Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/592179/Gau-31267.inp" -scrdir="/scratch/webmo-5066/592179/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31268. 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: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ 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=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=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; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------- 1. C5H11(+1) tertiary cation ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.46133 B2 1.46861 B3 1.09019 B4 1.10137 B5 1.10228 B6 1.45543 B7 1.5187 B8 1.08951 B9 1.08761 B10 1.09354 B11 1.11263 B12 1.10229 B13 1.10207 B14 1.14831 B15 1.13471 A1 118.73579 A2 113.40301 A3 107.95608 A4 109.38108 A5 122.68914 A6 120.08788 A7 109.25615 A8 111.58942 A9 111.42156 A10 112.58906 A11 113.35399 A12 114.02448 A13 104.34744 A14 110.96308 D1 175.70095 D2 -62.04166 D3 51.64857 D4 179.06445 D5 0.96154 D6 179.64708 D7 -61.14373 D8 60.9746 D9 57.86556 D10 -54.99716 D11 168.82999 D12 -71.75516 D13 39.68104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4613 estimate D2E/DX2 ! ! R2 R(1,14) 1.1021 estimate D2E/DX2 ! ! R3 R(1,15) 1.1483 estimate D2E/DX2 ! ! R4 R(1,16) 1.1347 estimate D2E/DX2 ! ! R5 R(2,3) 1.4686 estimate D2E/DX2 ! ! R6 R(2,7) 1.4554 estimate D2E/DX2 ! ! R7 R(3,4) 1.0902 estimate D2E/DX2 ! ! R8 R(3,5) 1.1014 estimate D2E/DX2 ! ! R9 R(3,6) 1.1023 estimate D2E/DX2 ! ! R10 R(7,8) 1.5187 estimate D2E/DX2 ! ! R11 R(7,12) 1.1126 estimate D2E/DX2 ! ! R12 R(7,13) 1.1023 estimate D2E/DX2 ! ! R13 R(8,9) 1.0895 estimate D2E/DX2 ! ! R14 R(8,10) 1.0876 estimate D2E/DX2 ! ! R15 R(8,11) 1.0935 estimate D2E/DX2 ! ! A1 A(2,1,14) 114.0245 estimate D2E/DX2 ! ! A2 A(2,1,15) 104.3474 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.9631 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4939 estimate D2E/DX2 ! ! A5 A(14,1,16) 113.1303 estimate D2E/DX2 ! ! A6 A(15,1,16) 104.0032 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.7358 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.6891 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.5687 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.403 estimate D2E/DX2 ! ! A11 A(2,3,5) 107.9561 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.3811 estimate D2E/DX2 ! ! A13 A(4,3,5) 110.0907 estimate D2E/DX2 ! ! A14 A(4,3,6) 110.6682 estimate D2E/DX2 ! ! A15 A(5,3,6) 104.9667 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0879 estimate D2E/DX2 ! ! A17 A(2,7,12) 103.1902 estimate D2E/DX2 ! ! A18 A(2,7,13) 105.1253 estimate D2E/DX2 ! ! A19 A(8,7,12) 112.5891 estimate D2E/DX2 ! ! A20 A(8,7,13) 113.354 estimate D2E/DX2 ! ! A21 A(12,7,13) 100.1986 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.2562 estimate D2E/DX2 ! ! A23 A(7,8,10) 111.5894 estimate D2E/DX2 ! ! A24 A(7,8,11) 111.4216 estimate D2E/DX2 ! ! A25 A(9,8,10) 107.8803 estimate D2E/DX2 ! ! A26 A(9,8,11) 107.5308 estimate D2E/DX2 ! ! A27 A(10,8,11) 109.016 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 168.83 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -12.1056 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -71.7552 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 107.3093 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 39.681 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -141.2545 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.7009 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -62.0417 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 51.6486 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -3.4025 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 118.8549 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -127.4549 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.9615 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 127.2434 estimate D2E/DX2 ! ! D15 D(1,2,7,13) -128.1765 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -179.9725 estimate D2E/DX2 ! ! D17 D(3,2,7,12) -53.6907 estimate D2E/DX2 ! ! D18 D(3,2,7,13) 50.8894 estimate D2E/DX2 ! ! D19 D(2,7,8,9) 179.6471 estimate D2E/DX2 ! ! D20 D(2,7,8,10) -61.1437 estimate D2E/DX2 ! ! D21 D(2,7,8,11) 60.9746 estimate D2E/DX2 ! ! D22 D(12,7,8,9) 57.8656 estimate D2E/DX2 ! ! D23 D(12,7,8,10) 177.0748 estimate D2E/DX2 ! ! D24 D(12,7,8,11) -60.8069 estimate D2E/DX2 ! ! D25 D(13,7,8,9) -54.9972 estimate D2E/DX2 ! ! D26 D(13,7,8,10) 64.212 estimate D2E/DX2 ! ! D27 D(13,7,8,11) -173.6696 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.461332 3 6 0 1.287741 0.000000 2.167395 4 1 0 1.187772 0.075000 3.250397 5 1 0 1.821620 -0.925442 1.899926 6 1 0 1.918669 0.815442 1.777527 7 6 0 -1.224744 0.020000 2.247380 8 6 0 -2.575303 0.020000 1.552799 9 1 0 -3.365220 0.030000 2.303101 10 1 0 -2.701559 0.897873 0.923283 11 1 0 -2.711069 -0.877873 0.943520 12 1 0 -1.098438 -0.844546 2.936263 13 1 0 -1.097952 0.854546 2.956257 14 1 0 -0.987534 -0.195000 -0.448684 15 1 0 0.348299 1.056571 -0.284554 16 1 0 0.815483 -0.676571 -0.405961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461332 0.000000 3 C 2.521087 1.468605 0.000000 4 H 3.461432 2.148763 1.090189 0.000000 5 H 2.790064 2.089762 1.101367 1.796224 0.000000 6 H 2.739679 2.108606 1.102277 1.803278 1.747878 7 C 2.559515 1.455428 2.513837 2.613293 3.208569 8 C 3.007286 2.577004 3.911679 4.128631 4.510796 9 H 4.077975 3.469031 4.655036 4.650713 5.289492 10 H 2.992833 2.897256 4.274167 4.606460 4.973676 11 H 3.001798 2.896323 4.273057 4.629321 4.632736 12 H 3.246762 2.023672 2.645424 2.484150 3.099561 13 H 3.267293 2.042192 2.654069 2.432846 3.578839 14 H 1.102074 2.159030 3.472574 4.299774 3.733746 15 H 1.148314 2.070210 2.830361 3.763519 3.297120 16 H 1.134709 2.146984 2.702395 3.751321 2.528114 6 7 8 9 10 6 H 0.000000 7 C 3.276360 0.000000 8 C 4.569356 1.518701 0.000000 9 H 5.367740 2.141224 1.089505 0.000000 10 H 4.699260 2.169073 1.087609 1.759985 0.000000 11 H 4.999736 2.171495 1.093540 1.760853 1.775887 12 H 3.633341 1.112633 2.200577 2.510781 3.107750 13 H 3.238971 1.102293 2.201983 2.499399 2.589675 14 H 3.797766 2.715006 2.563819 3.643670 2.452457 15 H 2.603149 3.155889 3.605245 4.641124 3.284158 16 H 2.865439 3.418765 3.977358 5.031553 4.076193 11 12 13 14 15 11 H 0.000000 12 H 2.563730 0.000000 13 H 3.107175 1.699210 0.000000 14 H 2.318431 3.448489 3.564739 0.000000 15 H 3.822300 4.010107 3.554618 1.837885 0.000000 16 H 3.781295 3.855097 4.160536 1.866710 1.799106 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.554590 1.457847 -0.012943 2 6 0 0.511016 -0.002828 -0.008404 3 6 0 1.777114 -0.746951 0.000370 4 1 0 1.644522 -1.826243 0.078222 5 1 0 2.323366 -0.498527 -0.923158 6 1 0 2.415290 -0.373405 0.817811 7 6 0 -0.736707 -0.751958 0.007779 8 6 0 -2.065937 -0.017440 -0.001280 9 1 0 -2.877916 -0.743831 0.007014 10 1 0 -2.177768 0.618415 0.873977 11 1 0 -2.178971 0.592686 -0.901723 12 1 0 -0.626664 -1.447112 -0.853966 13 1 0 -0.635295 -1.461577 0.845160 14 1 0 -0.418136 1.935125 -0.214380 15 1 0 0.905916 1.735334 1.044505 16 1 0 1.385198 1.837119 -0.686596 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8093190 3.5008818 2.5698373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.9650603913 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= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.531381454 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.85188086D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267578191 words. Actual scratch disk usage= 245277519 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2973500271D-01 E2= -0.8547707214D-01 alpha-beta T2 = 0.1893385355D+00 E2= -0.5859653453D+00 beta-beta T2 = 0.2973500271D-01 E2= -0.8547707214D-01 ANorm= 0.1117501025D+01 E2 = -0.7569194896D+00 EUMP2 = -0.19628830094329D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=1.32D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.11D-04 Max=7.64D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.89D-04 Max=7.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.34D-05 Max=5.41D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.81D-05 Max=2.23D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.26D-06 Max=5.77D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.36D-07 Max=1.18D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.06D-07 Max=3.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.41D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.77D-08 Max=3.59D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.84D-09 Max=7.59D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-09 Max=2.26D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.07D-10 Max=5.02D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.46D-11 Max=5.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (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) (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) (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 -- -11.56046 -11.44402 -11.43849 -11.43393 -11.38718 Alpha occ. eigenvalues -- -1.35054 -1.21325 -1.16991 -1.07596 -0.93067 Alpha occ. eigenvalues -- -0.85073 -0.82790 -0.81638 -0.77083 -0.74240 Alpha occ. eigenvalues -- -0.73295 -0.73213 -0.69850 -0.68476 -0.67894 Alpha virt. eigenvalues -- -0.15096 -0.07540 -0.04647 -0.04427 -0.04335 Alpha virt. eigenvalues -- -0.02344 -0.02151 -0.01583 -0.00918 -0.00288 Alpha virt. eigenvalues -- 0.01339 0.02356 0.03810 0.03968 0.04206 Alpha virt. eigenvalues -- 0.06069 0.06615 0.07813 0.09386 0.10128 Alpha virt. eigenvalues -- 0.10999 0.12101 0.12834 0.14597 0.15481 Alpha virt. eigenvalues -- 0.16547 0.16833 0.18289 0.19153 0.19599 Alpha virt. eigenvalues -- 0.21237 0.23648 0.24922 0.25522 0.28112 Alpha virt. eigenvalues -- 0.30880 0.34017 0.36617 0.37675 0.40014 Alpha virt. eigenvalues -- 0.42687 0.43959 0.45528 0.46306 0.47790 Alpha virt. eigenvalues -- 0.51576 0.54892 0.55559 0.56897 0.57431 Alpha virt. eigenvalues -- 0.58862 0.59094 0.60815 0.61849 0.62476 Alpha virt. eigenvalues -- 0.63741 0.65631 0.67181 0.67960 0.70279 Alpha virt. eigenvalues -- 0.70846 0.71833 0.73082 0.74793 0.78886 Alpha virt. eigenvalues -- 0.81883 0.83866 0.88763 0.90458 0.90972 Alpha virt. eigenvalues -- 0.96798 0.98719 0.99082 1.01825 1.05330 Alpha virt. eigenvalues -- 1.06125 1.14403 1.14982 1.17711 1.19941 Alpha virt. eigenvalues -- 1.20974 1.23432 1.29587 1.32731 1.33705 Alpha virt. eigenvalues -- 1.36125 1.37518 1.37943 1.43680 1.50548 Alpha virt. eigenvalues -- 1.52917 1.54958 1.57625 1.63938 1.71886 Alpha virt. eigenvalues -- 1.75250 1.79226 1.82117 1.85986 1.87009 Alpha virt. eigenvalues -- 1.89650 1.92808 1.97535 2.00564 2.05731 Alpha virt. eigenvalues -- 2.11730 2.15049 2.24379 2.25906 2.28955 Alpha virt. eigenvalues -- 2.31079 2.32910 2.34689 2.37218 2.39785 Alpha virt. eigenvalues -- 2.41002 2.45138 2.46715 2.46835 2.50179 Alpha virt. eigenvalues -- 2.50970 2.53376 2.54830 2.57273 2.61837 Alpha virt. eigenvalues -- 2.76843 2.77963 2.79526 2.81943 2.83964 Alpha virt. eigenvalues -- 2.88562 2.91365 2.94597 2.99333 3.00538 Alpha virt. eigenvalues -- 3.07095 3.09236 3.21059 3.23099 3.27691 Alpha virt. eigenvalues -- 3.31365 3.35380 3.41647 3.43181 3.47976 Alpha virt. eigenvalues -- 3.50263 3.52317 3.54482 3.58940 3.61557 Alpha virt. eigenvalues -- 3.63403 3.66220 3.68590 3.69290 3.69702 Alpha virt. eigenvalues -- 3.73152 3.76467 3.78289 3.80170 3.82296 Alpha virt. eigenvalues -- 3.85027 3.91801 4.01008 4.02061 4.12303 Alpha virt. eigenvalues -- 4.23923 4.28237 4.37012 4.38831 4.42701 Alpha virt. eigenvalues -- 4.46407 4.47567 4.51515 4.72494 4.88550 Alpha virt. eigenvalues -- 4.98155 24.62943 24.86285 24.93335 25.01071 Alpha virt. eigenvalues -- 25.12170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.300208 0.150380 -0.568185 0.007012 -0.023639 0.001282 2 C 0.150380 5.051561 -0.195095 -0.073456 0.036851 0.013671 3 C -0.568185 -0.195095 6.079666 0.421155 0.374299 0.369647 4 H 0.007012 -0.073456 0.421155 0.457660 -0.012948 -0.014517 5 H -0.023639 0.036851 0.374299 -0.012948 0.438065 -0.018932 6 H 0.001282 0.013671 0.369647 -0.014517 -0.018932 0.446065 7 C -0.020195 -0.177459 0.128244 0.020103 -0.015355 -0.007393 8 C -0.126999 0.279178 -0.097169 0.006984 0.001789 0.000165 9 H 0.006159 0.018461 0.000389 -0.000033 -0.000001 0.000001 10 H -0.009167 -0.009729 0.004350 0.000015 -0.000016 0.000034 11 H -0.029973 0.007645 0.006292 0.000007 0.000041 -0.000011 12 H 0.001282 -0.028164 -0.002859 0.000918 -0.001693 0.000756 13 H -0.002748 -0.031788 -0.009199 0.001353 0.000825 -0.001288 14 H 0.420467 -0.046154 0.006803 -0.000080 -0.000206 0.000066 15 H 0.338617 0.046004 -0.018636 -0.000203 0.000772 -0.000661 16 H 0.364986 -0.015162 0.006962 0.000074 0.000025 -0.000073 7 8 9 10 11 12 1 C -0.020195 -0.126999 0.006159 -0.009167 -0.029973 0.001282 2 C -0.177459 0.279178 0.018461 -0.009729 0.007645 -0.028164 3 C 0.128244 -0.097169 0.000389 0.004350 0.006292 -0.002859 4 H 0.020103 0.006984 -0.000033 0.000015 0.000007 0.000918 5 H -0.015355 0.001789 -0.000001 -0.000016 0.000041 -0.001693 6 H -0.007393 0.000165 0.000001 0.000034 -0.000011 0.000756 7 C 6.007613 -0.302122 -0.034701 -0.026889 -0.034059 0.408352 8 C -0.302122 5.516525 0.401684 0.426340 0.433422 -0.030381 9 H -0.034701 0.401684 0.470153 -0.016105 -0.016922 -0.003071 10 H -0.026889 0.426340 -0.016105 0.505594 -0.031163 0.004470 11 H -0.034059 0.433422 -0.016922 -0.031163 0.505999 -0.004176 12 H 0.408352 -0.030381 -0.003071 0.004470 -0.004176 0.459502 13 H 0.420830 -0.024654 -0.003138 -0.003525 0.004288 -0.022575 14 H 0.000219 -0.001029 0.000298 -0.002522 0.001320 -0.000273 15 H -0.011020 0.003834 -0.000018 -0.000432 0.000277 0.000047 16 H 0.014310 0.001047 -0.000001 0.000158 -0.000173 -0.000118 13 14 15 16 1 C -0.002748 0.420467 0.338617 0.364986 2 C -0.031788 -0.046154 0.046004 -0.015162 3 C -0.009199 0.006803 -0.018636 0.006962 4 H 0.001353 -0.000080 -0.000203 0.000074 5 H 0.000825 -0.000206 0.000772 0.000025 6 H -0.001288 0.000066 -0.000661 -0.000073 7 C 0.420830 0.000219 -0.011020 0.014310 8 C -0.024654 -0.001029 0.003834 0.001047 9 H -0.003138 0.000298 -0.000018 -0.000001 10 H -0.003525 -0.002522 -0.000432 0.000158 11 H 0.004288 0.001320 0.000277 -0.000173 12 H -0.022575 -0.000273 0.000047 -0.000118 13 H 0.458849 0.000240 -0.000331 -0.000016 14 H 0.000240 0.446944 -0.011332 -0.015607 15 H -0.000331 -0.011332 0.423059 -0.015343 16 H -0.000016 -0.015607 -0.015343 0.443886 Mulliken charges: 1 1 C -0.809489 2 C 0.973256 3 C -0.506665 4 H 0.185956 5 H 0.220121 6 H 0.211188 7 C -0.370479 8 C -0.488615 9 H 0.176844 10 H 0.158588 11 H 0.157184 12 H 0.217983 13 H 0.212876 14 H 0.200845 15 H 0.245365 16 H 0.215043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148236 2 C 0.973256 3 C 0.110600 7 C 0.060380 8 C 0.004001 Electronic spatial extent (au): = 525.9407 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9653 Y= 0.0149 Z= 0.0768 Tot= 1.9669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0905 YY= -24.6763 ZZ= -29.2072 XY= 0.7940 XZ= 0.0616 YZ= 0.2520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9008 YY= 0.3150 ZZ= -4.2159 XY= 0.7940 XZ= 0.0616 YZ= 0.2520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1527 YYY= 1.2849 ZZZ= 0.6241 XYY= 2.9687 XXY= -2.4506 XXZ= -0.5528 XZZ= 3.0760 YZZ= 0.8691 YYZ= 0.3696 XYZ= 0.2819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.5176 YYYY= -183.8005 ZZZZ= -52.5596 XXXY= 1.9639 XXXZ= -1.0219 YYYX= 2.3520 YYYZ= -0.5085 ZZZX= 0.2991 ZZZY= 2.1340 XXYY= -94.3890 XXZZ= -72.5315 YYZZ= -38.2298 XXYZ= -0.8142 YYXZ= 0.2622 ZZXY= 1.7503 N-N= 1.839650603913D+02 E-N=-8.131941298960D+02 KE= 1.952810849901D+02 Calling FoFJK, ICntrl= 10002127 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 0.014217387 0.003818750 -0.012840397 2 6 0.001617247 0.000936318 -0.002726341 3 6 0.002351395 0.000725820 0.000092631 4 1 0.000453903 0.000035748 -0.001687324 5 1 -0.000929476 0.001343775 0.000758936 6 1 -0.001885593 -0.002826118 0.001041905 7 6 -0.000303110 -0.003283628 0.000528039 8 6 0.000083823 -0.003138795 0.000034671 9 1 0.000011001 0.000228556 -0.000056494 10 1 -0.000204085 0.001620742 -0.001077157 11 1 0.000170867 0.001633729 0.001015316 12 1 -0.000348941 0.001613371 -0.001582128 13 1 0.000027900 0.001570221 0.001020919 14 1 0.010960691 0.001968390 0.002709863 15 1 -0.008784906 -0.020806308 0.005302607 16 1 -0.017438103 0.014559430 0.007464955 ------------------------------------------------------------------- Cartesian Forces: Max 0.020806308 RMS 0.005944558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023884043 RMS 0.004332900 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00519 0.01181 0.01274 0.01277 0.01356 Eigenvalues --- 0.03448 0.05055 0.05504 0.05827 0.06973 Eigenvalues --- 0.07173 0.07991 0.08348 0.11132 0.13776 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21790 Eigenvalues --- 0.24997 0.24997 0.28858 0.30118 0.30492 Eigenvalues --- 0.32323 0.33430 0.33432 0.33454 0.33531 Eigenvalues --- 0.34407 0.34791 0.34870 0.35090 0.35908 Eigenvalues --- 0.36798 0.37543 RFO step: Lambda=-4.52469000D-03 EMin= 5.18573266D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02629158 RMS(Int)= 0.00065399 Iteration 2 RMS(Cart)= 0.00074253 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76152 -0.00264 0.00000 -0.00708 -0.00708 2.75444 R2 2.08262 -0.01127 0.00000 -0.03325 -0.03325 2.04937 R3 2.17000 -0.02312 0.00000 -0.07889 -0.07889 2.09111 R4 2.14429 -0.02388 0.00000 -0.07813 -0.07813 2.06616 R5 2.77526 0.00009 0.00000 0.00025 0.00025 2.77551 R6 2.75036 0.00041 0.00000 0.00109 0.00109 2.75145 R7 2.06016 -0.00172 0.00000 -0.00487 -0.00487 2.05529 R8 2.08128 -0.00176 0.00000 -0.00519 -0.00519 2.07609 R9 2.08300 -0.00354 0.00000 -0.01044 -0.01044 2.07256 R10 2.86993 -0.00002 0.00000 -0.00005 -0.00005 2.86987 R11 2.10257 -0.00227 0.00000 -0.00693 -0.00693 2.09564 R12 2.08303 0.00185 0.00000 0.00546 0.00546 2.08849 R13 2.05887 -0.00004 0.00000 -0.00013 -0.00013 2.05874 R14 2.05528 0.00196 0.00000 0.00550 0.00550 2.06078 R15 2.06649 -0.00193 0.00000 -0.00553 -0.00553 2.06096 A1 1.99010 0.00232 0.00000 0.01356 0.01352 2.00362 A2 1.82121 -0.00003 0.00000 -0.00151 -0.00150 1.81970 A3 1.93667 0.00126 0.00000 0.00953 0.00947 1.94614 A4 1.91103 -0.00180 0.00000 -0.01485 -0.01483 1.89620 A5 1.97450 -0.00188 0.00000 -0.00952 -0.00961 1.96488 A6 1.81520 -0.00004 0.00000 0.00143 0.00142 1.81662 A7 2.07233 0.00061 0.00000 0.00239 0.00239 2.07472 A8 2.14133 -0.00116 0.00000 -0.00456 -0.00456 2.13677 A9 2.06941 0.00055 0.00000 0.00218 0.00218 2.07159 A10 1.97926 0.00041 0.00000 0.00260 0.00260 1.98186 A11 1.88419 0.00003 0.00000 -0.00008 -0.00008 1.88411 A12 1.90906 -0.00004 0.00000 -0.00009 -0.00009 1.90897 A13 1.92145 -0.00027 0.00000 -0.00185 -0.00185 1.91959 A14 1.93152 -0.00011 0.00000 -0.00019 -0.00019 1.93134 A15 1.83201 -0.00006 0.00000 -0.00064 -0.00064 1.83138 A16 2.09593 -0.00026 0.00000 -0.00164 -0.00165 2.09428 A17 1.80101 0.00015 0.00000 0.00235 0.00235 1.80336 A18 1.83478 0.00020 0.00000 -0.00084 -0.00085 1.83393 A19 1.96505 0.00014 0.00000 0.00222 0.00222 1.96727 A20 1.97840 -0.00027 0.00000 -0.00360 -0.00361 1.97479 A21 1.74880 0.00014 0.00000 0.00257 0.00258 1.75137 A22 1.90688 0.00004 0.00000 0.00021 0.00021 1.90709 A23 1.94760 -0.00015 0.00000 -0.00135 -0.00135 1.94625 A24 1.94467 0.00019 0.00000 0.00162 0.00162 1.94629 A25 1.88287 -0.00007 0.00000 -0.00136 -0.00136 1.88150 A26 1.87677 0.00001 0.00000 0.00099 0.00099 1.87776 A27 1.90269 -0.00002 0.00000 -0.00011 -0.00011 1.90258 D1 2.94664 -0.00026 0.00000 -0.03642 -0.03638 2.91026 D2 -0.21128 -0.00023 0.00000 -0.03505 -0.03501 -0.24629 D3 -1.25236 -0.00122 0.00000 -0.04819 -0.04820 -1.30056 D4 1.87290 -0.00119 0.00000 -0.04681 -0.04683 1.82607 D5 0.69256 -0.00074 0.00000 -0.04326 -0.04328 0.64928 D6 -2.46536 -0.00072 0.00000 -0.04188 -0.04191 -2.50727 D7 3.06656 -0.00021 0.00000 -0.01542 -0.01542 3.05114 D8 -1.08283 -0.00026 0.00000 -0.01613 -0.01613 -1.09896 D9 0.90144 -0.00033 0.00000 -0.01697 -0.01697 0.88447 D10 -0.05939 -0.00022 0.00000 -0.01667 -0.01667 -0.07606 D11 2.07441 -0.00027 0.00000 -0.01738 -0.01739 2.05702 D12 -2.22451 -0.00034 0.00000 -0.01822 -0.01823 -2.24273 D13 0.01678 -0.00037 0.00000 -0.01396 -0.01395 0.00283 D14 2.22082 -0.00023 0.00000 -0.01002 -0.01002 2.21080 D15 -2.23710 0.00004 0.00000 -0.00669 -0.00669 -2.24380 D16 -3.14111 -0.00034 0.00000 -0.01258 -0.01258 3.12949 D17 -0.93708 -0.00020 0.00000 -0.00864 -0.00865 -0.94572 D18 0.88819 0.00006 0.00000 -0.00532 -0.00532 0.88286 D19 3.13543 0.00024 0.00000 0.00807 0.00806 -3.13969 D20 -1.06716 0.00009 0.00000 0.00567 0.00567 -1.06149 D21 1.06421 0.00010 0.00000 0.00572 0.00571 1.06992 D22 1.00994 0.00012 0.00000 0.00400 0.00400 1.01394 D23 3.09054 -0.00003 0.00000 0.00160 0.00160 3.09214 D24 -1.06128 -0.00003 0.00000 0.00165 0.00165 -1.05963 D25 -0.95988 0.00002 0.00000 0.00161 0.00162 -0.95827 D26 1.12071 -0.00013 0.00000 -0.00079 -0.00078 1.11993 D27 -3.03111 -0.00013 0.00000 -0.00074 -0.00074 -3.03184 Item Value Threshold Converged? Maximum Force 0.023884 0.000450 NO RMS Force 0.004333 0.000300 NO Maximum Displacement 0.123019 0.001800 NO RMS Displacement 0.026075 0.001200 NO Predicted change in Energy=-2.324885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000336 -0.004884 0.004541 2 6 0 0.004070 -0.003535 1.462119 3 6 0 1.292367 -0.000466 2.167434 4 1 0 1.196568 0.090405 3.247002 5 1 0 1.819244 -0.930653 1.914215 6 1 0 1.924878 0.800724 1.766327 7 6 0 -1.222421 0.013263 2.246584 8 6 0 -2.570591 0.026502 1.547563 9 1 0 -3.363004 0.040119 2.295073 10 1 0 -2.687692 0.911617 0.921390 11 1 0 -2.711704 -0.863977 0.933911 12 1 0 -1.101849 -0.853277 2.928031 13 1 0 -1.095297 0.846817 2.961043 14 1 0 -0.959529 -0.232822 -0.447222 15 1 0 0.283200 1.028944 -0.269869 16 1 0 0.809860 -0.618776 -0.398159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457586 0.000000 3 C 2.519763 1.468737 0.000000 4 H 3.457631 2.148647 1.087613 0.000000 5 H 2.795492 2.087773 1.098620 1.790700 0.000000 6 H 2.731180 2.104491 1.096750 1.796493 1.740889 7 C 2.553543 1.456004 2.516071 2.618835 3.202058 8 C 2.998018 2.576253 3.912469 4.133239 4.507907 9 H 4.068919 3.468848 4.657298 4.658154 5.286128 10 H 2.983701 2.894041 4.269121 4.601124 4.969118 11 H 2.992205 2.897377 4.277828 4.640671 4.636262 12 H 3.237267 2.023367 2.652936 2.504995 3.092991 13 H 3.265767 2.044132 2.654928 2.430345 3.570685 14 H 1.084480 2.150971 3.458533 4.289583 3.712806 15 H 1.106568 2.035611 2.831704 3.752797 3.312050 16 H 1.093365 2.118597 2.682795 3.733588 2.542282 6 7 8 9 10 6 H 0.000000 7 C 3.279670 0.000000 8 C 4.566894 1.518672 0.000000 9 H 5.368407 2.141301 1.089438 0.000000 10 H 4.690631 2.170299 1.090520 1.761408 0.000000 11 H 4.996203 2.170397 1.090613 1.759074 1.775801 12 H 3.639554 1.108964 2.199296 2.512293 3.107468 13 H 3.248219 1.105180 2.201666 2.497354 2.588456 14 H 3.779923 2.717767 2.577196 3.656688 2.483825 15 H 2.625507 3.103392 3.528750 4.566346 3.202978 16 H 2.818376 3.394747 3.953438 5.010034 4.039330 11 12 13 14 15 11 H 0.000000 12 H 2.562862 0.000000 13 H 3.106260 1.700427 0.000000 14 H 2.318621 3.434757 3.577753 0.000000 15 H 3.741883 3.960769 3.517416 1.779854 0.000000 16 H 3.773056 3.843588 4.130596 1.811658 1.734592 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.543973 1.456422 -0.014895 2 6 0 0.513227 -0.000830 -0.009814 3 6 0 1.784092 -0.736966 0.004123 4 1 0 1.661661 -1.813663 0.097058 5 1 0 2.323402 -0.499034 -0.922970 6 1 0 2.420481 -0.349045 0.808727 7 6 0 -0.731908 -0.755472 0.000336 8 6 0 -2.062892 -0.024142 0.002302 9 1 0 -2.873174 -0.752305 0.012234 10 1 0 -2.171040 0.607066 0.884976 11 1 0 -2.182949 0.590317 -0.890705 12 1 0 -0.621754 -1.441971 -0.863599 13 1 0 -0.627868 -1.470525 0.836576 14 1 0 -0.402434 1.930542 -0.250731 15 1 0 0.826818 1.726722 1.020204 16 1 0 1.367909 1.837823 -0.624085 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8564819 3.5093174 2.5761775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.4772246608 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= 201 RedAO= T EigKep= 1.77D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000150 0.000602 -0.002691 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.535264610 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.86686463D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267768038 words. Actual scratch disk usage= 245322982 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2953845109D-01 E2= -0.8538396884D-01 alpha-beta T2 = 0.1875892098D+00 E2= -0.5846913243D+00 beta-beta T2 = 0.2953845109D-01 E2= -0.8538396884D-01 ANorm= 0.1116542033D+01 E2 = -0.7554592620D+00 EUMP2 = -0.19629072387205D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.33D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.88D-04 Max=7.36D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.83D-04 Max=7.37D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.19D-05 Max=5.57D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=2.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-06 Max=5.77D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.33D-07 Max=1.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.48D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-08 Max=3.43D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.02D-09 Max=6.70D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-09 Max=2.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.02D-10 Max=4.94D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.39D-11 Max=7.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.003133286 -0.000156395 0.000048127 2 6 -0.000183623 -0.000561039 0.000590723 3 6 -0.000448772 0.000092110 -0.000190647 4 1 -0.000095638 0.000091736 -0.000005528 5 1 -0.000209098 -0.000382616 -0.000087927 6 1 0.000175254 -0.000223074 -0.000364696 7 6 0.000078890 0.000650461 0.000425007 8 6 0.000037516 -0.000270850 -0.000117037 9 1 0.000012250 0.000174680 -0.000002804 10 1 0.000056611 0.000044347 -0.000041885 11 1 -0.000049815 0.000089997 -0.000021703 12 1 0.000002601 0.000017175 -0.000255642 13 1 -0.000136447 0.000037828 0.000043638 14 1 -0.000734664 -0.000390904 0.000000800 15 1 -0.001759417 0.000809268 0.000126363 16 1 0.000121065 -0.000022723 -0.000146791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133286 RMS 0.000587140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469009 RMS 0.000376172 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-03 DEPred=-2.32D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9844D-01 Trust test= 1.04D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.01157 0.01215 0.01274 0.01355 Eigenvalues --- 0.03463 0.05057 0.05503 0.05823 0.06835 Eigenvalues --- 0.07151 0.07989 0.08227 0.11112 0.13760 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.21779 Eigenvalues --- 0.24942 0.25005 0.29279 0.30491 0.30966 Eigenvalues --- 0.32312 0.33425 0.33431 0.33525 0.34271 Eigenvalues --- 0.34416 0.34801 0.34870 0.35089 0.36090 Eigenvalues --- 0.36811 0.37542 RFO step: Lambda=-3.21146894D-04 EMin= 5.18414552D-03 Quartic linear search produced a step of 0.03533. Iteration 1 RMS(Cart)= 0.02595154 RMS(Int)= 0.00069839 Iteration 2 RMS(Cart)= 0.00070110 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75444 -0.00003 -0.00025 -0.00023 -0.00048 2.75396 R2 2.04937 0.00073 -0.00117 0.00159 0.00041 2.04978 R3 2.09111 0.00027 -0.00279 -0.00059 -0.00338 2.08773 R4 2.06616 0.00016 -0.00276 -0.00103 -0.00379 2.06237 R5 2.77551 -0.00082 0.00001 -0.00235 -0.00234 2.77317 R6 2.75145 0.00002 0.00004 0.00009 0.00012 2.75157 R7 2.05529 0.00001 -0.00017 -0.00007 -0.00024 2.05505 R8 2.07609 0.00024 -0.00018 0.00065 0.00046 2.07655 R9 2.07256 0.00007 -0.00037 0.00001 -0.00036 2.07220 R10 2.86987 0.00003 0.00000 0.00012 0.00011 2.86999 R11 2.09564 -0.00017 -0.00024 -0.00068 -0.00093 2.09471 R12 2.08849 0.00004 0.00019 0.00024 0.00043 2.08892 R13 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R14 2.06078 0.00005 0.00019 0.00027 0.00047 2.06125 R15 2.06096 -0.00005 -0.00020 -0.00028 -0.00047 2.06049 A1 2.00362 -0.00079 0.00048 -0.00665 -0.00619 1.99743 A2 1.81970 -0.00024 -0.00005 -0.00179 -0.00187 1.81783 A3 1.94614 0.00057 0.00033 0.00571 0.00604 1.95217 A4 1.89620 -0.00037 -0.00052 -0.00700 -0.00757 1.88863 A5 1.96488 0.00011 -0.00034 0.00068 0.00034 1.96522 A6 1.81662 0.00082 0.00005 0.01001 0.01004 1.82666 A7 2.07472 -0.00053 0.00008 -0.00215 -0.00208 2.07265 A8 2.13677 -0.00005 -0.00016 -0.00033 -0.00050 2.13628 A9 2.07159 0.00058 0.00008 0.00241 0.00248 2.07407 A10 1.98186 0.00000 0.00009 0.00042 0.00051 1.98237 A11 1.88411 -0.00052 0.00000 -0.00414 -0.00415 1.87996 A12 1.90897 0.00005 0.00000 0.00077 0.00076 1.90973 A13 1.91959 0.00018 -0.00007 0.00040 0.00034 1.91993 A14 1.93134 0.00020 -0.00001 0.00265 0.00264 1.93398 A15 1.83138 0.00007 -0.00002 -0.00033 -0.00035 1.83102 A16 2.09428 -0.00040 -0.00006 -0.00224 -0.00230 2.09198 A17 1.80336 0.00010 0.00008 0.00036 0.00044 1.80380 A18 1.83393 0.00026 -0.00003 0.00111 0.00108 1.83501 A19 1.96727 0.00015 0.00008 0.00106 0.00114 1.96841 A20 1.97479 -0.00005 -0.00013 -0.00095 -0.00107 1.97372 A21 1.75137 0.00002 0.00009 0.00136 0.00145 1.75282 A22 1.90709 0.00000 0.00001 0.00008 0.00008 1.90717 A23 1.94625 -0.00013 -0.00005 -0.00131 -0.00135 1.94490 A24 1.94629 0.00016 0.00006 0.00137 0.00142 1.94771 A25 1.88150 -0.00001 -0.00005 -0.00071 -0.00076 1.88074 A26 1.87776 0.00002 0.00003 0.00099 0.00102 1.87878 A27 1.90258 -0.00003 0.00000 -0.00040 -0.00040 1.90218 D1 2.91026 -0.00035 -0.00129 -0.04833 -0.04964 2.86062 D2 -0.24629 -0.00042 -0.00124 -0.05455 -0.05580 -0.30210 D3 -1.30056 -0.00140 -0.00170 -0.06174 -0.06343 -1.36400 D4 1.82607 -0.00147 -0.00165 -0.06796 -0.06960 1.75647 D5 0.64928 -0.00033 -0.00153 -0.04863 -0.05016 0.59913 D6 -2.50727 -0.00040 -0.00148 -0.05485 -0.05632 -2.56359 D7 3.05114 -0.00013 -0.00054 -0.02055 -0.02109 3.03005 D8 -1.09896 -0.00027 -0.00057 -0.02273 -0.02330 -1.12227 D9 0.88447 -0.00043 -0.00060 -0.02491 -0.02551 0.85896 D10 -0.07606 -0.00005 -0.00059 -0.01454 -0.01512 -0.09118 D11 2.05702 -0.00019 -0.00061 -0.01672 -0.01734 2.03969 D12 -2.24273 -0.00036 -0.00064 -0.01890 -0.01954 -2.26227 D13 0.00283 -0.00009 -0.00049 -0.00320 -0.00369 -0.00086 D14 2.21080 -0.00008 -0.00035 -0.00306 -0.00341 2.20739 D15 -2.24380 0.00006 -0.00024 -0.00112 -0.00135 -2.24514 D16 3.12949 -0.00017 -0.00044 -0.00945 -0.00990 3.11959 D17 -0.94572 -0.00016 -0.00031 -0.00931 -0.00962 -0.95534 D18 0.88286 -0.00002 -0.00019 -0.00737 -0.00756 0.87531 D19 -3.13969 0.00010 0.00028 0.00807 0.00835 -3.13134 D20 -1.06149 0.00001 0.00020 0.00643 0.00663 -1.05487 D21 1.06992 -0.00002 0.00020 0.00596 0.00616 1.07608 D22 1.01394 0.00016 0.00014 0.00847 0.00861 1.02256 D23 3.09214 0.00006 0.00006 0.00683 0.00689 3.09902 D24 -1.05963 0.00004 0.00006 0.00636 0.00642 -1.05322 D25 -0.95827 0.00006 0.00006 0.00669 0.00674 -0.95152 D26 1.11993 -0.00003 -0.00003 0.00504 0.00502 1.12495 D27 -3.03184 -0.00005 -0.00003 0.00457 0.00455 -3.02730 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.126293 0.001800 NO RMS Displacement 0.025946 0.001200 NO Predicted change in Energy=-1.777629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002205 -0.007274 0.007378 2 6 0 0.005763 -0.009272 1.464703 3 6 0 1.294010 -0.003937 2.167508 4 1 0 1.201033 0.105061 3.245516 5 1 0 1.809515 -0.944321 1.927845 6 1 0 1.933755 0.782821 1.750157 7 6 0 -1.221572 0.009607 2.247921 8 6 0 -2.567299 0.033523 1.544360 9 1 0 -3.362078 0.055809 2.289120 10 1 0 -2.673724 0.919881 0.917611 11 1 0 -2.714820 -0.855144 0.930032 12 1 0 -1.106580 -0.860538 2.924926 13 1 0 -1.093054 0.840163 2.965965 14 1 0 -0.946281 -0.285120 -0.439548 15 1 0 0.216369 1.042577 -0.261859 16 1 0 0.840521 -0.573836 -0.401651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457331 0.000000 3 C 2.516930 1.467496 0.000000 4 H 3.454758 2.147799 1.087487 0.000000 5 H 2.798682 2.083828 1.098865 1.791009 0.000000 6 H 2.718899 2.103818 1.096560 1.797871 1.740697 7 C 2.553028 1.456070 2.516904 2.621703 3.193731 8 C 2.994383 2.574650 3.911448 4.135139 4.501082 9 H 4.065554 3.467888 4.658059 4.662521 5.279787 10 H 2.974683 2.888301 4.261290 4.593127 4.959360 11 H 2.992056 2.898783 4.280960 4.649448 4.633917 12 H 3.235668 2.023416 2.659000 2.521952 3.082986 13 H 3.266647 2.045171 2.654828 2.425152 3.561879 14 H 1.084697 2.146777 3.448871 4.282861 3.692358 15 H 1.104782 2.032672 2.856278 3.761672 3.358672 16 H 1.091362 2.121045 2.670396 3.727292 2.550051 6 7 8 9 10 6 H 0.000000 7 C 3.286597 0.000000 8 C 4.567634 1.518733 0.000000 9 H 5.372604 2.141401 1.089421 0.000000 10 H 4.684099 2.169578 1.090766 1.761104 0.000000 11 H 4.996477 2.171270 1.090363 1.759516 1.775544 12 H 3.650253 1.108472 2.199774 2.516189 3.107272 13 H 3.262369 1.105408 2.201141 2.494353 2.588556 14 H 3.772256 2.717561 2.581690 3.660319 2.505587 15 H 2.658024 3.071432 3.468346 4.504052 3.123914 16 H 2.768746 3.407766 3.971030 5.029765 4.039995 11 12 13 14 15 11 H 0.000000 12 H 2.562433 0.000000 13 H 3.106318 1.701249 0.000000 14 H 2.308333 3.417087 3.589613 0.000000 15 H 3.689690 3.940512 3.489184 1.773728 0.000000 16 H 3.806962 3.865167 4.132668 1.810375 1.738361 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.542464 1.455032 -0.016274 2 6 0 0.513722 -0.002012 -0.013146 3 6 0 1.785954 -0.733144 0.007230 4 1 0 1.668041 -1.808418 0.119080 5 1 0 2.315735 -0.508443 -0.928904 6 1 0 2.427143 -0.327145 0.798738 7 6 0 -0.730806 -0.757787 -0.003524 8 6 0 -2.060768 -0.024519 0.004785 9 1 0 -2.872046 -0.751410 0.021906 10 1 0 -2.161851 0.607716 0.887866 11 1 0 -2.186010 0.589625 -0.887421 12 1 0 -0.622429 -1.440395 -0.870133 13 1 0 -0.626298 -1.475415 0.830751 14 1 0 -0.393141 1.921816 -0.304933 15 1 0 0.752363 1.723353 1.034672 16 1 0 1.395096 1.843295 -0.576044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8699348 3.5122301 2.5793317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.5564214937 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= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000418 0.000749 -0.000764 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.535643224 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.86174135D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267804812 words. Actual scratch disk usage= 245359756 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2952929489D-01 E2= -0.8538428656D-01 alpha-beta T2 = 0.1875023297D+00 E2= -0.5846396999D+00 beta-beta T2 = 0.2952929489D-01 E2= -0.8538428656D-01 ANorm= 0.1116494926D+01 E2 = -0.7554082730D+00 EUMP2 = -0.19629105149662D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.33D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.86D-04 Max=7.32D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.34D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=5.51D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=2.22D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.20D-06 Max=5.67D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.34D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.10D-07 Max=3.03D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.68D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-08 Max=3.40D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.07D-09 Max=5.97D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-09 Max=2.28D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.01D-10 Max=4.98D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.45D-11 Max=8.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.001765983 -0.001876784 0.000551662 2 6 0.000228550 0.000354133 0.000403971 3 6 -0.000555923 0.000072597 0.000171339 4 1 0.000051215 -0.000008261 0.000105136 5 1 -0.000104249 -0.000482822 -0.000078622 6 1 0.000259799 -0.000233760 -0.000392778 7 6 0.000055590 0.001076847 0.000253349 8 6 -0.000002702 0.000049029 -0.000041336 9 1 -0.000010789 0.000058456 -0.000021810 10 1 0.000057943 -0.000074637 -0.000015188 11 1 -0.000085824 -0.000074527 -0.000026249 12 1 -0.000013906 -0.000234117 -0.000075667 13 1 -0.000133436 -0.000213177 -0.000167229 14 1 -0.000943620 -0.000299976 -0.000309781 15 1 -0.001429079 0.002044490 0.000083657 16 1 0.000860448 -0.000157491 -0.000440455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044490 RMS 0.000609724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645419 RMS 0.000431593 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.28D-04 DEPred=-1.78D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.3827D-01 4.6172D-01 Trust test= 1.84D+00 RLast= 1.54D-01 DXMaxT set to 4.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00525 0.01192 0.01333 0.01455 Eigenvalues --- 0.03499 0.05055 0.05504 0.05845 0.07023 Eigenvalues --- 0.07170 0.07938 0.08316 0.11089 0.13780 Eigenvalues --- 0.15830 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.17147 0.21885 Eigenvalues --- 0.24875 0.25523 0.29827 0.30491 0.32212 Eigenvalues --- 0.32996 0.33426 0.33508 0.33555 0.34380 Eigenvalues --- 0.34775 0.34870 0.35063 0.35788 0.36754 Eigenvalues --- 0.37538 0.51421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.32124533D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.498) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.15674089 RMS(Int)= 0.32548096 Iteration 2 RMS(Cart)= 0.11648465 RMS(Int)= 0.25703673 Iteration 3 RMS(Cart)= 0.08336937 RMS(Int)= 0.19711127 Iteration 4 RMS(Cart)= 0.07922179 RMS(Int)= 0.13805083 Iteration 5 RMS(Cart)= 0.07890843 RMS(Int)= 0.07923006 Iteration 6 RMS(Cart)= 0.07879799 RMS(Int)= 0.02152735 Iteration 7 RMS(Cart)= 0.02764096 RMS(Int)= 0.00365654 Iteration 8 RMS(Cart)= 0.00092980 RMS(Int)= 0.00354381 Iteration 9 RMS(Cart)= 0.00000278 RMS(Int)= 0.00354381 Iteration 10 RMS(Cart)= 0.00000004 RMS(Int)= 0.00354381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75396 0.00011 0.00000 -0.00695 -0.00695 2.74700 R2 2.04978 0.00103 0.00000 0.01619 0.01619 2.06597 R3 2.08773 0.00165 0.00000 -0.03029 -0.03029 2.05745 R4 2.06237 0.00091 0.00000 -0.06188 -0.06188 2.00049 R5 2.77317 -0.00040 0.00000 -0.03957 -0.03957 2.73360 R6 2.75157 0.00007 0.00000 0.00401 0.00401 2.75558 R7 2.05505 0.00010 0.00000 -0.00294 -0.00294 2.05211 R8 2.07655 0.00038 0.00000 0.01397 0.01397 2.09052 R9 2.07220 0.00013 0.00000 -0.00655 -0.00655 2.06565 R10 2.86999 0.00008 0.00000 0.00414 0.00414 2.87412 R11 2.09471 0.00014 0.00000 -0.01116 -0.01116 2.08355 R12 2.08892 -0.00028 0.00000 -0.00009 -0.00009 2.08883 R13 2.05871 -0.00001 0.00000 -0.00064 -0.00064 2.05807 R14 2.06125 -0.00006 0.00000 0.00727 0.00727 2.06852 R15 2.06049 0.00009 0.00000 -0.00648 -0.00648 2.05401 A1 1.99743 -0.00033 0.00000 -0.09814 -0.10240 1.89503 A2 1.81783 -0.00085 0.00000 -0.09146 -0.10161 1.71622 A3 1.95217 0.00060 0.00000 0.13905 0.13640 2.08858 A4 1.88863 -0.00035 0.00000 -0.17221 -0.19239 1.69624 A5 1.96522 0.00012 0.00000 0.02517 0.02476 1.98998 A6 1.82666 0.00079 0.00000 0.20040 0.19526 2.02192 A7 2.07265 -0.00008 0.00000 -0.02681 -0.02704 2.04561 A8 2.13628 -0.00037 0.00000 -0.02362 -0.02385 2.11243 A9 2.07407 0.00045 0.00000 0.04964 0.04930 2.12337 A10 1.98237 0.00022 0.00000 0.02678 0.02521 2.00758 A11 1.87996 -0.00052 0.00000 -0.09296 -0.09349 1.78647 A12 1.90973 0.00007 0.00000 0.01942 0.01776 1.92749 A13 1.91993 0.00004 0.00000 -0.00386 -0.00433 1.91560 A14 1.93398 0.00015 0.00000 0.05866 0.05647 1.99045 A15 1.83102 0.00000 0.00000 -0.01566 -0.01630 1.81472 A16 2.09198 -0.00020 0.00000 -0.04010 -0.04039 2.05159 A17 1.80380 0.00007 0.00000 0.00569 0.00560 1.80940 A18 1.83501 0.00014 0.00000 0.02270 0.02208 1.85708 A19 1.96841 0.00000 0.00000 0.01088 0.01087 1.97928 A20 1.97372 -0.00002 0.00000 -0.01605 -0.01612 1.95760 A21 1.75282 0.00005 0.00000 0.03056 0.03045 1.78327 A22 1.90717 0.00003 0.00000 0.00346 0.00321 1.91038 A23 1.94490 -0.00006 0.00000 -0.02199 -0.02197 1.92292 A24 1.94771 0.00009 0.00000 0.02408 0.02399 1.97170 A25 1.88074 0.00001 0.00000 -0.01035 -0.01048 1.87026 A26 1.87878 -0.00004 0.00000 0.01194 0.01160 1.89038 A27 1.90218 -0.00002 0.00000 -0.00714 -0.00700 1.89518 D1 2.86062 -0.00023 0.00000 -1.11251 -1.12239 1.73823 D2 -0.30210 -0.00018 0.00000 -1.15569 -1.16430 -1.46640 D3 -1.36400 -0.00137 0.00000 -1.43327 -1.42651 -2.79050 D4 1.75647 -0.00133 0.00000 -1.47645 -1.46842 0.28806 D5 0.59913 -0.00065 0.00000 -1.18834 -1.18713 -0.58800 D6 -2.56359 -0.00061 0.00000 -1.23152 -1.22904 2.49056 D7 3.03005 -0.00001 0.00000 -0.40113 -0.40086 2.62919 D8 -1.12227 -0.00019 0.00000 -0.45513 -0.45553 -1.57780 D9 0.85896 -0.00042 0.00000 -0.51241 -0.51320 0.34576 D10 -0.09118 -0.00004 0.00000 -0.35865 -0.35776 -0.44895 D11 2.03969 -0.00022 0.00000 -0.41264 -0.41243 1.62725 D12 -2.26227 -0.00046 0.00000 -0.46993 -0.47011 -2.73238 D13 -0.00086 -0.00004 0.00000 -0.08169 -0.08155 -0.08241 D14 2.20739 -0.00012 0.00000 -0.09072 -0.09047 2.11692 D15 -2.24514 0.00001 0.00000 -0.04845 -0.04790 -2.29305 D16 3.11959 0.00000 0.00000 -0.12579 -0.12627 2.99331 D17 -0.95534 -0.00008 0.00000 -0.13482 -0.13520 -1.09054 D18 0.87531 0.00005 0.00000 -0.09256 -0.09263 0.78268 D19 -3.13134 0.00003 0.00000 0.16956 0.16941 -2.96192 D20 -1.05487 0.00001 0.00000 0.14539 0.14527 -0.90960 D21 1.07608 0.00000 0.00000 0.13763 0.13730 1.21338 D22 1.02256 0.00009 0.00000 0.18541 0.18544 1.20800 D23 3.09902 0.00008 0.00000 0.16125 0.16130 -3.02286 D24 -1.05322 0.00007 0.00000 0.15348 0.15334 -0.89988 D25 -0.95152 0.00004 0.00000 0.15015 0.15041 -0.80111 D26 1.12495 0.00002 0.00000 0.12598 0.12627 1.25122 D27 -3.02730 0.00001 0.00000 0.11821 0.11831 -2.90899 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 2.271146 0.001800 NO RMS Displacement 0.524710 0.001200 NO Predicted change in Energy=-4.599703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031264 0.034511 0.053108 2 6 0 0.038755 -0.042995 1.504672 3 6 0 1.328591 -0.062435 2.159250 4 1 0 1.344283 0.367600 3.156281 5 1 0 1.549275 -1.145001 2.215433 6 1 0 2.100852 0.330170 1.492671 7 6 0 -1.205210 -0.019821 2.265158 8 6 0 -2.497474 0.198536 1.493423 9 1 0 -3.312882 0.374370 2.193630 10 1 0 -2.414958 1.089866 0.863425 11 1 0 -2.763879 -0.646879 0.864350 12 1 0 -1.185246 -0.968645 2.826398 13 1 0 -1.066941 0.728285 3.067059 14 1 0 -0.130916 -0.969321 -0.348449 15 1 0 -0.985469 0.400422 -0.080110 16 1 0 0.787719 0.581338 -0.446316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453651 0.000000 3 C 2.475538 1.446557 0.000000 4 H 3.385949 2.144948 1.085932 0.000000 5 H 2.893312 2.000317 1.106258 1.793092 0.000000 6 H 2.538297 2.095624 1.093093 1.827948 1.732844 7 C 2.534756 1.458192 2.536371 2.728390 2.975851 8 C 2.914778 2.547729 3.892327 4.189604 4.324647 9 H 3.985055 3.447076 4.662109 4.755621 5.094069 10 H 2.784671 2.777639 4.125666 4.462147 4.747389 11 H 2.989185 2.937592 4.332049 4.812391 4.547180 12 H 3.190197 2.025331 2.754211 2.879738 2.807488 13 H 3.281962 2.063610 2.681031 2.439683 3.328521 14 H 1.093265 2.078684 3.039927 4.030720 3.070406 15 H 1.088754 1.938347 3.253282 3.987863 3.752703 16 H 1.058616 2.181076 2.737875 3.651596 3.262686 6 7 8 9 10 6 H 0.000000 7 C 3.413103 0.000000 8 C 4.600210 1.520921 0.000000 9 H 5.459104 2.145410 1.089082 0.000000 10 H 4.622297 2.158645 1.094612 1.757171 0.000000 11 H 5.001501 2.187444 1.086936 1.763900 1.771448 12 H 3.776796 1.102568 2.204785 2.594402 3.098858 13 H 3.559790 1.105362 2.191664 2.435649 2.608427 14 H 3.171622 2.981040 3.218226 4.288658 3.305410 15 H 3.464673 2.392733 2.191557 3.253832 1.846355 16 H 2.355223 3.418369 3.834269 4.881300 3.497308 11 12 13 14 15 11 H 0.000000 12 H 2.538749 0.000000 13 H 3.102032 1.717989 0.000000 14 H 2.916735 3.345335 3.927302 0.000000 15 H 2.269710 3.219013 3.165249 1.636601 0.000000 16 H 3.979976 4.123796 3.975570 1.804996 1.819625 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.498319 1.432953 0.004843 2 6 0 0.527367 -0.020047 -0.027575 3 6 0 1.823139 -0.657626 0.056065 4 1 0 1.822334 -1.641104 0.516519 5 1 0 2.114059 -0.743084 -1.007828 6 1 0 2.560714 0.030610 0.476977 7 6 0 -0.706734 -0.796053 -0.061249 8 6 0 -2.019140 -0.035486 0.049781 9 1 0 -2.836180 -0.740973 0.194115 10 1 0 -2.001683 0.621834 0.924881 11 1 0 -2.237422 0.564506 -0.829875 12 1 0 -0.618996 -1.384996 -0.989206 13 1 0 -0.608040 -1.573391 0.718386 14 1 0 0.396885 1.802222 -1.019159 15 1 0 -0.541421 1.563420 0.300318 16 1 0 1.212046 1.958506 0.583682 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1206232 3.5668098 2.6394075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1831048009 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= 201 RedAO= T EigKep= 1.70D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.009730 0.009506 -0.014868 Ang= 2.31 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.517504066 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.9996 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.88836846D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 268038873 words. Actual scratch disk usage= 245679833 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2973307063D-01 E2= -0.8616364768D-01 alpha-beta T2 = 0.1873964890D+00 E2= -0.5859153874D+00 beta-beta T2 = 0.2973307063D-01 E2= -0.8616364768D-01 ANorm= 0.1116630033D+01 E2 = -0.7582426828D+00 EUMP2 = -0.19627574674890D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.77D-04 Max=7.92D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.86D-04 Max=6.91D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.45D-05 Max=5.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-05 Max=2.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.27D-06 Max=8.82D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-06 Max=2.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.43D-07 Max=4.67D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.14D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.44D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.40D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=1.75D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.86D-10 Max=3.61D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.82D-11 Max=1.31D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.15D-11 Max=2.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.049676941 -0.010295654 0.017239836 2 6 0.018070545 0.011706126 -0.005406172 3 6 0.007099124 -0.001360361 -0.000846364 4 1 0.001283619 -0.002463928 0.002753267 5 1 0.000931980 -0.001528760 0.004023690 6 1 0.000315939 0.001868816 0.005432731 7 6 -0.000504006 -0.002262053 0.001057782 8 6 -0.002139018 0.003497702 0.003083559 9 1 -0.000534927 -0.001500213 0.000056658 10 1 -0.003093731 -0.000602885 0.002656789 11 1 -0.000060284 -0.002362031 -0.000624980 12 1 -0.002602021 -0.001854502 0.002923765 13 1 0.001174197 -0.001994517 -0.002587103 14 1 0.007618088 -0.009075615 -0.002198249 15 1 0.003827445 0.012747893 -0.021874957 16 1 0.018289991 0.005479982 -0.005690253 ------------------------------------------------------------------- Cartesian Forces: Max 0.049676941 RMS 0.009970313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037474303 RMS 0.007814599 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.53D-02 DEPred=-4.60D-03 R=-3.33D+00 Trust test=-3.33D+00 RLast= 3.36D+00 DXMaxT set to 2.49D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00526 0.01192 0.01350 0.01594 Eigenvalues --- 0.03760 0.05145 0.05459 0.05877 0.06678 Eigenvalues --- 0.07853 0.08419 0.08771 0.10714 0.13592 Eigenvalues --- 0.15929 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16650 0.19943 0.22610 Eigenvalues --- 0.25962 0.26370 0.30447 0.30745 0.31631 Eigenvalues --- 0.32826 0.33441 0.33514 0.33680 0.34301 Eigenvalues --- 0.34693 0.34839 0.34870 0.35121 0.37027 Eigenvalues --- 0.37758 0.40368 RFO step: Lambda=-9.55213044D-04 EMin= 2.64121455D-03 Quartic linear search produced a step of -0.80800. Iteration 1 RMS(Cart)= 0.14637580 RMS(Int)= 0.21733975 Iteration 2 RMS(Cart)= 0.09645608 RMS(Int)= 0.15348990 Iteration 3 RMS(Cart)= 0.08046842 RMS(Int)= 0.09415163 Iteration 4 RMS(Cart)= 0.07972900 RMS(Int)= 0.03558510 Iteration 5 RMS(Cart)= 0.04732175 RMS(Int)= 0.00267484 Iteration 6 RMS(Cart)= 0.00260818 RMS(Int)= 0.00085877 Iteration 7 RMS(Cart)= 0.00000507 RMS(Int)= 0.00085876 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74700 0.01255 0.00562 0.00578 0.01140 2.75840 R2 2.06597 0.00801 -0.01308 0.00800 -0.00508 2.06089 R3 2.05745 0.00339 0.02447 0.00537 0.02985 2.08729 R4 2.00049 0.01858 0.05000 0.00917 0.05917 2.05966 R5 2.73360 0.01378 0.03197 0.00317 0.03515 2.76874 R6 2.75558 0.00993 -0.00324 0.00509 0.00184 2.75743 R7 2.05211 0.00157 0.00237 0.00086 0.00323 2.05534 R8 2.09052 0.00189 -0.01129 0.00300 -0.00829 2.08223 R9 2.06565 -0.00242 0.00529 -0.00138 0.00391 2.06956 R10 2.87412 0.00219 -0.00334 0.00181 -0.00153 2.87259 R11 2.08355 0.00304 0.00901 0.00137 0.01038 2.09393 R12 2.08883 -0.00308 0.00007 -0.00250 -0.00243 2.08640 R13 2.05807 0.00019 0.00052 0.00004 0.00056 2.05862 R14 2.06852 -0.00225 -0.00587 -0.00079 -0.00666 2.06185 R15 2.05401 0.00221 0.00523 0.00094 0.00617 2.06019 A1 1.89503 -0.00230 0.08274 -0.01716 0.06537 1.96039 A2 1.71622 0.03747 0.08210 0.03532 0.12033 1.83655 A3 2.08858 -0.01457 -0.11021 -0.00690 -0.11662 1.97196 A4 1.69624 0.00112 0.15545 -0.00648 0.15113 1.84737 A5 1.98998 -0.00083 -0.02000 -0.00953 -0.03130 1.95868 A6 2.02192 -0.01385 -0.15777 0.01020 -0.14393 1.87799 A7 2.04561 0.00591 0.02185 0.00308 0.02426 2.06987 A8 2.11243 0.01148 0.01927 0.00562 0.02421 2.13664 A9 2.12337 -0.01721 -0.03984 -0.00629 -0.04678 2.07659 A10 2.00758 -0.00008 -0.02037 0.00264 -0.01710 1.99048 A11 1.78647 0.00259 0.07554 -0.00802 0.06758 1.85405 A12 1.92749 0.00557 -0.01435 0.00927 -0.00459 1.92290 A13 1.91560 -0.00437 0.00350 -0.00876 -0.00505 1.91055 A14 1.99045 -0.00355 -0.04563 0.00250 -0.04224 1.94821 A15 1.81472 0.00021 0.01317 0.00030 0.01334 1.82805 A16 2.05159 0.01640 0.03263 0.01086 0.04349 2.09508 A17 1.80940 -0.00406 -0.00453 -0.00144 -0.00585 1.80356 A18 1.85708 -0.00687 -0.01784 -0.00099 -0.01891 1.83817 A19 1.97928 -0.00669 -0.00879 -0.00769 -0.01647 1.96281 A20 1.95760 -0.00259 0.01302 -0.00189 0.01102 1.96861 A21 1.78327 0.00186 -0.02460 0.00004 -0.02460 1.75867 A22 1.91038 -0.00047 -0.00260 -0.00116 -0.00374 1.90664 A23 1.92292 0.00370 0.01776 0.00329 0.02104 1.94397 A24 1.97170 -0.00183 -0.01938 0.00007 -0.01932 1.95238 A25 1.87026 -0.00150 0.00847 -0.00226 0.00623 1.87649 A26 1.89038 -0.00009 -0.00938 -0.00156 -0.01092 1.87946 A27 1.89518 0.00014 0.00565 0.00143 0.00706 1.90225 D1 1.73823 -0.00931 0.90690 -0.14831 0.75956 2.49779 D2 -1.46640 -0.00665 0.94076 -0.10586 0.83701 -0.62939 D3 -2.79050 0.00524 1.15263 -0.14587 1.00679 -1.78372 D4 0.28806 0.00790 1.18649 -0.10343 1.08424 1.37229 D5 -0.58800 0.00902 0.95921 -0.10805 0.84843 0.26043 D6 2.49056 0.01168 0.99307 -0.06561 0.92588 -2.86675 D7 2.62919 0.00414 0.32390 -0.00668 0.31665 2.94584 D8 -1.57780 0.00049 0.36807 -0.02124 0.34637 -1.23143 D9 0.34576 0.00402 0.41467 -0.02130 0.39344 0.73920 D10 -0.44895 0.00035 0.28907 -0.04987 0.23928 -0.20967 D11 1.62725 -0.00331 0.33325 -0.06443 0.26900 1.89625 D12 -2.73238 0.00023 0.37985 -0.06449 0.31607 -2.41631 D13 -0.08241 -0.00002 0.06589 -0.02250 0.04365 -0.03877 D14 2.11692 -0.00102 0.07310 -0.02642 0.04697 2.16389 D15 -2.29305 -0.00292 0.03870 -0.02727 0.01167 -2.28138 D16 2.99331 0.00366 0.10203 0.02222 0.12398 3.11730 D17 -1.09054 0.00266 0.10924 0.01830 0.12731 -0.96323 D18 0.78268 0.00077 0.07484 0.01745 0.09200 0.87468 D19 -2.96192 -0.00134 -0.13689 -0.00569 -0.14262 -3.10455 D20 -0.90960 -0.00126 -0.11738 -0.00721 -0.12465 -1.03424 D21 1.21338 0.00032 -0.11094 -0.00294 -0.11392 1.09946 D22 1.20800 -0.00331 -0.14984 -0.00590 -0.15569 1.05231 D23 -3.02286 -0.00323 -0.13033 -0.00742 -0.13771 3.12262 D24 -0.89988 -0.00164 -0.12390 -0.00315 -0.12699 -1.02687 D25 -0.80111 0.00043 -0.12153 0.00033 -0.12120 -0.92231 D26 1.25122 0.00051 -0.10203 -0.00118 -0.10323 1.14799 D27 -2.90899 0.00209 -0.09559 0.00308 -0.09250 -3.00149 Item Value Threshold Converged? Maximum Force 0.037474 0.000450 NO RMS Force 0.007815 0.000300 NO Maximum Displacement 1.669683 0.001800 NO RMS Displacement 0.395128 0.001200 NO Predicted change in Energy=-3.659695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017435 -0.016205 0.006265 2 6 0 0.019186 0.002162 1.465831 3 6 0 1.306131 -0.018710 2.165843 4 1 0 1.234712 0.189635 3.230950 5 1 0 1.721758 -1.028154 2.016195 6 1 0 2.016557 0.651422 1.670266 7 6 0 -1.211566 0.022684 2.249412 8 6 0 -2.559247 0.076525 1.548274 9 1 0 -3.350921 0.122957 2.295159 10 1 0 -2.646410 0.965481 0.921671 11 1 0 -2.733640 -0.808041 0.935353 12 1 0 -1.111204 -0.864060 2.906231 13 1 0 -1.077548 0.837974 2.981753 14 1 0 -0.803713 -0.608138 -0.399553 15 1 0 -0.184033 1.026688 -0.296739 16 1 0 0.980266 -0.302221 -0.416927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459683 0.000000 3 C 2.514860 1.465155 0.000000 4 H 3.452931 2.151347 1.087641 0.000000 5 H 2.822867 2.064752 1.101870 1.787695 0.000000 6 H 2.685352 2.110171 1.095162 1.805620 1.739986 7 C 2.558059 1.459169 2.519424 2.641130 3.124587 8 C 3.004277 2.580823 3.915560 4.151906 4.445927 9 H 4.074828 3.472751 4.661001 4.680618 5.209122 10 H 2.982909 2.886087 4.259011 4.582337 4.924780 11 H 3.009755 2.918200 4.296150 4.691796 4.589907 12 H 3.225289 2.025555 2.665764 2.592110 2.974014 13 H 3.283617 2.049250 2.661117 2.414330 3.500121 14 H 1.090577 2.128213 3.373444 4.239360 3.519980 15 H 1.104548 2.048806 3.062312 3.893339 3.633742 16 H 1.089926 2.135673 2.618638 3.689671 2.645161 6 7 8 9 10 6 H 0.000000 7 C 3.339387 0.000000 8 C 4.613391 1.520111 0.000000 9 H 5.429511 2.142192 1.089376 0.000000 10 H 4.733106 2.170377 1.091086 1.758593 0.000000 11 H 5.023396 2.175676 1.090203 1.759791 1.775718 12 H 3.688792 1.108061 2.196720 2.522686 3.105246 13 H 3.365752 1.104075 2.197749 2.480098 2.592590 14 H 3.718141 2.753416 2.710110 3.779450 2.759972 15 H 2.975320 2.923480 3.154129 4.190924 2.748013 16 H 2.517878 3.466851 4.066155 5.127901 4.068377 11 12 13 14 15 11 H 0.000000 12 H 2.553390 0.000000 13 H 3.104797 1.704041 0.000000 14 H 2.355113 3.329903 3.687745 0.000000 15 H 3.374134 3.833222 3.403307 1.751352 0.000000 16 H 3.984673 3.966521 4.133482 1.810102 1.770885 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.550903 1.456514 -0.016672 2 6 0 0.519940 -0.002725 0.001657 3 6 0 1.791216 -0.730988 0.014657 4 1 0 1.690832 -1.794149 0.220992 5 1 0 2.236489 -0.591085 -0.983480 6 1 0 2.494515 -0.250861 0.703299 7 6 0 -0.727930 -0.758935 -0.010293 8 6 0 -2.060750 -0.028187 0.008064 9 1 0 -2.869671 -0.757389 0.033584 10 1 0 -2.157439 0.600656 0.894448 11 1 0 -2.198207 0.587967 -0.880757 12 1 0 -0.618775 -1.418277 -0.894121 13 1 0 -0.631635 -1.493625 0.808205 14 1 0 -0.245207 1.880048 -0.630011 15 1 0 0.328777 1.764443 1.020568 16 1 0 1.530043 1.858196 -0.277202 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8596867 3.5049643 2.5749326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.4089687959 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= 201 RedAO= T EigKep= 1.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003471 0.004613 -0.001528 Ang= 0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.006832 -0.008172 0.013940 Ang= -2.01 deg. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536843932 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0006 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.76816436D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267559804 words. Actual scratch disk usage= 245190524 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2953851942D-01 E2= -0.8534286886D-01 alpha-beta T2 = 0.1876228442D+00 E2= -0.5846485329D+00 beta-beta T2 = 0.2953851942D-01 E2= -0.8534286886D-01 ANorm= 0.1116557156D+01 E2 = -0.7553342706D+00 EUMP2 = -0.19629217820249D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.31D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.88D-04 Max=7.23D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=7.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.16D-05 Max=4.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=5.14D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.18D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-07 Max=3.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.66D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-08 Max=3.13D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-09 Max=5.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-09 Max=2.20D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.96D-10 Max=5.03D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.22D-11 Max=4.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.002440419 -0.002744872 0.001408657 2 6 0.001334624 -0.002174587 0.000022983 3 6 -0.001205754 0.002381214 0.000281566 4 1 -0.000062597 -0.000414461 0.000196638 5 1 -0.000386320 -0.000682890 -0.000761412 6 1 0.000259440 -0.000074800 -0.000172052 7 6 0.000174799 0.001880354 -0.000671751 8 6 0.000832803 0.000456905 -0.000569273 9 1 0.000082388 -0.000294522 0.000107687 10 1 0.000235769 -0.000287863 -0.000295340 11 1 0.000076101 -0.000116671 -0.000221192 12 1 0.000264637 -0.000271266 0.000012674 13 1 -0.000177126 -0.000082890 -0.000225892 14 1 -0.001609750 0.000597076 -0.000080673 15 1 -0.001624224 0.001370753 0.000784011 16 1 -0.000635210 0.000458521 0.000183368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744872 RMS 0.000971574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004268716 RMS 0.001020039 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.13D-03 DEPred=-3.66D-03 R= 3.08D-01 Trust test= 3.08D-01 RLast= 9.38D-01 DXMaxT set to 2.49D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00526 0.01198 0.01373 0.01600 Eigenvalues --- 0.03511 0.05122 0.05494 0.05878 0.06915 Eigenvalues --- 0.07953 0.08065 0.08731 0.11095 0.13833 Eigenvalues --- 0.15957 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16609 0.20124 0.22796 Eigenvalues --- 0.25963 0.27405 0.30443 0.30993 0.31702 Eigenvalues --- 0.32858 0.33437 0.33515 0.33640 0.34313 Eigenvalues --- 0.34731 0.34867 0.34870 0.35132 0.37134 Eigenvalues --- 0.38533 0.40700 RFO step: Lambda=-3.92872477D-04 EMin= 1.75348143D-03 Quartic linear search produced a step of 0.06508. Iteration 1 RMS(Cart)= 0.03848411 RMS(Int)= 0.00127688 Iteration 2 RMS(Cart)= 0.00126370 RMS(Int)= 0.00005498 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00005497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75840 -0.00229 0.00029 -0.00479 -0.00450 2.75390 R2 2.06089 0.00092 0.00072 0.00510 0.00583 2.06672 R3 2.08729 0.00138 -0.00003 0.00349 0.00346 2.09075 R4 2.05966 -0.00075 -0.00018 -0.00204 -0.00222 2.05745 R5 2.76874 -0.00146 -0.00029 -0.00417 -0.00445 2.76429 R6 2.75743 -0.00224 0.00038 -0.00443 -0.00405 2.75338 R7 2.05534 0.00012 0.00002 0.00045 0.00046 2.05581 R8 2.08223 0.00058 0.00037 0.00277 0.00314 2.08537 R9 2.06956 0.00020 -0.00017 -0.00012 -0.00029 2.06927 R10 2.87259 -0.00065 0.00017 -0.00160 -0.00143 2.87117 R11 2.09393 0.00025 -0.00005 0.00062 0.00057 2.09450 R12 2.08640 -0.00023 -0.00016 -0.00107 -0.00124 2.08516 R13 2.05862 0.00000 -0.00001 0.00000 0.00000 2.05862 R14 2.06185 -0.00008 0.00004 -0.00023 -0.00019 2.06166 R15 2.06019 0.00021 -0.00002 0.00062 0.00060 2.06079 A1 1.96039 -0.00036 -0.00241 -0.01090 -0.01337 1.94702 A2 1.83655 -0.00217 0.00122 -0.00433 -0.00328 1.83328 A3 1.97196 0.00104 0.00129 0.00964 0.01087 1.98283 A4 1.84737 -0.00032 -0.00269 -0.01519 -0.01806 1.82931 A5 1.95868 0.00061 -0.00043 0.00540 0.00499 1.96367 A6 1.87799 0.00097 0.00334 0.01422 0.01741 1.89540 A7 2.06987 0.00221 -0.00018 0.00885 0.00862 2.07849 A8 2.13664 -0.00427 0.00002 -0.01568 -0.01571 2.12093 A9 2.07659 0.00206 0.00016 0.00706 0.00717 2.08377 A10 1.99048 0.00030 0.00053 0.00344 0.00389 1.99437 A11 1.85405 -0.00154 -0.00169 -0.01573 -0.01743 1.83663 A12 1.92290 0.00036 0.00086 0.00686 0.00766 1.93057 A13 1.91055 0.00042 -0.00061 -0.00176 -0.00240 1.90815 A14 1.94821 0.00018 0.00093 0.00608 0.00691 1.95512 A15 1.82805 0.00019 -0.00019 -0.00051 -0.00068 1.82738 A16 2.09508 -0.00283 0.00020 -0.01207 -0.01188 2.08320 A17 1.80356 0.00078 -0.00002 -0.00065 -0.00071 1.80285 A18 1.83817 0.00118 0.00021 0.00619 0.00642 1.84459 A19 1.96281 0.00077 -0.00036 0.00067 0.00026 1.96307 A20 1.96861 0.00078 -0.00033 0.00433 0.00402 1.97263 A21 1.75867 -0.00028 0.00038 0.00397 0.00434 1.76301 A22 1.90664 -0.00010 -0.00003 -0.00011 -0.00015 1.90649 A23 1.94397 -0.00002 -0.00006 0.00054 0.00047 1.94444 A24 1.95238 -0.00013 0.00030 -0.00134 -0.00104 1.95135 A25 1.87649 0.00031 -0.00028 0.00310 0.00282 1.87931 A26 1.87946 0.00006 0.00004 0.00006 0.00011 1.87957 A27 1.90225 -0.00010 0.00000 -0.00207 -0.00207 1.90018 D1 2.49779 0.00119 -0.02361 -0.03551 -0.05924 2.43855 D2 -0.62939 0.00081 -0.02130 -0.05402 -0.07538 -0.70476 D3 -1.78372 -0.00062 -0.02731 -0.06135 -0.08868 -1.87239 D4 1.37229 -0.00100 -0.02500 -0.07986 -0.10481 1.26748 D5 0.26043 -0.00024 -0.02204 -0.04183 -0.06383 0.19660 D6 -2.86675 -0.00062 -0.01973 -0.06034 -0.07997 -2.94671 D7 2.94584 0.00036 -0.00548 -0.00437 -0.00990 2.93593 D8 -1.23143 0.00000 -0.00710 -0.01537 -0.02252 -1.25395 D9 0.73920 -0.00041 -0.00779 -0.02094 -0.02886 0.71034 D10 -0.20967 0.00068 -0.00771 0.01330 0.00569 -0.20398 D11 1.89625 0.00032 -0.00933 0.00230 -0.00693 1.88932 D12 -2.41631 -0.00009 -0.01002 -0.00327 -0.01327 -2.42958 D13 -0.03877 0.00046 -0.00247 0.02324 0.02071 -0.01805 D14 2.16389 0.00017 -0.00283 0.01491 0.01204 2.17593 D15 -2.28138 0.00052 -0.00236 0.02098 0.01858 -2.26280 D16 3.11730 0.00007 -0.00015 0.00464 0.00452 3.12182 D17 -0.96323 -0.00022 -0.00051 -0.00369 -0.00415 -0.96738 D18 0.87468 0.00013 -0.00004 0.00238 0.00239 0.87707 D19 -3.10455 -0.00028 0.00174 -0.00624 -0.00449 -3.10904 D20 -1.03424 0.00003 0.00134 -0.00216 -0.00081 -1.03505 D21 1.09946 -0.00021 0.00152 -0.00541 -0.00389 1.09557 D22 1.05231 0.00027 0.00194 0.00427 0.00620 1.05852 D23 3.12262 0.00058 0.00154 0.00836 0.00989 3.13251 D24 -1.02687 0.00034 0.00171 0.00510 0.00681 -1.02005 D25 -0.92231 -0.00035 0.00190 -0.00386 -0.00196 -0.92427 D26 1.14799 -0.00005 0.00150 0.00023 0.00172 1.14971 D27 -3.00149 -0.00029 0.00168 -0.00303 -0.00135 -3.00284 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.206004 0.001800 NO RMS Displacement 0.038495 0.001200 NO Predicted change in Energy=-2.123070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006124 -0.010586 0.018350 2 6 0 0.025588 -0.002533 1.475499 3 6 0 1.312971 -0.026202 2.169660 4 1 0 1.250350 0.183919 3.235224 5 1 0 1.703708 -1.047495 2.021105 6 1 0 2.035197 0.623815 1.664769 7 6 0 -1.205841 0.030626 2.253583 8 6 0 -2.541869 0.081371 1.531850 9 1 0 -3.344713 0.134341 2.266271 10 1 0 -2.617015 0.963762 0.894679 11 1 0 -2.707561 -0.808279 0.923319 12 1 0 -1.114204 -0.855016 2.913664 13 1 0 -1.077020 0.850069 2.981218 14 1 0 -0.789116 -0.653534 -0.369340 15 1 0 -0.293045 1.014683 -0.270431 16 1 0 0.974211 -0.228942 -0.429436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457301 0.000000 3 C 2.517188 1.462798 0.000000 4 H 3.454593 2.152078 1.087887 0.000000 5 H 2.822765 2.050785 1.103532 1.787735 0.000000 6 H 2.688922 2.113448 1.095010 1.809923 1.740729 7 C 2.542995 1.457028 2.520851 2.649527 3.111570 8 C 2.965030 2.569445 3.908730 4.158476 4.420252 9 H 4.037606 3.464532 4.661452 4.696374 5.190703 10 H 2.932262 2.873051 4.248576 4.587245 4.897207 11 H 2.969742 2.902452 4.281319 4.689821 4.552104 12 H 3.217303 2.023406 2.670516 2.602672 2.962151 13 H 3.269941 2.051795 2.671803 2.434117 3.500716 14 H 1.093660 2.119192 3.355420 4.225356 3.476148 15 H 1.106378 2.045611 3.101093 3.919420 3.672974 16 H 1.088754 2.140075 2.628909 3.698167 2.684650 6 7 8 9 10 6 H 0.000000 7 C 3.347073 0.000000 8 C 4.611013 1.519356 0.000000 9 H 5.435514 2.141423 1.089376 0.000000 10 H 4.727756 2.169971 1.090985 1.760326 0.000000 11 H 5.009430 2.174517 1.090523 1.760118 1.774584 12 H 3.696675 1.108362 2.196464 2.524503 3.105268 13 H 3.386756 1.103419 2.199397 2.483113 2.595796 14 H 3.707555 2.742528 2.688262 3.754767 2.748564 15 H 3.052620 2.858708 3.029273 4.064792 2.600175 16 H 2.497715 3.466784 4.038038 5.104108 4.009080 11 12 13 14 15 11 H 0.000000 12 H 2.549989 0.000000 13 H 3.105435 1.706827 0.000000 14 H 2.318479 3.305207 3.683741 0.000000 15 H 3.252402 3.782663 3.348870 1.743220 0.000000 16 H 3.964974 3.991210 4.123636 1.814721 1.782645 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.512907 1.454782 -0.013594 2 6 0 0.523369 -0.002433 -0.001731 3 6 0 1.806690 -0.704279 0.014925 4 1 0 1.731374 -1.768946 0.225424 5 1 0 2.228883 -0.560491 -0.994462 6 1 0 2.512036 -0.202129 0.685282 7 6 0 -0.713150 -0.773113 -0.003956 8 6 0 -2.045742 -0.043343 0.004925 9 1 0 -2.854213 -0.772858 0.035315 10 1 0 -2.143593 0.596373 0.883238 11 1 0 -2.180917 0.564028 -0.890658 12 1 0 -0.598856 -1.435845 -0.884972 13 1 0 -0.613430 -1.499536 0.820605 14 1 0 -0.260273 1.845645 -0.681060 15 1 0 0.184745 1.747787 1.001557 16 1 0 1.489801 1.896289 -0.203682 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9076941 3.5305833 2.5936747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.7874418752 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= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000807 0.001063 -0.007601 Ang= 0.88 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536672624 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.78800777D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267925931 words. Actual scratch disk usage= 245522859 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2956795121D-01 E2= -0.8544936184D-01 alpha-beta T2 = 0.1876482166D+00 E2= -0.5848394649D+00 beta-beta T2 = 0.2956795121D-01 E2= -0.8544936184D-01 ANorm= 0.1116594877D+01 E2 = -0.7557381886D+00 EUMP2 = -0.19629241081216D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.30D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.18D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=2.09D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.12D-06 Max=4.91D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.99D-07 Max=9.88D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.97D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.23D-08 Max=8.56D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-08 Max=2.99D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.64D-09 Max=5.48D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.39D-09 Max=2.11D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-10 Max=5.07D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.16D-11 Max=4.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.001279611 -0.001878743 0.000163680 2 6 0.001605957 0.001730396 -0.000506250 3 6 -0.000666084 0.000318059 0.000020821 4 1 -0.000136339 -0.000285160 -0.000053806 5 1 0.000236622 -0.000297960 -0.000305926 6 1 -0.000133739 -0.000093323 0.000027611 7 6 -0.000410632 -0.000424303 -0.000034293 8 6 0.000008709 0.000185962 0.000203527 9 1 -0.000096881 -0.000131343 -0.000146755 10 1 -0.000004132 -0.000084632 -0.000047304 11 1 -0.000047220 -0.000035476 0.000039549 12 1 -0.000292061 0.000111921 0.000259556 13 1 0.000024047 0.000060811 -0.000251348 14 1 -0.000136910 0.000646456 -0.000086187 15 1 -0.000562137 0.000054663 0.000764502 16 1 -0.000668811 0.000122674 -0.000047377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878743 RMS 0.000549064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456822 RMS 0.000358238 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.33D-04 DEPred=-2.12D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.1913D-01 6.2579D-01 Trust test= 1.10D+00 RLast= 2.09D-01 DXMaxT set to 4.19D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00526 0.01118 0.01322 0.01733 Eigenvalues --- 0.03618 0.05176 0.05498 0.05857 0.06490 Eigenvalues --- 0.07565 0.08130 0.08611 0.11012 0.13802 Eigenvalues --- 0.15770 0.15982 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16231 0.16468 0.20331 0.23013 Eigenvalues --- 0.24726 0.26043 0.30408 0.30561 0.31344 Eigenvalues --- 0.32716 0.33448 0.33495 0.33752 0.34045 Eigenvalues --- 0.34439 0.34809 0.34871 0.35091 0.36676 Eigenvalues --- 0.39233 0.40702 RFO step: Lambda=-8.41835257D-05 EMin= 2.07970235D-03 Quartic linear search produced a step of 0.13334. Iteration 1 RMS(Cart)= 0.01341257 RMS(Int)= 0.00008694 Iteration 2 RMS(Cart)= 0.00009599 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75390 -0.00079 -0.00060 -0.00245 -0.00305 2.75085 R2 2.06672 -0.00025 0.00078 -0.00084 -0.00007 2.06665 R3 2.09075 0.00000 0.00046 -0.00143 -0.00097 2.08978 R4 2.05745 -0.00060 -0.00030 -0.00189 -0.00219 2.05526 R5 2.76429 -0.00076 -0.00059 -0.00281 -0.00340 2.76089 R6 2.75338 0.00070 -0.00054 0.00202 0.00148 2.75486 R7 2.05581 -0.00010 0.00006 -0.00037 -0.00031 2.05550 R8 2.08537 0.00040 0.00042 0.00112 0.00154 2.08691 R9 2.06927 -0.00016 -0.00004 -0.00044 -0.00048 2.06879 R10 2.87117 0.00010 -0.00019 0.00023 0.00004 2.87121 R11 2.09450 0.00004 0.00008 -0.00025 -0.00017 2.09433 R12 2.08516 -0.00012 -0.00017 0.00011 -0.00005 2.08511 R13 2.05862 -0.00003 0.00000 -0.00011 -0.00011 2.05851 R14 2.06166 -0.00004 -0.00003 -0.00009 -0.00012 2.06154 R15 2.06079 0.00001 0.00008 -0.00006 0.00002 2.06081 A1 1.94702 0.00026 -0.00178 0.00014 -0.00167 1.94535 A2 1.83328 -0.00146 -0.00044 -0.00777 -0.00823 1.82505 A3 1.98283 0.00080 0.00145 0.00592 0.00736 1.99019 A4 1.82931 -0.00014 -0.00241 -0.00359 -0.00606 1.82325 A5 1.96367 -0.00011 0.00067 0.00120 0.00185 1.96553 A6 1.89540 0.00047 0.00232 0.00272 0.00504 1.90045 A7 2.07849 0.00059 0.00115 0.00178 0.00292 2.08141 A8 2.12093 -0.00103 -0.00209 -0.00354 -0.00565 2.11528 A9 2.08377 0.00044 0.00096 0.00177 0.00272 2.08649 A10 1.99437 -0.00009 0.00052 -0.00157 -0.00106 1.99331 A11 1.83663 -0.00008 -0.00232 -0.00016 -0.00249 1.83414 A12 1.93057 -0.00002 0.00102 -0.00019 0.00082 1.93139 A13 1.90815 0.00007 -0.00032 0.00103 0.00071 1.90885 A14 1.95512 0.00018 0.00092 0.00142 0.00233 1.95745 A15 1.82738 -0.00007 -0.00009 -0.00051 -0.00060 1.82678 A16 2.08320 -0.00012 -0.00158 -0.00073 -0.00231 2.08088 A17 1.80285 0.00040 -0.00009 0.00495 0.00485 1.80769 A18 1.84459 -0.00012 0.00086 -0.00222 -0.00136 1.84322 A19 1.96307 -0.00025 0.00003 -0.00060 -0.00057 1.96250 A20 1.97263 0.00012 0.00054 -0.00070 -0.00017 1.97246 A21 1.76301 0.00000 0.00058 -0.00031 0.00027 1.76328 A22 1.90649 0.00024 -0.00002 0.00177 0.00175 1.90825 A23 1.94444 0.00004 0.00006 0.00032 0.00038 1.94482 A24 1.95135 -0.00006 -0.00014 -0.00065 -0.00079 1.95056 A25 1.87931 -0.00005 0.00038 0.00023 0.00060 1.87992 A26 1.87957 -0.00015 0.00001 -0.00108 -0.00106 1.87851 A27 1.90018 -0.00003 -0.00028 -0.00061 -0.00089 1.89929 D1 2.43855 0.00048 -0.00790 0.01487 0.00695 2.44549 D2 -0.70476 0.00061 -0.01005 0.02212 0.01205 -0.69272 D3 -1.87239 -0.00036 -0.01182 0.00651 -0.00529 -1.87768 D4 1.26748 -0.00022 -0.01398 0.01376 -0.00019 1.26730 D5 0.19660 -0.00028 -0.00851 0.00805 -0.00047 0.19613 D6 -2.94671 -0.00014 -0.01066 0.01530 0.00463 -2.94208 D7 2.93593 0.00030 -0.00132 0.02373 0.02241 2.95834 D8 -1.25395 0.00028 -0.00300 0.02399 0.02099 -1.23296 D9 0.71034 0.00015 -0.00385 0.02323 0.01938 0.72971 D10 -0.20398 0.00016 0.00076 0.01664 0.01740 -0.18658 D11 1.88932 0.00015 -0.00092 0.01691 0.01599 1.90531 D12 -2.42958 0.00001 -0.00177 0.01614 0.01437 -2.41521 D13 -0.01805 0.00011 0.00276 0.00632 0.00908 -0.00897 D14 2.17593 0.00003 0.00161 0.00928 0.01089 2.18682 D15 -2.26280 0.00014 0.00248 0.00999 0.01247 -2.25033 D16 3.12182 0.00024 0.00060 0.01359 0.01420 3.13602 D17 -0.96738 0.00017 -0.00055 0.01655 0.01600 -0.95138 D18 0.87707 0.00028 0.00032 0.01726 0.01758 0.89465 D19 -3.10904 0.00007 -0.00060 0.00101 0.00041 -3.10863 D20 -1.03505 0.00019 -0.00011 0.00263 0.00252 -1.03253 D21 1.09557 0.00014 -0.00052 0.00160 0.00108 1.09666 D22 1.05852 -0.00016 0.00083 -0.00483 -0.00401 1.05451 D23 3.13251 -0.00005 0.00132 -0.00322 -0.00190 3.13061 D24 -1.02005 -0.00010 0.00091 -0.00424 -0.00334 -1.02339 D25 -0.92427 -0.00009 -0.00026 -0.00360 -0.00386 -0.92814 D26 1.14971 0.00003 0.00023 -0.00199 -0.00176 1.14796 D27 -3.00284 -0.00002 -0.00018 -0.00301 -0.00319 -3.00604 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.044575 0.001800 NO RMS Displacement 0.013416 0.001200 NO Predicted change in Energy=-4.526624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003773 -0.008934 0.022674 2 6 0 0.028993 0.000927 1.478109 3 6 0 1.315313 -0.030084 2.170160 4 1 0 1.251359 0.160331 3.239177 5 1 0 1.707523 -1.048712 2.002391 6 1 0 2.035911 0.629313 1.675766 7 6 0 -1.204359 0.036898 2.254485 8 6 0 -2.537822 0.076401 1.527278 9 1 0 -3.344847 0.133744 2.256688 10 1 0 -2.612939 0.951150 0.879758 11 1 0 -2.697867 -0.820154 0.927410 12 1 0 -1.114557 -0.840053 2.926166 13 1 0 -1.079517 0.865898 2.971875 14 1 0 -0.802024 -0.642051 -0.359255 15 1 0 -0.295627 1.018155 -0.257291 16 1 0 0.964448 -0.232828 -0.435409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455687 0.000000 3 C 2.516402 1.460998 0.000000 4 H 3.454129 2.149639 1.087724 0.000000 5 H 2.811260 2.047944 1.104345 1.788717 0.000000 6 H 2.696230 2.112263 1.094757 1.811000 1.740773 7 C 2.538241 1.457811 2.521973 2.648661 3.117877 8 C 2.954796 2.568395 3.907849 4.158790 4.417529 9 H 4.027956 3.465057 4.663842 4.700117 5.195124 10 H 2.916082 2.870671 4.249602 4.596200 4.891436 11 H 2.962345 2.900553 4.274839 4.679957 4.540406 12 H 3.220510 2.027763 2.670555 2.587722 2.976749 13 H 3.261385 2.051415 2.679690 2.449951 3.517559 14 H 1.093625 2.116582 3.354931 4.220060 3.469953 15 H 1.105863 2.037583 3.096200 3.918458 3.659332 16 H 1.087596 2.142725 2.636893 3.706680 2.675948 6 7 8 9 10 6 H 0.000000 7 C 3.344432 0.000000 8 C 4.609425 1.519379 0.000000 9 H 5.434668 2.142678 1.089319 0.000000 10 H 4.727474 2.170214 1.090922 1.760619 0.000000 11 H 5.006960 2.173990 1.090535 1.759399 1.773979 12 H 3.694318 1.108271 2.196010 2.524020 3.105051 13 H 3.382568 1.103392 2.199276 2.485812 2.595304 14 H 3.716390 2.730290 2.662363 3.729741 2.711615 15 H 3.053519 2.845642 3.016459 4.049693 2.582112 16 H 2.519599 3.465835 4.026619 5.094289 3.991136 11 12 13 14 15 11 H 0.000000 12 H 2.549959 0.000000 13 H 3.105102 1.706923 0.000000 14 H 2.298140 3.306187 3.667061 0.000000 15 H 3.248639 3.775975 3.326436 1.738712 0.000000 16 H 3.951554 3.998897 4.122448 1.814851 1.784509 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.503637 1.452951 -0.012558 2 6 0 0.525591 -0.002503 0.001473 3 6 0 1.810853 -0.697147 0.010793 4 1 0 1.739029 -1.765574 0.201706 5 1 0 2.233863 -0.532599 -0.995966 6 1 0 2.512296 -0.202580 0.690407 7 6 0 -0.709860 -0.776370 0.002148 8 6 0 -2.042427 -0.046458 -0.000186 9 1 0 -2.852292 -0.774144 0.034566 10 1 0 -2.142504 0.603312 0.870386 11 1 0 -2.174215 0.551564 -0.902555 12 1 0 -0.595088 -1.450335 -0.870127 13 1 0 -0.611466 -1.492006 0.836209 14 1 0 -0.281976 1.834935 -0.670522 15 1 0 0.174050 1.735974 1.004401 16 1 0 1.471540 1.908610 -0.208526 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9313998 3.5350696 2.5983726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.9091067547 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= 201 RedAO= T EigKep= 1.73D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000053 0.000011 -0.001851 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536614288 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.78754530D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267895286 words. Actual scratch disk usage= 245492214 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2957476746D-01 E2= -0.8548794555D-01 alpha-beta T2 = 0.1876147654D+00 E2= -0.5848750414D+00 beta-beta T2 = 0.2957476746D-01 E2= -0.8548794555D-01 ANorm= 0.1116586002D+01 E2 = -0.7558509325D+00 EUMP2 = -0.19629246522038D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.30D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.24D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.84D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.12D-06 Max=4.80D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.99D-07 Max=9.47D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.98D-07 Max=3.35D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.31D-08 Max=9.03D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.76D-08 Max=3.02D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.66D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.39D-09 Max=2.15D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-10 Max=5.19D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.16D-11 Max=4.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000093822 -0.001472572 0.000013909 2 6 0.000493198 0.000378943 -0.000529887 3 6 -0.000328291 -0.000488153 0.000539721 4 1 0.000126506 0.000023680 -0.000012186 5 1 0.000179549 0.000203595 -0.000117958 6 1 0.000057751 0.000072486 -0.000061157 7 6 -0.000328287 -0.000604136 0.000169723 8 6 -0.000057500 0.000241972 0.000177004 9 1 -0.000020355 -0.000029025 -0.000032770 10 1 -0.000102994 -0.000000902 0.000004630 11 1 -0.000046845 -0.000097347 0.000059747 12 1 -0.000102482 0.000299425 0.000050708 13 1 0.000069171 0.000235615 -0.000121091 14 1 0.000164668 0.000354998 -0.000168349 15 1 -0.000272903 0.000632557 0.000088399 16 1 0.000074992 0.000248865 -0.000060442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472572 RMS 0.000327072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663687 RMS 0.000217447 Search for a local minimum. Step number 7 out of a maximum of 79 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 7 DE= -5.44D-05 DEPred=-4.53D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 7.0489D-01 1.8583D-01 Trust test= 1.20D+00 RLast= 6.19D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00207 0.00526 0.00745 0.01290 0.01881 Eigenvalues --- 0.03533 0.05180 0.05522 0.05846 0.06897 Eigenvalues --- 0.07296 0.08151 0.08544 0.10998 0.13729 Eigenvalues --- 0.15866 0.15984 0.15988 0.16000 0.16000 Eigenvalues --- 0.16054 0.16222 0.16679 0.19144 0.23221 Eigenvalues --- 0.25898 0.28070 0.29963 0.30555 0.31980 Eigenvalues --- 0.32709 0.33440 0.33625 0.33805 0.34343 Eigenvalues --- 0.34493 0.34817 0.34871 0.35127 0.36634 Eigenvalues --- 0.39292 0.44632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.33521766D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25177 -0.25177 Iteration 1 RMS(Cart)= 0.01207033 RMS(Int)= 0.00007960 Iteration 2 RMS(Cart)= 0.00009006 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75085 0.00013 -0.00077 -0.00039 -0.00116 2.74969 R2 2.06665 -0.00027 -0.00002 -0.00035 -0.00036 2.06629 R3 2.08978 0.00064 -0.00025 0.00215 0.00191 2.09168 R4 2.05526 0.00004 -0.00055 -0.00025 -0.00080 2.05445 R5 2.76089 0.00020 -0.00086 -0.00040 -0.00125 2.75963 R6 2.75486 0.00066 0.00037 0.00188 0.00225 2.75711 R7 2.05550 -0.00002 -0.00008 -0.00006 -0.00014 2.05536 R8 2.08691 -0.00011 0.00039 0.00003 0.00041 2.08732 R9 2.06879 0.00011 -0.00012 0.00033 0.00021 2.06900 R10 2.87121 0.00010 0.00001 0.00022 0.00023 2.87144 R11 2.09433 -0.00021 -0.00004 -0.00097 -0.00102 2.09331 R12 2.08511 0.00011 -0.00001 0.00049 0.00048 2.08559 R13 2.05851 -0.00001 -0.00003 -0.00004 -0.00007 2.05845 R14 2.06154 0.00000 -0.00003 0.00001 -0.00002 2.06152 R15 2.06081 0.00005 0.00001 0.00020 0.00021 2.06102 A1 1.94535 0.00051 -0.00042 0.00189 0.00145 1.94680 A2 1.82505 -0.00055 -0.00207 -0.00448 -0.00655 1.81849 A3 1.99019 0.00008 0.00185 0.00237 0.00422 1.99441 A4 1.82325 -0.00009 -0.00152 -0.00380 -0.00534 1.81791 A5 1.96553 -0.00006 0.00047 0.00166 0.00210 1.96763 A6 1.90045 0.00005 0.00127 0.00126 0.00254 1.90298 A7 2.08141 0.00006 0.00074 0.00108 0.00181 2.08322 A8 2.11528 0.00036 -0.00142 -0.00002 -0.00145 2.11383 A9 2.08649 -0.00042 0.00069 -0.00104 -0.00037 2.08612 A10 1.99331 0.00020 -0.00027 0.00151 0.00124 1.99455 A11 1.83414 0.00019 -0.00063 -0.00021 -0.00083 1.83330 A12 1.93139 -0.00015 0.00021 -0.00073 -0.00052 1.93086 A13 1.90885 -0.00002 0.00018 0.00101 0.00119 1.91004 A14 1.95745 -0.00007 0.00059 -0.00010 0.00049 1.95795 A15 1.82678 -0.00015 -0.00015 -0.00174 -0.00189 1.82489 A16 2.08088 0.00063 -0.00058 0.00218 0.00159 2.08247 A17 1.80769 -0.00004 0.00122 0.00309 0.00431 1.81201 A18 1.84322 -0.00039 -0.00034 -0.00360 -0.00394 1.83928 A19 1.96250 -0.00023 -0.00014 0.00021 0.00006 1.96255 A20 1.97246 -0.00014 -0.00004 -0.00200 -0.00205 1.97041 A21 1.76328 0.00009 0.00007 0.00001 0.00009 1.76336 A22 1.90825 0.00001 0.00044 -0.00013 0.00031 1.90856 A23 1.94482 0.00015 0.00010 0.00152 0.00162 1.94644 A24 1.95056 -0.00005 -0.00020 -0.00049 -0.00068 1.94988 A25 1.87992 -0.00007 0.00015 -0.00026 -0.00011 1.87981 A26 1.87851 -0.00005 -0.00027 -0.00095 -0.00121 1.87729 A27 1.89929 0.00000 -0.00022 0.00021 -0.00001 1.89928 D1 2.44549 0.00019 0.00175 -0.00079 0.00096 2.44645 D2 -0.69272 0.00011 0.00303 -0.01133 -0.00830 -0.70102 D3 -1.87768 0.00001 -0.00133 -0.00675 -0.00807 -1.88575 D4 1.26730 -0.00007 -0.00005 -0.01729 -0.01733 1.24997 D5 0.19613 -0.00025 -0.00012 -0.00684 -0.00697 0.18915 D6 -2.94208 -0.00032 0.00117 -0.01738 -0.01623 -2.95832 D7 2.95834 -0.00006 0.00564 0.00303 0.00867 2.96701 D8 -1.23296 0.00015 0.00529 0.00500 0.01028 -1.22268 D9 0.72971 0.00001 0.00488 0.00255 0.00742 0.73714 D10 -0.18658 0.00002 0.00438 0.01339 0.01778 -0.16880 D11 1.90531 0.00023 0.00403 0.01536 0.01939 1.92470 D12 -2.41521 0.00008 0.00362 0.01291 0.01653 -2.39867 D13 -0.00897 0.00010 0.00229 0.01443 0.01671 0.00775 D14 2.18682 0.00020 0.00274 0.01892 0.02166 2.20848 D15 -2.25033 0.00016 0.00314 0.01885 0.02198 -2.22835 D16 3.13602 0.00003 0.00357 0.00386 0.00743 -3.13973 D17 -0.95138 0.00013 0.00403 0.00834 0.01238 -0.93900 D18 0.89465 0.00008 0.00443 0.00828 0.01271 0.90736 D19 -3.10863 0.00011 0.00010 0.00414 0.00424 -3.10438 D20 -1.03253 0.00012 0.00063 0.00468 0.00532 -1.02722 D21 1.09666 0.00019 0.00027 0.00570 0.00598 1.10263 D22 1.05451 -0.00015 -0.00101 -0.00222 -0.00323 1.05128 D23 3.13061 -0.00014 -0.00048 -0.00168 -0.00216 3.12845 D24 -1.02339 -0.00007 -0.00084 -0.00066 -0.00150 -1.02489 D25 -0.92814 -0.00003 -0.00097 -0.00110 -0.00207 -0.93021 D26 1.14796 -0.00001 -0.00044 -0.00056 -0.00100 1.14695 D27 -3.00604 0.00005 -0.00080 0.00046 -0.00034 -3.00638 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.037746 0.001800 NO RMS Displacement 0.012068 0.001200 NO Predicted change in Energy=-2.045060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005644 -0.006901 0.022927 2 6 0 0.031105 -0.003384 1.477772 3 6 0 1.315725 -0.036837 2.171467 4 1 0 1.250329 0.140356 3.242591 5 1 0 1.712965 -1.051453 1.990322 6 1 0 2.034268 0.630924 1.685125 7 6 0 -1.203925 0.040306 2.253322 8 6 0 -2.538023 0.072535 1.526674 9 1 0 -3.344522 0.141445 2.255612 10 1 0 -2.613139 0.937403 0.866031 11 1 0 -2.700479 -0.832921 0.940788 12 1 0 -1.116577 -0.825319 2.938986 13 1 0 -1.077986 0.880910 2.957283 14 1 0 -0.799996 -0.637440 -0.363030 15 1 0 -0.303182 1.021544 -0.245572 16 1 0 0.965559 -0.221168 -0.440314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455073 0.000000 3 C 2.516631 1.460335 0.000000 4 H 3.455020 2.149826 1.087650 0.000000 5 H 2.806542 2.046902 1.104562 1.789586 0.000000 6 H 2.699081 2.111398 1.094869 1.811330 1.739762 7 C 2.537706 1.459002 2.522159 2.648023 3.125597 8 C 2.955978 2.570715 3.908848 4.159398 4.421450 9 H 4.028709 3.467112 4.664414 4.699658 5.203033 10 H 2.908704 2.872514 4.253149 4.605400 4.892316 11 H 2.974539 2.904830 4.275303 4.674874 4.541780 12 H 3.229952 2.031723 2.669622 2.574286 2.992893 13 H 3.251601 2.049637 2.681346 2.459852 3.529653 14 H 1.093434 2.116910 3.355692 4.220107 3.467657 15 H 1.106871 2.032767 3.095659 3.918823 3.655323 16 H 1.087170 2.144688 2.641589 3.711547 2.675066 6 7 8 9 10 6 H 0.000000 7 C 3.340295 0.000000 8 C 4.608986 1.519498 0.000000 9 H 5.431061 2.142986 1.089284 0.000000 10 H 4.728978 2.171461 1.090911 1.760513 0.000000 11 H 5.011458 2.173694 1.090644 1.758675 1.774052 12 H 3.690614 1.107732 2.195741 2.522968 3.105483 13 H 3.371499 1.103646 2.198140 2.485223 2.594845 14 H 3.719776 2.732727 2.663791 3.733437 2.697815 15 H 3.056771 2.831720 3.005992 4.034878 2.564886 16 H 2.526992 3.468531 4.028696 5.096695 3.981947 11 12 13 14 15 11 H 0.000000 12 H 2.549823 0.000000 13 H 3.104182 1.706763 0.000000 14 H 2.313005 3.322473 3.661576 0.000000 15 H 3.254769 3.770135 3.298239 1.735756 0.000000 16 H 3.965037 4.014966 4.115133 1.815610 1.786606 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.504024 1.452908 -0.011301 2 6 0 0.527236 -0.001944 -0.001229 3 6 0 1.811260 -0.697489 0.007712 4 1 0 1.738863 -1.767805 0.187051 5 1 0 2.239867 -0.520947 -0.994879 6 1 0 2.509578 -0.209436 0.695385 7 6 0 -0.709688 -0.775656 0.007421 8 6 0 -2.043081 -0.047097 -0.004400 9 1 0 -2.852386 -0.774671 0.042491 10 1 0 -2.143866 0.617109 0.855112 11 1 0 -2.176677 0.535370 -0.916753 12 1 0 -0.596689 -1.464902 -0.852371 13 1 0 -0.610764 -1.476409 0.854296 14 1 0 -0.281220 1.837413 -0.667917 15 1 0 0.164021 1.725943 1.006055 16 1 0 1.470768 1.913999 -0.197693 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9344583 3.5328131 2.5973291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8965897890 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= 201 RedAO= T EigKep= 1.73D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 0.000167 -0.000157 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536594571 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.76561692D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267895286 words. Actual scratch disk usage= 245492214 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958119166D-01 E2= -0.8549873794D-01 alpha-beta T2 = 0.1876393961D+00 E2= -0.5849004957D+00 beta-beta T2 = 0.2958119166D-01 E2= -0.8549873794D-01 ANorm= 0.1116602785D+01 E2 = -0.7558979716D+00 EUMP2 = -0.19629249254275D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.30D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.26D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.24D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.11D-06 Max=4.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.96D-07 Max=9.24D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.96D-07 Max=3.34D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.23D-08 Max=8.83D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-08 Max=3.00D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.61D-09 Max=5.26D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=2.12D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-10 Max=5.25D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.17D-11 Max=4.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000499041 -0.000467991 -0.000004787 2 6 -0.000416838 0.000973097 -0.000268919 3 6 -0.000021819 -0.001151093 0.000409777 4 1 0.000090794 0.000136076 -0.000035373 5 1 0.000204277 0.000314258 0.000057876 6 1 0.000035133 0.000149759 -0.000080781 7 6 -0.000100697 -0.001009824 0.000095741 8 6 0.000044878 0.000054069 -0.000021996 9 1 0.000022162 0.000033904 0.000061520 10 1 -0.000064092 0.000022288 0.000037749 11 1 0.000039398 -0.000056210 -0.000018217 12 1 -0.000075044 0.000314498 0.000070541 13 1 0.000220042 0.000307039 -0.000089551 14 1 0.000150816 -0.000035086 -0.000114411 15 1 0.000129019 0.000282466 -0.000059821 16 1 0.000241011 0.000132750 -0.000039348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151093 RMS 0.000319245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491231 RMS 0.000168058 Search for a local minimum. Step number 8 out of a maximum of 79 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 7 8 DE= -2.73D-05 DEPred=-2.05D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 7.0489D-01 1.8566D-01 Trust test= 1.34D+00 RLast= 6.19D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00214 0.00415 0.00535 0.01289 0.02090 Eigenvalues --- 0.03345 0.05176 0.05510 0.05858 0.07039 Eigenvalues --- 0.08018 0.08305 0.08571 0.11098 0.13657 Eigenvalues --- 0.15906 0.15985 0.15991 0.16000 0.16010 Eigenvalues --- 0.16205 0.16422 0.17075 0.19100 0.23169 Eigenvalues --- 0.25921 0.28212 0.30202 0.30647 0.31707 Eigenvalues --- 0.32761 0.33439 0.33629 0.33715 0.34408 Eigenvalues --- 0.34795 0.34869 0.35072 0.35888 0.37226 Eigenvalues --- 0.39783 0.42699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.26796833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41619 -0.28572 -0.13048 Iteration 1 RMS(Cart)= 0.01449711 RMS(Int)= 0.00011172 Iteration 2 RMS(Cart)= 0.00012368 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74969 0.00022 -0.00088 -0.00014 -0.00102 2.74867 R2 2.06629 -0.00005 -0.00016 -0.00035 -0.00051 2.06578 R3 2.09168 0.00024 0.00067 0.00096 0.00163 2.09331 R4 2.05445 0.00020 -0.00062 0.00053 -0.00009 2.05436 R5 2.75963 0.00045 -0.00097 0.00078 -0.00018 2.75945 R6 2.75711 -0.00001 0.00113 -0.00033 0.00080 2.75791 R7 2.05536 -0.00002 -0.00010 -0.00011 -0.00020 2.05516 R8 2.08732 -0.00022 0.00037 -0.00080 -0.00043 2.08689 R9 2.06900 0.00015 0.00003 0.00070 0.00072 2.06972 R10 2.87144 -0.00006 0.00010 -0.00048 -0.00038 2.87106 R11 2.09331 -0.00021 -0.00045 -0.00098 -0.00143 2.09189 R12 2.08559 0.00020 0.00019 0.00099 0.00118 2.08677 R13 2.05845 0.00003 -0.00004 0.00008 0.00004 2.05849 R14 2.06152 0.00000 -0.00002 -0.00001 -0.00003 2.06149 R15 2.06102 0.00005 0.00009 0.00018 0.00027 2.06129 A1 1.94680 0.00030 0.00039 0.00295 0.00332 1.95012 A2 1.81849 -0.00003 -0.00380 -0.00230 -0.00610 1.81239 A3 1.99441 -0.00018 0.00272 -0.00096 0.00174 1.99615 A4 1.81791 0.00008 -0.00301 0.00151 -0.00151 1.81640 A5 1.96763 -0.00003 0.00112 0.00087 0.00196 1.96959 A6 1.90298 -0.00012 0.00171 -0.00232 -0.00060 1.90238 A7 2.08322 -0.00010 0.00113 0.00000 0.00113 2.08434 A8 2.11383 0.00049 -0.00134 0.00116 -0.00019 2.11365 A9 2.08612 -0.00039 0.00020 -0.00116 -0.00097 2.08515 A10 1.99455 0.00008 0.00038 0.00019 0.00056 1.99511 A11 1.83330 0.00046 -0.00067 0.00412 0.00344 1.83675 A12 1.93086 -0.00024 -0.00011 -0.00284 -0.00296 1.92791 A13 1.91004 -0.00007 0.00059 0.00172 0.00230 1.91234 A14 1.95795 -0.00007 0.00051 -0.00167 -0.00117 1.95678 A15 1.82489 -0.00014 -0.00087 -0.00111 -0.00197 1.82292 A16 2.08247 0.00024 0.00036 0.00009 0.00043 2.08290 A17 1.81201 0.00008 0.00243 0.00362 0.00604 1.81805 A18 1.83928 -0.00035 -0.00182 -0.00479 -0.00662 1.83266 A19 1.96255 -0.00011 -0.00005 0.00162 0.00154 1.96410 A20 1.97041 0.00007 -0.00087 -0.00050 -0.00139 1.96902 A21 1.76336 0.00002 0.00007 -0.00001 0.00008 1.76344 A22 1.90856 -0.00010 0.00036 -0.00079 -0.00044 1.90813 A23 1.94644 0.00009 0.00072 0.00072 0.00145 1.94789 A24 1.94988 -0.00006 -0.00039 -0.00049 -0.00088 1.94900 A25 1.87981 -0.00002 0.00003 -0.00013 -0.00009 1.87972 A26 1.87729 0.00007 -0.00064 0.00046 -0.00019 1.87710 A27 1.89928 0.00002 -0.00012 0.00024 0.00012 1.89940 D1 2.44645 -0.00010 0.00131 0.00772 0.00903 2.45549 D2 -0.70102 -0.00005 -0.00188 0.00691 0.00503 -0.69599 D3 -1.88575 0.00010 -0.00405 0.00953 0.00549 -1.88026 D4 1.24997 0.00015 -0.00724 0.00871 0.00148 1.25144 D5 0.18915 -0.00016 -0.00296 0.00467 0.00169 0.19085 D6 -2.95832 -0.00011 -0.00615 0.00385 -0.00231 -2.96063 D7 2.96701 -0.00012 0.00653 0.00480 0.01132 2.97833 D8 -1.22268 0.00014 0.00702 0.00981 0.01682 -1.20586 D9 0.73714 0.00011 0.00562 0.00939 0.01500 0.75214 D10 -0.16880 -0.00017 0.00967 0.00559 0.01526 -0.15354 D11 1.92470 0.00009 0.01015 0.01060 0.02076 1.94546 D12 -2.39867 0.00006 0.00876 0.01018 0.01894 -2.37974 D13 0.00775 0.00004 0.00814 0.00940 0.01754 0.02529 D14 2.20848 0.00014 0.01043 0.01482 0.02526 2.23374 D15 -2.22835 0.00007 0.01078 0.01449 0.02525 -2.20309 D16 -3.13973 0.00009 0.00495 0.00859 0.01354 -3.12620 D17 -0.93900 0.00019 0.00724 0.01400 0.02126 -0.91774 D18 0.90736 0.00012 0.00758 0.01368 0.02125 0.92861 D19 -3.10438 0.00014 0.00182 0.00205 0.00387 -3.10051 D20 -1.02722 0.00011 0.00254 0.00183 0.00437 -1.02285 D21 1.10263 0.00016 0.00263 0.00231 0.00494 1.10757 D22 1.05128 -0.00008 -0.00187 -0.00465 -0.00652 1.04476 D23 3.12845 -0.00011 -0.00115 -0.00487 -0.00602 3.12243 D24 -1.02489 -0.00006 -0.00106 -0.00439 -0.00545 -1.03034 D25 -0.93021 -0.00008 -0.00137 -0.00535 -0.00671 -0.93692 D26 1.14695 -0.00011 -0.00065 -0.00557 -0.00622 1.14074 D27 -3.00638 -0.00006 -0.00056 -0.00509 -0.00565 -3.01203 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.044003 0.001800 NO RMS Displacement 0.014496 0.001200 NO Predicted change in Energy=-1.541884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006103 -0.003545 0.022854 2 6 0 0.031313 -0.005416 1.477167 3 6 0 1.314835 -0.045339 2.172345 4 1 0 1.247967 0.117071 3.245610 5 1 0 1.720378 -1.053448 1.975356 6 1 0 2.029458 0.634482 1.696181 7 6 0 -1.204019 0.044275 2.252669 8 6 0 -2.538460 0.065351 1.526657 9 1 0 -3.344173 0.144652 2.255438 10 1 0 -2.615608 0.919656 0.852668 11 1 0 -2.700626 -0.849566 0.955300 12 1 0 -1.116949 -0.806333 2.955723 13 1 0 -1.076428 0.899820 2.939093 14 1 0 -0.805841 -0.621951 -0.368716 15 1 0 -0.294419 1.030827 -0.235670 16 1 0 0.964235 -0.220536 -0.442693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454533 0.000000 3 C 2.516910 1.460238 0.000000 4 H 3.455854 2.150032 1.087541 0.000000 5 H 2.802374 2.049270 1.104334 1.790763 0.000000 6 H 2.702049 2.109508 1.095251 1.810848 1.738556 7 C 2.537470 1.459423 2.521728 2.646406 3.135921 8 C 2.956513 2.571223 3.908587 4.158666 4.426144 9 H 4.028740 3.467295 4.663621 4.697760 5.211869 10 H 2.900734 2.872620 4.256894 4.614924 4.894318 11 H 2.985228 2.906617 4.272224 4.665971 4.541735 12 H 3.241517 2.036197 2.665777 2.555296 3.012078 13 H 3.239195 2.045426 2.683164 2.471732 3.544879 14 H 1.093164 2.118544 3.359574 4.222278 3.473133 15 H 1.107733 2.028229 3.089720 3.915765 3.645854 16 H 1.087123 2.145340 2.644246 3.714573 2.666919 6 7 8 9 10 6 H 0.000000 7 C 3.333677 0.000000 8 C 4.606357 1.519299 0.000000 9 H 5.424815 2.142509 1.089305 0.000000 10 H 4.729639 2.172298 1.090894 1.760455 0.000000 11 H 5.012484 2.173004 1.090788 1.758687 1.774234 12 H 3.682699 1.106978 2.196078 2.520972 3.106100 13 H 3.355855 1.104271 2.197465 2.486027 2.592805 14 H 3.725768 2.733873 2.658344 3.730549 2.672749 15 H 3.047876 2.827099 3.012251 4.036326 2.566078 16 H 2.537821 3.469355 4.028516 5.096631 3.974075 11 12 13 14 15 11 H 0.000000 12 H 2.551782 0.000000 13 H 3.103837 1.706716 0.000000 14 H 2.322721 3.344051 3.651110 0.000000 15 H 3.277822 3.773155 3.272280 1.735203 0.000000 16 H 3.972564 4.027867 4.105603 1.816528 1.786890 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.504365 1.452946 -0.009970 2 6 0 0.527560 -0.001379 -0.001907 3 6 0 1.810717 -0.698363 0.002346 4 1 0 1.737328 -1.770495 0.169356 5 1 0 2.247580 -0.508259 -0.993930 6 1 0 2.504607 -0.218776 0.700978 7 6 0 -0.709816 -0.775041 0.014353 8 6 0 -2.043239 -0.047281 -0.010508 9 1 0 -2.852055 -0.774561 0.048368 10 1 0 -2.145865 0.632199 0.836737 11 1 0 -2.176169 0.518466 -0.933589 12 1 0 -0.597428 -1.483575 -0.828706 13 1 0 -0.609767 -1.456188 0.877745 14 1 0 -0.287472 1.841583 -0.655696 15 1 0 0.172304 1.718384 1.012943 16 1 0 1.469419 1.915938 -0.200087 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9344373 3.5326357 2.5972761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8987097587 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= 201 RedAO= T EigKep= 1.74D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000705 -0.000007 0.000034 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536587034 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.75842005D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267895286 words. Actual scratch disk usage= 245492214 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958417431D-01 E2= -0.8550602699D-01 alpha-beta T2 = 0.1876493825D+00 E2= -0.5849137645D+00 beta-beta T2 = 0.2958417431D-01 E2= -0.8550602699D-01 ANorm= 0.1116609928D+01 E2 = -0.7559258185D+00 EUMP2 = -0.19629251285278D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.30D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.29D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=2.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.11D-06 Max=4.65D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.95D-07 Max=9.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.22D-08 Max=8.82D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-08 Max=2.95D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-09 Max=5.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=2.11D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-10 Max=5.26D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.18D-11 Max=4.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000647335 0.000452346 -0.000117403 2 6 -0.000790777 0.000280215 0.000082046 3 6 0.000300274 -0.001022825 0.000108219 4 1 0.000050217 0.000184570 -0.000008728 5 1 0.000050083 0.000308644 0.000151665 6 1 0.000046610 0.000149435 -0.000035380 7 6 0.000081057 -0.000926356 -0.000030071 8 6 -0.000050178 0.000000243 -0.000031280 9 1 -0.000003081 0.000045733 0.000035060 10 1 -0.000030037 0.000029923 0.000054186 11 1 0.000078769 -0.000000805 -0.000014280 12 1 -0.000010703 0.000305300 0.000066464 13 1 0.000187453 0.000310697 -0.000020355 14 1 0.000175618 -0.000233110 0.000001001 15 1 0.000303726 0.000028637 -0.000234979 16 1 0.000258302 0.000087351 -0.000006165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022825 RMS 0.000292280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570710 RMS 0.000174754 Search for a local minimum. Step number 9 out of a maximum of 79 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 7 8 9 DE= -2.03D-05 DEPred=-1.54D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 7.0489D-01 2.1102D-01 Trust test= 1.32D+00 RLast= 7.03D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00215 0.00268 0.00543 0.01321 0.02095 Eigenvalues --- 0.03202 0.05195 0.05512 0.05860 0.06838 Eigenvalues --- 0.08116 0.08300 0.08679 0.11117 0.13571 Eigenvalues --- 0.15888 0.15960 0.15994 0.16008 0.16033 Eigenvalues --- 0.16106 0.16267 0.16703 0.20494 0.23490 Eigenvalues --- 0.26045 0.27535 0.30626 0.30656 0.31437 Eigenvalues --- 0.32780 0.33444 0.33586 0.33748 0.34408 Eigenvalues --- 0.34806 0.34871 0.35091 0.35800 0.37817 Eigenvalues --- 0.40846 0.42323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.01888561D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10502 -1.22450 -0.19970 0.31918 Iteration 1 RMS(Cart)= 0.01590668 RMS(Int)= 0.00014040 Iteration 2 RMS(Cart)= 0.00015397 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74867 0.00036 -0.00002 0.00004 0.00003 2.74870 R2 2.06578 0.00000 -0.00050 0.00005 -0.00045 2.06533 R3 2.09331 0.00000 0.00188 -0.00061 0.00128 2.09459 R4 2.05436 0.00021 0.00070 -0.00052 0.00018 2.05454 R5 2.75945 0.00051 0.00103 0.00018 0.00121 2.76066 R6 2.75791 -0.00019 0.00014 -0.00008 0.00006 2.75797 R7 2.05516 0.00002 -0.00011 0.00001 -0.00010 2.05506 R8 2.08689 -0.00029 -0.00102 -0.00026 -0.00128 2.08561 R9 2.06972 0.00014 0.00093 0.00011 0.00104 2.07076 R10 2.87106 -0.00002 -0.00046 0.00024 -0.00021 2.87084 R11 2.09189 -0.00019 -0.00140 -0.00050 -0.00190 2.08999 R12 2.08677 0.00025 0.00126 0.00064 0.00190 2.08867 R13 2.05849 0.00003 0.00009 0.00003 0.00012 2.05861 R14 2.06149 -0.00001 0.00000 -0.00009 -0.00009 2.06141 R15 2.06129 0.00000 0.00027 -0.00013 0.00015 2.06144 A1 1.95012 0.00004 0.00402 -0.00121 0.00284 1.95296 A2 1.81239 0.00042 -0.00334 0.00049 -0.00284 1.80955 A3 1.99615 -0.00029 -0.00093 0.00064 -0.00030 1.99585 A4 1.81640 0.00012 0.00090 -0.00019 0.00074 1.81714 A5 1.96959 0.00001 0.00132 0.00001 0.00135 1.97094 A6 1.90238 -0.00025 -0.00258 0.00028 -0.00232 1.90006 A7 2.08434 -0.00031 0.00010 -0.00045 -0.00036 2.08398 A8 2.11365 0.00057 0.00177 -0.00024 0.00153 2.11517 A9 2.08515 -0.00027 -0.00189 0.00068 -0.00122 2.08393 A10 1.99511 -0.00001 0.00081 -0.00071 0.00009 1.99520 A11 1.83675 0.00035 0.00470 0.00051 0.00520 1.84195 A12 1.92791 -0.00013 -0.00347 -0.00006 -0.00352 1.92438 A13 1.91234 -0.00005 0.00217 0.00031 0.00246 1.91480 A14 1.95678 -0.00008 -0.00209 -0.00020 -0.00230 1.95448 A15 1.82292 -0.00005 -0.00176 0.00029 -0.00147 1.82145 A16 2.08290 0.00016 0.00102 -0.00028 0.00070 2.08360 A17 1.81805 0.00004 0.00462 0.00321 0.00780 1.82585 A18 1.83266 -0.00026 -0.00641 -0.00299 -0.00941 1.82326 A19 1.96410 -0.00002 0.00188 0.00114 0.00298 1.96708 A20 1.96902 0.00005 -0.00124 -0.00074 -0.00201 1.96701 A21 1.76344 -0.00001 -0.00001 -0.00029 -0.00027 1.76317 A22 1.90813 -0.00002 -0.00108 0.00126 0.00018 1.90831 A23 1.94789 0.00002 0.00128 -0.00021 0.00107 1.94895 A24 1.94900 -0.00008 -0.00064 -0.00090 -0.00154 1.94746 A25 1.87972 -0.00002 -0.00028 -0.00004 -0.00032 1.87940 A26 1.87710 0.00007 0.00028 0.00009 0.00037 1.87747 A27 1.89940 0.00004 0.00042 -0.00016 0.00026 1.89966 D1 2.45549 -0.00023 0.00765 -0.00944 -0.00177 2.45371 D2 -0.69599 -0.00023 0.00270 -0.00973 -0.00703 -0.70302 D3 -1.88026 0.00015 0.00871 -0.00991 -0.00122 -1.88148 D4 1.25144 0.00015 0.00376 -0.01021 -0.00647 1.24497 D5 0.19085 -0.00003 0.00285 -0.00892 -0.00604 0.18481 D6 -2.96063 -0.00003 -0.00209 -0.00921 -0.01130 -2.97193 D7 2.97833 -0.00017 0.00433 -0.00164 0.00268 2.98101 D8 -1.20586 0.00000 0.01066 -0.00132 0.00936 -1.19649 D9 0.75214 0.00007 0.00950 -0.00075 0.00876 0.76089 D10 -0.15354 -0.00017 0.00919 -0.00135 0.00783 -0.14571 D11 1.94546 0.00000 0.01552 -0.00102 0.01451 1.95997 D12 -2.37974 0.00006 0.01437 -0.00045 0.01390 -2.36584 D13 0.02529 0.00003 0.01449 0.00801 0.02250 0.04778 D14 2.23374 0.00016 0.02185 0.01220 0.03408 2.26782 D15 -2.20309 0.00007 0.02130 0.01200 0.03328 -2.16982 D16 -3.12620 0.00003 0.00954 0.00771 0.01725 -3.10895 D17 -0.91774 0.00015 0.01691 0.01190 0.02883 -0.88891 D18 0.92861 0.00007 0.01636 0.01170 0.02803 0.95664 D19 -3.10051 0.00012 0.00364 0.00032 0.00396 -3.09655 D20 -1.02285 0.00009 0.00339 0.00095 0.00435 -1.01850 D21 1.10757 0.00010 0.00440 -0.00005 0.00434 1.11191 D22 1.04476 -0.00005 -0.00554 -0.00509 -0.01063 1.03413 D23 3.12243 -0.00008 -0.00578 -0.00446 -0.01025 3.11218 D24 -1.03034 -0.00007 -0.00478 -0.00546 -0.01025 -1.04059 D25 -0.93692 -0.00006 -0.00594 -0.00498 -0.01092 -0.94784 D26 1.14074 -0.00009 -0.00619 -0.00435 -0.01054 1.13020 D27 -3.01203 -0.00008 -0.00518 -0.00536 -0.01054 -3.02257 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.044384 0.001800 NO RMS Displacement 0.015908 0.001200 NO Predicted change in Energy=-1.043061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007225 0.003581 0.021774 2 6 0 0.030275 -0.007874 1.476093 3 6 0 1.313407 -0.057584 2.172704 4 1 0 1.245798 0.095448 3.247248 5 1 0 1.724029 -1.060669 1.964692 6 1 0 2.026283 0.630393 1.704437 7 6 0 -1.204526 0.048280 2.252054 8 6 0 -2.540065 0.056781 1.528046 9 1 0 -3.344825 0.147153 2.256685 10 1 0 -2.619860 0.899535 0.840042 11 1 0 -2.701175 -0.868071 0.972458 12 1 0 -1.116913 -0.782846 2.976437 13 1 0 -1.073772 0.922070 2.916157 14 1 0 -0.804507 -0.609519 -0.377834 15 1 0 -0.290305 1.041806 -0.227503 16 1 0 0.966695 -0.208486 -0.443507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454547 0.000000 3 C 2.517212 1.460879 0.000000 4 H 3.456326 2.150619 1.087490 0.000000 5 H 2.802673 2.053268 1.103657 1.791720 0.000000 6 H 2.702008 2.107978 1.095801 1.809859 1.737465 7 C 2.538600 1.459453 2.521406 2.645131 3.144642 8 C 2.959792 2.571677 3.908696 4.158113 4.429655 9 H 4.031337 3.467659 4.663486 4.696563 5.218944 10 H 2.893764 2.872484 4.261767 4.624338 4.896591 11 H 2.999834 2.907646 4.267827 4.656354 4.539168 12 H 3.257636 2.041484 2.660535 2.535181 3.028492 13 H 3.223295 2.038995 2.685343 2.484618 3.558683 14 H 1.092926 2.120350 3.360869 4.223973 3.476271 15 H 1.108410 2.026533 3.088939 3.915239 3.644675 16 H 1.087217 2.145225 2.643396 3.713752 2.664432 6 7 8 9 10 6 H 0.000000 7 C 3.328192 0.000000 8 C 4.605613 1.519186 0.000000 9 H 5.421005 2.142587 1.089367 0.000000 10 H 4.733525 2.172921 1.090849 1.760264 0.000000 11 H 5.012988 2.171871 1.090865 1.759035 1.774423 12 H 3.673542 1.105973 2.197310 2.519233 3.106999 13 H 3.341209 1.105277 2.196723 2.488591 2.588658 14 H 3.726474 2.740261 2.662423 3.737173 2.656309 15 H 3.044376 2.823313 3.018881 4.037535 2.566460 16 H 2.537737 3.470761 4.031718 5.099678 3.967188 11 12 13 14 15 11 H 0.000000 12 H 2.555989 0.000000 13 H 3.103387 1.706527 0.000000 14 H 2.342539 3.373244 3.642616 0.000000 15 H 3.301489 3.778606 3.242029 1.736052 0.000000 16 H 3.986637 4.045656 4.090111 1.817222 1.786039 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.507245 1.453376 -0.007756 2 6 0 0.526976 -0.001028 -0.002680 3 6 0 1.809275 -0.700937 -0.004468 4 1 0 1.734184 -1.773593 0.158028 5 1 0 2.251716 -0.504805 -0.996354 6 1 0 2.501374 -0.226727 0.700445 7 6 0 -0.710932 -0.773636 0.023066 8 6 0 -2.044249 -0.046669 -0.018276 9 1 0 -2.853286 -0.772520 0.054671 10 1 0 -2.148734 0.650685 0.814029 11 1 0 -2.174836 0.499119 -0.953716 12 1 0 -0.599091 -1.507256 -0.796977 13 1 0 -0.609357 -1.428425 0.907698 14 1 0 -0.283823 1.848022 -0.650370 15 1 0 0.177890 1.714642 1.017835 16 1 0 1.474072 1.914217 -0.194607 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9283313 3.5310438 2.5960451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8674408117 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= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001367 0.000073 0.000546 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536625775 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.77234377D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267895286 words. Actual scratch disk usage= 245492214 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958414728D-01 E2= -0.8550002316D-01 alpha-beta T2 = 0.1876620793D+00 E2= -0.5849094844D+00 beta-beta T2 = 0.2958414728D-01 E2= -0.8550002316D-01 ANorm= 0.1116615589D+01 E2 = -0.7559095308D+00 EUMP2 = -0.19629253530599D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.30D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.34D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.84D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=2.13D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.11D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.94D-07 Max=8.97D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-07 Max=3.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.14D-08 Max=8.47D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-08 Max=2.85D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.56D-09 Max=5.50D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.90D-10 Max=5.16D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.19D-11 Max=4.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000447209 0.001372599 -0.000070340 2 6 -0.000533889 -0.000379101 0.000349503 3 6 0.000346270 -0.000180633 -0.000244841 4 1 -0.000016421 0.000053599 0.000036699 5 1 -0.000129717 0.000033774 0.000131439 6 1 -0.000023920 0.000036265 0.000055442 7 6 0.000163512 -0.000765012 -0.000132616 8 6 -0.000046343 -0.000026776 -0.000039999 9 1 0.000025621 0.000015976 0.000011261 10 1 0.000002406 0.000027455 0.000031959 11 1 0.000071146 0.000028009 -0.000039050 12 1 -0.000002248 0.000259517 0.000078942 13 1 0.000123990 0.000278521 0.000010104 14 1 0.000045402 -0.000330844 0.000102534 15 1 0.000275127 -0.000303447 -0.000299851 16 1 0.000146273 -0.000119902 0.000018813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372599 RMS 0.000293107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708578 RMS 0.000149568 Search for a local minimum. Step number 10 out of a maximum of 79 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 7 8 9 10 DE= -2.25D-05 DEPred=-1.04D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 7.0489D-01 2.4307D-01 Trust test= 2.15D+00 RLast= 8.10D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00149 0.00227 0.00555 0.01264 0.02123 Eigenvalues --- 0.03072 0.05200 0.05530 0.05855 0.06557 Eigenvalues --- 0.07770 0.08102 0.09073 0.11035 0.13521 Eigenvalues --- 0.15838 0.15947 0.15997 0.16002 0.16019 Eigenvalues --- 0.16143 0.16285 0.16643 0.22364 0.24171 Eigenvalues --- 0.25881 0.26499 0.30649 0.30683 0.31738 Eigenvalues --- 0.32777 0.33417 0.33493 0.33798 0.34422 Eigenvalues --- 0.34751 0.34868 0.34989 0.35110 0.37128 Eigenvalues --- 0.40662 0.47375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.88177126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78681 -0.62101 -0.25607 0.04241 0.04785 Iteration 1 RMS(Cart)= 0.02069035 RMS(Int)= 0.00023844 Iteration 2 RMS(Cart)= 0.00026068 RMS(Int)= 0.00002349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74870 0.00025 0.00010 0.00021 0.00031 2.74901 R2 2.06533 0.00011 -0.00040 0.00017 -0.00023 2.06510 R3 2.09459 -0.00029 0.00115 -0.00029 0.00086 2.09546 R4 2.05454 0.00014 0.00030 -0.00006 0.00024 2.05479 R5 2.76066 0.00015 0.00120 -0.00011 0.00109 2.76175 R6 2.75797 -0.00034 -0.00010 -0.00032 -0.00042 2.75755 R7 2.05506 0.00004 -0.00008 0.00011 0.00003 2.05509 R8 2.08561 -0.00010 -0.00119 -0.00003 -0.00122 2.08439 R9 2.07076 -0.00002 0.00094 -0.00012 0.00082 2.07159 R10 2.87084 -0.00003 -0.00025 0.00001 -0.00025 2.87060 R11 2.08999 -0.00014 -0.00163 -0.00077 -0.00240 2.08758 R12 2.08867 0.00024 0.00165 0.00094 0.00259 2.09126 R13 2.05861 -0.00001 0.00011 -0.00009 0.00002 2.05862 R14 2.06141 0.00000 -0.00007 -0.00002 -0.00009 2.06132 R15 2.06144 -0.00001 0.00014 0.00004 0.00018 2.06162 A1 1.95296 -0.00028 0.00273 -0.00143 0.00131 1.95427 A2 1.80955 0.00071 -0.00226 0.00181 -0.00045 1.80910 A3 1.99585 -0.00024 -0.00068 -0.00009 -0.00077 1.99507 A4 1.81714 0.00007 0.00110 -0.00008 0.00103 1.81816 A5 1.97094 0.00004 0.00111 -0.00044 0.00068 1.97162 A6 1.90006 -0.00019 -0.00240 0.00052 -0.00188 1.89818 A7 2.08398 -0.00018 -0.00040 0.00025 -0.00015 2.08383 A8 2.11517 0.00020 0.00157 -0.00049 0.00108 2.11625 A9 2.08393 -0.00003 -0.00122 0.00020 -0.00103 2.08290 A10 1.99520 -0.00006 0.00010 -0.00008 0.00000 1.99520 A11 1.84195 -0.00002 0.00486 -0.00082 0.00403 1.84598 A12 1.92438 0.00004 -0.00325 0.00037 -0.00289 1.92149 A13 1.91480 -0.00001 0.00218 -0.00028 0.00188 1.91668 A14 1.95448 -0.00003 -0.00216 0.00014 -0.00203 1.95245 A15 1.82145 0.00010 -0.00128 0.00067 -0.00060 1.82085 A16 2.08360 -0.00009 0.00059 -0.00028 0.00022 2.08383 A17 1.82585 0.00010 0.00652 0.00416 0.01063 1.83648 A18 1.82326 -0.00010 -0.00808 -0.00408 -0.01219 1.81107 A19 1.96708 0.00006 0.00262 0.00157 0.00412 1.97120 A20 1.96701 0.00007 -0.00162 -0.00110 -0.00279 1.96422 A21 1.76317 -0.00004 -0.00022 -0.00031 -0.00046 1.76271 A22 1.90831 -0.00002 -0.00004 0.00034 0.00030 1.90860 A23 1.94895 -0.00002 0.00092 0.00024 0.00115 1.95011 A24 1.94746 -0.00004 -0.00126 -0.00068 -0.00193 1.94552 A25 1.87940 0.00001 -0.00029 0.00012 -0.00016 1.87924 A26 1.87747 0.00006 0.00042 0.00006 0.00048 1.87795 A27 1.89966 0.00002 0.00027 -0.00007 0.00020 1.89986 D1 2.45371 -0.00025 -0.00032 -0.00468 -0.00499 2.44873 D2 -0.70302 -0.00027 -0.00452 -0.00713 -0.01166 -0.71468 D3 -1.88148 0.00009 0.00093 -0.00441 -0.00348 -1.88497 D4 1.24497 0.00007 -0.00327 -0.00687 -0.01016 1.23482 D5 0.18481 0.00018 -0.00382 -0.00265 -0.00647 0.17834 D6 -2.97193 0.00016 -0.00803 -0.00511 -0.01314 -2.98506 D7 2.98101 -0.00005 0.00213 -0.00030 0.00184 2.98285 D8 -1.19649 -0.00012 0.00822 -0.00125 0.00699 -1.18950 D9 0.76089 0.00001 0.00778 -0.00073 0.00705 0.76794 D10 -0.14571 -0.00003 0.00625 0.00212 0.00836 -0.13735 D11 1.95997 -0.00010 0.01234 0.00117 0.01351 1.97348 D12 -2.36584 0.00002 0.01190 0.00169 0.01357 -2.35227 D13 0.04778 0.00003 0.01867 0.01178 0.03045 0.07824 D14 2.26782 0.00013 0.02853 0.01750 0.04608 2.31390 D15 -2.16982 0.00008 0.02779 0.01718 0.04492 -2.12490 D16 -3.10895 0.00001 0.01446 0.00933 0.02379 -3.08515 D17 -0.88891 0.00011 0.02433 0.01504 0.03942 -0.84949 D18 0.95664 0.00006 0.02359 0.01472 0.03826 0.99490 D19 -3.09655 0.00008 0.00336 0.00034 0.00370 -3.09285 D20 -1.01850 0.00007 0.00355 0.00086 0.00441 -1.01409 D21 1.11191 0.00005 0.00365 0.00046 0.00411 1.11603 D22 1.03413 -0.00003 -0.00896 -0.00690 -0.01587 1.01826 D23 3.11218 -0.00005 -0.00877 -0.00638 -0.01516 3.09702 D24 -1.04059 -0.00007 -0.00867 -0.00678 -0.01546 -1.05605 D25 -0.94784 -0.00006 -0.00933 -0.00681 -0.01614 -0.96399 D26 1.13020 -0.00008 -0.00915 -0.00629 -0.01543 1.11477 D27 -3.02257 -0.00010 -0.00904 -0.00669 -0.01573 -3.03830 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.061092 0.001800 NO RMS Displacement 0.020693 0.001200 NO Predicted change in Energy=-1.308265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008059 0.015208 0.020897 2 6 0 0.029225 -0.009953 1.475239 3 6 0 1.311808 -0.073115 2.172978 4 1 0 1.243630 0.068437 3.249074 5 1 0 1.724014 -1.072193 1.952593 6 1 0 2.024784 0.621758 1.714121 7 6 0 -1.204721 0.053846 2.251553 8 6 0 -2.541159 0.044919 1.529487 9 1 0 -3.345353 0.147719 2.257118 10 1 0 -2.624787 0.872923 0.824315 11 1 0 -2.699146 -0.892029 0.993421 12 1 0 -1.116212 -0.750518 3.003570 13 1 0 -1.070977 0.951067 2.885413 14 1 0 -0.802902 -0.593353 -0.386797 15 1 0 -0.287324 1.056830 -0.218599 16 1 0 0.968827 -0.191546 -0.444397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454713 0.000000 3 C 2.517740 1.461454 0.000000 4 H 3.456963 2.151142 1.087505 0.000000 5 H 2.803282 2.056338 1.103014 1.792391 0.000000 6 H 2.702238 2.106746 1.096236 1.808990 1.736894 7 C 2.539321 1.459231 2.520954 2.643801 3.151956 8 C 2.962303 2.571543 3.908116 4.157182 4.429296 9 H 4.032817 3.467560 4.663153 4.695639 5.222969 10 H 2.883233 2.871751 4.267395 4.635872 4.895769 11 H 3.016263 2.907614 4.260250 4.642839 4.529549 12 H 3.278209 2.048477 2.654060 2.509943 3.045474 13 H 3.200875 2.030418 2.689643 2.503736 3.574312 14 H 1.092803 2.121313 3.360817 4.224431 3.476685 15 H 1.108867 2.026652 3.090896 3.917332 3.645859 16 H 1.087346 2.144954 2.642407 3.712793 2.662969 6 7 8 9 10 6 H 0.000000 7 C 3.322809 0.000000 8 C 4.605939 1.519055 0.000000 9 H 5.418296 2.142697 1.089377 0.000000 10 H 4.740607 2.173588 1.090803 1.760131 0.000000 11 H 5.012632 2.170457 1.090962 1.759429 1.774593 12 H 3.662195 1.104701 2.199117 2.516563 3.108136 13 H 3.326275 1.106649 2.195695 2.492570 2.582355 14 H 3.726414 2.746127 2.664784 3.742129 2.633632 15 H 3.044756 2.819440 3.026473 4.038217 2.566169 16 H 2.536870 3.471696 4.033874 5.101513 3.956866 11 12 13 14 15 11 H 0.000000 12 H 2.562500 0.000000 13 H 3.102833 1.706282 0.000000 14 H 2.364307 3.408438 3.628285 0.000000 15 H 3.329254 3.786282 3.203152 1.737014 0.000000 16 H 4.001503 4.067962 4.068661 1.817633 1.785313 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.509414 1.453856 -0.004276 2 6 0 0.526326 -0.000759 -0.003139 3 6 0 1.807839 -0.703231 -0.013280 4 1 0 1.731484 -1.776448 0.144965 5 1 0 2.252242 -0.501773 -1.002502 6 1 0 2.500037 -0.234214 0.695676 7 6 0 -0.711705 -0.772232 0.035139 8 6 0 -2.044680 -0.046557 -0.028899 9 1 0 -2.854243 -0.769913 0.061132 10 1 0 -2.152045 0.673409 0.783489 11 1 0 -2.171054 0.473288 -0.979682 12 1 0 -0.600372 -1.538630 -0.752645 13 1 0 -0.608642 -1.390489 0.947174 14 1 0 -0.280449 1.853063 -0.645344 15 1 0 0.182022 1.712619 1.023072 16 1 0 1.477855 1.912622 -0.188604 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9207359 3.5306118 2.5956952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8478705082 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= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002016 0.000058 0.000446 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536657236 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.76041695D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267889157 words. Actual scratch disk usage= 245486085 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958396597D-01 E2= -0.8549513007D-01 alpha-beta T2 = 0.1876719625D+00 E2= -0.5849064367D+00 beta-beta T2 = 0.2958396597D-01 E2= -0.8549513007D-01 ANorm= 0.1116619852D+01 E2 = -0.7558966968D+00 EUMP2 = -0.19629255393326D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.29D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.43D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=2.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.11D-06 Max=4.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.95D-07 Max=8.96D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-07 Max=3.23D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.09D-08 Max=8.21D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=2.75D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.55D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=1.94D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.91D-10 Max=4.97D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.22D-11 Max=4.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000216126 0.002082004 -0.000052803 2 6 -0.000209770 -0.000801239 0.000617065 3 6 0.000304482 0.000629074 -0.000500380 4 1 -0.000082946 -0.000076356 0.000043875 5 1 -0.000235097 -0.000250712 0.000096296 6 1 -0.000054656 -0.000104329 0.000099331 7 6 0.000200181 -0.000660028 -0.000168728 8 6 -0.000069842 -0.000046340 -0.000044211 9 1 0.000025175 -0.000002740 0.000002860 10 1 0.000025689 0.000015585 0.000023655 11 1 0.000056331 0.000056605 -0.000049980 12 1 -0.000021764 0.000189014 0.000050144 13 1 0.000072065 0.000265361 0.000001122 14 1 -0.000049862 -0.000393579 0.000163321 15 1 0.000233170 -0.000615970 -0.000321037 16 1 0.000022971 -0.000286348 0.000039472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082004 RMS 0.000403089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891297 RMS 0.000193421 Search for a local minimum. Step number 11 out of a maximum of 79 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 7 8 9 10 11 DE= -1.86D-05 DEPred=-1.31D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.0489D-01 3.2240D-01 Trust test= 1.42D+00 RLast= 1.07D-01 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00096 0.00242 0.00557 0.01139 0.02129 Eigenvalues --- 0.03031 0.05210 0.05533 0.05850 0.06427 Eigenvalues --- 0.07687 0.08089 0.09393 0.11038 0.13491 Eigenvalues --- 0.15830 0.15965 0.15992 0.16006 0.16017 Eigenvalues --- 0.16268 0.16337 0.16636 0.21855 0.23627 Eigenvalues --- 0.25980 0.27772 0.30346 0.30702 0.32064 Eigenvalues --- 0.32648 0.33297 0.33491 0.33898 0.34428 Eigenvalues --- 0.34754 0.34868 0.34990 0.35264 0.36929 Eigenvalues --- 0.41824 0.52028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.31067870D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46248 -1.85972 -0.11367 0.48069 0.03022 Iteration 1 RMS(Cart)= 0.02666392 RMS(Int)= 0.00037498 Iteration 2 RMS(Cart)= 0.00040795 RMS(Int)= 0.00002179 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74901 0.00018 0.00101 0.00032 0.00133 2.75034 R2 2.06510 0.00020 0.00011 0.00047 0.00058 2.06568 R3 2.09546 -0.00057 -0.00013 -0.00075 -0.00088 2.09457 R4 2.05479 0.00006 0.00036 -0.00024 0.00011 2.05490 R5 2.76175 -0.00019 0.00124 -0.00063 0.00061 2.76236 R6 2.75755 -0.00035 -0.00111 -0.00008 -0.00118 2.75636 R7 2.05509 0.00004 0.00019 -0.00005 0.00014 2.05523 R8 2.08439 0.00012 -0.00106 0.00056 -0.00050 2.08390 R9 2.07159 -0.00014 0.00042 -0.00020 0.00022 2.07181 R10 2.87060 0.00000 -0.00009 0.00005 -0.00004 2.87056 R11 2.08758 -0.00011 -0.00200 -0.00116 -0.00316 2.08442 R12 2.09126 0.00022 0.00242 0.00123 0.00364 2.09491 R13 2.05862 -0.00002 -0.00004 0.00002 -0.00002 2.05861 R14 2.06132 -0.00001 -0.00008 -0.00005 -0.00013 2.06119 R15 2.06162 -0.00003 0.00007 0.00008 0.00014 2.06176 A1 1.95427 -0.00051 -0.00095 -0.00210 -0.00305 1.95122 A2 1.80910 0.00089 0.00378 0.00221 0.00599 1.81509 A3 1.99507 -0.00019 -0.00203 0.00023 -0.00179 1.99328 A4 1.81816 0.00002 0.00214 -0.00123 0.00091 1.81907 A5 1.97162 0.00004 -0.00061 -0.00086 -0.00147 1.97015 A6 1.89818 -0.00013 -0.00160 0.00212 0.00053 1.89871 A7 2.08383 -0.00012 -0.00071 0.00021 -0.00050 2.08333 A8 2.11625 -0.00007 0.00111 -0.00054 0.00057 2.11682 A9 2.08290 0.00019 -0.00051 0.00033 -0.00018 2.08273 A10 1.99520 -0.00012 -0.00036 0.00020 -0.00014 1.99506 A11 1.84598 -0.00031 0.00210 -0.00166 0.00045 1.84643 A12 1.92149 0.00021 -0.00131 0.00094 -0.00037 1.92112 A13 1.91668 0.00001 0.00057 -0.00076 -0.00017 1.91651 A14 1.95245 0.00004 -0.00148 0.00110 -0.00037 1.95207 A15 1.82085 0.00018 0.00077 -0.00003 0.00073 1.82158 A16 2.08383 -0.00018 -0.00022 0.00022 -0.00008 2.08374 A17 1.83648 0.00012 0.00923 0.00534 0.01454 1.85102 A18 1.81107 -0.00001 -0.01058 -0.00598 -0.01660 1.79447 A19 1.97120 0.00006 0.00406 0.00144 0.00544 1.97665 A20 1.96422 0.00005 -0.00250 -0.00183 -0.00440 1.95982 A21 1.76271 -0.00003 -0.00061 0.00069 0.00015 1.76286 A22 1.90860 -0.00001 0.00058 -0.00018 0.00040 1.90900 A23 1.95011 -0.00005 0.00048 0.00048 0.00095 1.95106 A24 1.94552 -0.00001 -0.00175 -0.00045 -0.00219 1.94333 A25 1.87924 0.00002 -0.00006 -0.00001 -0.00007 1.87916 A26 1.87795 0.00004 0.00069 0.00018 0.00087 1.87882 A27 1.89986 0.00001 0.00013 -0.00001 0.00012 1.89998 D1 2.44873 -0.00027 -0.01123 -0.01298 -0.02422 2.42451 D2 -0.71468 -0.00028 -0.01658 -0.01255 -0.02913 -0.74380 D3 -1.88497 0.00001 -0.00717 -0.01412 -0.02129 -1.90625 D4 1.23482 -0.00001 -0.01251 -0.01369 -0.02619 1.20862 D5 0.17834 0.00033 -0.00771 -0.01000 -0.01772 0.16062 D6 -2.98506 0.00031 -0.01305 -0.00957 -0.02262 -3.00769 D7 2.98285 0.00006 -0.00442 -0.00086 -0.00528 2.97758 D8 -1.18950 -0.00021 -0.00241 -0.00284 -0.00526 -1.19476 D9 0.76794 -0.00007 -0.00106 -0.00330 -0.00435 0.76359 D10 -0.13735 0.00008 0.00079 -0.00127 -0.00047 -0.13782 D11 1.97348 -0.00020 0.00281 -0.00325 -0.00046 1.97302 D12 -2.35227 -0.00005 0.00415 -0.00371 0.00045 -2.35182 D13 0.07824 0.00002 0.02614 0.01170 0.03784 0.11608 D14 2.31390 0.00008 0.04029 0.01885 0.05918 2.37308 D15 -2.12490 0.00009 0.03890 0.01927 0.05813 -2.06677 D16 -3.08515 0.00000 0.02080 0.01213 0.03294 -3.05222 D17 -0.84949 0.00006 0.03496 0.01927 0.05427 -0.79522 D18 0.99490 0.00007 0.03357 0.01969 0.05322 1.04811 D19 -3.09285 0.00006 0.00173 0.00209 0.00382 -3.08903 D20 -1.01409 0.00005 0.00233 0.00226 0.00459 -1.00950 D21 1.11603 0.00002 0.00158 0.00226 0.00384 1.11987 D22 1.01826 -0.00002 -0.01557 -0.00730 -0.02287 0.99538 D23 3.09702 -0.00003 -0.01496 -0.00714 -0.02211 3.07491 D24 -1.05605 -0.00006 -0.01571 -0.00714 -0.02285 -1.07891 D25 -0.96399 -0.00006 -0.01578 -0.00792 -0.02369 -0.98767 D26 1.11477 -0.00007 -0.01518 -0.00775 -0.02292 1.09185 D27 -3.03830 -0.00010 -0.01592 -0.00775 -0.02367 -3.06197 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.080062 0.001800 NO RMS Displacement 0.026665 0.001200 NO Predicted change in Energy=-7.307876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009391 0.035291 0.020514 2 6 0 0.028513 -0.009213 1.475123 3 6 0 1.310251 -0.092697 2.172955 4 1 0 1.242981 0.040421 3.250259 5 1 0 1.711688 -1.094053 1.944500 6 1 0 2.030689 0.598939 1.720631 7 6 0 -1.204394 0.061088 2.251348 8 6 0 -2.541505 0.029768 1.531198 9 1 0 -3.345709 0.144865 2.256960 10 1 0 -2.630456 0.840654 0.807143 11 1 0 -2.693461 -0.920440 1.017019 12 1 0 -1.114671 -0.708151 3.036774 13 1 0 -1.068423 0.987056 2.845517 14 1 0 -0.792481 -0.581261 -0.393923 15 1 0 -0.298227 1.074481 -0.211883 16 1 0 0.973579 -0.156748 -0.444152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455416 0.000000 3 C 2.518258 1.461777 0.000000 4 H 3.457315 2.151396 1.087580 0.000000 5 H 2.806236 2.056763 1.102750 1.792129 0.000000 6 H 2.700693 2.106854 1.096352 1.808920 1.737269 7 C 2.539795 1.458604 2.520563 2.643462 3.151515 8 C 2.964669 2.570925 3.906773 4.156635 4.418534 9 H 4.033658 3.467042 4.662774 4.696129 5.216303 10 H 2.869876 2.870294 4.273846 4.648946 4.887831 11 H 3.035103 2.906774 4.248653 4.626682 4.505075 12 H 3.303641 2.057701 2.646736 2.482832 3.054552 13 H 3.169887 2.018366 2.697461 2.530320 3.587739 14 H 1.093111 2.120048 3.353958 4.220148 3.464396 15 H 1.108401 2.031537 3.104345 3.928235 3.659548 16 H 1.087406 2.144420 2.639451 3.709465 2.670020 6 7 8 9 10 6 H 0.000000 7 C 3.322154 0.000000 8 C 4.611377 1.519034 0.000000 9 H 5.422130 2.142961 1.089368 0.000000 10 H 4.755961 2.174190 1.090735 1.760022 0.000000 11 H 5.012103 2.168936 1.091038 1.760044 1.774674 12 H 3.651576 1.103029 2.201622 2.512624 3.109285 13 H 3.319714 1.108577 2.194039 2.498343 2.572227 14 H 3.719475 2.753133 2.671803 3.751455 2.615827 15 H 3.063429 2.813470 3.026888 4.030697 2.555853 16 H 2.524843 3.472282 4.036411 5.103257 3.943300 11 12 13 14 15 11 H 0.000000 12 H 2.572363 0.000000 13 H 3.102047 1.706589 0.000000 14 H 2.391552 3.448128 3.609672 0.000000 15 H 3.350680 3.794487 3.154131 1.737500 0.000000 16 H 4.020625 4.096544 4.037324 1.817058 1.785319 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.511569 1.454339 0.001292 2 6 0 0.525682 -0.001005 -0.001486 3 6 0 1.806338 -0.705416 -0.024198 4 1 0 1.730107 -1.778269 0.137067 5 1 0 2.240488 -0.506865 -1.018255 6 1 0 2.506357 -0.236186 0.677077 7 6 0 -0.712252 -0.770594 0.051240 8 6 0 -2.044495 -0.046935 -0.043150 9 1 0 -2.855154 -0.766315 0.066616 10 1 0 -2.156048 0.700135 0.743708 11 1 0 -2.163821 0.440615 -1.011871 12 1 0 -0.601525 -1.577832 -0.692252 13 1 0 -0.608483 -1.338734 0.997491 14 1 0 -0.268410 1.853932 -0.652046 15 1 0 0.172018 1.717196 1.023135 16 1 0 1.483428 1.909987 -0.172858 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9104354 3.5310614 2.5963166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8369706095 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= 201 RedAO= T EigKep= 1.84D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003170 0.000135 0.000428 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536712147 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.74269994D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267755780 words. Actual scratch disk usage= 245310724 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958271915D-01 E2= -0.8548831524D-01 alpha-beta T2 = 0.1876754913D+00 E2= -0.5848989642D+00 beta-beta T2 = 0.2958271915D-01 E2= -0.8548831524D-01 ANorm= 0.1116620316D+01 E2 = -0.7558755947D+00 EUMP2 = -0.19629258774152D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.28D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.89D-04 Max=7.56D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.82D-04 Max=7.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.74D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.12D-06 Max=4.67D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.98D-07 Max=9.07D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.94D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.05D-08 Max=8.39D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-08 Max=2.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.54D-09 Max=6.01D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.92D-10 Max=4.79D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.28D-11 Max=4.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000032245 0.002319474 0.000046112 2 6 0.000272332 -0.001125819 0.000676371 3 6 0.000165668 0.001422423 -0.000585842 4 1 -0.000123823 -0.000219632 0.000046918 5 1 -0.000289463 -0.000495205 0.000018409 6 1 -0.000059489 -0.000265503 0.000141733 7 6 0.000174087 -0.000431789 -0.000135790 8 6 -0.000079414 -0.000029015 -0.000035066 9 1 0.000020789 -0.000030996 -0.000006311 10 1 0.000028548 -0.000010229 0.000009639 11 1 0.000028175 0.000058998 -0.000045122 12 1 -0.000038278 0.000074314 0.000012349 13 1 0.000001226 0.000225187 -0.000046346 14 1 -0.000134773 -0.000359650 0.000187835 15 1 0.000149107 -0.000729705 -0.000313275 16 1 -0.000082447 -0.000402854 0.000028385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319474 RMS 0.000486982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914366 RMS 0.000235267 Search for a local minimum. Step number 12 out of a maximum of 79 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 7 8 9 10 11 12 DE= -3.38D-05 DEPred=-7.31D-06 R= 4.63D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 7.0489D-01 4.5006D-01 Trust test= 4.63D+00 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00041 0.00244 0.00550 0.00944 0.02116 Eigenvalues --- 0.03015 0.05224 0.05527 0.05844 0.06321 Eigenvalues --- 0.07867 0.08092 0.09577 0.11182 0.13456 Eigenvalues --- 0.15794 0.15975 0.15989 0.16008 0.16027 Eigenvalues --- 0.16279 0.16456 0.16766 0.19779 0.23776 Eigenvalues --- 0.26236 0.28631 0.29956 0.30703 0.32103 Eigenvalues --- 0.32470 0.33222 0.33482 0.33876 0.34421 Eigenvalues --- 0.34802 0.34875 0.35049 0.36055 0.36903 Eigenvalues --- 0.42382 0.51815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.15136667D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.48318 -6.69099 -1.91545 4.15022 -1.02695 Iteration 1 RMS(Cart)= 0.10099868 RMS(Int)= 0.00598681 Iteration 2 RMS(Cart)= 0.00780621 RMS(Int)= 0.00038384 Iteration 3 RMS(Cart)= 0.00004491 RMS(Int)= 0.00038098 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75034 0.00008 0.00576 0.00068 0.00644 2.75678 R2 2.06568 0.00023 0.00435 0.00017 0.00452 2.07020 R3 2.09457 -0.00066 -0.00819 -0.00028 -0.00847 2.08610 R4 2.05490 -0.00001 -0.00032 -0.00017 -0.00049 2.05441 R5 2.76236 -0.00048 -0.00193 -0.00026 -0.00219 2.76017 R6 2.75636 -0.00025 -0.00535 0.00070 -0.00465 2.75172 R7 2.05523 0.00003 0.00084 -0.00021 0.00063 2.05586 R8 2.08390 0.00034 0.00229 0.00093 0.00321 2.08711 R9 2.07181 -0.00027 -0.00229 -0.00030 -0.00259 2.06922 R10 2.87056 0.00004 0.00036 0.00076 0.00112 2.87168 R11 2.08442 -0.00005 -0.00996 -0.00148 -0.01144 2.07299 R12 2.09491 0.00016 0.01212 0.00168 0.01380 2.10870 R13 2.05861 -0.00002 -0.00044 0.00027 -0.00018 2.05843 R14 2.06119 -0.00002 -0.00036 -0.00030 -0.00066 2.06053 R15 2.06176 -0.00003 0.00039 -0.00004 0.00035 2.06211 A1 1.95122 -0.00063 -0.02374 -0.00218 -0.02622 1.92501 A2 1.81509 0.00091 0.03600 0.00358 0.03957 1.85466 A3 1.99328 -0.00009 -0.00616 0.00007 -0.00663 1.98666 A4 1.81907 -0.00005 -0.00013 -0.00059 -0.00041 1.81866 A5 1.97015 0.00002 -0.01105 -0.00102 -0.01274 1.95741 A6 1.89871 -0.00006 0.01181 0.00061 0.01215 1.91085 A7 2.08333 0.00008 -0.00028 0.00105 0.00080 2.08414 A8 2.11682 -0.00038 -0.00311 -0.00069 -0.00376 2.11306 A9 2.08273 0.00030 0.00310 -0.00042 0.00272 2.08544 A10 1.99506 -0.00013 -0.00045 0.00017 -0.00035 1.99471 A11 1.84643 -0.00057 -0.01511 -0.00285 -0.01799 1.82844 A12 1.92112 0.00040 0.00945 0.00402 0.01345 1.93457 A13 1.91651 0.00002 -0.00855 -0.00158 -0.01020 1.90631 A14 1.95207 0.00008 0.00640 0.00184 0.00819 1.96026 A15 1.82158 0.00020 0.00728 -0.00218 0.00514 1.82671 A16 2.08374 -0.00018 -0.00248 0.00197 -0.00183 2.08191 A17 1.85102 0.00011 0.04871 0.00541 0.05356 1.90458 A18 1.79447 0.00005 -0.05372 -0.00842 -0.06277 1.73170 A19 1.97665 0.00003 0.01714 0.00068 0.01683 1.99348 A20 1.95982 0.00001 -0.01591 -0.00307 -0.02010 1.93971 A21 1.76286 0.00002 0.00230 0.00313 0.00653 1.76940 A22 1.90900 0.00000 0.00080 0.00052 0.00132 1.91032 A23 1.95106 -0.00004 0.00196 0.00137 0.00333 1.95439 A24 1.94333 0.00002 -0.00579 -0.00148 -0.00727 1.93606 A25 1.87916 0.00003 0.00070 -0.00019 0.00050 1.87967 A26 1.87882 0.00001 0.00287 -0.00027 0.00260 1.88141 A27 1.89998 -0.00001 -0.00028 0.00003 -0.00025 1.89972 D1 2.42451 -0.00021 -0.11197 -0.00914 -0.12075 2.30376 D2 -0.74380 -0.00022 -0.11852 -0.01164 -0.12976 -0.87356 D3 -1.90625 -0.00006 -0.10307 -0.00885 -0.11219 -2.01844 D4 1.20862 -0.00007 -0.10962 -0.01136 -0.12120 1.08743 D5 0.16062 0.00042 -0.06873 -0.00576 -0.07465 0.08597 D6 -3.00769 0.00041 -0.07528 -0.00826 -0.08366 -3.09134 D7 2.97758 0.00019 -0.02790 -0.00328 -0.03123 2.94634 D8 -1.19476 -0.00026 -0.04924 -0.00713 -0.05636 -1.25112 D9 0.76359 -0.00015 -0.04431 -0.00928 -0.05366 0.70993 D10 -0.13782 0.00021 -0.02148 -0.00082 -0.02227 -0.16010 D11 1.97302 -0.00025 -0.04282 -0.00467 -0.04740 1.92562 D12 -2.35182 -0.00013 -0.03789 -0.00682 -0.04470 -2.39651 D13 0.11608 0.00003 0.11848 0.02324 0.14174 0.25782 D14 2.37308 0.00003 0.18834 0.03106 0.22015 2.59323 D15 -2.06677 0.00010 0.18645 0.03313 0.21876 -1.84802 D16 -3.05222 0.00002 0.11189 0.02076 0.13270 -2.91952 D17 -0.79522 0.00002 0.18175 0.02858 0.21111 -0.58411 D18 1.04811 0.00009 0.17987 0.03065 0.20972 1.25783 D19 -3.08903 0.00002 0.00810 0.00345 0.01144 -3.07758 D20 -1.00950 0.00003 0.01072 0.00441 0.01504 -0.99446 D21 1.11987 -0.00001 0.00760 0.00436 0.01187 1.13174 D22 0.99538 -0.00001 -0.07973 -0.00712 -0.08690 0.90849 D23 3.07491 0.00000 -0.07710 -0.00616 -0.08330 2.99160 D24 -1.07891 -0.00003 -0.08022 -0.00620 -0.08647 -1.16538 D25 -0.98767 -0.00005 -0.08317 -0.00951 -0.09253 -1.08021 D26 1.09185 -0.00004 -0.08054 -0.00855 -0.08894 1.00291 D27 -3.06197 -0.00008 -0.08366 -0.00859 -0.09211 3.12911 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.319335 0.001800 NO RMS Displacement 0.105307 0.001200 NO Predicted change in Energy=-1.239798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015058 0.125995 0.024693 2 6 0 0.029887 0.005047 1.478419 3 6 0 1.304887 -0.160899 2.171414 4 1 0 1.244469 -0.050975 3.252071 5 1 0 1.625798 -1.189256 1.927875 6 1 0 2.074415 0.481332 1.730560 7 6 0 -1.200595 0.091287 2.252264 8 6 0 -2.537121 -0.029279 1.539223 9 1 0 -3.344748 0.122222 2.254280 10 1 0 -2.647942 0.716156 0.751195 11 1 0 -2.658670 -1.022692 1.104340 12 1 0 -1.108493 -0.539166 3.145239 13 1 0 -1.067112 1.110136 2.687365 14 1 0 -0.738527 -0.543288 -0.404611 15 1 0 -0.364088 1.138687 -0.197435 16 1 0 0.990546 -0.005308 -0.436906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458824 0.000000 3 C 2.520790 1.460618 0.000000 4 H 3.458141 2.150393 1.087912 0.000000 5 H 2.818949 2.043355 1.104451 1.787342 0.000000 6 H 2.697628 2.114359 1.094982 1.813052 1.740992 7 C 2.537931 1.456146 2.519440 2.645409 3.119859 8 C 2.971789 2.567958 3.895898 4.151475 4.338951 9 H 4.032291 3.464657 4.658984 4.699627 5.151004 10 H 2.822705 2.864489 4.290817 4.689747 4.824937 11 H 3.103859 2.902503 4.194177 4.559767 4.366076 12 H 3.382694 2.090543 2.629796 2.405447 3.062832 13 H 3.038000 1.971339 2.740094 2.647731 3.621573 14 H 1.095505 2.106402 3.310236 4.188790 3.383459 15 H 1.103919 2.061272 3.175823 3.987712 3.727721 16 H 1.087148 2.142764 2.631796 3.697987 2.719828 6 7 8 9 10 6 H 0.000000 7 C 3.339161 0.000000 8 C 4.643662 1.519627 0.000000 9 H 5.456241 2.144377 1.089275 0.000000 10 H 4.828555 2.176806 1.090386 1.759989 0.000000 11 H 5.005630 2.164408 1.091223 1.761787 1.774379 12 H 3.629551 1.096977 2.209129 2.496413 3.110818 13 H 3.343659 1.115878 2.185732 2.520151 2.530415 14 H 3.677151 2.770411 2.697710 3.782194 2.562801 15 H 3.177354 2.792458 3.016985 3.991045 2.508868 16 H 2.471740 3.470168 4.043525 5.104264 3.894956 11 12 13 14 15 11 H 0.000000 12 H 2.608086 0.000000 13 H 3.096447 1.712180 0.000000 14 H 2.488717 3.569079 3.521660 0.000000 15 H 3.410467 3.813503 2.969365 1.735559 0.000000 16 H 4.089900 4.186016 3.903746 1.811120 1.789163 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.518706 1.455190 0.024416 2 6 0 0.525422 -0.003562 0.011534 3 6 0 1.799250 -0.714369 -0.062789 4 1 0 1.726674 -1.783563 0.124585 5 1 0 2.153695 -0.549440 -1.095735 6 1 0 2.552167 -0.231720 0.568995 7 6 0 -0.713394 -0.761708 0.115982 8 6 0 -2.039716 -0.051744 -0.098694 9 1 0 -2.857426 -0.748907 0.079729 10 1 0 -2.167055 0.789897 0.582751 11 1 0 -2.127024 0.309170 -1.124797 12 1 0 -0.609165 -1.699393 -0.443699 13 1 0 -0.614943 -1.121027 1.167828 14 1 0 -0.210359 1.838206 -0.698007 15 1 0 0.110329 1.753827 1.005579 16 1 0 1.501505 1.900106 -0.109918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8595386 3.5371299 2.6054557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8676010296 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= 201 RedAO= T EigKep= 2.19D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013760 0.000373 0.001615 Ang= 1.59 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536751878 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.69513217D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958783556D-01 E2= -0.8548906389D-01 alpha-beta T2 = 0.1877162267D+00 E2= -0.5849454850D+00 beta-beta T2 = 0.2958783556D-01 E2= -0.8548906389D-01 ANorm= 0.1116643138D+01 E2 = -0.7559236128D+00 EUMP2 = -0.19629267549100D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.16D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.87D-04 Max=7.90D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=6.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.90D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=1.97D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.19D-06 Max=4.79D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.36D-07 Max=9.74D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.06D-07 Max=3.14D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.29D-08 Max=1.25D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-08 Max=3.07D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.83D-09 Max=6.38D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-09 Max=2.13D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.04D-10 Max=4.81D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.72D-11 Max=6.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000259795 0.000692449 0.000017256 2 6 0.000649002 -0.000354319 0.001296492 3 6 0.000110141 0.001770845 -0.000518289 4 1 -0.000104287 -0.000315947 -0.000008958 5 1 -0.000244034 -0.000656973 0.000020994 6 1 -0.000067155 -0.000409797 0.000211204 7 6 0.000423332 0.000930200 -0.000370340 8 6 -0.000557217 0.000030878 -0.000100542 9 1 0.000046807 -0.000049497 0.000013043 10 1 0.000032530 -0.000073249 0.000008270 11 1 -0.000007154 0.000002516 0.000032101 12 1 0.000175775 -0.000921992 -0.000191712 13 1 -0.000111452 0.000076889 -0.000295706 14 1 -0.000009059 -0.000214330 0.000015414 15 1 0.000039463 -0.000285691 -0.000017125 16 1 -0.000116898 -0.000221983 -0.000112102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770845 RMS 0.000450816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748592 RMS 0.000260938 Search for a local minimum. Step number 13 out of a maximum of 79 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 12 13 DE= -8.77D-05 DEPred=-1.24D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 7.5690D-01 1.8112D+00 Trust test= 7.08D-01 RLast= 6.04D-01 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00065 0.00274 0.00530 0.00724 0.02109 Eigenvalues --- 0.03052 0.04993 0.05536 0.05761 0.05923 Eigenvalues --- 0.06838 0.08146 0.08248 0.10932 0.13556 Eigenvalues --- 0.15423 0.15959 0.15983 0.15994 0.16002 Eigenvalues --- 0.16063 0.16273 0.16544 0.16951 0.23897 Eigenvalues --- 0.26004 0.27578 0.29598 0.30745 0.31761 Eigenvalues --- 0.32514 0.33123 0.33443 0.33637 0.33951 Eigenvalues --- 0.34435 0.34820 0.34880 0.35106 0.36364 Eigenvalues --- 0.40271 0.43606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.60634905D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55881 1.52159 -4.48100 3.72720 -0.32659 Iteration 1 RMS(Cart)= 0.07718940 RMS(Int)= 0.00328759 Iteration 2 RMS(Cart)= 0.00355922 RMS(Int)= 0.00034697 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00034695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75678 0.00010 -0.00247 0.00063 -0.00184 2.75493 R2 2.07020 0.00013 -0.00072 -0.00007 -0.00079 2.06941 R3 2.08610 -0.00027 0.00026 0.00024 0.00050 2.08660 R4 2.05441 -0.00003 -0.00043 0.00045 0.00002 2.05443 R5 2.76017 -0.00045 -0.00167 0.00043 -0.00124 2.75893 R6 2.75172 -0.00048 0.00221 -0.00104 0.00117 2.75289 R7 2.05586 -0.00004 -0.00025 0.00003 -0.00022 2.05564 R8 2.08711 0.00054 0.00176 -0.00003 0.00173 2.08884 R9 2.06922 -0.00037 -0.00108 -0.00030 -0.00138 2.06784 R10 2.87168 0.00046 0.00023 0.00071 0.00094 2.87262 R11 2.07299 0.00039 0.00919 0.00005 0.00923 2.08222 R12 2.10870 -0.00006 -0.01034 0.00063 -0.00971 2.09899 R13 2.05843 -0.00003 0.00004 -0.00008 -0.00005 2.05838 R14 2.06053 -0.00006 0.00042 -0.00006 0.00036 2.06090 R15 2.06211 -0.00001 -0.00058 0.00002 -0.00056 2.06155 A1 1.92501 -0.00025 0.00474 -0.00027 0.00447 1.92948 A2 1.85466 0.00017 -0.01037 0.00180 -0.00860 1.84606 A3 1.98666 0.00017 0.00352 -0.00079 0.00268 1.98933 A4 1.81866 0.00003 -0.00209 0.00181 -0.00024 1.81842 A5 1.95741 -0.00014 0.00218 -0.00098 0.00117 1.95859 A6 1.91085 0.00002 0.00086 -0.00121 -0.00044 1.91042 A7 2.08414 0.00043 -0.00049 0.00080 0.00033 2.08447 A8 2.11306 -0.00075 -0.00088 -0.00020 -0.00106 2.11201 A9 2.08544 0.00032 0.00171 -0.00055 0.00118 2.08663 A10 1.99471 -0.00011 0.00003 -0.00023 -0.00029 1.99442 A11 1.82844 -0.00056 -0.00359 -0.00045 -0.00408 1.82436 A12 1.93457 0.00056 0.00236 0.00155 0.00388 1.93845 A13 1.90631 -0.00008 -0.00128 -0.00089 -0.00227 1.90404 A14 1.96026 0.00004 0.00215 -0.00023 0.00184 1.96210 A15 1.82671 0.00012 0.00008 0.00020 0.00033 1.82705 A16 2.08191 0.00058 0.00018 0.00111 0.00262 2.08453 A17 1.90458 -0.00051 -0.04153 -0.00147 -0.04238 1.86220 A18 1.73170 -0.00004 0.04813 -0.00199 0.04667 1.77837 A19 1.99348 -0.00017 -0.01460 -0.00009 -0.01365 1.97983 A20 1.93971 -0.00025 0.01294 -0.00045 0.01353 1.95325 A21 1.76940 0.00040 -0.00125 0.00303 0.00070 1.77010 A22 1.91032 -0.00005 -0.00111 -0.00035 -0.00146 1.90887 A23 1.95439 0.00001 -0.00402 0.00055 -0.00347 1.95092 A24 1.93606 -0.00001 0.00691 -0.00065 0.00626 1.94232 A25 1.87967 0.00005 0.00015 0.00011 0.00026 1.87993 A26 1.88141 0.00000 -0.00171 0.00015 -0.00156 1.87986 A27 1.89972 0.00000 -0.00036 0.00021 -0.00016 1.89956 D1 2.30376 -0.00015 0.04349 -0.00268 0.04084 2.34459 D2 -0.87356 -0.00001 0.06313 -0.00082 0.06233 -0.81123 D3 -2.01844 -0.00014 0.03795 0.00024 0.03815 -1.98029 D4 1.08743 0.00000 0.05760 0.00211 0.05965 1.14708 D5 0.08597 0.00011 0.03381 -0.00050 0.03333 0.11930 D6 -3.09134 0.00024 0.05345 0.00136 0.05483 -3.03652 D7 2.94634 0.00032 0.00270 -0.00023 0.00247 2.94881 D8 -1.25112 -0.00022 -0.00152 -0.00175 -0.00320 -1.25432 D9 0.70993 -0.00013 -0.00213 -0.00107 -0.00323 0.70669 D10 -0.16010 0.00021 -0.01657 -0.00207 -0.01867 -0.17876 D11 1.92562 -0.00033 -0.02080 -0.00359 -0.02433 1.90129 D12 -2.39651 -0.00024 -0.02140 -0.00291 -0.02437 -2.42088 D13 0.25782 -0.00010 -0.11786 0.00456 -0.11334 0.14449 D14 2.59323 -0.00033 -0.17875 0.00392 -0.17558 2.41764 D15 -1.84802 -0.00005 -0.17559 0.00603 -0.16876 -2.01678 D16 -2.91952 0.00004 -0.09824 0.00645 -0.09183 -3.01135 D17 -0.58411 -0.00019 -0.15913 0.00582 -0.15408 -0.73819 D18 1.25783 0.00009 -0.15597 0.00793 -0.14725 1.11057 D19 -3.07758 -0.00019 -0.01220 -0.00056 -0.01275 -3.09033 D20 -0.99446 -0.00015 -0.01526 -0.00031 -0.01557 -1.01003 D21 1.13174 -0.00015 -0.01365 -0.00012 -0.01375 1.11799 D22 0.90849 0.00018 0.06414 0.00066 0.06489 0.97337 D23 2.99160 0.00022 0.06108 0.00091 0.06207 3.05368 D24 -1.16538 0.00022 0.06269 0.00110 0.06389 -1.10150 D25 -1.08021 -0.00005 0.06656 -0.00281 0.06365 -1.01655 D26 1.00291 -0.00001 0.06351 -0.00256 0.06084 1.06375 D27 3.12911 -0.00001 0.06512 -0.00237 0.06265 -3.09142 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.256504 0.001800 NO RMS Displacement 0.077214 0.001200 NO Predicted change in Energy=-2.645571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010230 0.073761 0.022735 2 6 0 0.032229 0.007562 1.478914 3 6 0 1.311860 -0.105308 2.172668 4 1 0 1.251497 0.041245 3.248855 5 1 0 1.648834 -1.137710 1.966685 6 1 0 2.069512 0.531934 1.706540 7 6 0 -1.201066 0.070028 2.251732 8 6 0 -2.538130 0.015383 1.530585 9 1 0 -3.344060 0.126231 2.254916 10 1 0 -2.636547 0.818390 0.799246 11 1 0 -2.676240 -0.941025 1.024292 12 1 0 -1.107355 -0.674902 3.058204 13 1 0 -1.071472 1.019556 2.813284 14 1 0 -0.757486 -0.594737 -0.380915 15 1 0 -0.354182 1.085913 -0.226207 16 1 0 0.980141 -0.086322 -0.441548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457849 0.000000 3 C 2.519626 1.459962 0.000000 4 H 3.456826 2.149521 1.087796 0.000000 5 H 2.816314 2.040339 1.105366 1.786553 0.000000 6 H 2.699216 2.115964 1.094253 1.813466 1.741366 7 C 2.536864 1.456766 2.520276 2.647669 3.108346 8 C 2.961614 2.570890 3.905030 4.161057 4.364685 9 H 4.029471 3.466350 4.662398 4.702582 5.158451 10 H 2.857073 2.870845 4.281287 4.660624 4.853218 11 H 3.041385 2.905563 4.233453 4.619594 4.430920 12 H 3.320175 2.063630 2.638411 2.472528 3.000364 13 H 3.138753 2.005699 2.712190 2.557929 3.573596 14 H 1.095084 2.108406 3.323028 4.197107 3.405352 15 H 1.104183 2.054164 3.154251 3.968071 3.710168 16 H 1.087159 2.143718 2.635246 3.702564 2.711485 6 7 8 9 10 6 H 0.000000 7 C 3.347727 0.000000 8 C 4.639844 1.520125 0.000000 9 H 5.456379 2.143732 1.089250 0.000000 10 H 4.801273 2.174940 1.090579 1.760293 0.000000 11 H 5.015698 2.169095 1.090927 1.760527 1.774193 12 H 3.657313 1.101863 2.203913 2.507974 3.109862 13 H 3.365774 1.110738 2.191978 2.504887 2.558569 14 H 3.690362 2.751273 2.682679 3.762680 2.630698 15 H 3.149078 2.808811 3.000331 4.002041 2.516409 16 H 2.486615 3.469275 4.034586 5.100471 3.929186 11 12 13 14 15 11 H 0.000000 12 H 2.582444 0.000000 13 H 3.101556 1.712443 0.000000 14 H 2.403359 3.457799 3.592691 0.000000 15 H 3.326286 3.801986 3.123686 1.735273 0.000000 16 H 4.030921 4.117321 4.003250 1.811494 1.789113 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.507145 1.455052 0.010678 2 6 0 0.527443 -0.002655 0.010279 3 6 0 1.808156 -0.702274 -0.032106 4 1 0 1.740579 -1.770760 0.160432 5 1 0 2.177151 -0.543056 -1.061828 6 1 0 2.547103 -0.209016 0.606677 7 6 0 -0.709158 -0.770449 0.069247 8 6 0 -2.042071 -0.050887 -0.058626 9 1 0 -2.852868 -0.768584 0.059627 10 1 0 -2.163192 0.715741 0.707516 11 1 0 -2.149498 0.412300 -1.040481 12 1 0 -0.594712 -1.609532 -0.635694 13 1 0 -0.610172 -1.289137 1.046438 14 1 0 -0.238680 1.829316 -0.698462 15 1 0 0.112510 1.749431 0.999023 16 1 0 1.482691 1.910567 -0.140083 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9027207 3.5348372 2.6000491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8781733357 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= 201 RedAO= T EigKep= 1.87D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008885 -0.000245 -0.002557 Ang= -1.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536814176 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.75719053D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267755780 words. Actual scratch disk usage= 245310724 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2957913465D-01 E2= -0.8548384087D-01 alpha-beta T2 = 0.1876497943D+00 E2= -0.5848854921D+00 beta-beta T2 = 0.2957913465D-01 E2= -0.8548384087D-01 ANorm= 0.1116605599D+01 E2 = -0.7558531739D+00 EUMP2 = -0.19629266734970D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.25D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.88D-04 Max=7.59D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=7.00D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.53D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=2.07D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.12D-06 Max=4.62D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.04D-07 Max=8.88D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.98D-07 Max=3.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.28D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.69D-09 Max=4.88D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.40D-09 Max=2.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.92D-10 Max=4.88D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.28D-11 Max=3.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000327804 -0.000428272 0.000337347 2 6 0.000495456 0.000060693 -0.001492117 3 6 -0.000247196 0.000016188 0.000048745 4 1 0.000004436 -0.000042525 0.000106654 5 1 -0.000022639 -0.000062526 0.000032269 6 1 -0.000017201 0.000007637 0.000014371 7 6 -0.000478853 -0.000258719 0.000636009 8 6 0.000470329 0.000068765 0.000053143 9 1 0.000005479 -0.000012761 0.000022270 10 1 -0.000043486 -0.000011122 -0.000014113 11 1 0.000003420 -0.000088112 -0.000018857 12 1 -0.000206706 0.000518939 0.000268388 13 1 -0.000112166 -0.000267394 0.000061211 14 1 -0.000136654 0.000074985 0.000018343 15 1 -0.000093476 0.000289548 0.000024082 16 1 0.000051451 0.000134676 -0.000097746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492117 RMS 0.000306994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839065 RMS 0.000195735 Search for a local minimum. Step number 14 out of a maximum of 79 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 7 8 9 10 11 12 13 14 DE= 8.14D-06 DEPred=-2.65D-05 R=-3.08D-01 Trust test=-3.08D-01 RLast= 4.14D-01 DXMaxT set to 3.78D-01 ITU= -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00018 0.00284 0.00556 0.00634 0.02076 Eigenvalues --- 0.03098 0.04210 0.05530 0.05698 0.05883 Eigenvalues --- 0.07113 0.08157 0.08453 0.11013 0.13496 Eigenvalues --- 0.14738 0.15927 0.15969 0.15989 0.16036 Eigenvalues --- 0.16085 0.16281 0.16761 0.17264 0.24745 Eigenvalues --- 0.26643 0.28878 0.29886 0.31632 0.32272 Eigenvalues --- 0.32510 0.32894 0.33455 0.33813 0.34349 Eigenvalues --- 0.34717 0.34877 0.35089 0.35728 0.38798 Eigenvalues --- 0.44061 0.56613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.36723641D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37095 0.60086 0.06638 -1.61361 1.57543 Iteration 1 RMS(Cart)= 0.02007898 RMS(Int)= 0.00032839 Iteration 2 RMS(Cart)= 0.00020683 RMS(Int)= 0.00027681 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75493 -0.00028 0.00053 0.00012 0.00066 2.75559 R2 2.06941 0.00004 0.00076 0.00023 0.00099 2.07040 R3 2.08660 0.00029 -0.00147 0.00030 -0.00117 2.08543 R4 2.05443 0.00007 -0.00038 0.00017 -0.00021 2.05422 R5 2.75893 -0.00015 -0.00085 -0.00020 -0.00105 2.75788 R6 2.75289 0.00084 0.00001 -0.00002 -0.00001 2.75288 R7 2.05564 0.00010 0.00008 0.00007 0.00016 2.05579 R8 2.08884 0.00005 0.00072 0.00030 0.00101 2.08985 R9 2.06784 -0.00001 -0.00035 -0.00031 -0.00066 2.06718 R10 2.87262 -0.00040 -0.00024 0.00026 0.00002 2.87264 R11 2.08222 -0.00017 -0.00182 -0.00013 -0.00195 2.08027 R12 2.09899 -0.00021 0.00178 0.00026 0.00203 2.10102 R13 2.05838 0.00001 0.00001 -0.00004 -0.00003 2.05835 R14 2.06090 0.00001 -0.00008 -0.00005 -0.00012 2.06077 R15 2.06155 0.00009 0.00006 0.00010 0.00016 2.06171 A1 1.92948 -0.00003 -0.00426 -0.00091 -0.00517 1.92430 A2 1.84606 -0.00021 0.00523 0.00033 0.00553 1.85159 A3 1.98933 0.00019 -0.00035 0.00077 0.00037 1.98970 A4 1.81842 0.00000 -0.00142 0.00022 -0.00117 1.81725 A5 1.95859 0.00006 -0.00150 -0.00042 -0.00195 1.95663 A6 1.91042 -0.00004 0.00292 0.00003 0.00287 1.91329 A7 2.08447 0.00027 -0.00001 0.00104 0.00106 2.08553 A8 2.11201 0.00030 -0.00090 -0.00001 -0.00089 2.11112 A9 2.08663 -0.00058 0.00079 -0.00099 -0.00017 2.08645 A10 1.99442 0.00002 0.00019 -0.00025 -0.00016 1.99426 A11 1.82436 -0.00003 -0.00326 -0.00096 -0.00426 1.82010 A12 1.93845 0.00001 0.00173 0.00160 0.00329 1.94174 A13 1.90404 -0.00004 -0.00126 -0.00110 -0.00245 1.90159 A14 1.96210 0.00000 0.00180 0.00026 0.00198 1.96408 A15 1.82705 0.00004 0.00062 0.00032 0.00099 1.82804 A16 2.08453 -0.00054 -0.00195 0.00048 -0.00042 2.08411 A17 1.86220 0.00047 0.00896 -0.00010 0.00936 1.87155 A18 1.77837 0.00019 -0.00902 -0.00132 -0.00993 1.76844 A19 1.97983 0.00002 0.00182 -0.00030 0.00236 1.98219 A20 1.95325 0.00016 -0.00372 -0.00043 -0.00334 1.94991 A21 1.77010 -0.00025 0.00010 0.00183 0.00107 1.77116 A22 1.90887 -0.00004 0.00043 -0.00050 -0.00007 1.90879 A23 1.95092 0.00009 0.00031 0.00067 0.00098 1.95190 A24 1.94232 -0.00005 -0.00077 -0.00059 -0.00136 1.94095 A25 1.87993 -0.00001 0.00007 0.00007 0.00015 1.88008 A26 1.87986 0.00002 0.00019 0.00017 0.00035 1.88021 A27 1.89956 -0.00001 -0.00021 0.00019 -0.00002 1.89954 D1 2.34459 0.00014 -0.01535 -0.00945 -0.02477 2.31982 D2 -0.81123 0.00011 -0.01830 -0.00676 -0.02504 -0.83626 D3 -1.98029 0.00001 -0.01616 -0.00944 -0.02564 -2.00593 D4 1.14708 -0.00002 -0.01911 -0.00675 -0.02590 1.12117 D5 0.11930 -0.00008 -0.00935 -0.00873 -0.01806 0.10125 D6 -3.03652 -0.00011 -0.01230 -0.00603 -0.01832 -3.05484 D7 2.94881 0.00002 -0.00377 -0.00095 -0.00473 2.94409 D8 -1.25432 -0.00004 -0.00761 -0.00307 -0.01061 -1.26493 D9 0.70669 -0.00001 -0.00772 -0.00250 -0.01026 0.69644 D10 -0.17876 0.00004 -0.00082 -0.00362 -0.00446 -0.18322 D11 1.90129 -0.00001 -0.00466 -0.00573 -0.01035 1.89094 D12 -2.42088 0.00001 -0.00477 -0.00516 -0.00999 -2.43087 D13 0.14449 0.00015 0.02077 0.00533 0.02608 0.17057 D14 2.41764 0.00018 0.03391 0.00522 0.03852 2.45616 D15 -2.01678 0.00012 0.03145 0.00668 0.03876 -1.97802 D16 -3.01135 0.00013 0.01780 0.00805 0.02583 -2.98552 D17 -0.73819 0.00016 0.03095 0.00793 0.03826 -0.69993 D18 1.11057 0.00010 0.02848 0.00940 0.03850 1.14908 D19 -3.09033 0.00005 0.00202 0.00050 0.00254 -3.08779 D20 -1.01003 0.00007 0.00259 0.00069 0.00330 -1.00673 D21 1.11799 0.00009 0.00199 0.00098 0.00299 1.12097 D22 0.97337 -0.00015 -0.01423 0.00051 -0.01366 0.95971 D23 3.05368 -0.00013 -0.01365 0.00069 -0.01290 3.04077 D24 -1.10150 -0.00012 -0.01426 0.00098 -0.01321 -1.11471 D25 -1.01655 0.00005 -0.01291 -0.00132 -0.01431 -1.03086 D26 1.06375 0.00007 -0.01233 -0.00114 -0.01355 1.05020 D27 -3.09142 0.00008 -0.01294 -0.00084 -0.01386 -3.10528 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.058581 0.001800 NO RMS Displacement 0.020074 0.001200 NO Predicted change in Energy=-2.621862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011462 0.090454 0.023211 2 6 0 0.033315 0.011088 1.479081 3 6 0 1.310984 -0.117855 2.172486 4 1 0 1.251491 0.024273 3.249398 5 1 0 1.630893 -1.155803 1.964300 6 1 0 2.078778 0.508322 1.708782 7 6 0 -1.199911 0.076668 2.251739 8 6 0 -2.536718 0.004717 1.531610 9 1 0 -3.343085 0.123054 2.254243 10 1 0 -2.639483 0.794980 0.787203 11 1 0 -2.669294 -0.960710 1.041022 12 1 0 -1.105706 -0.644439 3.078151 13 1 0 -1.071754 1.043328 2.785850 14 1 0 -0.746164 -0.589160 -0.382362 15 1 0 -0.370010 1.096405 -0.222534 16 1 0 0.982965 -0.055322 -0.442196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458196 0.000000 3 C 2.520225 1.459409 0.000000 4 H 3.456926 2.148987 1.087878 0.000000 5 H 2.818429 2.036989 1.105902 1.785498 0.000000 6 H 2.699919 2.117527 1.093904 1.814443 1.742183 7 C 2.536524 1.456760 2.519665 2.647157 3.100816 8 C 2.962405 2.570578 3.902635 4.159532 4.347759 9 H 4.028840 3.466049 4.661017 4.702151 5.143929 10 H 2.847376 2.870023 4.284678 4.668626 4.840167 11 H 3.054069 2.905233 4.222940 4.606481 4.402512 12 H 3.334785 2.069809 2.633991 2.456191 2.998521 13 H 3.116649 1.998585 2.720661 2.578917 3.579863 14 H 1.095610 2.105435 3.313795 4.190061 3.387965 15 H 1.103561 2.058173 3.168010 3.979075 3.722673 16 H 1.087048 2.144190 2.635919 3.702203 2.724351 6 7 8 9 10 6 H 0.000000 7 C 3.351258 0.000000 8 C 4.646269 1.520137 0.000000 9 H 5.462835 2.143678 1.089233 0.000000 10 H 4.815960 2.175593 1.090513 1.760326 0.000000 11 H 5.014792 2.168196 1.091009 1.760808 1.774192 12 H 3.653076 1.100830 2.204765 2.504743 3.110119 13 H 3.372263 1.111814 2.190423 2.507680 2.552262 14 H 3.682071 2.754579 2.687390 3.768678 2.620760 15 H 3.173702 2.801896 2.993899 3.990114 2.502186 16 H 2.478953 3.469821 4.035801 5.100717 3.918746 11 12 13 14 15 11 H 0.000000 12 H 2.587417 0.000000 13 H 3.100439 1.713228 0.000000 14 H 2.421260 3.479580 3.578910 0.000000 15 H 3.333916 3.803460 3.089601 1.734407 0.000000 16 H 4.044584 4.135511 3.981103 1.810649 1.790326 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.508049 1.455427 0.015023 2 6 0 0.527945 -0.002633 0.013382 3 6 0 1.806872 -0.703654 -0.039426 4 1 0 1.739818 -1.771458 0.157494 5 1 0 2.159033 -0.551100 -1.076601 6 1 0 2.556526 -0.208542 0.584680 7 6 0 -0.709028 -0.769034 0.081756 8 6 0 -2.040835 -0.051870 -0.069183 9 1 0 -2.852616 -0.766116 0.062325 10 1 0 -2.165508 0.733435 0.677122 11 1 0 -2.142316 0.387151 -1.062794 12 1 0 -0.595275 -1.632559 -0.591454 13 1 0 -0.612132 -1.251446 1.078761 14 1 0 -0.227193 1.825534 -0.708028 15 1 0 0.096699 1.754560 0.994389 16 1 0 1.484954 1.911127 -0.125210 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8927109 3.5369130 2.6020103 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8911746708 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= 201 RedAO= T EigKep= 1.92D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002492 0.000111 0.000191 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536820176 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.74611758D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267755780 words. Actual scratch disk usage= 245310724 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958141816D-01 E2= -0.8548797054D-01 alpha-beta T2 = 0.1876594223D+00 E2= -0.5848994859D+00 beta-beta T2 = 0.2958141816D-01 E2= -0.8548797054D-01 ANorm= 0.1116611955D+01 E2 = -0.7558754270D+00 EUMP2 = -0.19629269560262D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.88D-04 Max=7.65D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=6.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.62D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=2.04D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.13D-06 Max=4.59D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.08D-07 Max=8.86D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.00D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.30D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-08 Max=2.93D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.72D-09 Max=5.30D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-09 Max=2.07D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.94D-10 Max=4.91D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.34D-11 Max=4.09D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000153866 -0.000449113 0.000325410 2 6 0.000336685 0.000074753 -0.001301667 3 6 -0.000147745 -0.000087158 0.000082344 4 1 0.000033282 -0.000020306 0.000088054 5 1 -0.000014435 -0.000015209 0.000057980 6 1 0.000003662 0.000025817 0.000021623 7 6 -0.000350841 -0.000218122 0.000575732 8 6 0.000360053 0.000061848 0.000031232 9 1 -0.000012486 -0.000010297 0.000007802 10 1 -0.000048412 -0.000013981 -0.000003701 11 1 0.000005514 -0.000070532 -0.000008205 12 1 -0.000158735 0.000408458 0.000184979 13 1 -0.000079623 -0.000203007 0.000009419 14 1 -0.000091860 0.000069562 0.000000880 15 1 -0.000060162 0.000308496 -0.000004845 16 1 0.000071237 0.000138792 -0.000067041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301667 RMS 0.000260381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661679 RMS 0.000157211 Search for a local minimum. Step number 15 out of a maximum of 79 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 10 11 12 13 14 15 DE= -2.83D-05 DEPred=-2.62D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 6.3648D-01 3.3467D-01 Trust test= 1.08D+00 RLast= 1.12D-01 DXMaxT set to 3.78D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00030 0.00231 0.00470 0.00664 0.02087 Eigenvalues --- 0.02946 0.04626 0.05336 0.05666 0.05872 Eigenvalues --- 0.06000 0.08095 0.08244 0.10959 0.13502 Eigenvalues --- 0.14938 0.15099 0.15963 0.15997 0.16020 Eigenvalues --- 0.16053 0.16268 0.16368 0.16874 0.23974 Eigenvalues --- 0.26295 0.28779 0.29276 0.31262 0.32012 Eigenvalues --- 0.32439 0.33024 0.33451 0.33686 0.34345 Eigenvalues --- 0.34701 0.34878 0.35089 0.35780 0.37894 Eigenvalues --- 0.42027 0.48800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.50844168D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31712 -1.56325 0.42648 -0.68753 0.50718 Iteration 1 RMS(Cart)= 0.05366445 RMS(Int)= 0.00130871 Iteration 2 RMS(Cart)= 0.00151498 RMS(Int)= 0.00003819 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75559 -0.00025 0.00181 -0.00026 0.00155 2.75714 R2 2.07040 0.00002 0.00203 0.00009 0.00211 2.07252 R3 2.08543 0.00030 -0.00275 0.00034 -0.00241 2.08302 R4 2.05422 0.00007 -0.00043 0.00013 -0.00030 2.05393 R5 2.75788 0.00002 -0.00178 0.00028 -0.00149 2.75639 R6 2.75288 0.00066 -0.00054 0.00013 -0.00042 2.75246 R7 2.05579 0.00008 0.00030 0.00007 0.00037 2.05617 R8 2.08985 0.00000 0.00174 0.00016 0.00190 2.09175 R9 2.06718 0.00001 -0.00111 -0.00018 -0.00129 2.06589 R10 2.87264 -0.00028 0.00002 0.00041 0.00043 2.87308 R11 2.08027 -0.00014 -0.00530 -0.00009 -0.00539 2.07488 R12 2.10102 -0.00018 0.00571 -0.00003 0.00568 2.10670 R13 2.05835 0.00001 -0.00005 0.00001 -0.00004 2.05831 R14 2.06077 0.00000 -0.00031 -0.00007 -0.00038 2.06039 R15 2.06171 0.00007 0.00033 0.00003 0.00036 2.06207 A1 1.92430 0.00003 -0.01110 -0.00011 -0.01124 1.91307 A2 1.85159 -0.00016 0.01350 0.00021 0.01368 1.86527 A3 1.98970 0.00010 -0.00045 0.00004 -0.00052 1.98918 A4 1.81725 0.00001 -0.00201 0.00057 -0.00137 1.81588 A5 1.95663 0.00006 -0.00442 -0.00011 -0.00461 1.95202 A6 1.91329 -0.00006 0.00581 -0.00053 0.00516 1.91845 A7 2.08553 0.00025 0.00171 0.00092 0.00264 2.08816 A8 2.11112 0.00025 -0.00188 -0.00008 -0.00194 2.10918 A9 2.08645 -0.00050 0.00006 -0.00082 -0.00075 2.08570 A10 1.99426 0.00004 -0.00013 -0.00018 -0.00039 1.99387 A11 1.82010 0.00001 -0.00808 -0.00047 -0.00857 1.81153 A12 1.94174 0.00001 0.00599 0.00129 0.00725 1.94899 A13 1.90159 -0.00006 -0.00442 -0.00120 -0.00570 1.89588 A14 1.96408 -0.00003 0.00382 -0.00018 0.00357 1.96765 A15 1.82804 0.00002 0.00178 0.00069 0.00252 1.83056 A16 2.08411 -0.00040 -0.00149 0.00021 -0.00123 2.08288 A17 1.87155 0.00036 0.02504 -0.00029 0.02480 1.89636 A18 1.76844 0.00013 -0.02747 -0.00084 -0.02832 1.74012 A19 1.98219 0.00000 0.00674 -0.00034 0.00645 1.98864 A20 1.94991 0.00013 -0.00912 -0.00020 -0.00931 1.94060 A21 1.77116 -0.00018 0.00233 0.00165 0.00395 1.77512 A22 1.90879 -0.00001 0.00030 0.00005 0.00035 1.90915 A23 1.95190 0.00008 0.00226 0.00052 0.00279 1.95469 A24 1.94095 -0.00005 -0.00354 -0.00048 -0.00401 1.93694 A25 1.88008 -0.00003 0.00027 -0.00015 0.00012 1.88020 A26 1.88021 0.00000 0.00088 -0.00002 0.00085 1.88106 A27 1.89954 -0.00001 -0.00009 0.00006 -0.00003 1.89951 D1 2.31982 0.00011 -0.05217 -0.00438 -0.05650 2.26332 D2 -0.83626 0.00008 -0.05695 -0.00309 -0.05998 -0.89624 D3 -2.00593 0.00004 -0.05260 -0.00367 -0.05634 -2.06226 D4 1.12117 0.00001 -0.05737 -0.00237 -0.05982 1.06136 D5 0.10125 -0.00008 -0.03646 -0.00416 -0.04061 0.06064 D6 -3.05484 -0.00011 -0.04124 -0.00287 -0.04409 -3.09893 D7 2.94409 0.00000 -0.00979 -0.00235 -0.01214 2.93194 D8 -1.26493 -0.00004 -0.02069 -0.00422 -0.02485 -1.28978 D9 0.69644 0.00000 -0.02018 -0.00310 -0.02333 0.67311 D10 -0.18322 0.00002 -0.00505 -0.00364 -0.00870 -0.19192 D11 1.89094 -0.00002 -0.01595 -0.00550 -0.02141 1.86954 D12 -2.43087 0.00002 -0.01545 -0.00438 -0.01988 -2.45075 D13 0.17057 0.00014 0.06862 0.00456 0.07317 0.24374 D14 2.45616 0.00015 0.10364 0.00396 0.10758 2.56374 D15 -1.97802 0.00011 0.10256 0.00536 0.10793 -1.87009 D16 -2.98552 0.00011 0.06385 0.00587 0.06972 -2.91580 D17 -0.69993 0.00013 0.09887 0.00528 0.10413 -0.59580 D18 1.14908 0.00009 0.09779 0.00667 0.10448 1.25356 D19 -3.08779 0.00004 0.00661 -0.00016 0.00643 -3.08136 D20 -1.00673 0.00006 0.00856 0.00002 0.00856 -0.99817 D21 1.12097 0.00007 0.00751 0.00013 0.00762 1.12859 D22 0.95971 -0.00011 -0.03803 0.00042 -0.03760 0.92212 D23 3.04077 -0.00010 -0.03608 0.00061 -0.03546 3.00531 D24 -1.11471 -0.00009 -0.03713 0.00071 -0.03641 -1.15111 D25 -1.03086 0.00003 -0.03919 -0.00132 -0.04050 -1.07136 D26 1.05020 0.00004 -0.03723 -0.00114 -0.03837 1.01184 D27 -3.10528 0.00005 -0.03828 -0.00103 -0.03931 3.13860 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.163303 0.001800 NO RMS Displacement 0.053643 0.001200 NO Predicted change in Energy=-5.407833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014763 0.134517 0.024920 2 6 0 0.035175 0.018811 1.479196 3 6 0 1.307562 -0.152451 2.171487 4 1 0 1.249999 -0.023614 3.250373 5 1 0 1.586621 -1.201522 1.955102 6 1 0 2.099099 0.448364 1.715822 7 6 0 -1.197268 0.094378 2.251778 8 6 0 -2.533477 -0.025289 1.536416 9 1 0 -3.341299 0.113987 2.253639 10 1 0 -2.648175 0.728183 0.756734 11 1 0 -2.650691 -1.014299 1.090504 12 1 0 -1.101925 -0.558023 3.129755 13 1 0 -1.072531 1.104739 2.706124 14 1 0 -0.719823 -0.566329 -0.389824 15 1 0 -0.400428 1.127947 -0.211182 16 1 0 0.990163 0.020602 -0.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459015 0.000000 3 C 2.522187 1.458618 0.000000 4 H 3.457509 2.148178 1.088076 0.000000 5 H 2.825127 2.030440 1.106909 1.782838 0.000000 6 H 2.702241 2.121389 1.093224 1.816199 1.744136 7 C 2.535651 1.456540 2.518242 2.645795 3.085030 8 C 2.967100 2.569667 3.895261 4.153594 4.305116 9 H 4.028742 3.465457 4.657214 4.700259 5.109216 10 H 2.824754 2.868018 4.292423 4.688198 4.805553 11 H 3.091909 2.903838 4.192740 4.567480 4.328671 12 H 3.371439 2.085684 2.624574 2.414889 3.003694 13 H 3.051621 1.977777 2.744303 2.638851 3.599161 14 H 1.096729 2.098963 3.292703 4.174419 3.349900 15 H 1.102285 2.068165 3.199024 4.004044 3.750676 16 H 1.086891 2.144439 2.637241 3.700631 2.754992 6 7 8 9 10 6 H 0.000000 7 C 3.358361 0.000000 8 C 4.660181 1.520367 0.000000 9 H 5.477133 2.144121 1.089212 0.000000 10 H 4.851264 2.177612 1.090311 1.760221 0.000000 11 H 5.009083 2.165677 1.091200 1.761491 1.774163 12 H 3.641232 1.097980 2.207233 2.496793 3.110698 13 H 3.386851 1.114818 2.186216 2.516672 2.534673 14 H 3.661921 2.764515 2.700456 3.784556 2.590154 15 H 3.228438 2.787362 2.988971 3.968901 2.479726 16 H 2.462518 3.469956 4.040762 5.102020 3.895177 11 12 13 14 15 11 H 0.000000 12 H 2.601040 0.000000 13 H 3.096956 1.716131 0.000000 14 H 2.473924 3.540269 3.535783 0.000000 15 H 3.368574 3.807420 2.993815 1.733349 0.000000 16 H 4.083126 4.178627 3.915809 1.808631 1.792403 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.512827 1.456340 0.025859 2 6 0 0.528657 -0.002578 0.020412 3 6 0 1.801777 -0.709938 -0.059419 4 1 0 1.734366 -1.775875 0.148288 5 1 0 2.113595 -0.574031 -1.112769 6 1 0 2.577319 -0.212931 0.529358 7 6 0 -0.709772 -0.763261 0.116133 8 6 0 -2.037768 -0.054584 -0.097689 9 1 0 -2.853394 -0.756654 0.070340 10 1 0 -2.170848 0.779962 0.591224 11 1 0 -2.122578 0.316010 -1.120521 12 1 0 -0.599636 -1.688154 -0.465249 13 1 0 -0.618134 -1.140683 1.161108 14 1 0 -0.197942 1.819553 -0.726270 15 1 0 0.069132 1.767889 0.985601 16 1 0 1.493791 1.909043 -0.092884 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8585503 3.5412670 2.6075295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.9074757111 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= 201 RedAO= T EigKep= 2.12D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006903 0.000196 0.001102 Ang= 0.80 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536795812 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71591362D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958845822D-01 E2= -0.8549587313D-01 alpha-beta T2 = 0.1877020206D+00 E2= -0.5849465638D+00 beta-beta T2 = 0.2958845822D-01 E2= -0.8549587313D-01 ANorm= 0.1116637335D+01 E2 = -0.7559383101D+00 EUMP2 = -0.19629273412191D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.16D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.87D-04 Max=7.77D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=6.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.94D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.16D-06 Max=4.58D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.25D-07 Max=9.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.39D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.77D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.87D-09 Max=6.30D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-09 Max=2.29D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.02D-10 Max=5.07D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.64D-11 Max=5.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000170056 -0.000448741 0.000072478 2 6 -0.000007406 0.000170001 -0.000183139 3 6 0.000065306 -0.000093579 -0.000027670 4 1 0.000041682 0.000009671 0.000029397 5 1 -0.000034470 -0.000008770 0.000091108 6 1 0.000009631 0.000019798 0.000031464 7 6 0.000078111 0.000250736 0.000174049 8 6 -0.000057127 0.000015515 -0.000046748 9 1 0.000003993 -0.000007719 0.000011288 10 1 -0.000000690 -0.000012821 0.000006262 11 1 0.000008982 -0.000025234 0.000015889 12 1 0.000008056 -0.000135361 -0.000034331 13 1 -0.000060995 -0.000069985 -0.000082738 14 1 0.000042997 0.000022634 -0.000047701 15 1 0.000014258 0.000208622 0.000027529 16 1 0.000057730 0.000105233 -0.000037137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448741 RMS 0.000105260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176753 RMS 0.000054556 Search for a local minimum. Step number 16 out of a maximum of 79 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 13 14 15 16 DE= -3.85D-05 DEPred=-5.41D-05 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 6.3648D-01 8.7783D-01 Trust test= 7.12D-01 RLast= 2.93D-01 DXMaxT set to 6.36D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00057 0.00280 0.00474 0.00634 0.02066 Eigenvalues --- 0.02562 0.04733 0.05299 0.05637 0.05924 Eigenvalues --- 0.05967 0.07953 0.08131 0.10812 0.13588 Eigenvalues --- 0.14336 0.15200 0.15948 0.15990 0.16005 Eigenvalues --- 0.16057 0.16252 0.16328 0.16902 0.23589 Eigenvalues --- 0.26396 0.28627 0.29265 0.31284 0.31975 Eigenvalues --- 0.32420 0.33089 0.33452 0.33608 0.34337 Eigenvalues --- 0.34697 0.34878 0.35088 0.35699 0.37782 Eigenvalues --- 0.42116 0.48360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.60762480D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29033 -0.71538 0.49129 -0.17983 0.11359 Iteration 1 RMS(Cart)= 0.00900009 RMS(Int)= 0.00007071 Iteration 2 RMS(Cart)= 0.00004912 RMS(Int)= 0.00005238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75714 -0.00002 -0.00068 0.00007 -0.00062 2.75652 R2 2.07252 -0.00003 -0.00038 0.00004 -0.00034 2.07218 R3 2.08302 0.00018 0.00079 0.00007 0.00086 2.08388 R4 2.05393 0.00006 0.00006 0.00014 0.00020 2.05412 R5 2.75639 0.00014 0.00018 0.00017 0.00035 2.75674 R6 2.75246 0.00004 0.00049 0.00012 0.00061 2.75307 R7 2.05617 0.00003 -0.00004 0.00011 0.00007 2.05623 R8 2.09175 -0.00002 -0.00013 -0.00007 -0.00020 2.09156 R9 2.06589 0.00000 0.00011 -0.00001 0.00010 2.06599 R10 2.87308 0.00005 0.00005 -0.00001 0.00005 2.87312 R11 2.07488 0.00005 0.00118 -0.00004 0.00114 2.07602 R12 2.10670 -0.00010 -0.00143 -0.00015 -0.00158 2.10513 R13 2.05831 0.00000 0.00002 0.00000 0.00002 2.05833 R14 2.06039 -0.00001 0.00004 -0.00001 0.00004 2.06043 R15 2.06207 0.00002 -0.00004 0.00002 -0.00002 2.06205 A1 1.91307 0.00014 0.00221 0.00012 0.00237 1.91544 A2 1.86527 -0.00014 -0.00345 0.00016 -0.00327 1.86200 A3 1.98918 0.00002 0.00062 -0.00015 0.00058 1.98976 A4 1.81588 0.00005 0.00013 0.00049 0.00055 1.81643 A5 1.95202 -0.00002 0.00102 -0.00011 0.00101 1.95303 A6 1.91845 -0.00005 -0.00113 -0.00045 -0.00149 1.91696 A7 2.08816 0.00010 0.00025 -0.00001 0.00023 2.08839 A8 2.10918 0.00001 0.00017 0.00034 0.00050 2.10968 A9 2.08570 -0.00011 -0.00037 -0.00032 -0.00070 2.08500 A10 1.99387 0.00003 -0.00003 -0.00015 -0.00013 1.99374 A11 1.81153 0.00002 0.00109 -0.00007 0.00103 1.81257 A12 1.94899 0.00002 -0.00057 0.00020 -0.00035 1.94864 A13 1.89588 -0.00006 0.00039 -0.00048 -0.00004 1.89585 A14 1.96765 -0.00005 -0.00061 -0.00022 -0.00080 1.96685 A15 1.83056 0.00003 -0.00025 0.00079 0.00052 1.83108 A16 2.08288 0.00003 0.00020 -0.00042 -0.00006 2.08282 A17 1.89636 -0.00004 -0.00567 0.00014 -0.00547 1.89088 A18 1.74012 0.00003 0.00622 0.00043 0.00674 1.74686 A19 1.98864 -0.00003 -0.00194 -0.00022 -0.00205 1.98659 A20 1.94060 -0.00004 0.00190 -0.00013 0.00191 1.94251 A21 1.77512 0.00006 0.00000 0.00041 0.00027 1.77539 A22 1.90915 -0.00001 -0.00011 -0.00014 -0.00025 1.90889 A23 1.95469 0.00002 -0.00021 -0.00004 -0.00026 1.95443 A24 1.93694 -0.00003 0.00066 -0.00014 0.00051 1.93745 A25 1.88020 0.00001 -0.00007 0.00010 0.00003 1.88023 A26 1.88106 0.00001 -0.00030 0.00014 -0.00017 1.88089 A27 1.89951 0.00001 0.00002 0.00011 0.00012 1.89963 D1 2.26332 0.00000 0.01055 -0.00343 0.00705 2.27037 D2 -0.89624 0.00002 0.01210 -0.00286 0.00917 -0.88707 D3 -2.06226 0.00005 0.00981 -0.00273 0.00714 -2.05512 D4 1.06136 0.00006 0.01136 -0.00215 0.00927 1.07062 D5 0.06064 -0.00010 0.00657 -0.00327 0.00331 0.06395 D6 -3.09893 -0.00008 0.00812 -0.00269 0.00544 -3.09349 D7 2.93194 -0.00001 0.00219 -0.00324 -0.00104 2.93090 D8 -1.28978 -0.00005 0.00349 -0.00395 -0.00049 -1.29027 D9 0.67311 0.00001 0.00347 -0.00298 0.00051 0.67362 D10 -0.19192 -0.00003 0.00066 -0.00381 -0.00315 -0.19507 D11 1.86954 -0.00007 0.00196 -0.00452 -0.00259 1.86694 D12 -2.45075 -0.00001 0.00194 -0.00355 -0.00159 -2.45235 D13 0.24374 0.00002 -0.01345 0.00119 -0.01226 0.23148 D14 2.56374 -0.00005 -0.02177 0.00061 -0.02126 2.54248 D15 -1.87009 0.00002 -0.02116 0.00126 -0.01980 -1.88989 D16 -2.91580 0.00003 -0.01189 0.00177 -0.01013 -2.92593 D17 -0.59580 -0.00003 -0.02022 0.00118 -0.01913 -0.61493 D18 1.25356 0.00004 -0.01961 0.00183 -0.01768 1.23588 D19 -3.08136 -0.00004 -0.00136 -0.00048 -0.00182 -3.08318 D20 -0.99817 -0.00003 -0.00165 -0.00047 -0.00211 -1.00028 D21 1.12859 -0.00002 -0.00132 -0.00047 -0.00177 1.12682 D22 0.92212 0.00003 0.00906 -0.00001 0.00906 0.93117 D23 3.00531 0.00004 0.00876 0.00000 0.00876 3.01407 D24 -1.15111 0.00004 0.00910 0.00000 0.00911 -1.14201 D25 -1.07136 0.00000 0.00905 -0.00030 0.00874 -1.06262 D26 1.01184 0.00001 0.00875 -0.00029 0.00844 1.02028 D27 3.13860 0.00001 0.00909 -0.00029 0.00879 -3.13580 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.030810 0.001800 NO RMS Displacement 0.009001 0.001200 NO Predicted change in Energy=-5.479478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014159 0.127581 0.024044 2 6 0 0.035225 0.018673 1.478508 3 6 0 1.308183 -0.146582 2.171599 4 1 0 1.250444 -0.011824 3.249788 5 1 0 1.590222 -1.195952 1.961140 6 1 0 2.098038 0.454412 1.713137 7 6 0 -1.197344 0.092369 2.251680 8 6 0 -2.533769 -0.020298 1.535536 9 1 0 -3.341192 0.114698 2.254041 10 1 0 -2.647440 0.739387 0.761729 11 1 0 -2.652783 -1.005678 1.082153 12 1 0 -1.101375 -0.574327 3.119547 13 1 0 -1.073314 1.094777 2.721525 14 1 0 -0.723423 -0.570764 -0.389123 15 1 0 -0.396882 1.123017 -0.212993 16 1 0 0.989017 0.010510 -0.442329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458689 0.000000 3 C 2.522233 1.458803 0.000000 4 H 3.457349 2.148283 1.088111 0.000000 5 H 2.826315 2.031321 1.106805 1.782756 0.000000 6 H 2.702297 2.121348 1.093276 1.815789 1.744444 7 C 2.536009 1.456863 2.518169 2.645513 3.084592 8 C 2.966212 2.569922 3.896296 4.154395 4.309362 9 H 4.028826 3.465669 4.657441 4.700068 5.111012 10 H 2.828886 2.868779 4.291809 4.684897 4.810603 11 H 3.084874 2.903752 4.196926 4.574010 4.337270 12 H 3.364407 2.082431 2.624412 2.421657 2.995500 13 H 3.065040 1.982914 2.741335 2.627447 3.594447 14 H 1.096549 2.100246 3.296157 4.177349 3.356717 15 H 1.102739 2.065785 3.194590 3.999050 3.748740 16 H 1.086995 2.144621 2.638023 3.701428 2.755660 6 7 8 9 10 6 H 0.000000 7 C 3.358667 0.000000 8 C 4.659456 1.520391 0.000000 9 H 5.476606 2.143966 1.089223 0.000000 10 H 4.848294 2.177468 1.090330 1.760262 0.000000 11 H 5.010020 2.166057 1.091189 1.761384 1.774247 12 H 3.643150 1.098584 2.206307 2.498127 3.110541 13 H 3.388862 1.113984 2.186983 2.514432 2.538696 14 H 3.664850 2.763728 2.699015 3.782710 2.596691 15 H 3.222055 2.788832 2.988446 3.971388 2.482391 16 H 2.464347 3.470527 4.040163 5.102154 3.899338 11 12 13 14 15 11 H 0.000000 12 H 2.596903 0.000000 13 H 3.097446 1.716135 0.000000 14 H 2.465002 3.528970 3.545784 0.000000 15 H 3.361225 3.805668 3.011603 1.733940 0.000000 16 H 4.076688 4.171179 3.929225 1.809188 1.791922 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.511772 1.456552 0.023997 2 6 0 0.528758 -0.002032 0.020033 3 6 0 1.802607 -0.708848 -0.056295 4 1 0 1.735357 -1.774449 0.153363 5 1 0 2.117333 -0.574884 -1.108920 6 1 0 2.576226 -0.210809 0.534233 7 6 0 -0.709376 -0.764382 0.111126 8 6 0 -2.038137 -0.054290 -0.093213 9 1 0 -2.852903 -0.758951 0.068074 10 1 0 -2.170823 0.772253 0.605387 11 1 0 -2.124980 0.327713 -1.111656 12 1 0 -0.597674 -1.678033 -0.488583 13 1 0 -0.618117 -1.161599 1.147876 14 1 0 -0.202238 1.820781 -0.724299 15 1 0 0.072003 1.765443 0.986922 16 1 0 1.492076 1.910529 -0.096281 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8614543 3.5410531 2.6065890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8996065735 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= 201 RedAO= T EigKep= 2.08D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001100 -0.000037 -0.000231 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536825144 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.72108425D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958577205D-01 E2= -0.8548970948D-01 alpha-beta T2 = 0.1876929482D+00 E2= -0.5849302565D+00 beta-beta T2 = 0.2958577205D-01 E2= -0.8548970948D-01 ANorm= 0.1116630867D+01 E2 = -0.7559096754D+00 EUMP2 = -0.19629273481947D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.87D-04 Max=7.74D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=6.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.55D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.19D-07 Max=8.93D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.03D-07 Max=3.06D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.33D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-08 Max=3.20D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-09 Max=6.21D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-09 Max=2.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=5.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.58D-11 Max=5.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000008569 -0.000185779 0.000046590 2 6 0.000047993 0.000023535 -0.000250304 3 6 0.000037955 0.000023129 0.000022336 4 1 0.000009968 0.000000947 0.000020978 5 1 -0.000026924 0.000007526 0.000022020 6 1 0.000006459 -0.000020291 0.000001952 7 6 -0.000037888 -0.000092791 0.000152740 8 6 0.000050029 0.000023002 -0.000014366 9 1 -0.000006609 -0.000007421 -0.000001246 10 1 -0.000009105 -0.000002770 -0.000001391 11 1 -0.000002337 -0.000011411 0.000001514 12 1 -0.000036570 0.000087745 0.000025917 13 1 -0.000012519 -0.000043204 -0.000027635 14 1 -0.000013197 0.000062533 -0.000014756 15 1 -0.000013085 0.000095669 0.000004803 16 1 0.000014400 0.000039581 0.000010847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250304 RMS 0.000059858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116091 RMS 0.000034629 Search for a local minimum. Step number 17 out of a maximum of 79 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 12 13 14 15 16 17 DE= -6.98D-07 DEPred=-5.48D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.19D-02 DXMaxT set to 6.36D-01 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00069 0.00320 0.00482 0.00604 0.02099 Eigenvalues --- 0.02466 0.04283 0.05426 0.05581 0.05813 Eigenvalues --- 0.06039 0.06914 0.08157 0.10714 0.13552 Eigenvalues --- 0.14247 0.15035 0.15944 0.15990 0.16023 Eigenvalues --- 0.16056 0.16233 0.16316 0.16790 0.23589 Eigenvalues --- 0.26091 0.28471 0.29245 0.31202 0.32040 Eigenvalues --- 0.32387 0.32818 0.33438 0.33569 0.34332 Eigenvalues --- 0.34690 0.34877 0.35089 0.35689 0.36377 Eigenvalues --- 0.42342 0.47900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.84687053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32494 0.12721 -1.17836 0.76371 -0.03750 Iteration 1 RMS(Cart)= 0.00430771 RMS(Int)= 0.00002487 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00002368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75652 -0.00005 -0.00005 0.00003 -0.00002 2.75650 R2 2.07218 -0.00003 0.00009 -0.00014 -0.00005 2.07213 R3 2.08388 0.00009 0.00006 0.00012 0.00018 2.08406 R4 2.05412 0.00000 0.00008 0.00000 0.00009 2.05421 R5 2.75674 0.00005 0.00015 -0.00003 0.00012 2.75686 R6 2.75307 0.00012 0.00006 0.00013 0.00020 2.75327 R7 2.05623 0.00002 0.00007 0.00003 0.00010 2.05633 R8 2.09156 -0.00002 0.00013 -0.00002 0.00010 2.09166 R9 2.06599 -0.00001 -0.00012 -0.00006 -0.00018 2.06581 R10 2.87312 -0.00002 0.00023 0.00003 0.00026 2.87338 R11 2.07602 -0.00004 -0.00030 0.00001 -0.00030 2.07573 R12 2.10513 -0.00005 0.00021 -0.00014 0.00007 2.10520 R13 2.05833 0.00000 0.00001 -0.00001 0.00000 2.05834 R14 2.06043 0.00000 -0.00006 0.00001 -0.00004 2.06038 R15 2.06205 0.00001 0.00002 0.00001 0.00004 2.06209 A1 1.91544 0.00007 -0.00039 0.00071 0.00033 1.91577 A2 1.86200 -0.00006 0.00078 -0.00066 0.00013 1.86213 A3 1.98976 -0.00001 -0.00022 -0.00004 -0.00023 1.98953 A4 1.81643 -0.00001 0.00040 -0.00001 0.00037 1.81680 A5 1.95303 0.00002 -0.00029 0.00025 -0.00003 1.95301 A6 1.91696 -0.00001 -0.00025 -0.00030 -0.00052 1.91644 A7 2.08839 0.00005 0.00051 -0.00001 0.00050 2.08889 A8 2.10968 0.00002 -0.00011 0.00001 -0.00010 2.10958 A9 2.08500 -0.00007 -0.00040 0.00000 -0.00040 2.08461 A10 1.99374 0.00001 -0.00011 -0.00009 -0.00019 1.99355 A11 1.81257 -0.00002 -0.00060 -0.00031 -0.00091 1.81166 A12 1.94864 0.00002 0.00092 0.00021 0.00113 1.94977 A13 1.89585 -0.00001 -0.00090 -0.00007 -0.00096 1.89489 A14 1.96685 -0.00001 -0.00001 0.00014 0.00014 1.96699 A15 1.83108 0.00000 0.00060 0.00008 0.00067 1.83175 A16 2.08282 -0.00009 -0.00017 -0.00010 -0.00018 2.08264 A17 1.89088 0.00008 0.00105 0.00013 0.00121 1.89209 A18 1.74686 0.00002 -0.00165 0.00020 -0.00141 1.74545 A19 1.98659 0.00000 0.00003 -0.00003 0.00006 1.98666 A20 1.94251 0.00002 -0.00066 -0.00013 -0.00072 1.94179 A21 1.77539 -0.00003 0.00113 -0.00004 0.00102 1.77641 A22 1.90889 0.00001 0.00008 -0.00014 -0.00006 1.90883 A23 1.95443 0.00002 0.00034 -0.00001 0.00032 1.95476 A24 1.93745 -0.00001 -0.00042 0.00004 -0.00038 1.93707 A25 1.88023 -0.00001 -0.00004 0.00010 0.00006 1.88029 A26 1.88089 -0.00001 0.00001 -0.00003 -0.00002 1.88087 A27 1.89963 0.00000 0.00003 0.00005 0.00008 1.89971 D1 2.27037 0.00004 -0.00373 0.00253 -0.00122 2.26915 D2 -0.88707 0.00003 -0.00362 0.00237 -0.00126 -0.88833 D3 -2.05512 0.00003 -0.00310 0.00251 -0.00057 -2.05569 D4 1.07062 0.00002 -0.00299 0.00235 -0.00061 1.07001 D5 0.06395 -0.00003 -0.00292 0.00165 -0.00128 0.06267 D6 -3.09349 -0.00004 -0.00281 0.00149 -0.00132 -3.09481 D7 2.93090 -0.00001 -0.00231 -0.00119 -0.00349 2.92741 D8 -1.29027 -0.00003 -0.00381 -0.00151 -0.00533 -1.29560 D9 0.67362 -0.00002 -0.00305 -0.00150 -0.00454 0.66908 D10 -0.19507 0.00000 -0.00242 -0.00103 -0.00345 -0.19852 D11 1.86694 -0.00002 -0.00392 -0.00136 -0.00529 1.86166 D12 -2.45235 -0.00002 -0.00316 -0.00134 -0.00450 -2.45685 D13 0.23148 0.00003 0.00591 -0.00032 0.00559 0.23707 D14 2.54248 0.00003 0.00718 -0.00033 0.00680 2.54928 D15 -1.88989 0.00003 0.00789 -0.00026 0.00769 -1.88220 D16 -2.92593 0.00002 0.00603 -0.00048 0.00555 -2.92038 D17 -0.61493 0.00003 0.00730 -0.00049 0.00676 -0.60817 D18 1.23588 0.00002 0.00801 -0.00041 0.00765 1.24353 D19 -3.08318 0.00002 -0.00001 0.00016 0.00016 -3.08302 D20 -1.00028 0.00002 0.00021 0.00019 0.00040 -0.99988 D21 1.12682 0.00002 0.00019 0.00027 0.00046 1.12728 D22 0.93117 -0.00002 -0.00170 0.00010 -0.00160 0.92958 D23 3.01407 -0.00002 -0.00149 0.00013 -0.00136 3.01272 D24 -1.14201 -0.00002 -0.00151 0.00021 -0.00130 -1.14331 D25 -1.06262 -0.00001 -0.00270 0.00026 -0.00245 -1.06507 D26 1.02028 0.00000 -0.00248 0.00028 -0.00221 1.01807 D27 -3.13580 0.00000 -0.00251 0.00036 -0.00215 -3.13795 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012257 0.001800 NO RMS Displacement 0.004308 0.001200 NO Predicted change in Energy=-9.884375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014247 0.130995 0.023911 2 6 0 0.035427 0.019564 1.478172 3 6 0 1.307988 -0.148691 2.171408 4 1 0 1.250564 -0.012229 3.249454 5 1 0 1.584964 -1.199964 1.963447 6 1 0 2.100639 0.447926 1.712283 7 6 0 -1.197051 0.093744 2.251636 8 6 0 -2.533560 -0.023145 1.536031 9 1 0 -3.341008 0.112959 2.254301 10 1 0 -2.648692 0.733625 0.759621 11 1 0 -2.650970 -1.010357 1.086182 12 1 0 -1.100514 -0.568792 3.122422 13 1 0 -1.074043 1.098923 2.715887 14 1 0 -0.723405 -0.566366 -0.390719 15 1 0 -0.396015 1.127242 -0.211507 16 1 0 0.989193 0.014566 -0.442546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458678 0.000000 3 C 2.522645 1.458869 0.000000 4 H 3.457329 2.148257 1.088164 0.000000 5 H 2.828498 2.030716 1.106859 1.782232 0.000000 6 H 2.702605 2.122122 1.093180 1.815837 1.744862 7 C 2.536019 1.456967 2.518022 2.645315 3.081614 8 C 2.966747 2.569993 3.895761 4.153977 4.304628 9 H 4.028983 3.465748 4.657091 4.699844 5.106228 10 H 2.827663 2.868919 4.292662 4.686125 4.807474 11 H 3.087797 2.903640 4.194465 4.571430 4.329975 12 H 3.366477 2.083286 2.623318 2.419394 2.992222 13 H 3.060719 1.981887 2.743551 2.631187 3.594630 14 H 1.096522 2.100451 3.296287 4.177856 3.357397 15 H 1.102835 2.065940 3.195296 3.998483 3.751079 16 H 1.087040 2.144493 2.638378 3.701337 2.760222 6 7 8 9 10 6 H 0.000000 7 C 3.360224 0.000000 8 C 4.661412 1.520529 0.000000 9 H 5.478823 2.144044 1.089224 0.000000 10 H 4.852353 2.177801 1.090307 1.760283 0.000000 11 H 5.009628 2.165918 1.091208 1.761389 1.774294 12 H 3.642744 1.098427 2.206351 2.497645 3.110623 13 H 3.392583 1.114022 2.186615 2.514820 2.537704 14 H 3.664236 2.764439 2.698910 3.782784 2.592294 15 H 3.224240 2.788700 2.991049 3.972652 2.484467 16 H 2.463006 3.470526 4.040541 5.102284 3.898264 11 12 13 14 15 11 H 0.000000 12 H 2.597145 0.000000 13 H 3.097047 1.716754 0.000000 14 H 2.468577 3.533324 3.542194 0.000000 15 H 3.367216 3.806301 3.005022 1.734246 0.000000 16 H 4.079003 4.173269 3.925362 1.809188 1.791712 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.512118 1.456795 0.024545 2 6 0 0.528870 -0.001782 0.020661 3 6 0 1.802184 -0.709467 -0.057774 4 1 0 1.734951 -1.774404 0.155510 5 1 0 2.111617 -0.580093 -1.112596 6 1 0 2.579052 -0.210267 0.527305 7 6 0 -0.709384 -0.763863 0.113993 8 6 0 -2.037958 -0.054598 -0.095393 9 1 0 -2.852939 -0.758417 0.068483 10 1 0 -2.171556 0.775618 0.598625 11 1 0 -2.123357 0.321942 -1.116010 12 1 0 -0.597698 -1.681226 -0.479735 13 1 0 -0.619005 -1.153466 1.153746 14 1 0 -0.202101 1.821423 -0.723316 15 1 0 0.073471 1.765980 0.987997 16 1 0 1.492587 1.910401 -0.096200 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8570629 3.5412739 2.6068738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8940972217 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= 201 RedAO= T EigKep= 2.09D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000590 -0.000065 0.000106 Ang= 0.07 deg. 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) = -195.536833465 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71863023D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958540991D-01 E2= -0.8548677716D-01 alpha-beta T2 = 0.1876964815D+00 E2= -0.5849292758D+00 beta-beta T2 = 0.2958540991D-01 E2= -0.8548677716D-01 ANorm= 0.1116632124D+01 E2 = -0.7559028301D+00 EUMP2 = -0.19629273629536D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.87D-04 Max=7.75D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.81D-04 Max=6.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.95D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.53D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.20D-07 Max=8.91D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.03D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.34D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.76D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.82D-09 Max=6.17D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-09 Max=2.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=5.03D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.60D-11 Max=5.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000075468 -0.000097315 -0.000023133 2 6 0.000020864 -0.000003866 -0.000092165 3 6 0.000001414 0.000092225 0.000012519 4 1 -0.000005832 -0.000000031 0.000004971 5 1 -0.000022380 -0.000016018 -0.000007717 6 1 -0.000000345 -0.000029219 -0.000020025 7 6 -0.000044909 -0.000148326 0.000041013 8 6 0.000057704 -0.000001720 0.000003837 9 1 -0.000003981 -0.000000633 -0.000001766 10 1 0.000003574 0.000004750 -0.000001680 11 1 -0.000004081 0.000000745 -0.000005277 12 1 -0.000029843 0.000099505 0.000027224 13 1 0.000006123 -0.000004697 0.000017552 14 1 -0.000024029 0.000063384 -0.000002421 15 1 -0.000017306 0.000026715 0.000027916 16 1 -0.000012441 0.000014500 0.000019152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148326 RMS 0.000041737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091348 RMS 0.000026755 Search for a local minimum. Step number 18 out of a maximum of 79 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 13 14 15 16 17 18 DE= -1.48D-06 DEPred=-9.88D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 1.0704D+00 6.2377D-02 Trust test= 1.49D+00 RLast= 2.08D-02 DXMaxT set to 6.36D-01 ITU= 1 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00082 0.00248 0.00328 0.00533 0.02033 Eigenvalues --- 0.02643 0.04452 0.04649 0.05549 0.05838 Eigenvalues --- 0.06110 0.06879 0.08154 0.10801 0.13571 Eigenvalues --- 0.13877 0.15009 0.15915 0.15993 0.16008 Eigenvalues --- 0.16092 0.16203 0.16326 0.16634 0.24182 Eigenvalues --- 0.26639 0.28241 0.29223 0.31361 0.32068 Eigenvalues --- 0.32395 0.33175 0.33445 0.33560 0.34331 Eigenvalues --- 0.34686 0.34878 0.35088 0.35698 0.37900 Eigenvalues --- 0.42948 0.48269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.10266627D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.17950 -1.28760 0.14692 -0.16392 0.12510 Iteration 1 RMS(Cart)= 0.00603591 RMS(Int)= 0.00001598 Iteration 2 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75650 -0.00002 0.00002 -0.00002 0.00000 2.75650 R2 2.07213 -0.00002 -0.00007 -0.00022 -0.00029 2.07184 R3 2.08406 0.00002 0.00017 0.00022 0.00040 2.08445 R4 2.05421 -0.00002 0.00010 0.00000 0.00010 2.05431 R5 2.75686 -0.00003 0.00018 -0.00017 0.00002 2.75688 R6 2.75327 0.00005 0.00015 0.00010 0.00025 2.75352 R7 2.05633 0.00001 0.00011 0.00000 0.00011 2.05644 R8 2.09166 0.00001 0.00009 0.00011 0.00020 2.09186 R9 2.06581 -0.00001 -0.00019 -0.00005 -0.00025 2.06556 R10 2.87338 -0.00004 0.00032 -0.00004 0.00028 2.87366 R11 2.07573 -0.00004 -0.00044 -0.00001 -0.00045 2.07528 R12 2.10520 0.00000 0.00022 -0.00003 0.00019 2.10538 R13 2.05834 0.00000 0.00000 0.00000 0.00001 2.05834 R14 2.06038 0.00000 -0.00006 0.00000 -0.00006 2.06033 R15 2.06209 0.00000 0.00004 0.00001 0.00005 2.06213 A1 1.91577 0.00004 0.00034 0.00111 0.00146 1.91723 A2 1.86213 -0.00007 0.00034 -0.00137 -0.00103 1.86110 A3 1.98953 0.00000 -0.00040 0.00010 -0.00030 1.98923 A4 1.81680 -0.00002 0.00047 0.00002 0.00049 1.81729 A5 1.95301 0.00002 -0.00007 0.00051 0.00044 1.95345 A6 1.91644 0.00002 -0.00061 -0.00049 -0.00110 1.91534 A7 2.08889 -0.00001 0.00053 -0.00009 0.00044 2.08933 A8 2.10958 0.00002 -0.00014 0.00013 -0.00001 2.10957 A9 2.08461 0.00000 -0.00040 -0.00004 -0.00044 2.08417 A10 1.99355 0.00000 -0.00020 -0.00001 -0.00021 1.99334 A11 1.81166 -0.00004 -0.00098 -0.00044 -0.00143 1.81023 A12 1.94977 0.00000 0.00124 0.00021 0.00145 1.95122 A13 1.89489 0.00001 -0.00104 -0.00013 -0.00117 1.89372 A14 1.96699 0.00002 0.00014 0.00023 0.00037 1.96736 A15 1.83175 0.00000 0.00071 0.00007 0.00078 1.83253 A16 2.08264 -0.00009 -0.00020 -0.00003 -0.00022 2.08242 A17 1.89209 0.00008 0.00181 -0.00001 0.00181 1.89390 A18 1.74545 0.00001 -0.00225 0.00025 -0.00200 1.74345 A19 1.98666 0.00002 0.00025 -0.00007 0.00019 1.98685 A20 1.94179 0.00003 -0.00100 -0.00004 -0.00102 1.94077 A21 1.77641 -0.00004 0.00119 -0.00006 0.00112 1.77752 A22 1.90883 0.00001 -0.00002 -0.00007 -0.00009 1.90875 A23 1.95476 -0.00001 0.00040 -0.00013 0.00027 1.95502 A24 1.93707 0.00001 -0.00049 0.00010 -0.00039 1.93668 A25 1.88029 0.00000 0.00005 0.00004 0.00009 1.88038 A26 1.88087 0.00000 -0.00002 0.00000 -0.00001 1.88086 A27 1.89971 0.00000 0.00008 0.00005 0.00014 1.89985 D1 2.26915 0.00005 -0.00129 0.00456 0.00326 2.27242 D2 -0.88833 0.00004 -0.00168 0.00425 0.00257 -0.88576 D3 -2.05569 0.00002 -0.00042 0.00441 0.00399 -2.05170 D4 1.07001 0.00000 -0.00081 0.00410 0.00330 1.07331 D5 0.06267 -0.00001 -0.00118 0.00289 0.00171 0.06438 D6 -3.09481 -0.00002 -0.00157 0.00258 0.00101 -3.09380 D7 2.92741 0.00000 -0.00388 -0.00177 -0.00565 2.92176 D8 -1.29560 -0.00002 -0.00587 -0.00221 -0.00808 -1.30369 D9 0.66908 -0.00003 -0.00504 -0.00227 -0.00731 0.66177 D10 -0.19852 0.00001 -0.00351 -0.00147 -0.00497 -0.20349 D11 1.86166 -0.00001 -0.00549 -0.00191 -0.00741 1.85425 D12 -2.45685 -0.00002 -0.00466 -0.00197 -0.00663 -2.46348 D13 0.23707 0.00001 0.00750 -0.00030 0.00720 0.24427 D14 2.54928 0.00003 0.00967 -0.00045 0.00921 2.55849 D15 -1.88220 0.00002 0.01055 -0.00042 0.01014 -1.87206 D16 -2.92038 0.00000 0.00712 -0.00060 0.00652 -2.91386 D17 -0.60817 0.00002 0.00930 -0.00076 0.00853 -0.59964 D18 1.24353 0.00000 0.01017 -0.00073 0.00946 1.25299 D19 -3.08302 0.00002 0.00032 0.00015 0.00047 -3.08255 D20 -0.99988 0.00002 0.00062 0.00007 0.00070 -0.99918 D21 1.12728 0.00002 0.00065 0.00012 0.00078 1.12806 D22 0.92958 -0.00002 -0.00261 0.00028 -0.00233 0.92724 D23 3.01272 -0.00002 -0.00231 0.00020 -0.00211 3.01061 D24 -1.14331 -0.00002 -0.00228 0.00026 -0.00202 -1.14533 D25 -1.06507 0.00000 -0.00361 0.00043 -0.00319 -1.06826 D26 1.01807 0.00000 -0.00331 0.00035 -0.00296 1.01511 D27 -3.13795 0.00000 -0.00328 0.00040 -0.00288 -3.14083 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016567 0.001800 NO RMS Displacement 0.006036 0.001200 NO Predicted change in Energy=-1.178577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014420 0.135059 0.023726 2 6 0 0.035576 0.020340 1.477733 3 6 0 1.307701 -0.150854 2.171069 4 1 0 1.250886 -0.011193 3.248794 5 1 0 1.578055 -1.204758 1.967186 6 1 0 2.103783 0.439593 1.710218 7 6 0 -1.196798 0.094970 2.251571 8 6 0 -2.533375 -0.027473 1.536710 9 1 0 -3.340855 0.110197 2.254652 10 1 0 -2.650257 0.725495 0.756913 11 1 0 -2.648792 -1.017048 1.091504 12 1 0 -1.099541 -0.561765 3.126365 13 1 0 -1.075182 1.103839 2.708363 14 1 0 -0.725905 -0.557599 -0.393610 15 1 0 -0.391077 1.134283 -0.208291 16 1 0 0.989127 0.016914 -0.442918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458678 0.000000 3 C 2.522974 1.458877 0.000000 4 H 3.457065 2.148169 1.088221 0.000000 5 H 2.831448 2.029697 1.106966 1.781616 0.000000 6 H 2.702301 2.123041 1.093050 1.816001 1.745369 7 C 2.536129 1.457101 2.517822 2.645162 3.077333 8 C 2.967624 2.570072 3.895060 4.153568 4.298274 9 H 4.029332 3.465828 4.656630 4.699695 5.099747 10 H 2.826072 2.868889 4.293396 4.687334 4.803047 11 H 3.091958 2.903649 4.191609 4.568713 4.320682 12 H 3.369398 2.084544 2.622261 2.417152 2.987751 13 H 3.055003 1.980456 2.746101 2.635518 3.594250 14 H 1.096370 2.101378 3.298268 4.180116 3.361607 15 H 1.103045 2.065328 3.193552 3.994947 3.752505 16 H 1.087092 2.144334 2.638666 3.701087 2.765487 6 7 8 9 10 6 H 0.000000 7 C 3.362390 0.000000 8 C 4.663849 1.520676 0.000000 9 H 5.481696 2.144113 1.089228 0.000000 10 H 4.857101 2.178097 1.090277 1.760323 0.000000 11 H 5.009150 2.165786 1.091232 1.761404 1.774376 12 H 3.642729 1.098191 2.206434 2.496979 3.110636 13 H 3.397549 1.114121 2.186084 2.515244 2.536170 14 H 3.664372 2.764882 2.697057 3.781165 2.583247 15 H 3.222980 2.789316 2.997356 3.976937 2.490506 16 H 2.461119 3.470538 4.040905 5.102385 3.897024 11 12 13 14 15 11 H 0.000000 12 H 2.597714 0.000000 13 H 3.096554 1.717428 0.000000 14 H 2.472682 3.539752 3.536186 0.000000 15 H 3.378605 3.807681 2.995964 1.734623 0.000000 16 H 4.081420 4.175785 3.920886 1.809373 1.791236 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.512914 1.457022 0.025023 2 6 0 0.528952 -0.001562 0.021103 3 6 0 1.801481 -0.710429 -0.059540 4 1 0 1.734338 -1.774290 0.159362 5 1 0 2.103702 -0.587832 -1.117370 6 1 0 2.582635 -0.209094 0.517711 7 6 0 -0.709559 -0.763105 0.117467 8 6 0 -2.037804 -0.054757 -0.098092 9 1 0 -2.853126 -0.757321 0.069451 10 1 0 -2.172102 0.780183 0.590053 11 1 0 -2.121659 0.314722 -1.121441 12 1 0 -0.598242 -1.685418 -0.468171 13 1 0 -0.620140 -1.142699 1.161103 14 1 0 -0.204411 1.823420 -0.718767 15 1 0 0.079744 1.765423 0.991440 16 1 0 1.493356 1.909886 -0.099137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8519145 3.5414963 2.6072289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8885936313 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= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000753 -0.000167 0.000214 Ang= 0.09 deg. 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) = -195.536840164 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71523739D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958510807D-01 E2= -0.8548406946D-01 alpha-beta T2 = 0.1877009202D+00 E2= -0.5849294723D+00 beta-beta T2 = 0.2958510807D-01 E2= -0.8548406946D-01 ANorm= 0.1116633842D+01 E2 = -0.7558976112D+00 EUMP2 = -0.19629273777496D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.16D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.87D-04 Max=7.76D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=6.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.90D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.94D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.50D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.22D-07 Max=8.85D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.04D-07 Max=3.01D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.37D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.77D-08 Max=3.15D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.85D-09 Max=6.01D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-09 Max=2.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.00D-10 Max=5.01D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.62D-11 Max=5.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000127951 0.000019359 -0.000085006 2 6 -0.000030841 -0.000050893 0.000077079 3 6 -0.000019108 0.000151246 -0.000008382 4 1 -0.000015327 -0.000002503 -0.000008266 5 1 -0.000018731 -0.000036710 -0.000028290 6 1 -0.000004038 -0.000033707 -0.000031425 7 6 -0.000046186 -0.000146452 -0.000095023 8 6 0.000058465 -0.000033507 0.000024476 9 1 -0.000002136 0.000007492 -0.000005359 10 1 0.000011909 0.000012482 -0.000004722 11 1 -0.000002434 0.000016358 -0.000012194 12 1 -0.000004104 0.000083967 0.000029721 13 1 0.000020364 0.000024902 0.000064231 14 1 -0.000028763 0.000044496 0.000013588 15 1 -0.000009418 -0.000042894 0.000042764 16 1 -0.000037603 -0.000013636 0.000026809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151246 RMS 0.000050513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095365 RMS 0.000031671 Search for a local minimum. Step number 19 out of a maximum of 79 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 13 14 15 16 17 18 19 DE= -1.48D-06 DEPred=-1.18D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.0704D+00 8.6493D-02 Trust test= 1.26D+00 RLast= 2.88D-02 DXMaxT set to 6.36D-01 ITU= 1 1 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00087 0.00132 0.00325 0.00548 0.02006 Eigenvalues --- 0.02727 0.04233 0.04745 0.05552 0.05843 Eigenvalues --- 0.06143 0.07170 0.08158 0.10973 0.13574 Eigenvalues --- 0.13788 0.15001 0.15873 0.15987 0.16007 Eigenvalues --- 0.16123 0.16214 0.16335 0.16689 0.24490 Eigenvalues --- 0.26793 0.28302 0.29276 0.31428 0.32075 Eigenvalues --- 0.32396 0.33342 0.33438 0.33788 0.34330 Eigenvalues --- 0.34689 0.34878 0.35088 0.35681 0.39104 Eigenvalues --- 0.43681 0.51163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.58897271D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.05480 -5.31759 2.07107 -0.03338 0.22510 Iteration 1 RMS(Cart)= 0.01031263 RMS(Int)= 0.00010431 Iteration 2 RMS(Cart)= 0.00010478 RMS(Int)= 0.00001492 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75650 0.00000 -0.00019 -0.00004 -0.00023 2.75627 R2 2.07184 -0.00001 -0.00117 -0.00011 -0.00128 2.07056 R3 2.08445 -0.00004 0.00118 0.00011 0.00128 2.08574 R4 2.05431 -0.00004 0.00013 0.00001 0.00014 2.05445 R5 2.75688 -0.00010 0.00004 0.00000 0.00004 2.75692 R6 2.75352 -0.00003 0.00031 0.00001 0.00032 2.75384 R7 2.05644 -0.00001 0.00000 0.00002 0.00003 2.05647 R8 2.09186 0.00004 -0.00001 0.00010 0.00009 2.09195 R9 2.06556 -0.00001 -0.00007 -0.00004 -0.00011 2.06546 R10 2.87366 -0.00006 0.00016 -0.00015 0.00001 2.87367 R11 2.07528 -0.00003 0.00030 0.00011 0.00041 2.07569 R12 2.10538 0.00005 -0.00057 -0.00003 -0.00059 2.10479 R13 2.05834 0.00000 0.00002 -0.00001 0.00002 2.05836 R14 2.06033 0.00001 0.00001 0.00004 0.00005 2.06038 R15 2.06213 -0.00001 -0.00002 -0.00003 -0.00005 2.06208 A1 1.91723 0.00000 0.00578 0.00045 0.00622 1.92345 A2 1.86110 -0.00006 -0.00587 -0.00064 -0.00652 1.85458 A3 1.98923 0.00001 -0.00038 -0.00008 -0.00047 1.98876 A4 1.81729 -0.00001 0.00086 0.00050 0.00137 1.81867 A5 1.95345 0.00002 0.00225 0.00026 0.00249 1.95594 A6 1.91534 0.00004 -0.00305 -0.00050 -0.00357 1.91178 A7 2.08933 -0.00007 -0.00042 -0.00010 -0.00052 2.08881 A8 2.10957 0.00001 0.00054 0.00021 0.00075 2.11032 A9 2.08417 0.00007 -0.00014 -0.00012 -0.00026 2.08391 A10 1.99334 0.00000 -0.00009 0.00008 0.00000 1.99334 A11 1.81023 -0.00006 -0.00057 -0.00029 -0.00086 1.80937 A12 1.95122 0.00000 0.00031 0.00031 0.00062 1.95184 A13 1.89372 0.00002 -0.00011 -0.00031 -0.00041 1.89331 A14 1.96736 0.00003 0.00017 0.00002 0.00021 1.96757 A15 1.83253 0.00000 0.00020 0.00014 0.00034 1.83287 A16 2.08242 -0.00009 0.00004 -0.00009 0.00000 2.08242 A17 1.89390 0.00005 -0.00175 -0.00043 -0.00216 1.89174 A18 1.74345 0.00002 0.00218 0.00063 0.00284 1.74629 A19 1.98685 0.00004 -0.00061 0.00014 -0.00044 1.98641 A20 1.94077 0.00003 0.00024 0.00028 0.00056 1.94134 A21 1.77752 -0.00005 0.00016 -0.00052 -0.00040 1.77712 A22 1.90875 0.00001 -0.00016 0.00010 -0.00006 1.90868 A23 1.95502 -0.00003 -0.00050 -0.00005 -0.00055 1.95447 A24 1.93668 0.00002 0.00048 0.00002 0.00050 1.93717 A25 1.88038 0.00000 0.00012 -0.00010 0.00002 1.88041 A26 1.88086 0.00000 -0.00015 0.00009 -0.00006 1.88080 A27 1.89985 0.00000 0.00022 -0.00006 0.00016 1.90001 D1 2.27242 0.00004 0.02409 0.00366 0.02775 2.30017 D2 -0.88576 0.00003 0.02245 0.00346 0.02592 -0.85984 D3 -2.05170 0.00000 0.02479 0.00413 0.02891 -2.02279 D4 1.07331 -0.00001 0.02315 0.00393 0.02707 1.10038 D5 0.06438 0.00001 0.01661 0.00301 0.01962 0.08400 D6 -3.09380 0.00000 0.01497 0.00280 0.01778 -3.07602 D7 2.92176 0.00000 -0.00643 -0.00115 -0.00758 2.91418 D8 -1.30369 -0.00001 -0.00695 -0.00168 -0.00863 -1.31232 D9 0.66177 -0.00004 -0.00690 -0.00154 -0.00843 0.65333 D10 -0.20349 0.00001 -0.00483 -0.00096 -0.00578 -0.20927 D11 1.85425 0.00000 -0.00534 -0.00148 -0.00683 1.84742 D12 -2.46348 -0.00003 -0.00530 -0.00135 -0.00664 -2.47012 D13 0.24427 0.00000 -0.00478 0.00005 -0.00473 0.23954 D14 2.55849 0.00003 -0.00738 -0.00030 -0.00771 2.55079 D15 -1.87206 -0.00001 -0.00692 -0.00073 -0.00762 -1.87968 D16 -2.91386 -0.00001 -0.00641 -0.00015 -0.00656 -2.92042 D17 -0.59964 0.00002 -0.00901 -0.00050 -0.00954 -0.60918 D18 1.25299 -0.00002 -0.00855 -0.00093 -0.00945 1.24354 D19 -3.08255 0.00002 -0.00003 -0.00057 -0.00059 -3.08314 D20 -0.99918 0.00001 -0.00031 -0.00065 -0.00095 -1.00013 D21 1.12806 0.00000 -0.00004 -0.00075 -0.00078 1.12728 D22 0.92724 -0.00001 0.00321 0.00005 0.00327 0.93051 D23 3.01061 -0.00002 0.00294 -0.00004 0.00291 3.01352 D24 -1.14533 -0.00003 0.00321 -0.00013 0.00308 -1.14226 D25 -1.06826 0.00001 0.00324 0.00044 0.00367 -1.06458 D26 1.01511 0.00000 0.00297 0.00035 0.00331 1.01842 D27 -3.14083 -0.00001 0.00324 0.00025 0.00348 -3.13735 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.043146 0.001800 NO RMS Displacement 0.010316 0.001200 NO Predicted change in Energy=-1.961664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013944 0.131044 0.022977 2 6 0 0.034972 0.019033 1.477075 3 6 0 1.307908 -0.145408 2.170599 4 1 0 1.252017 0.003216 3.247188 5 1 0 1.577526 -1.201247 1.975691 6 1 0 2.103693 0.440834 1.704034 7 6 0 -1.197373 0.091882 2.251444 8 6 0 -2.534106 -0.028986 1.536597 9 1 0 -3.341397 0.106444 2.255191 10 1 0 -2.651037 0.726577 0.759286 11 1 0 -2.649739 -1.017124 1.088332 12 1 0 -1.098866 -0.569909 3.122552 13 1 0 -1.077019 1.097783 2.714311 14 1 0 -0.741006 -0.542537 -0.397592 15 1 0 -0.368245 1.141381 -0.203649 16 1 0 0.986493 -0.002985 -0.444052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458558 0.000000 3 C 2.522509 1.458898 0.000000 4 H 3.456112 2.148197 1.088236 0.000000 5 H 2.834234 2.029082 1.107013 1.781402 0.000000 6 H 2.699810 2.123448 1.092993 1.816090 1.745588 7 C 2.536708 1.457268 2.517792 2.645540 3.073807 8 C 2.968032 2.570216 3.895714 4.154743 4.297967 9 H 4.030099 3.465974 4.656890 4.700444 5.097449 10 H 2.828239 2.868882 4.292483 4.684735 4.803842 11 H 3.090061 2.903862 4.194540 4.574435 4.323318 12 H 3.367053 2.083275 2.622780 2.422944 2.979422 13 H 3.060729 1.982669 2.743907 2.628011 3.588552 14 H 1.095691 2.105203 3.309285 4.189798 3.382597 15 H 1.103724 2.060845 3.178423 3.978561 3.744790 16 H 1.087167 2.143970 2.638179 3.700783 2.764111 6 7 8 9 10 6 H 0.000000 7 C 3.364292 0.000000 8 C 4.664541 1.520681 0.000000 9 H 5.483119 2.144077 1.089236 0.000000 10 H 4.856095 2.177731 1.090304 1.760367 0.000000 11 H 5.009975 2.166124 1.091205 1.761350 1.774476 12 H 3.645569 1.098408 2.206301 2.497742 3.110488 13 H 3.401348 1.113807 2.186258 2.514151 2.537213 14 H 3.670989 2.761911 2.687012 3.771004 2.568509 15 H 3.200078 2.795779 3.014825 3.994574 2.512060 16 H 2.461582 3.470442 4.039588 5.101816 3.900246 11 12 13 14 15 11 H 0.000000 12 H 2.596779 0.000000 13 H 3.096787 1.717071 0.000000 14 H 2.465049 3.538393 3.533765 0.000000 15 H 3.396111 3.811290 3.003124 1.735553 0.000000 16 H 4.074170 4.170227 3.930017 1.810395 1.789604 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.513551 1.456963 0.023181 2 6 0 0.528670 -0.001511 0.019453 3 6 0 1.801345 -0.710547 -0.057674 4 1 0 1.734719 -1.772954 0.168399 5 1 0 2.101189 -0.595384 -1.117066 6 1 0 2.583524 -0.205187 0.514552 7 6 0 -0.709981 -0.763277 0.114773 8 6 0 -2.038425 -0.053818 -0.095877 9 1 0 -2.853573 -0.757087 0.069600 10 1 0 -2.171347 0.777726 0.596675 11 1 0 -2.123979 0.320605 -1.117257 12 1 0 -0.598642 -1.681348 -0.477890 13 1 0 -0.620287 -1.150967 1.155071 14 1 0 -0.219913 1.829671 -0.700461 15 1 0 0.105044 1.759275 1.002945 16 1 0 1.492298 1.908781 -0.117706 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8539958 3.5408550 2.6064801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8830775176 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= 201 RedAO= T EigKep= 2.10D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000446 -0.000468 0.000196 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536854193 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71661441D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958350741D-01 E2= -0.8548161016D-01 alpha-beta T2 = 0.1876964576D+00 E2= -0.5849222517D+00 beta-beta T2 = 0.2958350741D-01 E2= -0.8548161016D-01 ANorm= 0.1116630410D+01 E2 = -0.7558854720D+00 EUMP2 = -0.19629273966456D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.86D-04 Max=7.80D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=6.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.94D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.46D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.20D-07 Max=8.68D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.04D-07 Max=2.93D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.42D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.79D-08 Max=3.08D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.85D-09 Max=5.42D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-09 Max=2.20D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=4.93D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.57D-11 Max=5.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000154352 0.000076233 -0.000027839 2 6 -0.000017245 -0.000052050 -0.000039666 3 6 -0.000030991 0.000120111 -0.000023000 4 1 -0.000019074 -0.000007338 -0.000001197 5 1 -0.000011498 -0.000031174 -0.000024507 6 1 -0.000005062 -0.000025191 -0.000022286 7 6 -0.000108456 -0.000141355 -0.000077644 8 6 0.000109552 -0.000028473 0.000042041 9 1 -0.000005945 0.000007173 -0.000008816 10 1 0.000002720 0.000012608 -0.000007429 11 1 0.000000109 0.000011002 -0.000016510 12 1 -0.000010800 0.000117125 0.000056862 13 1 0.000025937 -0.000005320 0.000074275 14 1 -0.000039688 0.000013009 0.000025596 15 1 -0.000011364 -0.000048404 0.000035979 16 1 -0.000032547 -0.000017958 0.000014141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154352 RMS 0.000053688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124431 RMS 0.000035371 Search for a local minimum. Step number 20 out of a maximum of 79 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 12 13 14 15 16 17 18 19 20 DE= -1.89D-06 DEPred=-1.96D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 1.0704D+00 2.0329D-01 Trust test= 9.63D-01 RLast= 6.78D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00038 0.00108 0.00328 0.00549 0.01978 Eigenvalues --- 0.02822 0.04152 0.04436 0.05555 0.05847 Eigenvalues --- 0.06074 0.07386 0.08117 0.11185 0.13589 Eigenvalues --- 0.13780 0.14854 0.15698 0.15979 0.16005 Eigenvalues --- 0.16106 0.16137 0.16319 0.16723 0.24308 Eigenvalues --- 0.26330 0.28349 0.29282 0.31327 0.32032 Eigenvalues --- 0.32386 0.33320 0.33397 0.33665 0.34328 Eigenvalues --- 0.34699 0.34878 0.35090 0.35619 0.37788 Eigenvalues --- 0.42735 0.52286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.91258125D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51670 0.79954 -2.60028 1.09414 0.18990 Iteration 1 RMS(Cart)= 0.00766160 RMS(Int)= 0.00005468 Iteration 2 RMS(Cart)= 0.00005338 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75627 -0.00005 0.00002 -0.00008 -0.00005 2.75622 R2 2.07056 0.00001 -0.00091 0.00007 -0.00084 2.06971 R3 2.08574 -0.00005 0.00079 -0.00007 0.00071 2.08645 R4 2.05445 -0.00003 0.00005 -0.00001 0.00004 2.05449 R5 2.75692 -0.00010 -0.00018 -0.00009 -0.00027 2.75664 R6 2.75384 0.00002 0.00013 -0.00001 0.00012 2.75396 R7 2.05647 0.00000 0.00001 0.00003 0.00005 2.05651 R8 2.09195 0.00003 0.00022 0.00016 0.00038 2.09233 R9 2.06546 -0.00001 -0.00016 -0.00010 -0.00026 2.06520 R10 2.87367 -0.00010 0.00003 -0.00017 -0.00014 2.87353 R11 2.07569 -0.00003 -0.00021 0.00006 -0.00015 2.07554 R12 2.10479 0.00003 0.00015 -0.00001 0.00014 2.10493 R13 2.05836 0.00000 0.00001 -0.00001 0.00000 2.05836 R14 2.06038 0.00001 0.00000 0.00004 0.00004 2.06041 R15 2.06208 0.00000 -0.00001 -0.00001 -0.00002 2.06206 A1 1.92345 -0.00005 0.00426 -0.00032 0.00393 1.92738 A2 1.85458 -0.00004 -0.00426 -0.00002 -0.00429 1.85029 A3 1.98876 0.00003 -0.00045 0.00007 -0.00040 1.98836 A4 1.81867 0.00000 0.00077 0.00026 0.00105 1.81971 A5 1.95594 0.00002 0.00171 -0.00002 0.00167 1.95761 A6 1.91178 0.00003 -0.00234 0.00006 -0.00230 1.90948 A7 2.08881 -0.00006 -0.00037 -0.00010 -0.00047 2.08835 A8 2.11032 0.00003 0.00041 0.00010 0.00051 2.11083 A9 2.08391 0.00004 -0.00007 0.00000 -0.00007 2.08384 A10 1.99334 -0.00001 -0.00001 -0.00001 -0.00002 1.99332 A11 1.80937 -0.00004 -0.00135 -0.00059 -0.00194 1.80743 A12 1.95184 0.00000 0.00084 0.00054 0.00139 1.95323 A13 1.89331 0.00002 -0.00052 -0.00048 -0.00099 1.89232 A14 1.96757 0.00003 0.00057 0.00022 0.00079 1.96835 A15 1.83287 0.00000 0.00024 0.00021 0.00045 1.83332 A16 2.08242 -0.00012 -0.00004 -0.00017 -0.00021 2.08221 A17 1.89174 0.00007 0.00075 -0.00001 0.00074 1.89248 A18 1.74629 0.00002 -0.00063 0.00013 -0.00050 1.74580 A19 1.98641 0.00005 0.00034 0.00020 0.00054 1.98695 A20 1.94134 0.00005 -0.00049 0.00022 -0.00027 1.94107 A21 1.77712 -0.00007 -0.00010 -0.00041 -0.00051 1.77661 A22 1.90868 0.00002 -0.00002 0.00014 0.00011 1.90879 A23 1.95447 -0.00002 -0.00030 -0.00004 -0.00034 1.95413 A24 1.93717 0.00001 0.00014 -0.00002 0.00012 1.93729 A25 1.88041 0.00000 0.00005 -0.00010 -0.00004 1.88036 A26 1.88080 0.00000 0.00001 0.00010 0.00010 1.88091 A27 1.90001 -0.00001 0.00014 -0.00008 0.00006 1.90006 D1 2.30017 0.00003 0.01886 -0.00052 0.01835 2.31852 D2 -0.85984 0.00002 0.01666 -0.00011 0.01655 -0.84329 D3 -2.02279 -0.00001 0.01956 -0.00038 0.01917 -2.00362 D4 1.10038 -0.00002 0.01736 0.00003 0.01737 1.11775 D5 0.08400 0.00002 0.01339 -0.00027 0.01312 0.09712 D6 -3.07602 0.00001 0.01119 0.00014 0.01133 -3.06469 D7 2.91418 0.00000 -0.00667 -0.00143 -0.00811 2.90608 D8 -1.31232 -0.00001 -0.00816 -0.00239 -0.01055 -1.32287 D9 0.65333 -0.00003 -0.00824 -0.00223 -0.01047 0.64286 D10 -0.20927 0.00001 -0.00451 -0.00184 -0.00635 -0.21562 D11 1.84742 0.00000 -0.00600 -0.00279 -0.00879 1.83862 D12 -2.47012 -0.00002 -0.00608 -0.00263 -0.00871 -2.47883 D13 0.23954 0.00001 0.00218 0.00028 0.00246 0.24200 D14 2.55079 0.00004 0.00345 0.00040 0.00385 2.55463 D15 -1.87968 -0.00001 0.00330 0.00000 0.00331 -1.87638 D16 -2.92042 0.00000 -0.00002 0.00069 0.00067 -2.91975 D17 -0.60918 0.00003 0.00125 0.00081 0.00206 -0.60712 D18 1.24354 -0.00002 0.00110 0.00041 0.00151 1.24505 D19 -3.08314 0.00002 0.00045 -0.00049 -0.00004 -3.08318 D20 -1.00013 0.00002 0.00031 -0.00055 -0.00024 -1.00037 D21 1.12728 0.00001 0.00037 -0.00068 -0.00032 1.12696 D22 0.93051 -0.00002 -0.00105 -0.00051 -0.00156 0.92895 D23 3.01352 -0.00002 -0.00119 -0.00056 -0.00175 3.01176 D24 -1.14226 -0.00003 -0.00113 -0.00070 -0.00183 -1.14409 D25 -1.06458 0.00001 -0.00081 -0.00026 -0.00108 -1.06566 D26 1.01842 0.00000 -0.00095 -0.00032 -0.00127 1.01715 D27 -3.13735 -0.00001 -0.00089 -0.00046 -0.00135 -3.13870 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.031308 0.001800 NO RMS Displacement 0.007661 0.001200 NO Predicted change in Energy=-8.620932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013873 0.131853 0.022667 2 6 0 0.034530 0.018727 1.476656 3 6 0 1.307705 -0.143748 2.169901 4 1 0 1.253118 0.011697 3.245618 5 1 0 1.572127 -1.202436 1.982335 6 1 0 2.105534 0.435638 1.698614 7 6 0 -1.197703 0.090692 2.251409 8 6 0 -2.534286 -0.033122 1.536947 9 1 0 -3.341764 0.101910 2.255408 10 1 0 -2.652258 0.721585 0.758932 11 1 0 -2.648447 -1.021844 1.089624 12 1 0 -1.098093 -0.568505 3.124257 13 1 0 -1.078643 1.097864 2.712017 14 1 0 -0.751042 -0.527489 -0.401284 15 1 0 -0.351678 1.149946 -0.198468 16 1 0 0.984792 -0.012771 -0.444650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458529 0.000000 3 C 2.522017 1.458754 0.000000 4 H 3.455080 2.148077 1.088260 0.000000 5 H 2.837037 2.027598 1.107212 1.780946 0.000000 6 H 2.697430 2.124180 1.092855 1.816470 1.745940 7 C 2.537105 1.457333 2.517673 2.645981 3.068638 8 C 2.968733 2.570046 3.895352 4.155237 4.292819 9 H 4.030673 3.465939 4.656739 4.701233 5.091386 10 H 2.828096 2.868443 4.291963 4.683963 4.800417 11 H 3.091499 2.903610 4.193947 4.575886 4.317731 12 H 3.368505 2.083810 2.622800 2.424780 2.972529 13 H 3.059309 1.982375 2.744112 2.627089 3.584745 14 H 1.095245 2.107637 3.316126 4.196103 3.396220 15 H 1.104103 2.057876 3.168023 3.966448 3.740405 16 H 1.087191 2.143690 2.637671 3.700092 2.765958 6 7 8 9 10 6 H 0.000000 7 C 3.366890 0.000000 8 C 4.666241 1.520605 0.000000 9 H 5.485841 2.144094 1.089239 0.000000 10 H 4.858122 2.177439 1.090324 1.760357 0.000000 11 H 5.009537 2.166135 1.091193 1.761410 1.774519 12 H 3.647464 1.098329 2.206545 2.497682 3.110389 13 H 3.406540 1.113881 2.186050 2.514385 2.536216 14 H 3.673855 2.760151 2.679756 3.763774 2.553607 15 H 3.185443 2.799941 3.029041 4.007555 2.528394 16 H 2.459820 3.470263 4.038694 5.101230 3.900772 11 12 13 14 15 11 H 0.000000 12 H 2.597854 0.000000 13 H 3.096709 1.716714 0.000000 14 H 2.463197 3.542819 3.527285 0.000000 15 H 3.413357 3.814539 3.000352 1.736207 0.000000 16 H 4.070952 4.169454 3.931389 1.811059 1.788482 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.514728 1.456854 0.022648 2 6 0 0.528404 -0.001606 0.018736 3 6 0 1.800622 -0.711225 -0.057826 4 1 0 1.734659 -1.772060 0.175818 5 1 0 2.093841 -0.604498 -1.120159 6 1 0 2.586266 -0.201888 0.505796 7 6 0 -0.710546 -0.762826 0.115512 8 6 0 -2.038538 -0.053111 -0.096580 9 1 0 -2.854148 -0.755555 0.070136 10 1 0 -2.170841 0.779633 0.594679 11 1 0 -2.123816 0.319708 -1.118557 12 1 0 -0.599736 -1.682920 -0.473959 13 1 0 -0.620942 -1.147541 1.157000 14 1 0 -0.229819 1.834118 -0.686494 15 1 0 0.124264 1.755143 1.011387 16 1 0 1.492255 1.907347 -0.130587 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8534036 3.5409699 2.6066374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8866799577 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= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 -0.000390 0.000316 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.536849097 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71498315D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267841586 words. Actual scratch disk usage= 245467698 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958348745D-01 E2= -0.8548320447D-01 alpha-beta T2 = 0.1876965900D+00 E2= -0.5849250356D+00 beta-beta T2 = 0.2958348745D-01 E2= -0.8548320447D-01 ANorm= 0.1116630451D+01 E2 = -0.7558914445D+00 EUMP2 = -0.19629274054139D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.86D-04 Max=7.83D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=6.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.43D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.20D-07 Max=8.57D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-07 Max=2.86D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.47D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.88D-09 Max=5.42D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-09 Max=2.20D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=4.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.57D-11 Max=5.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000062702 0.000065309 0.000015758 2 6 -0.000013849 -0.000043551 -0.000060998 3 6 -0.000001030 0.000020424 -0.000027837 4 1 -0.000006462 -0.000004034 0.000005865 5 1 -0.000005454 -0.000006706 0.000000943 6 1 -0.000006627 0.000002572 0.000002667 7 6 -0.000061221 0.000002628 -0.000039315 8 6 0.000062782 -0.000016012 0.000023470 9 1 -0.000004896 0.000000585 -0.000006388 10 1 -0.000003160 0.000004521 -0.000002684 11 1 -0.000001014 0.000004006 -0.000009239 12 1 0.000004950 0.000043258 0.000030690 13 1 0.000004612 -0.000022289 0.000043004 14 1 -0.000015958 -0.000015411 0.000015021 15 1 -0.000000573 -0.000022743 0.000009975 16 1 -0.000014803 -0.000012558 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065309 RMS 0.000026159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061607 RMS 0.000016433 Search for a local minimum. Step number 21 out of a maximum of 79 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 12 13 14 15 16 17 18 19 20 21 DE= -8.77D-07 DEPred=-8.62D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.66D-02 DXMaxT set to 6.36D-01 ITU= 0 1 1 1 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00037 0.00124 0.00319 0.00549 0.01985 Eigenvalues --- 0.02631 0.04266 0.04424 0.05557 0.05730 Eigenvalues --- 0.05860 0.06880 0.08103 0.10780 0.13563 Eigenvalues --- 0.13784 0.14911 0.15538 0.15971 0.16003 Eigenvalues --- 0.16057 0.16113 0.16321 0.16705 0.23518 Eigenvalues --- 0.25875 0.28235 0.29233 0.31232 0.31897 Eigenvalues --- 0.32391 0.32865 0.33391 0.33466 0.34325 Eigenvalues --- 0.34688 0.34878 0.35087 0.35587 0.36552 Eigenvalues --- 0.42400 0.47243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.19745567D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37119 -0.64841 -0.34765 1.10322 -0.47836 Iteration 1 RMS(Cart)= 0.00104729 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75622 -0.00004 0.00003 -0.00008 -0.00004 2.75618 R2 2.06971 0.00001 0.00020 -0.00003 0.00016 2.06988 R3 2.08645 -0.00002 -0.00025 0.00007 -0.00018 2.08627 R4 2.05449 -0.00001 -0.00004 0.00000 -0.00005 2.05445 R5 2.75664 -0.00003 -0.00006 0.00003 -0.00003 2.75661 R6 2.75396 0.00002 -0.00011 0.00006 -0.00004 2.75392 R7 2.05651 0.00001 -0.00001 0.00001 0.00000 2.05651 R8 2.09233 0.00000 0.00004 -0.00004 -0.00001 2.09232 R9 2.06520 0.00000 0.00000 0.00002 0.00001 2.06521 R10 2.87353 -0.00005 -0.00011 -0.00005 -0.00016 2.87337 R11 2.07554 0.00000 -0.00003 0.00001 -0.00002 2.07552 R12 2.10493 0.00000 0.00013 -0.00004 0.00009 2.10502 R13 2.05836 0.00000 -0.00001 0.00000 0.00000 2.05836 R14 2.06041 0.00001 0.00001 0.00000 0.00001 2.06043 R15 2.06206 0.00000 0.00000 0.00001 0.00000 2.06206 A1 1.92738 -0.00004 -0.00102 0.00017 -0.00084 1.92654 A2 1.85029 0.00000 0.00092 -0.00030 0.00062 1.85091 A3 1.98836 0.00002 0.00006 0.00008 0.00015 1.98851 A4 1.81971 0.00001 -0.00012 0.00004 -0.00009 1.81962 A5 1.95761 0.00001 -0.00036 0.00007 -0.00028 1.95733 A6 1.90948 0.00001 0.00057 -0.00009 0.00050 1.90998 A7 2.08835 -0.00001 -0.00007 0.00001 -0.00006 2.08829 A8 2.11083 0.00001 -0.00006 0.00006 0.00000 2.11083 A9 2.08384 0.00000 0.00013 -0.00008 0.00006 2.08389 A10 1.99332 -0.00001 0.00003 -0.00003 0.00001 1.99333 A11 1.80743 -0.00001 -0.00003 0.00019 0.00017 1.80759 A12 1.95323 0.00000 -0.00002 -0.00013 -0.00016 1.95307 A13 1.89232 0.00000 0.00002 0.00006 0.00007 1.89239 A14 1.96835 0.00001 0.00007 -0.00010 -0.00003 1.96833 A15 1.83332 0.00001 -0.00009 0.00005 -0.00004 1.83328 A16 2.08221 -0.00006 -0.00003 -0.00002 -0.00005 2.08215 A17 1.89248 0.00002 0.00032 -0.00012 0.00020 1.89268 A18 1.74580 0.00002 -0.00040 0.00024 -0.00016 1.74563 A19 1.98695 0.00003 0.00023 -0.00002 0.00021 1.98716 A20 1.94107 0.00003 0.00004 0.00013 0.00017 1.94123 A21 1.77661 -0.00004 -0.00029 -0.00020 -0.00049 1.77613 A22 1.90879 0.00001 0.00009 0.00003 0.00012 1.90891 A23 1.95413 0.00000 0.00002 0.00000 0.00002 1.95415 A24 1.93729 0.00001 -0.00003 0.00004 0.00001 1.93731 A25 1.88036 -0.00001 -0.00005 -0.00002 -0.00008 1.88029 A26 1.88091 0.00000 0.00005 -0.00005 0.00001 1.88092 A27 1.90006 -0.00001 -0.00007 -0.00001 -0.00008 1.89998 D1 2.31852 0.00000 -0.00350 0.00101 -0.00250 2.31601 D2 -0.84329 0.00000 -0.00325 0.00077 -0.00249 -0.84578 D3 -2.00362 -0.00001 -0.00366 0.00098 -0.00268 -2.00630 D4 1.11775 -0.00001 -0.00341 0.00073 -0.00267 1.11509 D5 0.09712 0.00001 -0.00224 0.00071 -0.00154 0.09557 D6 -3.06469 0.00001 -0.00199 0.00046 -0.00153 -3.06622 D7 2.90608 0.00000 0.00095 0.00024 0.00119 2.90727 D8 -1.32287 0.00000 0.00098 0.00041 0.00139 -1.32148 D9 0.64286 0.00000 0.00085 0.00052 0.00137 0.64423 D10 -0.21562 0.00001 0.00071 0.00048 0.00118 -0.21444 D11 1.83862 0.00000 0.00073 0.00065 0.00138 1.84000 D12 -2.47883 0.00000 0.00060 0.00076 0.00136 -2.47747 D13 0.24200 0.00001 0.00040 0.00004 0.00044 0.24244 D14 2.55463 0.00002 0.00106 -0.00014 0.00092 2.55556 D15 -1.87638 -0.00001 0.00068 -0.00030 0.00038 -1.87599 D16 -2.91975 0.00000 0.00065 -0.00020 0.00045 -2.91931 D17 -0.60712 0.00001 0.00131 -0.00038 0.00093 -0.60619 D18 1.24505 -0.00001 0.00093 -0.00054 0.00039 1.24545 D19 -3.08318 0.00000 -0.00007 -0.00037 -0.00043 -3.08362 D20 -1.00037 0.00000 -0.00007 -0.00037 -0.00044 -1.00081 D21 1.12696 -0.00001 -0.00017 -0.00036 -0.00052 1.12644 D22 0.92895 -0.00001 -0.00079 -0.00014 -0.00093 0.92802 D23 3.01176 -0.00001 -0.00079 -0.00014 -0.00093 3.01083 D24 -1.14409 -0.00001 -0.00089 -0.00013 -0.00102 -1.14511 D25 -1.06566 0.00001 -0.00060 0.00004 -0.00056 -1.06622 D26 1.01715 0.00001 -0.00060 0.00004 -0.00056 1.01659 D27 -3.13870 0.00000 -0.00070 0.00005 -0.00065 -3.13935 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004049 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-2.940356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013962 0.132030 0.022758 2 6 0 0.034521 0.018747 1.476714 3 6 0 1.307638 -0.144224 2.169912 4 1 0 1.252895 0.009971 3.245802 5 1 0 1.572590 -1.202550 1.981082 6 1 0 2.105241 0.436091 1.699368 7 6 0 -1.197700 0.091029 2.251414 8 6 0 -2.534171 -0.032854 1.536929 9 1 0 -3.341775 0.101981 2.255282 10 1 0 -2.652225 0.721931 0.758994 11 1 0 -2.648170 -1.021506 1.089405 12 1 0 -1.098184 -0.567501 3.124764 13 1 0 -1.078363 1.098352 2.711741 14 1 0 -0.749713 -0.529240 -0.400651 15 1 0 -0.353821 1.149085 -0.198975 16 1 0 0.985041 -0.011342 -0.444556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458507 0.000000 3 C 2.521940 1.458735 0.000000 4 H 3.455121 2.148065 1.088261 0.000000 5 H 2.836451 2.027710 1.107209 1.780992 0.000000 6 H 2.697577 2.124060 1.092862 1.816461 1.745917 7 C 2.537067 1.457310 2.517678 2.645901 3.069354 8 C 2.968650 2.569915 3.895197 4.154990 4.293127 9 H 4.030638 3.465901 4.656710 4.701126 5.091951 10 H 2.828176 2.868483 4.292019 4.684128 4.800644 11 H 3.091169 2.903268 4.193511 4.575183 4.317717 12 H 3.368776 2.083933 2.622763 2.423984 2.973942 13 H 3.059016 1.982259 2.744189 2.627652 3.585466 14 H 1.095332 2.107085 3.314924 4.194973 3.393977 15 H 1.104007 2.058253 3.169340 3.968073 3.740841 16 H 1.087167 2.143752 2.637645 3.700127 2.765485 6 7 8 9 10 6 H 0.000000 7 C 3.366488 0.000000 8 C 4.665880 1.520522 0.000000 9 H 5.485495 2.144106 1.089237 0.000000 10 H 4.857931 2.177383 1.090330 1.760311 0.000000 11 H 5.009148 2.166070 1.091195 1.761414 1.774474 12 H 3.647037 1.098320 2.206609 2.497580 3.110393 13 H 3.405704 1.113931 2.186135 2.514785 2.536130 14 H 3.673242 2.760230 2.680467 3.764466 2.555339 15 H 3.187327 2.799289 3.027254 4.005955 2.526426 16 H 2.459970 3.470316 4.038762 5.101305 3.900760 11 12 13 14 15 11 H 0.000000 12 H 2.598320 0.000000 13 H 3.096783 1.716405 0.000000 14 H 2.463073 3.542802 3.527612 0.000000 15 H 3.411074 3.814182 2.999967 1.736139 0.000000 16 H 4.071080 4.170034 3.930810 1.810944 1.788701 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.514746 1.456808 0.022865 2 6 0 0.528375 -0.001630 0.018820 3 6 0 1.800586 -0.711201 -0.057982 4 1 0 1.734487 -1.772298 0.174432 5 1 0 2.094536 -0.603198 -1.119980 6 1 0 2.585850 -0.202498 0.506757 7 6 0 -0.710565 -0.762811 0.115684 8 6 0 -2.038424 -0.053126 -0.096746 9 1 0 -2.854164 -0.755498 0.069618 10 1 0 -2.170972 0.779554 0.594554 11 1 0 -2.123356 0.319878 -1.118685 12 1 0 -0.599727 -1.683363 -0.473049 13 1 0 -0.620875 -1.147214 1.157333 14 1 0 -0.228389 1.833344 -0.688277 15 1 0 0.121883 1.755633 1.010384 16 1 0 1.492416 1.907418 -0.128937 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8536125 3.5411599 2.6067982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8900412538 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= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000055 -0.000008 Ang= -0.01 deg. 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) = -195.536845287 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71518194D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267786425 words. Actual scratch disk usage= 245341369 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958376416D-01 E2= -0.8548449424D-01 alpha-beta T2 = 0.1876959365D+00 E2= -0.5849263395D+00 beta-beta T2 = 0.2958376416D-01 E2= -0.8548449424D-01 ANorm= 0.1116630407D+01 E2 = -0.7558953280D+00 EUMP2 = -0.19629274061545D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.86D-04 Max=7.83D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=6.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.21D-07 Max=8.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-07 Max=2.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.46D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-08 Max=3.17D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.88D-09 Max=5.39D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-09 Max=2.21D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=4.91D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.57D-11 Max=5.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000010393 0.000012774 0.000003786 2 6 0.000010900 -0.000011033 -0.000016580 3 6 0.000002030 0.000003773 -0.000003279 4 1 -0.000002151 -0.000000214 0.000002560 5 1 -0.000003932 -0.000000170 0.000000909 6 1 -0.000001635 0.000000796 -0.000000413 7 6 -0.000014430 0.000009737 -0.000001956 8 6 0.000018431 -0.000002174 0.000001929 9 1 -0.000001661 -0.000001386 -0.000000548 10 1 0.000000657 0.000001707 -0.000002392 11 1 -0.000000448 0.000000559 -0.000002113 12 1 -0.000000040 0.000008957 0.000008390 13 1 -0.000001795 -0.000013477 0.000008319 14 1 -0.000007090 0.000003841 -0.000000866 15 1 -0.000005349 -0.000009835 -0.000000801 16 1 -0.000003881 -0.000003854 0.000003055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018431 RMS 0.000006725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028614 RMS 0.000005765 Search for a local minimum. Step number 22 out of a maximum of 79 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 12 13 14 15 16 17 18 19 20 21 22 DE= -7.41D-08 DEPred=-2.94D-08 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.12D-03 DXMaxT set to 6.36D-01 ITU= 0 0 1 1 1 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00038 0.00124 0.00344 0.00506 0.01984 Eigenvalues --- 0.02590 0.04162 0.04429 0.04557 0.05560 Eigenvalues --- 0.05834 0.06802 0.07889 0.10367 0.13455 Eigenvalues --- 0.13784 0.14916 0.15521 0.15824 0.16006 Eigenvalues --- 0.16018 0.16108 0.16273 0.16726 0.23287 Eigenvalues --- 0.25325 0.28147 0.29250 0.30453 0.31170 Eigenvalues --- 0.32172 0.32715 0.33382 0.33452 0.34075 Eigenvalues --- 0.34511 0.34830 0.34884 0.35101 0.36060 Eigenvalues --- 0.39845 0.42329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.72443287D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22229 -0.19316 0.03571 -0.09718 0.03233 Iteration 1 RMS(Cart)= 0.00064204 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75618 0.00000 -0.00003 -0.00001 -0.00004 2.75614 R2 2.06988 0.00000 -0.00006 0.00000 -0.00006 2.06982 R3 2.08627 -0.00001 0.00005 0.00000 0.00005 2.08632 R4 2.05445 0.00000 0.00000 -0.00001 -0.00001 2.05444 R5 2.75661 -0.00001 -0.00001 0.00000 -0.00001 2.75660 R6 2.75392 0.00001 0.00001 0.00004 0.00004 2.75396 R7 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R8 2.09232 0.00000 0.00001 0.00000 0.00001 2.09233 R9 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06520 R10 2.87337 -0.00001 -0.00005 -0.00002 -0.00007 2.87330 R11 2.07552 0.00000 0.00003 0.00001 0.00005 2.07557 R12 2.10502 -0.00001 -0.00002 -0.00005 -0.00007 2.10496 R13 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R14 2.06043 0.00000 0.00001 0.00001 0.00002 2.06044 R15 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 A1 1.92654 0.00000 0.00028 0.00003 0.00031 1.92685 A2 1.85091 0.00000 -0.00038 0.00001 -0.00037 1.85054 A3 1.98851 0.00000 0.00000 0.00001 0.00001 1.98852 A4 1.81962 -0.00001 0.00008 -0.00010 -0.00002 1.81960 A5 1.95733 0.00000 0.00013 0.00001 0.00014 1.95748 A6 1.90998 0.00000 -0.00015 0.00005 -0.00011 1.90988 A7 2.08829 0.00001 -0.00007 0.00007 0.00000 2.08829 A8 2.11083 -0.00001 0.00006 -0.00005 0.00001 2.11084 A9 2.08389 0.00000 0.00001 -0.00002 -0.00001 2.08388 A10 1.99333 0.00000 0.00001 -0.00001 0.00000 1.99332 A11 1.80759 0.00000 -0.00003 -0.00004 -0.00007 1.80753 A12 1.95307 0.00000 0.00000 0.00003 0.00003 1.95310 A13 1.89239 0.00000 0.00000 -0.00003 -0.00004 1.89235 A14 1.96833 0.00000 0.00002 0.00001 0.00003 1.96836 A15 1.83328 0.00000 0.00000 0.00003 0.00004 1.83332 A16 2.08215 -0.00003 -0.00001 -0.00008 -0.00009 2.08207 A17 1.89268 0.00001 -0.00013 0.00000 -0.00013 1.89255 A18 1.74563 0.00001 0.00020 0.00010 0.00030 1.74593 A19 1.98716 0.00001 0.00003 0.00000 0.00003 1.98719 A20 1.94123 0.00001 0.00010 0.00003 0.00013 1.94136 A21 1.77613 -0.00001 -0.00019 -0.00004 -0.00023 1.77590 A22 1.90891 0.00000 0.00003 0.00002 0.00004 1.90896 A23 1.95415 0.00000 -0.00005 0.00001 -0.00005 1.95410 A24 1.93731 0.00000 0.00005 0.00000 0.00005 1.93736 A25 1.88029 0.00000 -0.00002 0.00000 -0.00002 1.88027 A26 1.88092 0.00000 0.00000 -0.00002 -0.00002 1.88090 A27 1.89998 0.00000 -0.00001 -0.00001 -0.00002 1.89996 D1 2.31601 0.00000 0.00167 -0.00005 0.00162 2.31764 D2 -0.84578 0.00000 0.00153 0.00000 0.00153 -0.84425 D3 -2.00630 0.00000 0.00171 -0.00016 0.00155 -2.00475 D4 1.11509 0.00000 0.00156 -0.00010 0.00146 1.11655 D5 0.09557 0.00000 0.00126 -0.00009 0.00116 0.09674 D6 -3.06622 0.00000 0.00111 -0.00004 0.00107 -3.06515 D7 2.90727 0.00000 -0.00028 -0.00008 -0.00036 2.90690 D8 -1.32148 0.00000 -0.00030 -0.00015 -0.00045 -1.32193 D9 0.64423 0.00000 -0.00031 -0.00012 -0.00043 0.64380 D10 -0.21444 0.00000 -0.00014 -0.00014 -0.00027 -0.21471 D11 1.84000 0.00000 -0.00015 -0.00021 -0.00036 1.83964 D12 -2.47747 0.00000 -0.00017 -0.00018 -0.00034 -2.47782 D13 0.24244 0.00000 -0.00037 -0.00008 -0.00045 0.24199 D14 2.55556 0.00000 -0.00048 -0.00015 -0.00063 2.55493 D15 -1.87599 0.00000 -0.00064 -0.00015 -0.00079 -1.87679 D16 -2.91931 0.00000 -0.00052 -0.00002 -0.00054 -2.91985 D17 -0.60619 0.00000 -0.00063 -0.00009 -0.00072 -0.60691 D18 1.24545 0.00000 -0.00079 -0.00010 -0.00088 1.24456 D19 -3.08362 0.00000 -0.00015 -0.00009 -0.00024 -3.08386 D20 -1.00081 0.00000 -0.00019 -0.00007 -0.00026 -1.00107 D21 1.12644 0.00000 -0.00020 -0.00008 -0.00028 1.12616 D22 0.92802 0.00000 0.00004 -0.00001 0.00002 0.92804 D23 3.01083 0.00000 0.00000 0.00000 0.00000 3.01083 D24 -1.14511 0.00000 -0.00002 0.00000 -0.00002 -1.14513 D25 -1.06622 0.00000 0.00019 0.00001 0.00020 -1.06602 D26 1.01659 0.00000 0.00015 0.00003 0.00018 1.01677 D27 -3.13935 0.00000 0.00014 0.00003 0.00016 -3.13918 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002431 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.062763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013874 0.131686 0.022733 2 6 0 0.034495 0.018665 1.476689 3 6 0 1.307667 -0.143827 2.169884 4 1 0 1.252970 0.010892 3.245706 5 1 0 1.572612 -1.202256 1.981595 6 1 0 2.105213 0.436273 1.698990 7 6 0 -1.197728 0.090849 2.251439 8 6 0 -2.534124 -0.032835 1.536856 9 1 0 -3.341806 0.101630 2.255194 10 1 0 -2.652163 0.722303 0.759250 11 1 0 -2.648060 -1.021278 1.088860 12 1 0 -1.098161 -0.568058 3.124531 13 1 0 -1.078450 1.097846 2.712405 14 1 0 -0.750643 -0.528524 -0.400731 15 1 0 -0.352697 1.149262 -0.198751 16 1 0 0.984766 -0.012628 -0.444666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458488 0.000000 3 C 2.521917 1.458728 0.000000 4 H 3.455069 2.148060 1.088265 0.000000 5 H 2.836584 2.027654 1.107214 1.780976 0.000000 6 H 2.697463 2.124072 1.092857 1.816478 1.745940 7 C 2.537080 1.457334 2.517682 2.645918 3.069156 8 C 2.968489 2.569840 3.895176 4.155016 4.293090 9 H 4.030554 3.465886 4.656729 4.701204 5.091806 10 H 2.828257 2.868442 4.291890 4.683870 4.800707 11 H 3.090606 2.903102 4.193603 4.575522 4.317847 12 H 3.368592 2.083875 2.622847 2.424394 2.973473 13 H 3.059570 1.982492 2.744018 2.627052 3.585065 14 H 1.095302 2.107265 3.315523 4.195466 3.395130 15 H 1.104033 2.057977 3.168488 3.967157 3.740369 16 H 1.087161 2.143735 2.637679 3.700180 2.765415 6 7 8 9 10 6 H 0.000000 7 C 3.366591 0.000000 8 C 4.665811 1.520487 0.000000 9 H 5.485559 2.144109 1.089238 0.000000 10 H 4.857731 2.177326 1.090339 1.760310 0.000000 11 H 5.009023 2.166075 1.091194 1.761403 1.774468 12 H 3.647252 1.098344 2.206618 2.497633 3.110387 13 H 3.405936 1.113894 2.186170 2.514810 2.536222 14 H 3.673633 2.759985 2.679693 3.763662 2.554584 15 H 3.186079 2.799598 3.027921 4.006763 2.527371 16 H 2.460117 3.470298 4.038492 5.101129 3.900870 11 12 13 14 15 11 H 0.000000 12 H 2.598375 0.000000 13 H 3.096815 1.716238 0.000000 14 H 2.462088 3.542570 3.527627 0.000000 15 H 3.411434 3.814329 3.000698 1.736123 0.000000 16 H 4.070197 4.169682 3.931553 1.811001 1.788650 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.514636 1.456804 0.022765 2 6 0 0.528361 -0.001614 0.018720 3 6 0 1.800627 -0.711097 -0.057828 4 1 0 1.734608 -1.772131 0.174918 5 1 0 2.094485 -0.603443 -1.119892 6 1 0 2.585871 -0.202142 0.506700 7 6 0 -0.710551 -0.762904 0.115447 8 6 0 -2.038375 -0.053104 -0.096560 9 1 0 -2.854152 -0.755540 0.069368 10 1 0 -2.170890 0.779147 0.595276 11 1 0 -2.123335 0.320567 -1.118252 12 1 0 -0.599671 -1.683117 -0.473852 13 1 0 -0.620826 -1.148151 1.156742 14 1 0 -0.229433 1.833586 -0.687223 15 1 0 0.123037 1.755226 1.010937 16 1 0 1.492120 1.907484 -0.129982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8538647 3.5412870 2.6068327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8915077858 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= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000022 -0.000016 Ang= -0.01 deg. 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) = -195.536844251 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71514484D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 267841586 words. Actual scratch disk usage= 245467698 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958379748D-01 E2= -0.8548493986D-01 alpha-beta T2 = 0.1876953583D+00 E2= -0.5849264922D+00 beta-beta T2 = 0.2958379748D-01 E2= -0.8548493986D-01 ANorm= 0.1116630177D+01 E2 = -0.7558963719D+00 EUMP2 = -0.19629274062272D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.86D-04 Max=7.83D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=6.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.20D-07 Max=8.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-07 Max=2.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.46D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-08 Max=3.17D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.87D-09 Max=5.39D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-09 Max=2.21D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=4.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.57D-11 Max=5.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000000918 0.000003185 0.000009289 2 6 0.000003081 -0.000002200 -0.000011467 3 6 0.000001971 -0.000005767 -0.000001448 4 1 -0.000001120 0.000001131 0.000000006 5 1 -0.000000510 0.000001718 0.000001287 6 1 0.000000188 0.000001355 0.000000299 7 6 0.000000247 0.000006550 0.000007692 8 6 0.000000936 0.000001003 -0.000001944 9 1 -0.000000514 -0.000000877 0.000000106 10 1 0.000000106 -0.000000474 0.000000894 11 1 -0.000000268 -0.000000724 -0.000000118 12 1 -0.000001125 -0.000000099 -0.000000251 13 1 -0.000002248 -0.000003615 -0.000000886 14 1 -0.000001796 -0.000000625 0.000000101 15 1 -0.000000156 -0.000000376 -0.000002878 16 1 0.000002127 -0.000000185 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011467 RMS 0.000003026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005647 RMS 0.000001594 Search for a local minimum. Step number 23 out of a maximum of 79 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.26D-09 DEPred=-1.06D-08 R= 6.84D-01 Trust test= 6.84D-01 RLast= 4.06D-03 DXMaxT set to 6.36D-01 ITU= 0 0 0 1 1 1 0 1 1 -1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00122 0.00323 0.00490 0.01986 Eigenvalues --- 0.02513 0.04181 0.04486 0.04721 0.05561 Eigenvalues --- 0.05825 0.06798 0.07763 0.10524 0.13506 Eigenvalues --- 0.13883 0.14925 0.15519 0.15833 0.16002 Eigenvalues --- 0.16029 0.16137 0.16199 0.16779 0.23298 Eigenvalues --- 0.24574 0.27313 0.29169 0.30309 0.31339 Eigenvalues --- 0.32112 0.32761 0.33048 0.33422 0.33755 Eigenvalues --- 0.34441 0.34769 0.34879 0.35110 0.36205 Eigenvalues --- 0.39252 0.42500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.65941593D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.10716 -0.11720 0.00161 -0.00276 0.01120 Iteration 1 RMS(Cart)= 0.00009617 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75614 -0.00001 0.00000 -0.00001 -0.00001 2.75613 R2 2.06982 0.00000 0.00001 0.00000 0.00002 2.06984 R3 2.08632 0.00000 -0.00001 0.00000 -0.00001 2.08631 R4 2.05444 0.00000 0.00000 0.00001 0.00001 2.05444 R5 2.75660 0.00000 0.00000 0.00000 0.00000 2.75660 R6 2.75396 0.00001 0.00000 0.00001 0.00001 2.75398 R7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05653 R8 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 R9 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R10 2.87330 0.00000 0.00000 0.00000 0.00000 2.87330 R11 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 R12 2.10496 0.00000 0.00000 -0.00001 -0.00001 2.10494 R13 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R14 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R15 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 A1 1.92685 0.00000 -0.00006 -0.00001 -0.00007 1.92678 A2 1.85054 0.00000 0.00006 0.00003 0.00009 1.85063 A3 1.98852 0.00000 0.00001 -0.00001 0.00000 1.98851 A4 1.81960 0.00000 -0.00003 0.00001 -0.00002 1.81958 A5 1.95748 0.00000 -0.00002 0.00000 -0.00002 1.95745 A6 1.90988 0.00000 0.00004 -0.00001 0.00003 1.90990 A7 2.08829 0.00000 0.00001 0.00000 0.00001 2.08830 A8 2.11084 0.00000 -0.00001 0.00001 0.00000 2.11084 A9 2.08388 0.00000 0.00000 -0.00001 -0.00001 2.08387 A10 1.99332 0.00000 0.00000 -0.00002 -0.00002 1.99330 A11 1.80753 0.00000 0.00002 -0.00001 0.00001 1.80754 A12 1.95310 0.00000 -0.00001 0.00002 0.00001 1.95311 A13 1.89235 0.00000 0.00001 -0.00002 -0.00001 1.89235 A14 1.96836 0.00000 -0.00001 0.00000 0.00000 1.96835 A15 1.83332 0.00000 0.00000 0.00002 0.00002 1.83334 A16 2.08207 0.00000 -0.00001 -0.00001 -0.00002 2.08205 A17 1.89255 0.00000 0.00000 0.00000 0.00000 1.89255 A18 1.74593 0.00000 0.00001 0.00002 0.00003 1.74596 A19 1.98719 0.00000 0.00000 -0.00001 -0.00001 1.98718 A20 1.94136 0.00000 0.00001 0.00000 0.00001 1.94137 A21 1.77590 0.00000 -0.00001 0.00001 0.00000 1.77590 A22 1.90896 0.00000 0.00000 0.00000 0.00001 1.90896 A23 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A24 1.93736 0.00000 0.00000 0.00000 0.00000 1.93735 A25 1.88027 0.00000 0.00000 0.00000 0.00000 1.88027 A26 1.88090 0.00000 0.00000 0.00000 -0.00001 1.88089 A27 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 D1 2.31764 0.00000 -0.00027 -0.00002 -0.00028 2.31735 D2 -0.84425 0.00000 -0.00024 0.00001 -0.00023 -0.84448 D3 -2.00475 0.00000 -0.00029 0.00000 -0.00029 -2.00504 D4 1.11655 0.00000 -0.00027 0.00003 -0.00024 1.11631 D5 0.09674 0.00000 -0.00019 0.00000 -0.00019 0.09655 D6 -3.06515 0.00000 -0.00016 0.00002 -0.00014 -3.06529 D7 2.90690 0.00000 0.00010 -0.00011 0.00000 2.90690 D8 -1.32193 0.00000 0.00012 -0.00014 -0.00002 -1.32195 D9 0.64380 0.00000 0.00012 -0.00011 0.00001 0.64381 D10 -0.21471 0.00000 0.00008 -0.00013 -0.00005 -0.21476 D11 1.83964 0.00000 0.00010 -0.00017 -0.00007 1.83957 D12 -2.47782 0.00000 0.00010 -0.00013 -0.00004 -2.47785 D13 0.24199 0.00000 -0.00002 0.00004 0.00002 0.24201 D14 2.55493 0.00000 -0.00002 0.00001 -0.00001 2.55492 D15 -1.87679 0.00000 -0.00003 0.00004 0.00000 -1.87678 D16 -2.91985 0.00000 0.00001 0.00007 0.00007 -2.91977 D17 -0.60691 0.00000 0.00000 0.00004 0.00004 -0.60687 D18 1.24456 0.00000 -0.00001 0.00006 0.00006 1.24462 D19 -3.08386 0.00000 -0.00001 -0.00007 -0.00008 -3.08394 D20 -1.00107 0.00000 -0.00001 -0.00006 -0.00007 -1.00114 D21 1.12616 0.00000 -0.00001 -0.00006 -0.00007 1.12609 D22 0.92804 0.00000 -0.00001 -0.00004 -0.00005 0.92799 D23 3.01083 0.00000 -0.00001 -0.00004 -0.00004 3.01078 D24 -1.14513 0.00000 -0.00001 -0.00003 -0.00004 -1.14517 D25 -1.06602 0.00000 -0.00001 -0.00004 -0.00005 -1.06607 D26 1.01677 0.00000 0.00000 -0.00004 -0.00004 1.01673 D27 -3.13918 0.00000 0.00000 -0.00004 -0.00004 -3.13923 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-6.590343D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,15) 1.104 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1072 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5205 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0983 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1139 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0892 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0903 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,14) 110.4003 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.0281 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.9336 -DE/DX = 0.0 ! ! A4 A(14,1,15) 104.2555 -DE/DX = 0.0 ! ! A5 A(14,1,16) 112.1552 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4278 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.65 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9424 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3975 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.2091 -DE/DX = 0.0 ! ! A11 A(2,3,5) 103.5636 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.9047 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.4239 -DE/DX = 0.0 ! ! A14 A(4,3,6) 112.7785 -DE/DX = 0.0 ! ! A15 A(5,3,6) 105.0415 -DE/DX = 0.0 ! ! A16 A(2,7,8) 119.2936 -DE/DX = 0.0 ! ! A17 A(2,7,12) 108.4352 -DE/DX = 0.0 ! ! A18 A(2,7,13) 100.0344 -DE/DX = 0.0 ! ! A19 A(8,7,12) 113.8575 -DE/DX = 0.0 ! ! A20 A(8,7,13) 111.2319 -DE/DX = 0.0 ! ! A21 A(12,7,13) 101.7516 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.3752 -DE/DX = 0.0 ! ! A23 A(7,8,10) 111.9618 -DE/DX = 0.0 ! ! A24 A(7,8,11) 111.0024 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.7316 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.7676 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.8598 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 132.7908 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -48.372 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -114.8638 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 63.9734 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 5.5427 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -175.62 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 166.5534 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -75.7409 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 36.8869 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -12.302 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 105.4038 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -141.9685 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 13.865 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 146.3866 -DE/DX = 0.0 ! ! D15 D(1,2,7,13) -107.532 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -167.2948 -DE/DX = 0.0 ! ! D17 D(3,2,7,12) -34.7733 -DE/DX = 0.0 ! ! D18 D(3,2,7,13) 71.3082 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) -176.6921 -DE/DX = 0.0 ! ! D20 D(2,7,8,10) -57.3571 -DE/DX = 0.0 ! ! D21 D(2,7,8,11) 64.5242 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 53.1728 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 172.5078 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -65.6109 -DE/DX = 0.0 ! ! D25 D(13,7,8,9) -61.0782 -DE/DX = 0.0 ! ! D26 D(13,7,8,10) 58.2567 -DE/DX = 0.0 ! ! D27 D(13,7,8,11) -179.862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013874 0.131686 0.022733 2 6 0 0.034495 0.018665 1.476689 3 6 0 1.307667 -0.143827 2.169884 4 1 0 1.252970 0.010892 3.245706 5 1 0 1.572612 -1.202256 1.981595 6 1 0 2.105213 0.436273 1.698990 7 6 0 -1.197728 0.090849 2.251439 8 6 0 -2.534124 -0.032835 1.536856 9 1 0 -3.341806 0.101630 2.255194 10 1 0 -2.652163 0.722303 0.759250 11 1 0 -2.648060 -1.021278 1.088860 12 1 0 -1.098161 -0.568058 3.124531 13 1 0 -1.078450 1.097846 2.712405 14 1 0 -0.750643 -0.528524 -0.400731 15 1 0 -0.352697 1.149262 -0.198751 16 1 0 0.984766 -0.012628 -0.444666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458488 0.000000 3 C 2.521917 1.458728 0.000000 4 H 3.455069 2.148060 1.088265 0.000000 5 H 2.836584 2.027654 1.107214 1.780976 0.000000 6 H 2.697463 2.124072 1.092857 1.816478 1.745940 7 C 2.537080 1.457334 2.517682 2.645918 3.069156 8 C 2.968489 2.569840 3.895176 4.155016 4.293090 9 H 4.030554 3.465886 4.656729 4.701204 5.091806 10 H 2.828257 2.868442 4.291890 4.683870 4.800707 11 H 3.090606 2.903102 4.193603 4.575522 4.317847 12 H 3.368592 2.083875 2.622847 2.424394 2.973473 13 H 3.059570 1.982492 2.744018 2.627052 3.585065 14 H 1.095302 2.107265 3.315523 4.195466 3.395130 15 H 1.104033 2.057977 3.168488 3.967157 3.740369 16 H 1.087161 2.143735 2.637679 3.700180 2.765415 6 7 8 9 10 6 H 0.000000 7 C 3.366591 0.000000 8 C 4.665811 1.520487 0.000000 9 H 5.485559 2.144109 1.089238 0.000000 10 H 4.857731 2.177326 1.090339 1.760310 0.000000 11 H 5.009023 2.166075 1.091194 1.761403 1.774468 12 H 3.647252 1.098344 2.206618 2.497633 3.110387 13 H 3.405936 1.113894 2.186170 2.514810 2.536222 14 H 3.673633 2.759985 2.679693 3.763662 2.554584 15 H 3.186079 2.799598 3.027921 4.006763 2.527371 16 H 2.460117 3.470298 4.038492 5.101129 3.900870 11 12 13 14 15 11 H 0.000000 12 H 2.598375 0.000000 13 H 3.096815 1.716238 0.000000 14 H 2.462088 3.542570 3.527627 0.000000 15 H 3.411434 3.814329 3.000698 1.736123 0.000000 16 H 4.070197 4.169682 3.931553 1.811001 1.788650 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.514636 1.456804 0.022765 2 6 0 0.528361 -0.001614 0.018720 3 6 0 1.800627 -0.711097 -0.057828 4 1 0 1.734608 -1.772131 0.174918 5 1 0 2.094485 -0.603443 -1.119892 6 1 0 2.585871 -0.202142 0.506700 7 6 0 -0.710551 -0.762904 0.115447 8 6 0 -2.038375 -0.053104 -0.096560 9 1 0 -2.854152 -0.755540 0.069368 10 1 0 -2.170890 0.779147 0.595276 11 1 0 -2.123335 0.320567 -1.118252 12 1 0 -0.599671 -1.683117 -0.473852 13 1 0 -0.620826 -1.148151 1.156742 14 1 0 -0.229433 1.833586 -0.687223 15 1 0 0.123037 1.755226 1.010937 16 1 0 1.492120 1.907484 -0.129982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8538647 3.5412870 2.6068327 ********************************************************************** 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) 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) (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) (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) (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 -- -11.55919 -11.43885 -11.43506 -11.43383 -11.38912 Alpha occ. eigenvalues -- -1.35407 -1.21425 -1.17889 -1.07660 -0.93495 Alpha occ. eigenvalues -- -0.85318 -0.83459 -0.81793 -0.76995 -0.75104 Alpha occ. eigenvalues -- -0.74226 -0.73546 -0.69950 -0.68649 -0.67929 Alpha virt. eigenvalues -- -0.14508 -0.07552 -0.04698 -0.04475 -0.04350 Alpha virt. eigenvalues -- -0.02302 -0.02099 -0.01544 -0.00934 -0.00654 Alpha virt. eigenvalues -- 0.01639 0.02471 0.03525 0.03885 0.04138 Alpha virt. eigenvalues -- 0.05043 0.06012 0.08134 0.08748 0.10255 Alpha virt. eigenvalues -- 0.11639 0.12329 0.13010 0.14735 0.14970 Alpha virt. eigenvalues -- 0.16378 0.17887 0.19228 0.19655 0.20525 Alpha virt. eigenvalues -- 0.21328 0.23497 0.23865 0.25394 0.28067 Alpha virt. eigenvalues -- 0.30101 0.34893 0.36055 0.38099 0.39706 Alpha virt. eigenvalues -- 0.41699 0.43815 0.45720 0.47004 0.47767 Alpha virt. eigenvalues -- 0.51503 0.52809 0.54189 0.56699 0.57914 Alpha virt. eigenvalues -- 0.59222 0.60071 0.61761 0.62877 0.64749 Alpha virt. eigenvalues -- 0.65392 0.66588 0.67132 0.67495 0.69283 Alpha virt. eigenvalues -- 0.70560 0.73122 0.74295 0.75480 0.77107 Alpha virt. eigenvalues -- 0.81409 0.85493 0.87043 0.90414 0.92816 Alpha virt. eigenvalues -- 0.94553 0.97771 0.99966 1.02581 1.06010 Alpha virt. eigenvalues -- 1.08367 1.12369 1.13451 1.17173 1.20612 Alpha virt. eigenvalues -- 1.21505 1.25633 1.28126 1.33674 1.34449 Alpha virt. eigenvalues -- 1.35505 1.36933 1.38661 1.42416 1.50160 Alpha virt. eigenvalues -- 1.56527 1.56623 1.57964 1.62997 1.69281 Alpha virt. eigenvalues -- 1.77460 1.80036 1.83804 1.84495 1.89498 Alpha virt. eigenvalues -- 1.90708 1.96957 1.99678 2.01843 2.02963 Alpha virt. eigenvalues -- 2.12066 2.19994 2.26011 2.28087 2.29029 Alpha virt. eigenvalues -- 2.31305 2.33220 2.36301 2.39304 2.42340 Alpha virt. eigenvalues -- 2.44719 2.46093 2.48095 2.49141 2.49325 Alpha virt. eigenvalues -- 2.52323 2.53714 2.56316 2.57253 2.62187 Alpha virt. eigenvalues -- 2.75943 2.79043 2.80114 2.80811 2.85589 Alpha virt. eigenvalues -- 2.87757 2.91637 2.92706 2.97420 3.03016 Alpha virt. eigenvalues -- 3.04086 3.06965 3.19726 3.26523 3.30710 Alpha virt. eigenvalues -- 3.32094 3.37401 3.41736 3.46317 3.48371 Alpha virt. eigenvalues -- 3.50202 3.51161 3.56236 3.58622 3.61107 Alpha virt. eigenvalues -- 3.62155 3.64448 3.67883 3.68444 3.71308 Alpha virt. eigenvalues -- 3.75271 3.77022 3.78186 3.80247 3.82291 Alpha virt. eigenvalues -- 3.85209 3.89745 3.97407 4.06552 4.08151 Alpha virt. eigenvalues -- 4.24459 4.38008 4.38564 4.39618 4.45280 Alpha virt. eigenvalues -- 4.47273 4.48139 4.53032 4.70779 4.92759 Alpha virt. eigenvalues -- 4.99440 24.64060 24.89299 24.95159 25.05273 Alpha virt. eigenvalues -- 25.10362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.144363 -0.017534 -0.214813 0.000474 -0.032256 0.020090 2 C -0.017534 5.202886 -0.088078 -0.067101 0.071487 -0.044107 3 C -0.214813 -0.088078 5.726258 0.420086 0.354600 0.405815 4 H 0.000474 -0.067101 0.420086 0.454673 -0.012175 -0.016051 5 H -0.032256 0.071487 0.354600 -0.012175 0.424709 -0.016800 6 H 0.020090 -0.044107 0.405815 -0.016051 -0.016800 0.447326 7 C -0.075674 -0.214578 0.014809 0.021360 -0.027150 0.002012 8 C -0.175562 0.273189 -0.074149 0.007970 0.002619 -0.003210 9 H 0.006166 0.018398 0.000390 -0.000029 -0.000003 0.000003 10 H 0.011515 -0.041570 0.007440 0.000001 0.000002 0.000011 11 H -0.037836 0.024902 0.002580 0.000018 0.000075 -0.000015 12 H 0.020334 -0.080890 0.023919 0.001037 -0.000859 0.000452 13 H -0.024351 0.032955 -0.026234 0.000996 0.000718 -0.001087 14 H 0.386168 0.017401 -0.002932 -0.000070 -0.000669 0.000387 15 H 0.369353 -0.007623 0.003540 -0.000165 0.000436 -0.000859 16 H 0.391056 -0.033987 0.005870 0.000202 -0.000173 0.000306 7 8 9 10 11 12 1 C -0.075674 -0.175562 0.006166 0.011515 -0.037836 0.020334 2 C -0.214578 0.273189 0.018398 -0.041570 0.024902 -0.080890 3 C 0.014809 -0.074149 0.000390 0.007440 0.002580 0.023919 4 H 0.021360 0.007970 -0.000029 0.000001 0.000018 0.001037 5 H -0.027150 0.002619 -0.000003 0.000002 0.000075 -0.000859 6 H 0.002012 -0.003210 0.000003 0.000011 -0.000015 0.000452 7 C 6.137309 -0.251646 -0.040691 0.015304 -0.062958 0.453618 8 C -0.251646 5.485953 0.408793 0.392127 0.456950 -0.055984 9 H -0.040691 0.408793 0.470434 -0.018405 -0.015502 -0.003566 10 H 0.015304 0.392127 -0.018405 0.520332 -0.029332 0.004404 11 H -0.062958 0.456950 -0.015502 -0.029332 0.495638 -0.002681 12 H 0.453618 -0.055984 -0.003566 0.004404 -0.002681 0.464381 13 H 0.364069 -0.001966 -0.002732 -0.004813 0.004079 -0.021341 14 H -0.043714 0.017858 0.000192 -0.004242 0.002395 -0.000748 15 H 0.016656 -0.013980 -0.000040 0.000655 -0.000022 0.000082 16 H 0.018677 0.002680 -0.000004 0.000289 -0.000162 0.000019 13 14 15 16 1 C -0.024351 0.386168 0.369353 0.391056 2 C 0.032955 0.017401 -0.007623 -0.033987 3 C -0.026234 -0.002932 0.003540 0.005870 4 H 0.000996 -0.000070 -0.000165 0.000202 5 H 0.000718 -0.000669 0.000436 -0.000173 6 H -0.001087 0.000387 -0.000859 0.000306 7 C 0.364069 -0.043714 0.016656 0.018677 8 C -0.001966 0.017858 -0.013980 0.002680 9 H -0.002732 0.000192 -0.000040 -0.000004 10 H -0.004813 -0.004242 0.000655 0.000289 11 H 0.004079 0.002395 -0.000022 -0.000162 12 H -0.021341 -0.000748 0.000082 0.000019 13 H 0.459107 0.000787 -0.001768 -0.000138 14 H 0.000787 0.443051 -0.017054 -0.015058 15 H -0.001768 -0.017054 0.425050 -0.010845 16 H -0.000138 -0.015058 -0.010845 0.452944 Mulliken charges: 1 1 C -0.771493 2 C 0.954251 3 C -0.559102 4 H 0.188775 5 H 0.235441 6 H 0.205728 7 C -0.327404 8 C -0.471642 9 H 0.176595 10 H 0.146283 11 H 0.161871 12 H 0.197822 13 H 0.221718 14 H 0.216247 15 H 0.236586 16 H 0.188322 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130338 2 C 0.954251 3 C 0.070841 7 C 0.092137 8 C 0.013108 Electronic spatial extent (au): = 519.7086 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7437 Y= -0.0044 Z= 0.1460 Tot= 1.7498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3492 YY= -24.7317 ZZ= -29.0692 XY= 0.1142 XZ= -0.5449 YZ= 0.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7008 YY= 0.3183 ZZ= -4.0192 XY= 0.1142 XZ= -0.5449 YZ= 0.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3320 YYY= 1.7941 ZZZ= 0.0694 XYY= 2.5408 XXY= -3.2108 XXZ= -0.9436 XZZ= 1.0710 YZZ= 0.5844 YYZ= 0.8812 XYZ= 0.8309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.3141 YYYY= -179.4383 ZZZZ= -51.5397 XXXY= 3.8125 XXXZ= -0.7562 YYYX= 0.8462 YYYZ= 0.6400 ZZZX= -2.3962 ZZZY= 0.4249 XXYY= -93.2139 XXZZ= -74.7888 YYZZ= -38.7121 XXYZ= 0.2877 YYXZ= -0.3481 ZZXY= -1.9734 N-N= 1.848915077858D+02 E-N=-8.151233661416D+02 KE= 1.954356619150D+02 B after Tr= -0.029400 -0.056528 -0.004980 Rot= 0.999942 0.010247 0.000305 -0.003383 Ang= 1.24 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,8,A10,9,D9,0 H,7,B12,8,A11,9,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.45848807 B2=1.45872792 B3=1.08826534 B4=1.10721364 B5=1.09285665 B6=1.45733382 B7=1.52048689 B8=1.08923816 B9=1.09033879 B10=1.09119373 B11=1.09834401 B12=1.11389447 B13=1.09530199 B14=1.10403343 B15=1.08716118 A1=119.65002094 A2=114.20908929 A3=103.5636042 A4=111.90466518 A5=120.94241238 A6=119.29364273 A7=109.3752323 A8=111.96177274 A9=111.00237436 A10=113.85751861 A11=111.23188933 A12=110.40029549 A13=106.02810924 A14=113.93356064 D1=166.55336367 D2=-75.74089782 D3=36.88686087 D4=178.83726217 D5=13.86504056 D6=-176.69207515 D7=-57.35712035 D8=64.5241788 D9=53.17281304 D10=-61.0782451 D11=132.79077871 D12=-114.86381647 D13=5.54272281 1\1\GINC-COMPUTE-0-11\FOpt\RMP2-FC\6-311+G(2d,p)\C5H11(1+)\ZDANOVSKAIA \25-Aug-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. C5 H11(+1) tertiary cation\\1,1\C,0.0127865033,0.1586070888,0.021869083\C ,0.0334080596,0.0455857158,1.475825194\C,1.3065792446,-0.116905808,2.1 690198068\H,1.251883067,0.0378130379,3.2448412887\H,1.5715250762,-1.17 53352934,1.980730752\H,2.1041251804,0.4631935188,1.6981260766\C,-1.198 8151014,0.1177694377,2.2505751298\C,-2.535211068,-0.0059136569,1.53599 22378\H,-3.342893299,0.1285513727,2.2543294384\H,-2.6532505151,0.74922 39703,0.7583853183\H,-2.6491475763,-0.9943574813,1.0879955416\H,-1.099 248287,-0.5411366808,3.1236666091\H,-1.0795375409,1.1247673596,2.71154 03482\H,-0.7517307424,-0.501603282,-0.4015953127\H,-0.3537844415,1.176 1826937,-0.1996155456\H,0.9836781953,0.0142927715,-0.4455302527\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-195.5368443\MP2=-196.2927406\RMSD=7. 767e-09\RMSF=3.026e-06\Dipole=0.6595765,0.0489395,0.0106315\PG=C01 [X( C5H11)]\\@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 2 hours 3 minutes 59.7 seconds. File lengths (MBytes): RWF= 1899 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 25 13:22:44 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" ---------------------------- 1. C5H11(+1) tertiary cation ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0138738647,0.1316861662,0.0227333245 C,0,0.034495421,0.0186647932,1.4766894355 C,0,1.307666606,-0.1438267306,2.1698840482 H,0,1.2529704284,0.0108921153,3.2457055301 H,0,1.5726124376,-1.2022562161,1.9815949935 H,0,2.1052125417,0.4362725962,1.698990318 C,0,-1.19772774,0.090848515,2.2514393713 C,0,-2.5341237066,-0.0328345795,1.5368564793 H,0,-3.3418059376,0.1016304501,2.2551936799 H,0,-2.6521631538,0.7223030477,0.7592495598 H,0,-2.648060215,-1.0212784039,1.0888597831 H,0,-1.0981609256,-0.5680576034,3.1245308506 H,0,-1.0784501795,1.097846437,2.7124045897 H,0,-0.7506433811,-0.5285242047,-0.4007310712 H,0,-0.3526970801,1.1492617711,-0.1987513041 H,0,0.9847655567,-0.0126281512,-0.4446660112 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.104 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1072 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.1139 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 110.4003 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 106.0281 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 113.9336 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 104.2555 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 112.1552 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.4278 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.65 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9424 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3975 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.2091 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 103.5636 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 111.9047 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.4239 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 112.7785 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 105.0415 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 119.2936 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 108.4352 calculate D2E/DX2 analytically ! ! A18 A(2,7,13) 100.0344 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 113.8575 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 111.2319 calculate D2E/DX2 analytically ! ! A21 A(12,7,13) 101.7516 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 109.3752 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 111.9618 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 111.0024 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.7316 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.7676 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.8598 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 132.7908 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -48.372 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -114.8638 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 63.9734 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 5.5427 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -175.62 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 166.5534 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -75.7409 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 36.8869 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -12.302 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 105.4038 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -141.9685 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 13.865 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) 146.3866 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,13) -107.532 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -167.2948 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,12) -34.7733 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,13) 71.3082 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,9) -176.6921 calculate D2E/DX2 analytically ! ! D20 D(2,7,8,10) -57.3571 calculate D2E/DX2 analytically ! ! D21 D(2,7,8,11) 64.5242 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,9) 53.1728 calculate D2E/DX2 analytically ! ! D23 D(12,7,8,10) 172.5078 calculate D2E/DX2 analytically ! ! D24 D(12,7,8,11) -65.6109 calculate D2E/DX2 analytically ! ! D25 D(13,7,8,9) -61.0782 calculate D2E/DX2 analytically ! ! D26 D(13,7,8,10) 58.2567 calculate D2E/DX2 analytically ! ! D27 D(13,7,8,11) -179.862 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013874 0.131686 0.022733 2 6 0 0.034495 0.018665 1.476689 3 6 0 1.307667 -0.143827 2.169884 4 1 0 1.252970 0.010892 3.245706 5 1 0 1.572612 -1.202256 1.981595 6 1 0 2.105213 0.436273 1.698990 7 6 0 -1.197728 0.090849 2.251439 8 6 0 -2.534124 -0.032835 1.536856 9 1 0 -3.341806 0.101630 2.255194 10 1 0 -2.652163 0.722303 0.759250 11 1 0 -2.648060 -1.021278 1.088860 12 1 0 -1.098161 -0.568058 3.124531 13 1 0 -1.078450 1.097846 2.712405 14 1 0 -0.750643 -0.528524 -0.400731 15 1 0 -0.352697 1.149262 -0.198751 16 1 0 0.984766 -0.012628 -0.444666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458488 0.000000 3 C 2.521917 1.458728 0.000000 4 H 3.455069 2.148060 1.088265 0.000000 5 H 2.836584 2.027654 1.107214 1.780976 0.000000 6 H 2.697463 2.124072 1.092857 1.816478 1.745940 7 C 2.537080 1.457334 2.517682 2.645918 3.069156 8 C 2.968489 2.569840 3.895176 4.155016 4.293090 9 H 4.030554 3.465886 4.656729 4.701204 5.091806 10 H 2.828257 2.868442 4.291890 4.683870 4.800707 11 H 3.090606 2.903102 4.193603 4.575522 4.317847 12 H 3.368592 2.083875 2.622847 2.424394 2.973473 13 H 3.059570 1.982492 2.744018 2.627052 3.585065 14 H 1.095302 2.107265 3.315523 4.195466 3.395130 15 H 1.104033 2.057977 3.168488 3.967157 3.740369 16 H 1.087161 2.143735 2.637679 3.700180 2.765415 6 7 8 9 10 6 H 0.000000 7 C 3.366591 0.000000 8 C 4.665811 1.520487 0.000000 9 H 5.485559 2.144109 1.089238 0.000000 10 H 4.857731 2.177326 1.090339 1.760310 0.000000 11 H 5.009023 2.166075 1.091194 1.761403 1.774468 12 H 3.647252 1.098344 2.206618 2.497633 3.110387 13 H 3.405936 1.113894 2.186170 2.514810 2.536222 14 H 3.673633 2.759985 2.679693 3.763662 2.554584 15 H 3.186079 2.799598 3.027921 4.006763 2.527371 16 H 2.460117 3.470298 4.038492 5.101129 3.900870 11 12 13 14 15 11 H 0.000000 12 H 2.598375 0.000000 13 H 3.096815 1.716238 0.000000 14 H 2.462088 3.542570 3.527627 0.000000 15 H 3.411434 3.814329 3.000698 1.736123 0.000000 16 H 4.070197 4.169682 3.931553 1.811001 1.788650 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] 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 0.514636 1.456804 0.022765 2 6 0 0.528361 -0.001614 0.018720 3 6 0 1.800627 -0.711097 -0.057828 4 1 0 1.734608 -1.772131 0.174918 5 1 0 2.094485 -0.603443 -1.119892 6 1 0 2.585871 -0.202142 0.506700 7 6 0 -0.710551 -0.762904 0.115447 8 6 0 -2.038375 -0.053104 -0.096560 9 1 0 -2.854152 -0.755540 0.069368 10 1 0 -2.170890 0.779147 0.595276 11 1 0 -2.123335 0.320567 -1.118252 12 1 0 -0.599671 -1.683117 -0.473852 13 1 0 -0.620826 -1.148151 1.156742 14 1 0 -0.229433 1.833586 -0.687223 15 1 0 0.123037 1.755226 1.010937 16 1 0 1.492120 1.907484 -0.129982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8538647 3.5412870 2.6068327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8915077858 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= 201 RedAO= T EigKep= 2.11D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-5066/592179/Gau-31268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -195.536844251 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0005 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 196 NOA= 15 NOB= 15 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.71514491D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 16199500 words. Estimated scratch disk usage= 270468522 words. Actual scratch disk usage= 248126378 words. GetIJB would need an additional 24889410 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958379734D-01 E2= -0.8548493953D-01 alpha-beta T2 = 0.1876953577D+00 E2= -0.5849264913D+00 beta-beta T2 = 0.2958379734D-01 E2= -0.8548493953D-01 ANorm= 0.1116630177D+01 E2 = -0.7558963703D+00 EUMP2 = -0.19629274062115D+03 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 51. 48 vectors produced by pass 0 Test12= 7.10D-15 1.96D-09 XBig12= 1.37D+01 1.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.10D-15 1.96D-09 XBig12= 4.09D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 3.33D-03 8.45D-03. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 2.35D-05 5.26D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 1.51D-07 5.76D-05. 48 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 8.92D-10 3.66D-06. 31 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 4.74D-12 2.51D-07. 4 vectors produced by pass 7 Test12= 7.10D-15 1.96D-09 XBig12= 1.82D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 323 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 26208800 In DefCFB: NBatch= 1 ICI= 20 ICA=181 LFMax= 17 Large arrays: LIAPS= 614111280 LIARS= 155055460 words. Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 32464251 LASXX= 75875245 LTotXX= 75875245 LenRXX= 152867875 LTotAB= 76992630 MaxLAS= 89674140 LenRXY= 0 NonZer= 228743120 LenScr= 347811840 LnRSAI= 89674140 LnScr1= 136819200 LExtra= 0 Total= 727173055 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 20. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2958379734D-01 E2= -0.8548493953D-01 alpha-beta T2 = 0.1876953577D+00 E2= -0.5849264913D+00 beta-beta T2 = 0.2958379734D-01 E2= -0.8548493953D-01 ANorm= 0.1579153541D+01 E2 = -0.7558963703D+00 EUMP2 = -0.19629274062115D+03 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.63D-03 Max=1.17D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.86D-04 Max=7.83D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=6.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-05 Max=1.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.20D-07 Max=8.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-07 Max=2.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.46D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-08 Max=3.17D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.87D-09 Max=5.39D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-09 Max=2.21D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-10 Max=4.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.57D-11 Max=5.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 471470179 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 140 NAB= 210 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 175 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 70 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 9.27% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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) 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) (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) (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) (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 -- -11.55919 -11.43885 -11.43506 -11.43383 -11.38912 Alpha occ. eigenvalues -- -1.35407 -1.21425 -1.17889 -1.07660 -0.93495 Alpha occ. eigenvalues -- -0.85318 -0.83459 -0.81793 -0.76995 -0.75104 Alpha occ. eigenvalues -- -0.74226 -0.73546 -0.69950 -0.68649 -0.67929 Alpha virt. eigenvalues -- -0.14508 -0.07552 -0.04698 -0.04475 -0.04350 Alpha virt. eigenvalues -- -0.02302 -0.02099 -0.01544 -0.00934 -0.00654 Alpha virt. eigenvalues -- 0.01639 0.02471 0.03525 0.03885 0.04138 Alpha virt. eigenvalues -- 0.05043 0.06012 0.08134 0.08748 0.10255 Alpha virt. eigenvalues -- 0.11639 0.12329 0.13010 0.14735 0.14970 Alpha virt. eigenvalues -- 0.16378 0.17887 0.19228 0.19655 0.20525 Alpha virt. eigenvalues -- 0.21328 0.23497 0.23865 0.25394 0.28067 Alpha virt. eigenvalues -- 0.30101 0.34893 0.36055 0.38099 0.39706 Alpha virt. eigenvalues -- 0.41699 0.43815 0.45720 0.47004 0.47767 Alpha virt. eigenvalues -- 0.51503 0.52809 0.54189 0.56699 0.57914 Alpha virt. eigenvalues -- 0.59222 0.60071 0.61761 0.62877 0.64749 Alpha virt. eigenvalues -- 0.65392 0.66588 0.67132 0.67495 0.69283 Alpha virt. eigenvalues -- 0.70560 0.73122 0.74295 0.75480 0.77107 Alpha virt. eigenvalues -- 0.81409 0.85493 0.87043 0.90414 0.92816 Alpha virt. eigenvalues -- 0.94553 0.97771 0.99966 1.02581 1.06010 Alpha virt. eigenvalues -- 1.08367 1.12369 1.13451 1.17173 1.20612 Alpha virt. eigenvalues -- 1.21505 1.25633 1.28126 1.33674 1.34449 Alpha virt. eigenvalues -- 1.35505 1.36933 1.38661 1.42416 1.50160 Alpha virt. eigenvalues -- 1.56527 1.56623 1.57964 1.62997 1.69281 Alpha virt. eigenvalues -- 1.77460 1.80036 1.83804 1.84495 1.89498 Alpha virt. eigenvalues -- 1.90708 1.96957 1.99678 2.01843 2.02963 Alpha virt. eigenvalues -- 2.12066 2.19994 2.26011 2.28087 2.29029 Alpha virt. eigenvalues -- 2.31305 2.33220 2.36301 2.39304 2.42340 Alpha virt. eigenvalues -- 2.44719 2.46093 2.48095 2.49141 2.49325 Alpha virt. eigenvalues -- 2.52323 2.53714 2.56316 2.57253 2.62187 Alpha virt. eigenvalues -- 2.75943 2.79043 2.80114 2.80811 2.85589 Alpha virt. eigenvalues -- 2.87757 2.91637 2.92706 2.97420 3.03016 Alpha virt. eigenvalues -- 3.04086 3.06965 3.19726 3.26523 3.30710 Alpha virt. eigenvalues -- 3.32094 3.37401 3.41736 3.46317 3.48371 Alpha virt. eigenvalues -- 3.50202 3.51161 3.56236 3.58622 3.61107 Alpha virt. eigenvalues -- 3.62155 3.64448 3.67883 3.68444 3.71308 Alpha virt. eigenvalues -- 3.75271 3.77022 3.78186 3.80247 3.82291 Alpha virt. eigenvalues -- 3.85209 3.89745 3.97407 4.06552 4.08151 Alpha virt. eigenvalues -- 4.24459 4.38008 4.38564 4.39618 4.45280 Alpha virt. eigenvalues -- 4.47273 4.48139 4.53032 4.70779 4.92759 Alpha virt. eigenvalues -- 4.99440 24.64060 24.89299 24.95159 25.05273 Alpha virt. eigenvalues -- 25.10362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.144363 -0.017534 -0.214813 0.000474 -0.032256 0.020090 2 C -0.017534 5.202886 -0.088078 -0.067101 0.071487 -0.044107 3 C -0.214813 -0.088078 5.726258 0.420086 0.354600 0.405815 4 H 0.000474 -0.067101 0.420086 0.454673 -0.012175 -0.016051 5 H -0.032256 0.071487 0.354600 -0.012175 0.424709 -0.016800 6 H 0.020090 -0.044107 0.405815 -0.016051 -0.016800 0.447326 7 C -0.075674 -0.214578 0.014809 0.021360 -0.027150 0.002012 8 C -0.175562 0.273189 -0.074149 0.007970 0.002619 -0.003210 9 H 0.006166 0.018398 0.000390 -0.000029 -0.000003 0.000003 10 H 0.011515 -0.041570 0.007440 0.000001 0.000002 0.000011 11 H -0.037836 0.024902 0.002580 0.000018 0.000075 -0.000015 12 H 0.020334 -0.080890 0.023919 0.001037 -0.000859 0.000452 13 H -0.024351 0.032955 -0.026234 0.000996 0.000718 -0.001087 14 H 0.386167 0.017401 -0.002932 -0.000070 -0.000669 0.000387 15 H 0.369353 -0.007624 0.003540 -0.000165 0.000436 -0.000859 16 H 0.391056 -0.033987 0.005870 0.000202 -0.000173 0.000306 7 8 9 10 11 12 1 C -0.075674 -0.175562 0.006166 0.011515 -0.037836 0.020334 2 C -0.214578 0.273189 0.018398 -0.041570 0.024902 -0.080890 3 C 0.014809 -0.074149 0.000390 0.007440 0.002580 0.023919 4 H 0.021360 0.007970 -0.000029 0.000001 0.000018 0.001037 5 H -0.027150 0.002619 -0.000003 0.000002 0.000075 -0.000859 6 H 0.002012 -0.003210 0.000003 0.000011 -0.000015 0.000452 7 C 6.137309 -0.251646 -0.040691 0.015304 -0.062958 0.453618 8 C -0.251646 5.485953 0.408793 0.392127 0.456950 -0.055984 9 H -0.040691 0.408793 0.470434 -0.018405 -0.015502 -0.003566 10 H 0.015304 0.392127 -0.018405 0.520332 -0.029332 0.004404 11 H -0.062958 0.456950 -0.015502 -0.029332 0.495638 -0.002681 12 H 0.453618 -0.055984 -0.003566 0.004404 -0.002681 0.464381 13 H 0.364069 -0.001966 -0.002732 -0.004813 0.004079 -0.021341 14 H -0.043714 0.017858 0.000192 -0.004242 0.002395 -0.000748 15 H 0.016656 -0.013980 -0.000040 0.000655 -0.000022 0.000082 16 H 0.018677 0.002680 -0.000004 0.000289 -0.000162 0.000019 13 14 15 16 1 C -0.024351 0.386167 0.369353 0.391056 2 C 0.032955 0.017401 -0.007624 -0.033987 3 C -0.026234 -0.002932 0.003540 0.005870 4 H 0.000996 -0.000070 -0.000165 0.000202 5 H 0.000718 -0.000669 0.000436 -0.000173 6 H -0.001087 0.000387 -0.000859 0.000306 7 C 0.364069 -0.043714 0.016656 0.018677 8 C -0.001966 0.017858 -0.013980 0.002680 9 H -0.002732 0.000192 -0.000040 -0.000004 10 H -0.004813 -0.004242 0.000655 0.000289 11 H 0.004079 0.002395 -0.000022 -0.000162 12 H -0.021341 -0.000748 0.000082 0.000019 13 H 0.459107 0.000787 -0.001768 -0.000138 14 H 0.000787 0.443051 -0.017054 -0.015058 15 H -0.001768 -0.017054 0.425050 -0.010845 16 H -0.000138 -0.015058 -0.010845 0.452944 Mulliken charges: 1 1 C -0.771493 2 C 0.954251 3 C -0.559102 4 H 0.188775 5 H 0.235441 6 H 0.205728 7 C -0.327404 8 C -0.471642 9 H 0.176595 10 H 0.146283 11 H 0.161871 12 H 0.197822 13 H 0.221718 14 H 0.216247 15 H 0.236586 16 H 0.188322 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130338 2 C 0.954251 3 C 0.070841 7 C 0.092137 8 C 0.013108 APT charges: 1 1 C -0.260732 2 C 0.799704 3 C -0.271800 4 H 0.079747 5 H 0.125907 6 H 0.107293 7 C -0.199215 8 C 0.028390 9 H 0.052052 10 H 0.025624 11 H 0.024593 12 H 0.077158 13 H 0.087242 14 H 0.115334 15 H 0.132100 16 H 0.076602 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063305 2 C 0.799704 3 C 0.041147 7 C -0.034814 8 C 0.130659 Electronic spatial extent (au): = 519.7086 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7437 Y= -0.0044 Z= 0.1460 Tot= 1.7498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3492 YY= -24.7317 ZZ= -29.0692 XY= 0.1142 XZ= -0.5449 YZ= 0.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7008 YY= 0.3183 ZZ= -4.0192 XY= 0.1142 XZ= -0.5449 YZ= 0.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3320 YYY= 1.7941 ZZZ= 0.0694 XYY= 2.5408 XXY= -3.2108 XXZ= -0.9436 XZZ= 1.0710 YZZ= 0.5844 YYZ= 0.8812 XYZ= 0.8309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.3141 YYYY= -179.4383 ZZZZ= -51.5397 XXXY= 3.8125 XXXZ= -0.7562 YYYX= 0.8462 YYYZ= 0.6400 ZZZX= -2.3962 ZZZY= 0.4249 XXYY= -93.2139 XXZZ= -74.7888 YYZZ= -38.7121 XXYZ= 0.2877 YYXZ= -0.3481 ZZXY= -1.9734 N-N= 1.848915077858D+02 E-N=-8.151233656135D+02 KE= 1.954356617852D+02 Exact polarizability: 64.167 -0.173 57.301 -1.358 0.060 44.411 Approx polarizability: 47.856 0.110 47.811 -0.921 -0.005 44.685 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8464 -0.3643 -0.0008 -0.0005 0.0004 1.3500 Low frequencies --- 74.9767 91.8928 195.6085 Diagonal vibrational polarizability: 12.6357949 5.0159066 12.2178716 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.9767 91.8928 195.6085 Red. masses -- 1.2949 1.2248 1.0539 Frc consts -- 0.0043 0.0061 0.0238 IR Inten -- 1.9000 1.6224 4.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.01 -0.01 -0.06 -0.03 0.00 0.00 2 6 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.04 3 6 0.01 0.01 0.10 0.01 0.00 0.04 0.00 0.00 0.01 4 1 0.01 0.03 0.19 -0.02 -0.04 -0.15 0.05 0.07 0.34 5 1 0.08 -0.08 0.11 0.26 0.23 0.14 -0.34 -0.39 -0.13 6 1 -0.04 0.07 0.11 -0.11 -0.10 0.32 0.17 0.17 -0.40 7 6 0.00 -0.01 -0.08 0.00 -0.01 -0.06 0.01 -0.01 -0.02 8 6 -0.01 0.01 0.06 0.00 0.03 0.10 0.03 0.02 0.01 9 1 0.00 -0.02 -0.03 0.00 0.01 0.04 0.01 -0.02 -0.24 10 1 0.00 -0.11 0.20 0.04 -0.06 0.21 -0.05 -0.14 0.20 11 1 -0.05 0.18 0.12 -0.06 0.17 0.15 0.12 0.27 0.09 12 1 0.01 0.11 -0.28 -0.02 0.09 -0.22 0.02 0.06 -0.13 13 1 0.01 -0.26 -0.18 0.04 -0.20 -0.14 -0.04 -0.14 -0.07 14 1 -0.29 0.09 0.31 0.21 -0.12 -0.36 0.07 -0.07 -0.14 15 1 0.47 -0.10 0.16 -0.40 0.09 -0.25 -0.23 0.03 -0.09 16 1 -0.04 -0.02 -0.39 0.02 0.01 0.20 -0.03 0.04 0.12 4 5 6 A A A Frequencies -- 249.4364 271.8642 391.6123 Red. masses -- 1.1853 2.2428 1.5892 Frc consts -- 0.0435 0.0977 0.1436 IR Inten -- 0.9984 0.5252 6.1164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.18 0.10 0.00 0.09 -0.01 -0.03 2 6 0.01 0.02 -0.02 0.00 0.10 0.00 -0.03 -0.01 0.17 3 6 0.00 -0.01 0.04 -0.08 -0.06 0.01 -0.02 0.07 -0.03 4 1 -0.02 0.03 0.23 -0.23 -0.05 0.00 0.12 0.02 -0.22 5 1 -0.11 -0.24 -0.02 -0.06 -0.10 0.01 -0.24 0.31 -0.07 6 1 0.06 0.07 -0.12 -0.01 -0.17 0.02 0.04 0.06 -0.11 7 6 0.01 0.01 -0.10 0.01 0.08 -0.02 -0.04 -0.06 0.05 8 6 -0.03 -0.02 0.03 -0.12 -0.17 0.01 0.00 -0.01 -0.03 9 1 0.00 0.07 0.55 0.05 -0.42 -0.18 -0.06 0.06 0.04 10 1 0.21 0.24 -0.24 -0.38 -0.34 0.16 0.04 0.08 -0.14 11 1 -0.32 -0.40 -0.08 -0.14 0.00 0.08 0.04 -0.13 -0.08 12 1 0.01 0.06 -0.18 0.11 0.08 0.00 0.06 0.18 -0.32 13 1 0.05 -0.09 -0.14 0.08 0.07 -0.02 -0.20 -0.48 -0.12 14 1 0.10 0.05 -0.03 0.28 0.18 -0.08 0.10 -0.09 -0.09 15 1 -0.08 -0.01 0.00 0.12 0.18 -0.05 0.17 0.28 -0.09 16 1 0.04 0.01 0.15 0.24 -0.02 0.07 0.13 -0.16 -0.20 7 8 9 A A A Frequencies -- 407.4492 506.5341 612.1559 Red. masses -- 2.0728 2.4870 1.4576 Frc consts -- 0.2027 0.3760 0.3218 IR Inten -- 0.3803 0.2144 8.0929 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.10 0.01 -0.06 -0.06 0.00 0.02 0.00 -0.02 2 6 -0.03 -0.09 -0.07 0.14 -0.03 0.09 0.00 0.03 -0.10 3 6 0.11 0.14 0.01 0.18 -0.08 -0.03 0.00 0.00 -0.04 4 1 0.42 0.16 0.16 0.19 -0.09 -0.10 -0.04 0.05 0.16 5 1 0.07 0.08 0.00 0.08 0.00 -0.05 0.27 -0.16 0.03 6 1 -0.04 0.46 -0.07 0.24 -0.13 -0.05 -0.12 0.08 0.07 7 6 -0.10 -0.02 -0.02 -0.02 0.17 0.01 -0.02 0.01 0.17 8 6 -0.13 0.02 0.01 -0.17 0.03 -0.02 0.00 0.00 -0.01 9 1 -0.11 -0.01 -0.04 0.03 -0.19 0.03 -0.03 0.00 -0.10 10 1 -0.13 -0.05 0.09 -0.40 0.04 -0.07 -0.18 0.10 -0.16 11 1 -0.14 0.10 0.05 -0.29 -0.08 -0.06 0.21 -0.16 -0.08 12 1 -0.19 -0.15 0.18 -0.06 0.24 -0.12 -0.02 0.27 -0.27 13 1 -0.07 0.21 0.07 -0.15 -0.06 -0.07 -0.04 -0.47 -0.05 14 1 0.27 0.10 -0.04 -0.25 -0.36 0.03 0.03 0.21 0.08 15 1 0.07 -0.13 0.00 -0.09 -0.06 -0.01 -0.13 -0.38 0.05 16 1 0.21 -0.24 0.17 -0.21 0.21 -0.15 0.02 0.10 0.24 10 11 12 A A A Frequencies -- 751.8352 798.7691 923.8923 Red. masses -- 1.5947 1.8353 1.2884 Frc consts -- 0.5311 0.6899 0.6480 IR Inten -- 2.2987 13.3393 24.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.08 0.00 0.14 -0.08 0.06 -0.06 -0.03 2 6 -0.01 0.01 0.00 0.05 0.02 -0.01 0.03 0.06 0.06 3 6 0.10 -0.04 -0.09 0.09 -0.05 0.07 -0.03 0.05 -0.06 4 1 -0.02 0.03 0.23 0.06 -0.12 -0.24 -0.22 0.10 0.12 5 1 0.50 -0.39 0.02 -0.25 0.19 -0.03 0.20 -0.13 0.01 6 1 -0.08 0.01 0.13 0.35 -0.25 -0.12 -0.09 -0.02 0.09 7 6 -0.05 -0.10 0.01 -0.06 -0.14 0.02 0.01 -0.03 0.02 8 6 -0.05 0.00 -0.01 -0.08 0.00 -0.01 -0.01 -0.01 -0.06 9 1 -0.18 0.14 -0.04 -0.24 0.20 0.01 0.00 0.04 0.20 10 1 0.08 0.02 -0.01 0.17 -0.01 0.05 0.26 -0.15 0.18 11 1 0.06 0.04 0.00 -0.04 0.12 0.03 -0.34 0.22 0.06 12 1 -0.03 -0.10 0.00 -0.03 -0.17 0.07 0.29 -0.03 0.07 13 1 -0.06 -0.07 0.03 -0.16 -0.02 0.06 -0.52 0.06 0.07 14 1 0.02 -0.09 -0.08 0.01 0.39 0.06 -0.09 -0.13 0.09 15 1 0.06 0.56 -0.05 -0.03 -0.26 0.05 -0.11 -0.25 -0.02 16 1 0.00 0.01 -0.22 0.00 0.25 0.22 -0.02 0.14 0.05 13 14 15 A A A Frequencies -- 963.9653 1002.4124 1031.6537 Red. masses -- 1.5883 1.4787 1.3736 Frc consts -- 0.8696 0.8754 0.8614 IR Inten -- 10.4576 17.7020 5.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.04 -0.09 -0.08 -0.04 0.01 -0.01 0.03 2 6 -0.07 -0.05 0.05 -0.05 0.04 0.07 0.03 0.01 -0.06 3 6 0.04 -0.08 -0.03 0.08 0.06 -0.03 0.03 0.09 0.03 4 1 0.32 -0.08 0.05 -0.34 0.09 0.00 -0.42 0.09 -0.11 5 1 0.12 0.02 0.01 0.06 -0.22 -0.04 -0.06 -0.12 -0.03 6 1 -0.09 0.11 -0.01 0.26 -0.36 0.10 0.27 -0.28 0.02 7 6 -0.04 0.07 0.00 0.05 0.02 -0.01 -0.07 -0.06 0.01 8 6 0.11 0.00 -0.02 -0.05 0.01 0.00 0.08 0.03 0.01 9 1 0.37 -0.26 0.15 -0.11 0.08 -0.03 0.32 -0.25 0.03 10 1 0.00 -0.13 0.11 0.01 0.05 -0.03 -0.23 -0.03 0.02 11 1 -0.23 -0.01 0.01 0.05 0.03 0.00 -0.10 -0.13 -0.03 12 1 -0.03 0.05 0.03 0.20 0.01 0.04 -0.47 -0.05 -0.06 13 1 -0.41 -0.02 0.00 0.20 -0.02 -0.02 -0.30 0.01 0.03 14 1 0.13 0.47 -0.03 0.13 0.34 -0.04 0.01 -0.09 -0.01 15 1 0.11 0.03 0.05 0.14 -0.04 0.04 -0.01 0.11 -0.02 16 1 0.08 -0.20 0.14 0.14 -0.52 0.14 0.01 -0.04 -0.08 16 17 18 A A A Frequencies -- 1089.6321 1126.4914 1221.7646 Red. masses -- 2.5352 1.9977 1.4866 Frc consts -- 1.7735 1.4936 1.3074 IR Inten -- 21.5820 15.2283 36.2482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.04 0.04 0.04 -0.09 -0.07 -0.01 0.01 2 6 0.08 -0.05 -0.08 0.00 -0.01 0.17 0.13 0.00 -0.03 3 6 -0.08 0.00 0.03 -0.03 0.01 -0.08 -0.05 0.00 0.01 4 1 -0.03 -0.02 -0.03 -0.02 0.07 0.21 -0.09 0.01 0.03 5 1 -0.07 0.11 0.03 0.15 -0.05 -0.01 0.04 0.11 0.03 6 1 -0.09 0.13 -0.07 -0.18 0.03 0.12 -0.08 0.14 -0.09 7 6 0.20 -0.13 0.09 0.04 -0.11 -0.11 0.06 0.02 -0.05 8 6 -0.10 0.17 -0.07 -0.01 0.10 0.08 -0.04 -0.05 0.09 9 1 0.20 -0.16 0.12 0.16 -0.17 -0.17 -0.21 0.09 -0.17 10 1 -0.37 0.01 0.07 -0.50 0.20 -0.14 -0.01 0.16 -0.16 11 1 -0.55 0.11 -0.06 0.12 -0.27 -0.07 0.34 -0.10 0.03 12 1 0.23 -0.09 0.00 -0.13 -0.25 0.08 -0.04 -0.01 -0.01 13 1 0.05 -0.22 0.05 0.09 0.12 0.00 -0.70 0.11 0.02 14 1 0.16 0.12 -0.13 -0.12 0.09 0.12 0.14 0.07 -0.16 15 1 0.13 0.19 0.05 -0.03 -0.25 -0.01 0.17 0.03 0.08 16 1 0.03 -0.21 -0.07 0.00 0.23 0.21 0.03 -0.20 0.01 19 20 21 A A A Frequencies -- 1272.8265 1310.3420 1346.1036 Red. masses -- 1.5065 1.4666 1.1309 Frc consts -- 1.4380 1.4836 1.2074 IR Inten -- 21.4817 100.3321 70.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 -0.03 -0.04 -0.01 0.02 -0.09 -0.02 2 6 -0.13 0.08 -0.07 0.03 0.15 0.03 0.02 -0.01 -0.01 3 6 0.04 -0.03 0.04 -0.03 -0.06 0.00 0.01 -0.01 0.00 4 1 0.25 -0.10 -0.18 0.20 -0.04 0.10 -0.07 0.01 0.04 5 1 0.02 -0.05 0.03 0.28 0.19 0.10 -0.10 0.07 -0.02 6 1 0.18 -0.08 -0.11 0.09 0.06 -0.25 -0.08 0.06 0.05 7 6 0.01 -0.04 -0.02 -0.03 -0.08 0.02 0.04 -0.01 0.01 8 6 0.01 0.05 0.07 0.02 0.00 -0.02 -0.01 -0.01 0.00 9 1 0.08 -0.07 -0.11 -0.01 0.03 0.03 -0.05 0.04 0.02 10 1 -0.23 0.12 -0.06 -0.02 -0.06 0.04 0.01 -0.01 0.00 11 1 0.10 -0.18 -0.03 -0.11 0.02 -0.01 0.02 0.02 0.00 12 1 0.64 0.05 -0.05 -0.26 0.22 -0.44 -0.11 0.10 -0.18 13 1 -0.33 0.16 0.06 0.18 0.42 0.18 -0.05 0.16 0.07 14 1 -0.08 -0.08 0.10 -0.03 -0.13 -0.05 -0.17 0.45 0.45 15 1 -0.20 0.03 -0.08 0.08 -0.07 0.05 -0.22 0.52 -0.28 16 1 0.00 -0.04 -0.16 0.10 -0.29 0.09 -0.06 0.13 0.12 22 23 24 A A A Frequencies -- 1356.2565 1384.4388 1425.2787 Red. masses -- 1.1385 1.4144 1.2562 Frc consts -- 1.2338 1.5972 1.5035 IR Inten -- 11.7649 51.8540 15.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 -0.01 0.02 -0.01 -0.05 0.01 2 6 -0.01 0.02 0.01 -0.04 0.15 -0.02 0.05 0.03 -0.03 3 6 -0.08 0.02 0.03 0.06 -0.07 -0.02 0.01 -0.05 -0.02 4 1 0.18 -0.04 -0.17 0.11 -0.02 0.19 -0.25 0.10 0.49 5 1 0.50 -0.06 0.18 -0.30 0.17 -0.09 0.03 0.55 0.04 6 1 0.32 -0.06 -0.43 -0.18 0.02 0.23 0.10 0.00 -0.16 7 6 0.03 0.03 -0.02 0.07 0.01 -0.01 -0.11 0.00 -0.01 8 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 0.01 9 1 -0.03 0.02 0.01 -0.10 0.11 -0.01 0.10 -0.08 -0.03 10 1 0.01 0.00 -0.01 -0.10 0.01 -0.05 0.03 -0.05 0.09 11 1 -0.01 0.04 0.01 -0.11 0.06 0.03 0.04 -0.15 -0.06 12 1 -0.20 -0.21 0.31 -0.39 -0.23 0.28 0.32 -0.12 0.23 13 1 -0.01 -0.31 -0.13 -0.13 -0.31 -0.11 0.11 -0.19 -0.09 14 1 -0.08 0.08 0.14 -0.11 -0.09 0.10 0.06 0.05 -0.01 15 1 -0.08 0.10 -0.08 -0.25 -0.10 -0.06 0.07 0.14 -0.01 16 1 0.00 0.01 0.05 0.11 -0.32 -0.16 -0.06 0.06 0.03 25 26 27 A A A Frequencies -- 1449.7544 1455.9330 1479.8504 Red. masses -- 1.2005 1.2293 1.3815 Frc consts -- 1.4867 1.5353 1.7825 IR Inten -- 4.6813 3.2531 20.6653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.01 0.02 0.02 -0.01 -0.01 0.02 2 6 0.04 0.06 -0.02 0.00 -0.07 0.01 0.13 0.04 0.04 3 6 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.02 4 1 0.04 -0.07 -0.25 -0.10 0.06 0.16 -0.05 -0.08 -0.36 5 1 -0.10 -0.21 -0.04 0.09 0.14 0.03 0.00 -0.27 -0.01 6 1 -0.15 0.15 0.09 0.11 -0.08 -0.09 -0.21 0.30 0.01 7 6 -0.06 0.00 0.00 -0.01 0.01 0.00 -0.11 -0.01 -0.02 8 6 0.07 -0.01 0.02 0.10 -0.06 0.02 0.02 0.02 0.00 9 1 -0.16 0.21 -0.13 -0.30 0.37 -0.10 0.01 0.03 0.03 10 1 -0.24 -0.01 -0.04 -0.44 0.08 -0.22 -0.05 -0.12 0.15 11 1 -0.29 -0.05 0.02 -0.43 0.17 0.13 0.04 -0.18 -0.07 12 1 0.15 -0.07 0.14 0.08 0.06 -0.06 0.15 -0.06 0.10 13 1 0.02 -0.13 -0.06 0.04 0.09 0.02 0.18 -0.03 -0.04 14 1 -0.11 -0.17 0.00 0.10 0.15 -0.02 0.10 0.31 0.06 15 1 0.36 0.26 0.04 -0.16 -0.10 -0.01 -0.32 -0.16 -0.06 16 1 0.02 0.07 0.51 -0.04 0.03 -0.27 0.01 -0.22 -0.42 28 29 30 A A A Frequencies -- 1515.9944 1522.9774 1532.6214 Red. masses -- 1.2465 1.1550 1.0428 Frc consts -- 1.6879 1.5784 1.4431 IR Inten -- 25.7596 14.2191 18.2547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.09 0.01 0.05 -0.02 -0.02 -0.01 0.01 0.00 3 6 -0.02 0.01 -0.01 -0.07 0.05 -0.02 0.01 0.00 0.00 4 1 0.33 -0.01 0.03 0.49 0.06 0.22 -0.01 -0.01 -0.01 5 1 -0.07 -0.11 -0.03 -0.08 -0.06 -0.04 -0.01 0.01 0.00 6 1 -0.02 -0.18 0.16 0.09 -0.47 0.23 0.00 0.02 -0.01 7 6 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 8 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.05 9 1 0.11 -0.15 -0.03 -0.15 0.19 -0.04 -0.03 0.20 0.66 10 1 0.06 0.18 -0.21 -0.04 -0.26 0.31 -0.47 -0.18 0.10 11 1 -0.04 0.22 0.09 0.00 -0.37 -0.14 0.44 0.17 0.00 12 1 -0.06 -0.05 0.03 0.02 0.03 -0.01 0.02 -0.03 0.02 13 1 0.02 -0.03 0.00 -0.04 0.01 0.00 -0.04 0.00 -0.01 14 1 0.40 0.27 -0.22 -0.02 0.02 0.02 0.06 -0.01 -0.06 15 1 0.18 0.03 0.06 -0.02 0.04 -0.01 0.09 0.02 0.03 16 1 -0.28 0.41 -0.21 0.02 -0.05 0.00 -0.05 0.09 0.02 31 32 33 A A A Frequencies -- 1537.6807 2928.4356 2985.9810 Red. masses -- 1.2420 1.0703 1.0551 Frc consts -- 1.7302 5.4077 5.5425 IR Inten -- 15.8632 79.0929 76.7145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.09 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.03 0.00 -0.06 4 1 0.24 0.03 0.10 0.00 -0.02 0.01 0.02 0.20 -0.06 5 1 -0.06 -0.04 -0.02 0.02 0.01 -0.06 -0.26 -0.08 0.89 6 1 0.01 -0.21 0.12 0.01 0.01 0.01 -0.14 -0.10 -0.13 7 6 -0.08 -0.02 0.00 0.01 -0.03 0.07 0.00 0.00 0.01 8 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.20 -0.21 0.15 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.27 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 0.44 0.17 0.00 -0.01 0.03 0.00 0.00 0.00 12 1 0.21 -0.01 0.04 -0.01 0.06 0.08 0.00 -0.01 -0.01 13 1 0.07 -0.02 -0.02 -0.04 0.35 -0.92 -0.01 0.02 -0.05 14 1 -0.24 -0.09 0.17 -0.01 0.01 -0.01 -0.03 0.02 -0.04 15 1 -0.13 0.06 -0.06 -0.02 0.02 0.05 -0.05 0.04 0.13 16 1 0.18 -0.32 0.11 0.01 0.00 0.00 0.03 0.01 -0.01 34 35 36 A A A Frequencies -- 3011.1693 3067.9013 3087.9116 Red. masses -- 1.0519 1.0823 1.0366 Frc consts -- 5.6194 6.0017 5.8237 IR Inten -- 42.3725 12.7378 1.1098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 5 1 -0.04 -0.02 0.14 -0.01 0.00 0.02 0.00 0.00 0.00 6 1 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.01 -0.07 -0.05 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.03 0.01 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.36 -0.32 0.08 10 1 0.00 0.00 0.00 0.01 -0.07 -0.06 -0.06 0.44 0.37 11 1 0.00 0.00 0.01 0.00 -0.01 0.02 -0.04 0.22 -0.61 12 1 0.00 -0.01 -0.01 -0.09 0.83 0.53 -0.01 0.06 0.04 13 1 -0.01 0.02 -0.06 0.00 -0.06 0.06 0.00 0.00 -0.01 14 1 0.19 -0.09 0.21 -0.01 0.00 -0.01 -0.04 0.02 -0.04 15 1 0.32 -0.25 -0.81 0.01 -0.01 -0.02 0.01 -0.01 -0.03 16 1 -0.23 -0.10 0.05 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3098.4328 3113.1232 3174.6759 Red. masses -- 1.0780 1.0722 1.1037 Frc consts -- 6.0978 6.1222 6.5541 IR Inten -- 12.7133 8.5748 1.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.01 -0.06 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.44 0.09 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.09 -0.03 0.25 0.00 0.00 0.00 6 1 0.01 0.01 0.01 0.61 0.40 0.43 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.09 9 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.14 0.13 -0.01 10 1 -0.01 0.05 0.04 0.00 0.00 0.00 0.07 -0.50 -0.41 11 1 0.00 0.01 -0.02 0.00 0.00 0.01 -0.05 0.25 -0.68 12 1 0.00 0.02 0.01 0.00 0.01 0.01 0.01 -0.04 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 14 1 0.61 -0.31 0.57 -0.01 0.01 -0.01 0.01 0.00 0.01 15 1 -0.14 0.11 0.29 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.26 -0.11 0.03 0.01 0.00 0.00 -0.04 -0.02 0.01 40 41 42 A A A Frequencies -- 3185.4206 3200.5288 3204.8363 Red. masses -- 1.1028 1.1072 1.1041 Frc consts -- 6.5929 6.6822 6.6814 IR Inten -- 0.4317 3.9552 4.2483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.06 0.85 -0.19 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 -0.08 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.34 0.22 0.25 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.64 0.55 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.06 0.35 0.31 0.00 0.00 0.00 0.00 0.02 0.02 11 1 -0.02 0.06 -0.20 0.00 0.00 0.00 0.00 -0.01 0.02 12 1 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.12 -0.22 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.13 16 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.84 -0.38 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 229.79021 509.62862 692.31185 X 0.99996 -0.00906 -0.00149 Y 0.00907 0.99996 0.00103 Z 0.00148 -0.00104 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37693 0.16995 0.12511 Rotational constants (GHZ): 7.85386 3.54129 2.60683 Zero-point vibrational energy 384960.8 (Joules/Mol) 92.00784 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.87 132.21 281.44 358.88 391.15 (Kelvin) 563.44 586.23 728.79 880.75 1081.72 1149.25 1329.27 1386.93 1442.25 1484.32 1567.74 1620.77 1757.84 1831.31 1885.29 1936.74 1951.35 1991.90 2050.66 2085.87 2094.76 2129.17 2181.18 2191.22 2205.10 2212.38 4213.36 4296.16 4332.40 4414.02 4442.81 4457.95 4479.08 4567.64 4583.10 4604.84 4611.04 Zero-point correction= 0.146624 (Hartree/Particle) Thermal correction to Energy= 0.153982 Thermal correction to Enthalpy= 0.154926 Thermal correction to Gibbs Free Energy= 0.115976 Sum of electronic and zero-point Energies= -196.146117 Sum of electronic and thermal Energies= -196.138759 Sum of electronic and thermal Enthalpies= -196.137815 Sum of electronic and thermal Free Energies= -196.176764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.625 25.424 81.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.897 Vibrational 94.848 19.463 17.379 Vibration 1 0.599 1.966 4.018 Vibration 2 0.602 1.955 3.619 Vibration 3 0.636 1.846 2.174 Vibration 4 0.662 1.764 1.735 Vibration 5 0.675 1.725 1.584 Vibration 6 0.759 1.488 0.994 Vibration 7 0.772 1.454 0.936 Vibration 8 0.862 1.236 0.642 Vibration 9 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.451544D-53 -53.345300 -122.832092 Total V=0 0.124978D+15 14.096835 32.459161 Vib (Bot) 0.188052D-65 -65.725722 -151.339067 Vib (Bot) 1 0.274884D+01 0.439149 1.011179 Vib (Bot) 2 0.223670D+01 0.349608 0.805002 Vib (Bot) 3 0.102105D+01 0.009048 0.020835 Vib (Bot) 4 0.782660D+00 -0.106427 -0.245057 Vib (Bot) 5 0.710198D+00 -0.148621 -0.342211 Vib (Bot) 6 0.457911D+00 -0.339219 -0.781080 Vib (Bot) 7 0.435046D+00 -0.361465 -0.832303 Vib (Bot) 8 0.322580D+00 -0.491363 -1.131405 Vib (Bot) 9 0.240870D+00 -0.618217 -1.423498 Vib (V=0) 0.520490D+02 1.716413 3.952186 Vib (V=0) 1 0.329394D+01 0.517716 1.192085 Vib (V=0) 2 0.279191D+01 0.445901 1.026724 Vib (V=0) 3 0.163690D+01 0.214023 0.492806 Vib (V=0) 4 0.142874D+01 0.154953 0.356792 Vib (V=0) 5 0.136855D+01 0.136261 0.313753 Vib (V=0) 6 0.117800D+01 0.071145 0.163817 Vib (V=0) 7 0.116277D+01 0.065494 0.150806 Vib (V=0) 8 0.109503D+01 0.039425 0.090779 Vib (V=0) 9 0.105499D+01 0.023250 0.053535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235577D+08 7.372132 16.974961 Rotational 0.101927D+06 5.008290 11.532014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000924 0.000003184 0.000009299 2 6 0.000003080 -0.000002207 -0.000011470 3 6 0.000001964 -0.000005771 -0.000001456 4 1 -0.000001119 0.000001132 0.000000006 5 1 -0.000000512 0.000001724 0.000001288 6 1 0.000000190 0.000001356 0.000000300 7 6 0.000000266 0.000006544 0.000007690 8 6 0.000000928 0.000001000 -0.000001954 9 1 -0.000000516 -0.000000876 0.000000107 10 1 0.000000107 -0.000000476 0.000000897 11 1 -0.000000266 -0.000000717 -0.000000115 12 1 -0.000001125 -0.000000098 -0.000000253 13 1 -0.000002251 -0.000003607 -0.000000882 14 1 -0.000001789 -0.000000624 0.000000102 15 1 -0.000000157 -0.000000377 -0.000002878 16 1 0.000002123 -0.000000187 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011470 RMS 0.000003027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005657 RMS 0.000001594 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00043 0.00128 0.00258 0.00410 0.01948 Eigenvalues --- 0.02344 0.03583 0.04266 0.04466 0.04586 Eigenvalues --- 0.04694 0.05211 0.05427 0.07709 0.10279 Eigenvalues --- 0.10732 0.12169 0.12584 0.12752 0.12808 Eigenvalues --- 0.14222 0.14984 0.15649 0.16669 0.20302 Eigenvalues --- 0.20830 0.23207 0.30733 0.30933 0.31959 Eigenvalues --- 0.32597 0.33395 0.33948 0.34433 0.34897 Eigenvalues --- 0.35071 0.35269 0.35591 0.35672 0.35982 Eigenvalues --- 0.36330 0.39469 Angle between quadratic step and forces= 75.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008416 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75614 -0.00001 0.00000 -0.00002 -0.00002 2.75612 R2 2.06982 0.00000 0.00000 0.00002 0.00002 2.06984 R3 2.08632 0.00000 0.00000 -0.00001 -0.00001 2.08631 R4 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R5 2.75660 0.00000 0.00000 0.00000 0.00000 2.75660 R6 2.75396 0.00001 0.00000 0.00002 0.00002 2.75399 R7 2.05652 0.00000 0.00000 0.00000 0.00000 2.05653 R8 2.09233 0.00000 0.00000 -0.00001 -0.00001 2.09232 R9 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R10 2.87330 0.00000 0.00000 0.00001 0.00001 2.87331 R11 2.07557 0.00000 0.00000 0.00000 0.00000 2.07557 R12 2.10496 0.00000 0.00000 -0.00002 -0.00002 2.10494 R13 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R14 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R15 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 A1 1.92685 0.00000 0.00000 -0.00006 -0.00006 1.92679 A2 1.85054 0.00000 0.00000 0.00009 0.00009 1.85063 A3 1.98852 0.00000 0.00000 0.00001 0.00001 1.98852 A4 1.81960 0.00000 0.00000 -0.00004 -0.00004 1.81956 A5 1.95748 0.00000 0.00000 -0.00002 -0.00002 1.95746 A6 1.90988 0.00000 0.00000 0.00002 0.00002 1.90990 A7 2.08829 0.00000 0.00000 0.00002 0.00002 2.08831 A8 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A9 2.08388 0.00000 0.00000 -0.00001 -0.00001 2.08386 A10 1.99332 0.00000 0.00000 -0.00003 -0.00003 1.99330 A11 1.80753 0.00000 0.00000 0.00002 0.00002 1.80754 A12 1.95310 0.00000 0.00000 0.00000 0.00000 1.95311 A13 1.89235 0.00000 0.00000 -0.00001 -0.00001 1.89235 A14 1.96836 0.00000 0.00000 -0.00001 -0.00001 1.96835 A15 1.83332 0.00000 0.00000 0.00002 0.00002 1.83334 A16 2.08207 0.00000 0.00000 -0.00003 -0.00003 2.08204 A17 1.89255 0.00000 0.00000 0.00000 0.00000 1.89255 A18 1.74593 0.00000 0.00000 0.00005 0.00005 1.74598 A19 1.98719 0.00000 0.00000 -0.00002 -0.00002 1.98717 A20 1.94136 0.00000 0.00000 0.00000 0.00000 1.94136 A21 1.77590 0.00000 0.00000 0.00002 0.00002 1.77592 A22 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 A23 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A24 1.93736 0.00000 0.00000 0.00000 0.00000 1.93736 A25 1.88027 0.00000 0.00000 0.00000 0.00000 1.88027 A26 1.88090 0.00000 0.00000 -0.00001 -0.00001 1.88089 A27 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 D1 2.31764 0.00000 0.00000 -0.00022 -0.00022 2.31742 D2 -0.84425 0.00000 0.00000 -0.00017 -0.00017 -0.84442 D3 -2.00475 0.00000 0.00000 -0.00024 -0.00024 -2.00499 D4 1.11655 0.00000 0.00000 -0.00020 -0.00020 1.11635 D5 0.09674 0.00000 0.00000 -0.00015 -0.00015 0.09659 D6 -3.06515 0.00000 0.00000 -0.00011 -0.00011 -3.06525 D7 2.90690 0.00000 0.00000 -0.00002 -0.00002 2.90688 D8 -1.32193 0.00000 0.00000 -0.00003 -0.00003 -1.32196 D9 0.64380 0.00000 0.00000 0.00001 0.00001 0.64380 D10 -0.21471 0.00000 0.00000 -0.00006 -0.00006 -0.21477 D11 1.83964 0.00000 0.00000 -0.00007 -0.00007 1.83957 D12 -2.47782 0.00000 0.00000 -0.00004 -0.00004 -2.47785 D13 0.24199 0.00000 0.00000 0.00003 0.00003 0.24202 D14 2.55493 0.00000 0.00000 -0.00003 -0.00003 2.55490 D15 -1.87679 0.00000 0.00000 0.00001 0.00001 -1.87678 D16 -2.91985 0.00000 0.00000 0.00007 0.00007 -2.91978 D17 -0.60691 0.00000 0.00000 0.00001 0.00001 -0.60690 D18 1.24456 0.00000 0.00000 0.00005 0.00005 1.24461 D19 -3.08386 0.00000 0.00000 -0.00011 -0.00011 -3.08397 D20 -1.00107 0.00000 0.00000 -0.00010 -0.00010 -1.00117 D21 1.12616 0.00000 0.00000 -0.00010 -0.00010 1.12606 D22 0.92804 0.00000 0.00000 -0.00005 -0.00005 0.92799 D23 3.01083 0.00000 0.00000 -0.00005 -0.00005 3.01078 D24 -1.14513 0.00000 0.00000 -0.00004 -0.00004 -1.14517 D25 -1.06602 0.00000 0.00000 -0.00006 -0.00006 -1.06608 D26 1.01677 0.00000 0.00000 -0.00006 -0.00006 1.01671 D27 -3.13918 0.00000 0.00000 -0.00005 -0.00005 -3.13924 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-9.025905D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,15) 1.104 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1072 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5205 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0983 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1139 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0892 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0903 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,14) 110.4003 -DE/DX = 0.0 ! ! A2 A(2,1,15) 106.0281 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.9336 -DE/DX = 0.0 ! ! A4 A(14,1,15) 104.2555 -DE/DX = 0.0 ! ! A5 A(14,1,16) 112.1552 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4278 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.65 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9424 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3975 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.2091 -DE/DX = 0.0 ! ! A11 A(2,3,5) 103.5636 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.9047 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.4239 -DE/DX = 0.0 ! ! A14 A(4,3,6) 112.7785 -DE/DX = 0.0 ! ! A15 A(5,3,6) 105.0415 -DE/DX = 0.0 ! ! A16 A(2,7,8) 119.2936 -DE/DX = 0.0 ! ! A17 A(2,7,12) 108.4352 -DE/DX = 0.0 ! ! A18 A(2,7,13) 100.0344 -DE/DX = 0.0 ! ! A19 A(8,7,12) 113.8575 -DE/DX = 0.0 ! ! A20 A(8,7,13) 111.2319 -DE/DX = 0.0 ! ! A21 A(12,7,13) 101.7516 -DE/DX = 0.0 ! ! A22 A(7,8,9) 109.3752 -DE/DX = 0.0 ! ! A23 A(7,8,10) 111.9618 -DE/DX = 0.0 ! ! A24 A(7,8,11) 111.0024 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.7316 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.7676 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.8598 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 132.7908 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -48.372 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -114.8638 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 63.9734 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 5.5427 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -175.62 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 166.5534 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -75.7409 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 36.8869 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -12.302 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 105.4038 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -141.9685 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 13.865 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 146.3866 -DE/DX = 0.0 ! ! D15 D(1,2,7,13) -107.532 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -167.2948 -DE/DX = 0.0 ! ! D17 D(3,2,7,12) -34.7733 -DE/DX = 0.0 ! ! D18 D(3,2,7,13) 71.3082 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) -176.6921 -DE/DX = 0.0 ! ! D20 D(2,7,8,10) -57.3571 -DE/DX = 0.0 ! ! D21 D(2,7,8,11) 64.5242 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 53.1728 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 172.5078 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -65.6109 -DE/DX = 0.0 ! ! D25 D(13,7,8,9) -61.0782 -DE/DX = 0.0 ! ! D26 D(13,7,8,10) 58.2567 -DE/DX = 0.0 ! ! D27 D(13,7,8,11) -179.862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RMP2-FC\6-311+G(2d,p)\C5H11(1+)\ZDANOVSKAIA \25-Aug-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(F C)/6-311+G(2d,p) Freq\\1. C5H11(+1) tertiary cation\\1,1\C,0.013873864 7,0.1316861662,0.0227333245\C,0.034495421,0.0186647932,1.4766894355\C, 1.307666606,-0.1438267306,2.1698840482\H,1.2529704284,0.0108921153,3.2 457055301\H,1.5726124376,-1.2022562161,1.9815949935\H,2.1052125417,0.4 362725962,1.698990318\C,-1.19772774,0.090848515,2.2514393713\C,-2.5341 237066,-0.0328345795,1.5368564793\H,-3.3418059376,0.1016304501,2.25519 36799\H,-2.6521631538,0.7223030477,0.7592495598\H,-2.648060215,-1.0212 784039,1.0888597831\H,-1.0981609256,-0.5680576034,3.1245308506\H,-1.07 84501795,1.097846437,2.7124045897\H,-0.7506433811,-0.5285242047,-0.400 7310712\H,-0.3526970801,1.1492617711,-0.1987513041\H,0.9847655567,-0.0 126281512,-0.4446660112\\Version=EM64L-G09RevD.01\State=1-A\HF=-195.53 68443\MP2=-196.2927406\RMSD=1.370e-09\RMSF=3.027e-06\ZeroPoint=0.14662 38\Thermal=0.1539819\Dipole=0.6595765,0.0489394,0.0106315\DipoleDeriv= -0.095087,0.0261688,-0.2875456,-0.0110578,-0.131332,0.2425467,-0.10467 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Job cpu time: 0 days 2 hours 13 minutes 33.5 seconds. File lengths (MBytes): RWF= 6375 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 25 14:04:43 2016.