0.00000 2.03078 A1 2.03005 -0.00002 -0.00002 -0.00004 -0.00006 2.02999 A2 2.12677 0.00004 0.00006 0.00006 0.00012 2.12689 A3 2.12635 -0.00002 -0.00004 -0.00002 -0.00005 2.12630 A4 2.08889 -0.00003 -0.00017 0.00004 -0.00012 2.08877 A5 2.17792 0.00011 0.00005 0.00038 0.00043 2.17835 A6 2.01627 -0.00008 0.00009 -0.00043 -0.00034 2.01593 A7 1.91923 -0.00004 0.00005 -0.00006 -0.00001 1.91923 A8 1.91953 -0.00004 -0.00010 0.00004 -0.00007 1.91946 A9 1.94323 0.00012 0.00033 -0.00008 0.00025 1.94348 A10 1.87975 0.00003 -0.00029 0.00048 0.00019 1.87994 A11 1.90956 -0.00003 0.00004 -0.00012 -0.00008 1.90948 A12 1.89122 -0.00004 -0.00005 -0.00024 -0.00029 1.89093 A13 1.89123 -0.00004 -0.00005 -0.00024 -0.00029 1.89093 A14 1.90956 -0.00003 0.00004 -0.00012 -0.00008 1.90948 A15 1.94323 0.00011 0.00033 -0.00008 0.00025 1.94348 A16 1.87975 0.00003 -0.00029 0.00048 0.00019 1.87993 A17 1.91952 -0.00004 -0.00010 0.00004 -0.00006 1.91946 A18 1.91924 -0.00004 0.00005 -0.00006 -0.00001 1.91923 A19 2.01627 -0.00008 0.00009 -0.00043 -0.00034 2.01593 A20 2.17792 0.00011 0.00004 0.00039 0.00043 2.17835 A21 2.08889 -0.00003 -0.00016 0.00004 -0.00012 2.08877 A22 2.12677 0.00004 0.00006 0.00006 0.00012 2.12689 A23 2.12635 -0.00002 -0.00004 -0.00001 -0.00005 2.12630 A24 2.03006 -0.00002 -0.00002 -0.00004 -0.00006 2.02999 D1 0.00302 -0.00002 -0.00014 0.00034 0.00021 0.00322 D2 3.12798 -0.00008 -0.00186 -0.00028 -0.00214 3.12584 D3 3.13992 0.00006 0.00088 0.00053 0.00142 3.14133 D4 -0.01830 0.00001 -0.00084 -0.00009 -0.00094 -0.01924 D5 0.11271 0.00004 0.00480 0.00000 0.00480 0.11750 D6 2.17994 0.00003 0.00441 0.00057 0.00498 2.18492 D7 -2.00670 0.00003 0.00449 0.00024 0.00473 -2.00197 D8 -3.04489 -0.00001 0.00313 -0.00060 0.00253 -3.04236 D9 -0.97765 -0.00002 0.00274 -0.00003 0.00271 -0.97494 D10 1.11889 -0.00002 0.00282 -0.00035 0.00247 1.12136 D11 1.02842 0.00001 -0.00004 0.00016 0.00012 1.02853 D12 -1.01655 0.00001 0.00031 -0.00021 0.00011 -1.01645 D13 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D14 -1.09662 0.00000 -0.00035 0.00037 0.00001 -1.09661 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01655 -0.00001 -0.00031 0.00021 -0.00010 1.01646 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09662 0.00000 0.00036 -0.00037 -0.00001 1.09661 D19 -1.02842 -0.00001 0.00005 -0.00016 -0.00011 -1.02853 D20 -1.11881 0.00002 -0.00287 0.00032 -0.00255 -1.12137 D21 2.00667 -0.00003 -0.00446 -0.00025 -0.00471 2.00196 D22 0.97773 0.00002 -0.00279 -0.00001 -0.00280 0.97493 D23 -2.17998 -0.00003 -0.00437 -0.00058 -0.00495 -2.18493 D24 3.04496 0.00001 -0.00318 0.00057 -0.00261 3.04235 D25 -0.11274 -0.00004 -0.00476 -0.00001 -0.00477 -0.11751 D26 -3.12787 0.00007 0.00178 0.00025 0.00203 -3.12584 D27 0.01831 -0.00001 0.00083 0.00010 0.00093 0.01924 D28 -0.00302 0.00002 0.00014 -0.00035 -0.00021 -0.00323 D29 -3.14002 -0.00006 -0.00081 -0.00050 -0.00131 -3.14133 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.002199 0.001200 NO Predicted change in Energy=-9.544888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052631 1.732769 -0.009944 2 1 0 -2.342486 2.326468 0.533538 3 1 0 -4.089242 1.970768 0.143844 4 6 0 -2.674948 0.769049 -0.822792 5 1 0 -1.626297 0.560138 -0.951200 6 6 0 -3.614325 -0.117390 -1.603001 7 1 0 -4.634769 0.232086 -1.487741 8 1 0 -3.369217 -0.078302 -2.659799 9 6 0 -3.518704 -1.594474 -1.133478 10 1 0 -3.763814 -1.633562 -0.076680 11 1 0 -2.498258 -1.943947 -1.248734 12 6 0 -4.458080 -2.480917 -1.913689 13 1 0 -5.506733 -2.272015 -1.785277 14 6 0 -4.080398 -3.444630 -2.726540 15 1 0 -4.790545 -4.038331 -3.270016 16 1 0 -3.043787 -3.682627 -2.880334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074643 1.824702 0.000000 4 C 1.316101 2.091820 2.092545 0.000000 5 H 2.072548 2.416049 3.042219 1.076941 0.000000 6 C 2.505279 3.486375 2.763589 1.508950 2.199124 7 H 2.634216 3.704937 2.445953 2.138080 3.073499 8 H 3.225204 4.127287 3.546483 2.138834 2.522834 9 C 3.542612 4.419978 3.829884 2.528773 2.873462 10 H 3.441282 4.251396 3.625704 2.741323 3.185292 11 H 3.919205 4.630032 4.449213 2.751907 2.668199 12 C 4.832668 5.794446 4.918026 3.864181 4.265372 13 H 5.021227 6.044452 4.871550 4.265379 4.875917 14 C 5.936469 6.852300 6.129089 4.832664 5.021217 15 H 6.852300 7.808372 6.946621 5.794442 6.044443 16 H 6.129089 6.946622 6.496115 4.918022 4.871540 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085554 1.752622 0.000000 9 C 1.552859 2.169660 2.156566 0.000000 10 H 2.156566 2.496056 3.040895 1.085554 0.000000 11 H 2.169658 3.058909 2.496058 1.084770 1.752621 12 C 2.528776 2.751915 2.741324 1.508952 2.138835 13 H 2.873472 2.668215 3.185300 2.199127 2.522834 14 C 3.542611 3.919209 3.441278 2.505280 3.225206 15 H 4.419978 4.630036 4.251395 3.486375 4.127285 16 H 3.829883 4.449216 3.625700 2.763591 3.546488 11 12 13 14 15 11 H 0.000000 12 C 2.138084 0.000000 13 H 3.073504 1.076941 0.000000 14 C 2.634223 1.316099 2.072543 0.000000 15 H 3.704943 2.091816 2.416039 1.073385 0.000000 16 H 2.445962 2.092543 3.042216 1.074643 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956530 -0.218717 -0.146667 2 1 0 3.873089 0.275277 -0.407522 3 1 0 2.975511 -1.293161 -0.154753 4 6 0 1.870355 0.453919 0.169413 5 1 0 1.890222 1.530672 0.166510 6 6 0 0.544030 -0.170474 0.527079 7 1 0 0.649582 -1.247586 0.600670 8 1 0 0.210332 0.195442 1.493091 9 6 0 -0.544029 0.170474 -0.527081 10 1 0 -0.210332 -0.195444 -1.493092 11 1 0 -0.649576 1.247586 -0.600674 12 6 0 -1.870357 -0.453917 -0.169414 13 1 0 -1.890232 -1.530671 -0.166519 14 6 0 -2.956529 0.218717 0.146671 15 1 0 -3.873088 -0.275280 0.407521 16 1 0 -2.975510 1.293161 0.154763 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9093068 1.3636876 1.3464450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0906149373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti215hexadieneHF321Gopti1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002957 0.000036 0.000041 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535268 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006895 0.000053555 0.000033121 2 1 -0.000009597 0.000003435 0.000000260 3 1 -0.000007025 -0.000004355 0.000003267 4 6 -0.000000188 -0.000094728 -0.000040865 5 1 -0.000003134 0.000005099 -0.000005834 6 6 -0.000009792 0.000039459 -0.000004422 7 1 0.000001665 -0.000005760 -0.000002633 8 1 0.000008293 0.000000985 -0.000002270 9 6 0.000008997 -0.000039848 0.000004121 10 1 -0.000008393 -0.000000986 0.000002162 11 1 -0.000001966 0.000005394 0.000002246 12 6 -0.000000427 0.000097699 0.000043645 13 1 0.000003576 -0.000004537 0.000006079 14 6 -0.000005787 -0.000056242 -0.000034687 15 1 0.000009810 -0.000003554 -0.000000668 16 1 0.000007072 0.000004383 -0.000003520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097699 RMS 0.000026852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067771 RMS 0.000014505 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -8.91D-07 DEPred=-9.54D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.40D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00237 0.00237 0.01260 0.01653 Eigenvalues --- 0.02681 0.02681 0.02729 0.04030 0.04090 Eigenvalues --- 0.04679 0.05343 0.05370 0.08202 0.08961 Eigenvalues --- 0.12621 0.12649 0.15024 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.17794 0.18790 0.21956 Eigenvalues --- 0.22000 0.24224 0.25770 0.28519 0.30891 Eigenvalues --- 0.37060 0.37142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37278 0.37842 Eigenvalues --- 0.53930 0.75060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.32885345D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95783 0.02241 0.00543 0.01861 -0.00428 Iteration 1 RMS(Cart)= 0.00062544 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R2 2.03078 0.00001 0.00001 0.00001 0.00002 2.03080 R3 2.48707 0.00006 0.00003 0.00006 0.00008 2.48715 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R5 2.85150 -0.00004 0.00001 -0.00013 -0.00012 2.85138 R6 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04991 R7 2.05140 0.00000 0.00001 0.00000 0.00000 2.05140 R8 2.93448 0.00000 -0.00008 0.00013 0.00005 2.93453 R9 2.05140 0.00000 0.00001 0.00000 0.00000 2.05140 R10 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04991 R11 2.85151 -0.00004 0.00001 -0.00014 -0.00013 2.85138 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48707 0.00007 0.00003 0.00006 0.00009 2.48715 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03078 0.00001 0.00001 0.00001 0.00002 2.03080 A1 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 A2 2.12689 0.00001 0.00002 0.00006 0.00008 2.12697 A3 2.12630 -0.00001 -0.00002 -0.00005 -0.00006 2.12624 A4 2.08877 0.00000 -0.00003 0.00002 -0.00001 2.08876 A5 2.17835 0.00000 0.00001 -0.00001 0.00001 2.17835 A6 2.01593 0.00000 0.00002 -0.00002 0.00001 2.01593 A7 1.91923 0.00001 -0.00001 0.00014 0.00012 1.91935 A8 1.91946 0.00000 0.00000 -0.00002 -0.00002 1.91944 A9 1.94348 -0.00002 0.00002 -0.00013 -0.00012 1.94336 A10 1.87994 0.00000 -0.00002 0.00008 0.00006 1.87999 A11 1.90948 0.00000 0.00002 -0.00004 -0.00001 1.90946 A12 1.89093 0.00001 0.00000 -0.00002 -0.00002 1.89092 A13 1.89093 0.00001 0.00000 -0.00002 -0.00002 1.89092 A14 1.90948 0.00000 0.00002 -0.00003 -0.00001 1.90946 A15 1.94348 -0.00002 0.00002 -0.00014 -0.00012 1.94336 A16 1.87993 0.00000 -0.00002 0.00008 0.00006 1.87999 A17 1.91946 0.00000 0.00000 -0.00002 -0.00002 1.91944 A18 1.91923 0.00001 -0.00001 0.00013 0.00012 1.91935 A19 2.01593 0.00000 0.00002 -0.00002 0.00001 2.01593 A20 2.17835 0.00000 0.00001 -0.00001 0.00000 2.17835 A21 2.08877 0.00000 -0.00003 0.00003 -0.00001 2.08876 A22 2.12689 0.00001 0.00002 0.00006 0.00008 2.12697 A23 2.12630 -0.00001 -0.00002 -0.00005 -0.00006 2.12624 A24 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 D1 0.00322 0.00000 0.00000 -0.00020 -0.00020 0.00303 D2 3.12584 0.00000 0.00000 0.00007 0.00007 3.12591 D3 3.14133 0.00000 -0.00011 0.00012 0.00001 3.14135 D4 -0.01924 0.00001 -0.00011 0.00039 0.00028 -0.01896 D5 0.11750 0.00000 0.00085 0.00008 0.00092 0.11843 D6 2.18492 0.00000 0.00081 0.00025 0.00105 2.18598 D7 -2.00197 0.00000 0.00082 0.00012 0.00094 -2.00103 D8 -3.04236 0.00000 0.00085 0.00033 0.00118 -3.04118 D9 -0.97494 0.00001 0.00081 0.00050 0.00131 -0.97363 D10 1.12136 0.00001 0.00082 0.00037 0.00119 1.12255 D11 1.02853 0.00001 -0.00001 0.00012 0.00011 1.02865 D12 -1.01645 0.00000 0.00001 0.00005 0.00006 -1.01639 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.09661 0.00000 -0.00002 0.00006 0.00005 -1.09656 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 1.01646 0.00000 -0.00001 -0.00006 -0.00007 1.01639 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09661 0.00000 0.00001 -0.00007 -0.00006 1.09656 D19 -1.02853 -0.00001 0.00001 -0.00012 -0.00012 -1.02865 D20 -1.12137 -0.00001 -0.00081 -0.00037 -0.00119 -1.12255 D21 2.00196 0.00000 -0.00082 -0.00012 -0.00093 2.00103 D22 0.97493 -0.00001 -0.00080 -0.00050 -0.00130 0.97363 D23 -2.18493 0.00000 -0.00081 -0.00024 -0.00105 -2.18598 D24 3.04235 0.00000 -0.00084 -0.00033 -0.00117 3.04118 D25 -0.11751 0.00000 -0.00085 -0.00007 -0.00092 -0.11843 D26 -3.12584 0.00000 0.00000 -0.00007 -0.00007 -3.12591 D27 0.01924 -0.00001 0.00011 -0.00039 -0.00028 0.01896 D28 -0.00323 0.00000 0.00000 0.00020 0.00020 -0.00303 D29 -3.14133 0.00000 0.00011 -0.00012 -0.00002 -3.14135 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-3.870499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.509 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.509 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3099 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8619 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.828 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6777 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8101 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5041 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9636 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.977 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3533 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7124 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.405 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3426 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3426 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4049 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3534 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7123 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9769 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9638 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5042 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8102 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8617 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8281 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3099 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1847 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.0973 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9852 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.1022 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7323 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.1868 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.7043 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.3145 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8599 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2489 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9306 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2382 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8309 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0003 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2386 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9999 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8313 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9304 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2495 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.7039 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8593 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.1872 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.3138 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7328 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.0976 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.1023 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1848 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052631 1.732769 -0.009944 2 1 0 -2.342486 2.326468 0.533538 3 1 0 -4.089242 1.970768 0.143844 4 6 0 -2.674948 0.769049 -0.822792 5 1 0 -1.626297 0.560138 -0.951200 6 6 0 -3.614325 -0.117390 -1.603001 7 1 0 -4.634769 0.232086 -1.487741 8 1 0 -3.369217 -0.078302 -2.659799 9 6 0 -3.518704 -1.594474 -1.133478 10 1 0 -3.763814 -1.633562 -0.076680 11 1 0 -2.498258 -1.943947 -1.248734 12 6 0 -4.458080 -2.480917 -1.913689 13 1 0 -5.506733 -2.272015 -1.785277 14 6 0 -4.080398 -3.444630 -2.726540 15 1 0 -4.790545 -4.038331 -3.270016 16 1 0 -3.043787 -3.682627 -2.880334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074643 1.824702 0.000000 4 C 1.316101 2.091820 2.092545 0.000000 5 H 2.072548 2.416049 3.042219 1.076941 0.000000 6 C 2.505279 3.486375 2.763589 1.508950 2.199124 7 H 2.634216 3.704937 2.445953 2.138080 3.073499 8 H 3.225204 4.127287 3.546483 2.138834 2.522834 9 C 3.542612 4.419978 3.829884 2.528773 2.873462 10 H 3.441282 4.251396 3.625704 2.741323 3.185292 11 H 3.919205 4.630032 4.449213 2.751907 2.668199 12 C 4.832668 5.794446 4.918026 3.864181 4.265372 13 H 5.021227 6.044452 4.871550 4.265379 4.875917 14 C 5.936469 6.852300 6.129089 4.832664 5.021217 15 H 6.852300 7.808372 6.946621 5.794442 6.044443 16 H 6.129089 6.946622 6.496115 4.918022 4.871540 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085554 1.752622 0.000000 9 C 1.552859 2.169660 2.156566 0.000000 10 H 2.156566 2.496056 3.040895 1.085554 0.000000 11 H 2.169658 3.058909 2.496058 1.084770 1.752621 12 C 2.528776 2.751915 2.741324 1.508952 2.138835 13 H 2.873472 2.668215 3.185300 2.199127 2.522834 14 C 3.542611 3.919209 3.441278 2.505280 3.225206 15 H 4.419978 4.630036 4.251395 3.486375 4.127285 16 H 3.829883 4.449216 3.625700 2.763591 3.546488 11 12 13 14 15 11 H 0.000000 12 C 2.138084 0.000000 13 H 3.073504 1.076941 0.000000 14 C 2.634223 1.316099 2.072543 0.000000 15 H 3.704943 2.091816 2.416039 1.073385 0.000000 16 H 2.445962 2.092543 3.042216 1.074643 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956530 -0.218717 -0.146667 2 1 0 3.873089 0.275277 -0.407522 3 1 0 2.975511 -1.293161 -0.154753 4 6 0 1.870355 0.453919 0.169413 5 1 0 1.890222 1.530672 0.166510 6 6 0 0.544030 -0.170474 0.527079 7 1 0 0.649582 -1.247586 0.600670 8 1 0 0.210332 0.195442 1.493091 9 6 0 -0.544029 0.170474 -0.527081 10 1 0 -0.210332 -0.195444 -1.493092 11 1 0 -0.649576 1.247586 -0.600674 12 6 0 -1.870357 -0.453917 -0.169414 13 1 0 -1.890232 -1.530671 -0.166519 14 6 0 -2.956529 0.218717 0.146671 15 1 0 -3.873088 -0.275280 0.407521 16 1 0 -2.975510 1.293161 0.154763 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9093068 1.3636876 1.3464450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97645 -0.86629 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65913 -0.63807 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56540 -0.52795 -0.49667 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35299 Alpha virt. eigenvalues -- 0.18373 0.19659 0.28205 0.28621 0.30478 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34211 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37826 0.39231 0.43788 0.51319 0.53014 Alpha virt. eigenvalues -- 0.60385 0.60434 0.85537 0.90355 0.92875 Alpha virt. eigenvalues -- 0.94070 0.98691 0.99997 1.01561 1.01842 Alpha virt. eigenvalues -- 1.09461 1.10509 1.11896 1.12371 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21496 1.27303 1.30311 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39496 1.39599 1.42243 Alpha virt. eigenvalues -- 1.43031 1.46181 1.62116 1.66279 1.72141 Alpha virt. eigenvalues -- 1.76261 1.81090 1.98571 2.16351 2.22774 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195545 0.396015 0.399801 0.544581 -0.040990 -0.080079 2 H 0.396015 0.466162 -0.021667 -0.051155 -0.002117 0.002628 3 H 0.399801 -0.021667 0.469511 -0.054796 0.002310 -0.001950 4 C 0.544581 -0.051155 -0.054796 5.268758 0.398239 0.273865 5 H -0.040990 -0.002117 0.002310 0.398239 0.459318 -0.040148 6 C -0.080079 0.002628 -0.001950 0.273865 -0.040148 5.462858 7 H 0.001786 0.000055 0.002263 -0.049639 0.002211 0.391646 8 H 0.000947 -0.000059 0.000058 -0.045503 -0.000550 0.382643 9 C 0.000763 -0.000070 0.000056 -0.082133 -0.000140 0.234612 10 H 0.000916 -0.000010 0.000061 0.000962 0.000209 -0.049129 11 H 0.000182 0.000000 0.000003 -0.000107 0.001405 -0.043503 12 C -0.000055 0.000001 -0.000001 0.004455 -0.000032 -0.082132 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000140 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001786 0.000947 0.000763 0.000916 0.000182 -0.000055 2 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 3 H 0.002263 0.000058 0.000056 0.000061 0.000003 -0.000001 4 C -0.049639 -0.045503 -0.082133 0.000962 -0.000107 0.004455 5 H 0.002211 -0.000550 -0.000140 0.000209 0.001405 -0.000032 6 C 0.391646 0.382643 0.234612 -0.049129 -0.043503 -0.082132 7 H 0.499307 -0.022581 -0.043503 -0.001046 0.002814 -0.000107 8 H -0.022581 0.500991 -0.049129 0.003368 -0.001046 0.000962 9 C -0.043503 -0.049129 5.462856 0.382643 0.391646 0.273866 10 H -0.001046 0.003368 0.382643 0.500991 -0.022581 -0.045503 11 H 0.002814 -0.001046 0.391646 -0.022581 0.499307 -0.049638 12 C -0.000107 0.000962 0.273866 -0.045503 -0.049638 5.268756 13 H 0.001405 0.000209 -0.040147 -0.000550 0.002211 0.398239 14 C 0.000182 0.000916 -0.080078 0.000947 0.001786 0.544580 15 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051155 16 H 0.000003 0.000061 -0.001950 0.000058 0.002263 -0.054796 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000140 0.000763 -0.000070 0.000056 7 H 0.001405 0.000182 0.000000 0.000003 8 H 0.000209 0.000916 -0.000010 0.000061 9 C -0.040147 -0.080078 0.002628 -0.001950 10 H -0.000550 0.000947 -0.000059 0.000058 11 H 0.002211 0.001786 0.000055 0.002263 12 C 0.398239 0.544580 -0.051155 -0.054796 13 H 0.459319 -0.040990 -0.002117 0.002310 14 C -0.040990 5.195546 0.396016 0.399801 15 H -0.002117 0.396016 0.466162 -0.021666 16 H 0.002310 0.399801 -0.021666 0.469511 Mulliken charges: 1 1 C -0.419415 2 H 0.210216 3 H 0.204351 4 C -0.207440 5 H 0.220283 6 C -0.451922 7 H 0.215203 8 H 0.228723 9 C -0.451922 10 H 0.228723 11 H 0.215203 12 C -0.207440 13 H 0.220283 14 C -0.419415 15 H 0.210216 16 H 0.204352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004847 4 C 0.012843 6 C -0.007995 9 C -0.007995 12 C 0.012843 14 C -0.004847 Electronic spatial extent (au): = 910.3597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8984 YY= -36.1954 ZZ= -42.0924 XY= -0.0368 XZ= -1.6272 YZ= 0.2422 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1637 YY= 2.8666 ZZ= -3.0303 XY= -0.0368 XZ= -1.6272 YZ= 0.2422 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2827 YYYY= -93.2284 ZZZZ= -87.7881 XXXY= 3.9245 XXXZ= -36.2173 YYYX= -1.7159 YYYZ= 0.1419 ZZZX= -1.0237 ZZZY= 1.3270 XXYY= -183.2198 XXZZ= -217.9205 YYZZ= -33.4091 XXYZ= -1.2111 YYXZ= -0.6215 ZZXY= -0.2029 N-N= 2.130906149373D+02 E-N=-9.643561666778D+02 KE= 2.312829026142D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|SFL10|05-Feb-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.052 6308201,1.7327693212,-0.0099443473|H,-2.3424861426,2.326467547,0.53353 75372|H,-4.089241924,1.9707682738,0.1438443415|C,-2.6749478086,0.76904 94301,-0.8227923882|H,-1.6262969337,0.5601384762,-0.9511999683|C,-3.61 43245251,-0.1173904999,-1.6030013288|H,-4.6347689757,0.2320861785,-1.4 87740679|H,-3.3692172487,-0.0783024437,-2.6597992715|C,-3.5187044652,- 1.5944735982,-1.1334780306|H,-3.7638138218,-1.6335618489,-0.0766804659 |H,-2.4982581435,-1.9439468868,-1.2487342456|C,-4.4580802929,-2.480916 6541,-1.9136889531|H,-5.5067329307,-2.2720152346,-1.7852765666|C,-4.08 03980664,-3.444630408,-2.7265403237|H,-4.7905454099,-4.0383305476,-3.2 70016415|H,-3.0437873112,-3.682627345,-2.8803337452||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6925353|RMSD=7.118e-009|RMSF=2.685e-005|Dipo le=-0.0000005,-0.0000027,0.0000023|Quadrupole=2.0019236,-1.1434498,-0. 8584738,-0.4190678,-0.1998681,1.7526066|PG=C01 [X(C6H10)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 17:48:25 2014.