Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/592177/Gau-6704.inp" -scrdir="/scratch/webmo-5066/592177/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6705. 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. C5H10 2-methyl-2-butene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50318 B2 1.50347 B3 1.09169 B4 1.09596 B5 1.09413 B6 1.34235 B7 1.50852 B8 1.1263 B9 1.13303 B10 1.126 B11 1.08883 B12 1.09017 B13 1.09466 B14 1.09555 A1 115.4104 A2 111.59 A3 110.62059 A4 110.88369 A5 123.07162 A6 125.57186 A7 109.95286 A8 110.98133 A9 111.17391 A10 116.96485 A11 112.63166 A12 110.21747 A13 110.58661 D1 179.75941 D2 -59.39012 D3 58.97593 D4 179.46535 D5 0.42024 D6 163.76171 D7 -76.80235 D8 43.69366 D9 -17.56254 D10 -179.89746 D11 -59.10838 D12 58.74304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 estimate D2E/DX2 ! ! R2 R(1,13) 1.0902 estimate D2E/DX2 ! ! R3 R(1,14) 1.0947 estimate D2E/DX2 ! ! R4 R(1,15) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.5035 estimate D2E/DX2 ! ! R6 R(2,7) 1.3423 estimate D2E/DX2 ! ! R7 R(3,4) 1.0917 estimate D2E/DX2 ! ! R8 R(3,5) 1.096 estimate D2E/DX2 ! ! R9 R(3,6) 1.0941 estimate D2E/DX2 ! ! R10 R(7,8) 1.5085 estimate D2E/DX2 ! ! R11 R(7,12) 1.0888 estimate D2E/DX2 ! ! R12 R(8,9) 1.1263 estimate D2E/DX2 ! ! R13 R(8,10) 1.133 estimate D2E/DX2 ! ! R14 R(8,11) 1.126 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.6317 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.2175 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.5866 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.0816 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.3218 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.7913 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.4104 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.0716 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.5158 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.59 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.6206 estimate D2E/DX2 ! ! A12 A(2,3,6) 110.8837 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.4626 estimate D2E/DX2 ! ! A14 A(4,3,6) 108.2677 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.8526 estimate D2E/DX2 ! ! A16 A(2,7,8) 125.5719 estimate D2E/DX2 ! ! A17 A(2,7,12) 117.4508 estimate D2E/DX2 ! ! A18 A(8,7,12) 116.9649 estimate D2E/DX2 ! ! A19 A(7,8,9) 109.9529 estimate D2E/DX2 ! ! A20 A(7,8,10) 110.9813 estimate D2E/DX2 ! ! A21 A(7,8,11) 111.1739 estimate D2E/DX2 ! ! A22 A(9,8,10) 108.007 estimate D2E/DX2 ! ! A23 A(9,8,11) 108.4152 estimate D2E/DX2 ! ! A24 A(10,8,11) 108.2105 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -179.8975 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -0.4321 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -59.1084 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 120.357 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 58.743 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -121.7916 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.7594 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -59.3901 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 58.9759 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.285 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 121.1354 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.4985 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.4202 estimate D2E/DX2 ! ! D14 D(1,2,7,12) -178.2497 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 179.8538 estimate D2E/DX2 ! ! D16 D(3,2,7,12) 1.1838 estimate D2E/DX2 ! ! D17 D(2,7,8,9) 163.7617 estimate D2E/DX2 ! ! D18 D(2,7,8,10) -76.8023 estimate D2E/DX2 ! ! D19 D(2,7,8,11) 43.6937 estimate D2E/DX2 ! ! D20 D(12,7,8,9) -17.5625 estimate D2E/DX2 ! ! D21 D(12,7,8,10) 101.8734 estimate D2E/DX2 ! ! D22 D(12,7,8,11) -137.6306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 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 1.503180 3 6 0 1.358020 0.000000 2.148317 4 1 0 1.285285 0.004263 3.237575 5 1 0 1.930773 -0.882814 1.842167 6 1 0 1.936394 0.876022 1.839780 7 6 0 -1.124825 0.010496 2.235682 8 6 0 -2.529761 0.014607 1.686353 9 1 0 -3.259412 -0.272591 2.494861 10 1 0 -2.814167 1.043797 1.307343 11 1 0 -2.635975 -0.715409 0.835667 12 1 0 -1.018155 0.039015 3.318899 13 1 0 -1.006219 0.001801 -0.419501 14 1 0 0.527388 0.881495 -0.378297 15 1 0 0.532153 -0.876721 -0.385219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503180 0.000000 3 C 2.541552 1.503470 0.000000 4 H 3.483371 2.158728 1.091692 0.000000 5 H 2.810840 2.149920 1.095963 1.775028 0.000000 6 H 2.811019 2.151822 1.094133 1.771366 1.758847 7 C 2.502722 1.342349 2.484404 2.610069 3.207731 8 C 3.040344 2.536426 3.915159 4.118371 4.552582 9 H 4.113685 3.417822 4.638435 4.613301 5.266536 10 H 3.273865 3.007889 4.382225 4.648864 5.149011 11 H 2.856311 2.811716 4.264605 4.654393 4.679343 12 H 3.471779 2.082066 2.649149 2.305138 3.424424 13 H 1.090165 2.170065 3.490462 4.315693 3.810985 14 H 1.094660 2.143625 2.801921 3.797167 3.164290 15 H 1.095545 2.148924 2.805263 3.803680 2.630099 6 7 8 9 10 6 H 0.000000 7 C 3.205766 0.000000 8 C 4.551057 1.508517 0.000000 9 H 5.361422 2.168818 1.126303 0.000000 10 H 4.783249 2.187098 1.133035 1.827928 0.000000 11 H 4.944437 2.184160 1.125998 1.826934 1.830037 12 H 3.408480 1.088829 2.225029 2.408187 2.877777 13 H 3.811507 2.657846 2.599225 3.694006 2.708583 14 H 2.627774 3.212684 3.789517 4.891504 3.746160 15 H 3.161427 3.225191 3.802787 4.799562 4.213194 11 12 13 14 15 11 H 0.000000 12 H 3.058257 0.000000 13 H 2.178518 3.738604 0.000000 14 H 3.745754 4.094843 1.768477 0.000000 15 H 3.399061 4.118557 1.771881 1.758235 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.525687 1.455534 0.001563 2 6 0 0.455913 -0.046014 -0.004195 3 6 0 1.782508 -0.753512 -0.000325 4 1 0 1.659271 -1.838226 -0.000575 5 1 0 2.373122 -0.471103 -0.879275 6 1 0 2.370331 -0.475330 0.879564 7 6 0 -0.701739 -0.725528 -0.001758 8 6 0 -2.079665 -0.111571 -0.002104 9 1 0 -2.844659 -0.884284 -0.295801 10 1 0 -2.351152 0.276519 1.027191 11 1 0 -2.142741 0.745760 -0.729343 12 1 0 -0.645604 -1.812625 0.023108 13 1 0 -0.459972 1.921298 0.000272 14 1 0 1.065792 1.805749 0.886954 15 1 0 1.079387 1.818789 -0.871181 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0936262 3.5594897 2.5941862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4624125412 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.82D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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) = -195.197592470 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0017 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.79318816D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247392630 words. Actual scratch disk usage= 225047414 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 = 0.3239817416D-01 E2= -0.9023795656D-01 alpha-beta T2 = 0.2029086330D+00 E2= -0.6007156914D+00 beta-beta T2 = 0.3239817416D-01 E2= -0.9023795656D-01 ANorm= 0.1125924057D+01 E2 = -0.7811916045D+00 EUMP2 = -0.19597878407489D+03 IDoAtm=111111111111111 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=3.11D-03 Max=3.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.15D-04 Max=9.71D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=3.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.15D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.45D-05 Max=5.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.40D-06 Max=5.60D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.53D-06 Max=4.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.28D-07 Max=7.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-07 Max=2.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.35D-08 Max=3.43D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.09D-09 Max=9.19D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-09 Max=1.40D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.38D-10 Max=2.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.75D-11 Max=6.10D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22845 -11.22760 -11.21623 -11.21548 -11.21502 Alpha occ. eigenvalues -- -1.09445 -0.98424 -0.93844 -0.86298 -0.69873 Alpha occ. eigenvalues -- -0.62792 -0.59175 -0.59102 -0.54792 -0.53360 Alpha occ. eigenvalues -- -0.52817 -0.51600 -0.49773 -0.46603 -0.32809 Alpha virt. eigenvalues -- 0.06979 0.08221 0.08621 0.09576 0.10213 Alpha virt. eigenvalues -- 0.10812 0.12413 0.13208 0.13221 0.14082 Alpha virt. eigenvalues -- 0.15328 0.15862 0.17504 0.19095 0.19759 Alpha virt. eigenvalues -- 0.20764 0.22437 0.23006 0.26395 0.27475 Alpha virt. eigenvalues -- 0.27644 0.29456 0.30259 0.31497 0.31740 Alpha virt. eigenvalues -- 0.33115 0.33690 0.34244 0.36611 0.38026 Alpha virt. eigenvalues -- 0.39410 0.40760 0.44719 0.47930 0.52077 Alpha virt. eigenvalues -- 0.54337 0.55308 0.57846 0.58803 0.60027 Alpha virt. eigenvalues -- 0.64746 0.65967 0.67803 0.70784 0.73479 Alpha virt. eigenvalues -- 0.74364 0.76701 0.77920 0.79014 0.79982 Alpha virt. eigenvalues -- 0.81184 0.81584 0.82204 0.82826 0.83686 Alpha virt. eigenvalues -- 0.87506 0.88012 0.89543 0.91190 0.92663 Alpha virt. eigenvalues -- 0.93836 0.95341 0.96146 1.00727 1.02233 Alpha virt. eigenvalues -- 1.08658 1.10300 1.11940 1.16654 1.18357 Alpha virt. eigenvalues -- 1.21922 1.24367 1.27256 1.28170 1.32449 Alpha virt. eigenvalues -- 1.36376 1.37596 1.39746 1.42309 1.43679 Alpha virt. eigenvalues -- 1.51806 1.52763 1.54618 1.57482 1.61457 Alpha virt. eigenvalues -- 1.62211 1.71015 1.72568 1.73859 1.74677 Alpha virt. eigenvalues -- 1.78489 1.90057 1.96563 1.98191 2.01700 Alpha virt. eigenvalues -- 2.06379 2.07862 2.10173 2.13735 2.17653 Alpha virt. eigenvalues -- 2.19376 2.23167 2.28274 2.46533 2.48293 Alpha virt. eigenvalues -- 2.50326 2.52213 2.54122 2.55476 2.56286 Alpha virt. eigenvalues -- 2.62591 2.64792 2.65070 2.66089 2.66875 Alpha virt. eigenvalues -- 2.69312 2.72217 2.72713 2.79119 2.87390 Alpha virt. eigenvalues -- 2.95646 2.97637 3.00042 3.02809 3.04593 Alpha virt. eigenvalues -- 3.05611 3.09826 3.15851 3.20178 3.24006 Alpha virt. eigenvalues -- 3.28518 3.37498 3.45915 3.47389 3.51095 Alpha virt. eigenvalues -- 3.52730 3.54880 3.61645 3.65269 3.67283 Alpha virt. eigenvalues -- 3.69583 3.72863 3.74735 3.80256 3.83077 Alpha virt. eigenvalues -- 3.84217 3.85466 3.88082 3.90303 3.91591 Alpha virt. eigenvalues -- 3.96129 3.96479 4.02889 4.05079 4.06726 Alpha virt. eigenvalues -- 4.17561 4.20411 4.24509 4.30478 4.41831 Alpha virt. eigenvalues -- 4.50977 4.53138 4.58758 4.59739 4.65713 Alpha virt. eigenvalues -- 4.69248 4.73326 4.90033 5.02610 5.36064 Alpha virt. eigenvalues -- 24.85983 25.08629 25.13300 25.28681 25.41994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.915624 0.289445 -0.396112 -0.003529 -0.002559 -0.000979 2 C 0.289445 5.062348 -0.147329 -0.097308 -0.012653 -0.018459 3 C -0.396112 -0.147329 5.709306 0.430628 0.415989 0.404923 4 H -0.003529 -0.097308 0.430628 0.554347 -0.025228 -0.025574 5 H -0.002559 -0.012653 0.415989 -0.025228 0.574644 -0.042824 6 H -0.000979 -0.018459 0.404923 -0.025574 -0.042824 0.576583 7 C -0.213458 0.278016 0.234598 0.045903 -0.029022 -0.014238 8 C -0.049370 0.156082 -0.131946 0.005529 0.001427 0.001415 9 H -0.001898 0.038369 0.005602 -0.000044 0.000025 -0.000014 10 H -0.013612 -0.041961 0.002925 -0.000005 -0.000061 0.000166 11 H 0.000021 -0.009747 -0.001317 0.000015 0.000111 -0.000066 12 H -0.003626 -0.046800 0.003526 0.003450 0.000309 0.000298 13 H 0.433746 -0.060549 0.000908 -0.000196 -0.000051 -0.000125 14 H 0.411328 -0.043053 -0.004520 -0.000068 -0.001085 0.003660 15 H 0.401949 -0.026709 0.001474 -0.000069 0.003742 -0.001188 7 8 9 10 11 12 1 C -0.213458 -0.049370 -0.001898 -0.013612 0.000021 -0.003626 2 C 0.278016 0.156082 0.038369 -0.041961 -0.009747 -0.046800 3 C 0.234598 -0.131946 0.005602 0.002925 -0.001317 0.003526 4 H 0.045903 0.005529 -0.000044 -0.000005 0.000015 0.003450 5 H -0.029022 0.001427 0.000025 -0.000061 0.000111 0.000309 6 H -0.014238 0.001415 -0.000014 0.000166 -0.000066 0.000298 7 C 5.506692 -0.131797 -0.069850 -0.027492 -0.048055 0.419175 8 C -0.131797 5.485153 0.408098 0.450897 0.426373 -0.029956 9 H -0.069850 0.408098 0.554631 -0.026951 -0.024714 -0.007020 10 H -0.027492 0.450897 -0.026951 0.551488 -0.034791 0.002704 11 H -0.048055 0.426373 -0.024714 -0.034791 0.562536 0.004263 12 H 0.419175 -0.029956 -0.007020 0.002704 0.004263 0.576107 13 H 0.013212 -0.005871 0.000466 -0.000998 -0.001764 -0.000073 14 H 0.011060 -0.000871 -0.000068 0.000922 -0.000179 -0.000140 15 H -0.008413 0.004072 0.000048 -0.000356 0.000696 -0.000171 13 14 15 1 C 0.433746 0.411328 0.401949 2 C -0.060549 -0.043053 -0.026709 3 C 0.000908 -0.004520 0.001474 4 H -0.000196 -0.000068 -0.000069 5 H -0.000051 -0.001085 0.003742 6 H -0.000125 0.003660 -0.001188 7 C 0.013212 0.011060 -0.008413 8 C -0.005871 -0.000871 0.004072 9 H 0.000466 -0.000068 0.000048 10 H -0.000998 0.000922 -0.000356 11 H -0.001764 -0.000179 0.000696 12 H -0.000073 -0.000140 -0.000171 13 H 0.556375 -0.026376 -0.025632 14 H -0.026376 0.564745 -0.038711 15 H -0.025632 -0.038711 0.569480 Mulliken charges: 1 1 C -0.766972 2 C 0.680308 3 C -0.528654 4 H 0.112148 5 H 0.117235 6 H 0.116420 7 C 0.033669 8 C -0.589237 9 H 0.123318 10 H 0.137124 11 H 0.126618 12 H 0.077953 13 H 0.116927 14 H 0.123356 15 H 0.119787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.406902 2 C 0.680308 3 C -0.182851 7 C 0.111621 8 C -0.202176 Electronic spatial extent (au): = 535.5977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1806 Y= 0.2365 Z= 0.0393 Tot= 0.3002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1008 YY= -32.9434 ZZ= -35.0435 XY= 0.3553 XZ= 0.0107 YZ= -0.0557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5951 YY= 0.7525 ZZ= -1.3476 XY= 0.3553 XZ= 0.0107 YZ= -0.0557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0608 YYY= -2.8420 ZZZ= 0.6047 XYY= -0.9836 XXY= -0.2219 XXZ= -0.1303 XZZ= 1.5442 YZZ= 2.4084 YYZ= -0.3135 XYZ= -0.1301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.6485 YYYY= -222.4650 ZZZZ= -60.9898 XXXY= 5.6605 XXXZ= 0.8561 YYYX= -0.4391 YYYZ= -0.3739 ZZZX= -1.1790 ZZZY= -0.0298 XXYY= -114.3580 XXZZ= -84.9897 YYZZ= -48.6714 XXYZ= 0.8163 YYXZ= 1.0572 ZZXY= 0.3580 N-N= 1.744624125412D+02 E-N=-8.023627805222D+02 KE= 1.948624559103D+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 0.000203355 -0.000960024 -0.000178426 2 6 0.000075713 0.000175170 -0.000245150 3 6 -0.000057629 -0.000749601 0.000030687 4 1 0.000004022 -0.000241911 -0.000044837 5 1 -0.000231575 0.000488186 0.000373174 6 1 0.000201885 0.000433639 -0.000358924 7 6 -0.000663843 0.000696412 -0.000316219 8 6 -0.015096872 0.001589511 -0.004901414 9 1 0.012275709 0.005534903 -0.017011494 10 1 0.003569068 -0.021394736 0.007327389 11 1 -0.000650873 0.014073704 0.015743589 12 1 -0.000272150 -0.000288194 -0.000317751 13 1 0.000566648 0.000190428 -0.000143918 14 1 0.000078805 0.000209718 -0.000033128 15 1 -0.000002265 0.000242796 0.000076423 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394736 RMS 0.006146339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022780828 RMS 0.004968659 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00653 0.00720 0.00724 0.01309 0.01538 Eigenvalues --- 0.02851 0.07001 0.07109 0.07158 0.07295 Eigenvalues --- 0.07302 0.07355 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22001 0.24999 0.24999 Eigenvalues --- 0.30278 0.30933 0.30963 0.31500 0.32016 Eigenvalues --- 0.32046 0.34133 0.34180 0.34280 0.34339 Eigenvalues --- 0.34618 0.34794 0.34948 0.56682 RFO step: Lambda=-4.88920149D-03 EMin= 6.53282031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02260312 RMS(Int)= 0.00029661 Iteration 2 RMS(Cart)= 0.00040004 RMS(Int)= 0.00003662 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84060 0.00028 0.00000 0.00086 0.00086 2.84146 R2 2.06011 -0.00047 0.00000 -0.00132 -0.00132 2.05879 R3 2.06861 0.00022 0.00000 0.00063 0.00063 2.06924 R4 2.07028 -0.00022 0.00000 -0.00064 -0.00064 2.06964 R5 2.84115 -0.00008 0.00000 -0.00023 -0.00023 2.84091 R6 2.53667 0.00099 0.00000 0.00173 0.00173 2.53841 R7 2.06300 -0.00005 0.00000 -0.00013 -0.00013 2.06287 R8 2.07107 -0.00062 0.00000 -0.00179 -0.00179 2.06928 R9 2.06761 0.00056 0.00000 0.00159 0.00159 2.06920 R10 2.85068 -0.00051 0.00000 -0.00160 -0.00160 2.84908 R11 2.05759 -0.00035 0.00000 -0.00099 -0.00099 2.05660 R12 2.12840 -0.02158 0.00000 -0.06866 -0.06866 2.05974 R13 2.14113 -0.02278 0.00000 -0.07404 -0.07404 2.06708 R14 2.12783 -0.02096 0.00000 -0.06663 -0.06663 2.06120 A1 1.96579 0.00056 0.00000 0.00381 0.00381 1.96961 A2 1.92366 -0.00023 0.00000 -0.00199 -0.00199 1.92166 A3 1.93010 -0.00004 0.00000 -0.00006 -0.00006 1.93004 A4 1.88638 -0.00023 0.00000 -0.00175 -0.00175 1.88463 A5 1.89057 -0.00007 0.00000 0.00067 0.00067 1.89124 A6 1.86386 -0.00002 0.00000 -0.00092 -0.00092 1.86294 A7 2.01429 -0.00104 0.00000 -0.00409 -0.00409 2.01020 A8 2.14800 0.00219 0.00000 0.00859 0.00858 2.15659 A9 2.12085 -0.00114 0.00000 -0.00447 -0.00447 2.11638 A10 1.94761 0.00000 0.00000 0.00002 0.00002 1.94764 A11 1.93069 0.00026 0.00000 0.00132 0.00132 1.93201 A12 1.93529 -0.00026 0.00000 -0.00134 -0.00134 1.93395 A13 1.89303 -0.00022 0.00000 -0.00175 -0.00175 1.89128 A14 1.88963 0.00022 0.00000 0.00175 0.00175 1.89137 A15 1.86493 0.00000 0.00000 -0.00001 -0.00001 1.86492 A16 2.19164 0.00241 0.00000 0.01076 0.01074 2.20239 A17 2.04990 -0.00096 0.00000 -0.00378 -0.00379 2.04611 A18 2.04142 -0.00145 0.00000 -0.00680 -0.00681 2.03461 A19 1.91904 0.00212 0.00000 0.01185 0.01177 1.93081 A20 1.93699 0.00228 0.00000 0.01427 0.01415 1.95114 A21 1.94035 0.00294 0.00000 0.01836 0.01823 1.95858 A22 1.88508 -0.00245 0.00000 -0.01592 -0.01598 1.86910 A23 1.89220 -0.00277 0.00000 -0.01764 -0.01773 1.87448 A24 1.88863 -0.00244 0.00000 -0.01298 -0.01314 1.87549 D1 -3.13980 0.00010 0.00000 0.00074 0.00074 -3.13906 D2 -0.00754 0.00014 0.00000 0.00354 0.00354 -0.00400 D3 -1.03164 0.00002 0.00000 -0.00032 -0.00033 -1.03196 D4 2.10063 0.00007 0.00000 0.00247 0.00248 2.10310 D5 1.02526 -0.00016 0.00000 -0.00272 -0.00273 1.02253 D6 -2.12566 -0.00012 0.00000 0.00007 0.00007 -2.12559 D7 3.13739 0.00009 0.00000 0.00186 0.00185 3.13924 D8 -1.03655 -0.00001 0.00000 0.00056 0.00055 -1.03600 D9 1.02932 -0.00001 0.00000 0.00054 0.00053 1.02986 D10 0.00497 0.00003 0.00000 -0.00096 -0.00096 0.00402 D11 2.11421 -0.00007 0.00000 -0.00226 -0.00226 2.11196 D12 -2.10310 -0.00007 0.00000 -0.00228 -0.00227 -2.10537 D13 0.00733 -0.00008 0.00000 -0.00133 -0.00133 0.00600 D14 -3.11104 -0.00027 0.00000 -0.01082 -0.01083 -3.12187 D15 3.13904 -0.00003 0.00000 0.00163 0.00164 3.14068 D16 0.02066 -0.00023 0.00000 -0.00785 -0.00785 0.01281 D17 2.85818 -0.00017 0.00000 -0.01204 -0.01203 2.84615 D18 -1.34045 -0.00041 0.00000 -0.01516 -0.01519 -1.35564 D19 0.76260 0.00002 0.00000 -0.00960 -0.00957 0.75303 D20 -0.30652 0.00003 0.00000 -0.00256 -0.00255 -0.30908 D21 1.77803 -0.00021 0.00000 -0.00568 -0.00572 1.77231 D22 -2.40211 0.00022 0.00000 -0.00012 -0.00009 -2.40220 Item Value Threshold Converged? Maximum Force 0.022781 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.067816 0.001800 NO RMS Displacement 0.022473 0.001200 NO Predicted change in Energy=-2.486502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011607 -0.002823 -0.007478 2 6 0 -0.001296 0.001940 1.496093 3 6 0 1.353701 0.001264 2.147274 4 1 0 1.276108 0.007237 3.236119 5 1 0 1.926867 -0.882168 1.847123 6 1 0 1.934348 0.876551 1.837928 7 6 0 -1.126896 0.013825 2.229066 8 6 0 -2.536855 0.016912 1.695143 9 1 0 -3.243085 -0.270062 2.474191 10 1 0 -2.834607 1.007910 1.340488 11 1 0 -2.665326 -0.679704 0.865728 12 1 0 -1.016141 0.035312 3.311508 13 1 0 -0.988682 0.000372 -0.439152 14 1 0 0.544241 0.877510 -0.382074 15 1 0 0.547518 -0.880115 -0.385150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503634 0.000000 3 C 2.538540 1.503347 0.000000 4 H 3.481376 2.158583 1.091623 0.000000 5 H 2.807313 2.150042 1.095017 1.773088 0.000000 6 H 2.806377 2.151398 1.094976 1.773111 1.758759 7 C 2.509700 1.343266 2.481977 2.605500 3.205332 8 C 3.064958 2.543404 3.916770 4.112589 4.555903 9 H 4.101599 3.397036 4.616377 4.591354 5.243691 10 H 3.307496 3.010621 4.382483 4.636026 5.147884 11 H 2.895968 2.821180 4.273015 4.650327 4.700252 12 H 3.474678 2.080085 2.640596 2.293660 3.412842 13 H 1.089465 2.172581 3.489464 4.317052 3.808721 14 H 1.094992 2.142836 2.796540 3.792668 3.158709 15 H 1.095206 2.149021 2.799987 3.798924 2.624052 6 7 8 9 10 6 H 0.000000 7 C 3.204450 0.000000 8 C 4.555329 1.507669 0.000000 9 H 5.340914 2.149171 1.089968 0.000000 10 H 4.796627 2.166576 1.093853 1.756516 0.000000 11 H 4.952182 2.169433 1.090738 1.757488 1.761277 12 H 3.403601 1.088306 2.219357 2.398674 2.852663 13 H 3.807478 2.671829 2.636727 3.693648 2.754939 14 H 2.619315 3.218183 3.814264 4.880472 3.794843 15 H 3.154560 3.230621 3.826961 4.787135 4.240428 11 12 13 14 15 11 H 0.000000 12 H 3.035276 0.000000 13 H 2.230774 3.750924 0.000000 14 H 3.779319 4.097150 1.767055 0.000000 15 H 3.453582 4.116833 1.771463 1.757630 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.550164 1.456232 0.000659 2 6 0 0.454905 -0.044377 -0.002896 3 6 0 1.772189 -0.768816 -0.000441 4 1 0 1.635047 -1.851790 -0.000830 5 1 0 2.365556 -0.495925 -0.879366 6 1 0 2.364311 -0.496318 0.879393 7 6 0 -0.709196 -0.714621 -0.000605 8 6 0 -2.087793 -0.104263 -0.001563 9 1 0 -2.834117 -0.841935 -0.296301 10 1 0 -2.370864 0.261007 0.989882 11 1 0 -2.166992 0.734564 -0.694243 12 1 0 -0.658006 -1.801604 0.015488 13 1 0 -0.424985 1.942048 0.001274 14 1 0 1.097893 1.796488 0.885661 15 1 0 1.110546 1.808536 -0.871883 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1021888 3.5498049 2.5865313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.6952382959 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.83D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000374 0.000032 0.004198 Ang= -0.48 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) = -195.201344536 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.79378154D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247428360 words. Actual scratch disk usage= 225083144 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 = 0.3222342226D-01 E2= -0.9017641986D-01 alpha-beta T2 = 0.2012738576D+00 E2= -0.5995216820D+00 beta-beta T2 = 0.3222342226D-01 E2= -0.9017641986D-01 ANorm= 0.1125042533D+01 E2 = -0.7798745217D+00 EUMP2 = -0.19598121905783D+03 IDoAtm=111111111111111 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=3.09D-03 Max=2.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.96D-04 Max=9.74D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.30D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.39D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.49D-05 Max=5.52D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.29D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.43D-06 Max=4.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.10D-07 Max=6.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.43D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.11D-08 Max=3.28D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.91D-09 Max=7.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-09 Max=1.30D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.16D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.66D-11 Max=5.63D-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 0.000196493 -0.000116653 0.000197497 2 6 -0.000900458 -0.000180185 0.000158051 3 6 0.000184204 0.000038142 0.000139036 4 1 0.000042298 -0.000014769 -0.000025070 5 1 0.000034937 0.000008199 0.000020671 6 1 0.000002023 0.000003851 -0.000030844 7 6 -0.000010846 0.000029215 -0.000653057 8 6 0.000486634 0.000450668 -0.000102606 9 1 -0.000174554 -0.000460945 0.000774281 10 1 0.000172577 0.000547369 0.000046981 11 1 0.000309581 -0.000470968 -0.000695232 12 1 0.000021991 0.000103233 0.000037443 13 1 -0.000346429 -0.000021576 0.000016836 14 1 0.000019907 0.000048276 -0.000018501 15 1 -0.000038357 0.000036143 0.000134516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900458 RMS 0.000299248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996257 RMS 0.000294350 Search for a local minimum. Step number 2 out of a maximum of 70 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= -2.43D-03 DEPred=-2.49D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9249D-01 Trust test= 9.79D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.00720 0.00724 0.01312 0.01539 Eigenvalues --- 0.02849 0.06965 0.06975 0.07109 0.07160 Eigenvalues --- 0.07295 0.07367 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16209 0.22049 0.24999 0.25034 Eigenvalues --- 0.30272 0.30947 0.31184 0.31918 0.32030 Eigenvalues --- 0.32574 0.34133 0.34181 0.34280 0.34339 Eigenvalues --- 0.34618 0.34824 0.34950 0.56765 RFO step: Lambda=-3.82264114D-05 EMin= 6.51756389D-03 Quartic linear search produced a step of -0.03243. Iteration 1 RMS(Cart)= 0.01229172 RMS(Int)= 0.00013876 Iteration 2 RMS(Cart)= 0.00014462 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84146 -0.00033 -0.00003 -0.00096 -0.00099 2.84046 R2 2.05879 0.00031 0.00004 0.00081 0.00085 2.05964 R3 2.06924 0.00005 -0.00002 0.00018 0.00016 2.06940 R4 2.06964 -0.00009 0.00002 -0.00029 -0.00027 2.06937 R5 2.84091 0.00028 0.00001 0.00084 0.00085 2.84177 R6 2.53841 -0.00100 -0.00006 -0.00163 -0.00169 2.53672 R7 2.06287 -0.00003 0.00000 -0.00008 -0.00008 2.06279 R8 2.06928 0.00001 0.00006 -0.00006 0.00000 2.06928 R9 2.06920 0.00001 -0.00005 0.00010 0.00005 2.06926 R10 2.84908 -0.00075 0.00005 -0.00237 -0.00232 2.84676 R11 2.05660 0.00004 0.00003 0.00007 0.00011 2.05671 R12 2.05974 0.00079 0.00223 -0.00044 0.00179 2.06153 R13 2.06708 0.00043 0.00240 -0.00175 0.00065 2.06774 R14 2.06120 0.00079 0.00216 -0.00034 0.00182 2.06302 A1 1.96961 -0.00020 -0.00012 -0.00117 -0.00129 1.96832 A2 1.92166 0.00008 0.00006 0.00055 0.00061 1.92228 A3 1.93004 -0.00012 0.00000 -0.00082 -0.00082 1.92922 A4 1.88463 0.00008 0.00006 0.00053 0.00059 1.88522 A5 1.89124 0.00012 -0.00002 0.00047 0.00045 1.89168 A6 1.86294 0.00006 0.00003 0.00056 0.00059 1.86353 A7 2.01020 0.00018 0.00013 0.00053 0.00067 2.01086 A8 2.15659 -0.00049 -0.00028 -0.00154 -0.00182 2.15477 A9 2.11638 0.00031 0.00015 0.00102 0.00116 2.11754 A10 1.94764 0.00006 0.00000 0.00042 0.00041 1.94805 A11 1.93201 0.00005 -0.00004 0.00033 0.00029 1.93230 A12 1.93395 -0.00005 0.00004 -0.00037 -0.00033 1.93362 A13 1.89128 -0.00005 0.00006 -0.00030 -0.00024 1.89104 A14 1.89137 0.00000 -0.00006 0.00013 0.00007 1.89144 A15 1.86492 -0.00002 0.00000 -0.00024 -0.00024 1.86468 A16 2.20239 -0.00046 -0.00035 -0.00153 -0.00188 2.20050 A17 2.04611 0.00021 0.00012 0.00075 0.00088 2.04699 A18 2.03461 0.00024 0.00022 0.00080 0.00102 2.03563 A19 1.93081 -0.00041 -0.00038 -0.00193 -0.00231 1.92850 A20 1.95114 -0.00033 -0.00046 -0.00126 -0.00171 1.94943 A21 1.95858 -0.00036 -0.00059 -0.00151 -0.00209 1.95648 A22 1.86910 0.00044 0.00052 0.00216 0.00268 1.87178 A23 1.87448 0.00039 0.00057 0.00139 0.00197 1.87644 A24 1.87549 0.00036 0.00043 0.00148 0.00191 1.87740 D1 -3.13906 -0.00005 -0.00002 -0.00185 -0.00187 -3.14093 D2 -0.00400 -0.00003 -0.00011 -0.00014 -0.00026 -0.00426 D3 -1.03196 -0.00002 0.00001 -0.00157 -0.00156 -1.03352 D4 2.10310 0.00000 -0.00008 0.00013 0.00005 2.10315 D5 1.02253 0.00003 0.00009 -0.00104 -0.00095 1.02158 D6 -2.12559 0.00004 0.00000 0.00066 0.00066 -2.12493 D7 3.13924 0.00000 -0.00006 0.00046 0.00040 3.13964 D8 -1.03600 0.00002 -0.00002 0.00059 0.00058 -1.03543 D9 1.02986 -0.00001 -0.00002 0.00027 0.00026 1.03011 D10 0.00402 -0.00001 0.00003 -0.00119 -0.00116 0.00286 D11 2.11196 0.00000 0.00007 -0.00105 -0.00098 2.11097 D12 -2.10537 -0.00002 0.00007 -0.00137 -0.00130 -2.10667 D13 0.00600 -0.00012 0.00004 -0.00431 -0.00427 0.00174 D14 -3.12187 -0.00014 0.00035 -0.00658 -0.00623 -3.12810 D15 3.14068 -0.00010 -0.00005 -0.00251 -0.00257 3.13811 D16 0.01281 -0.00012 0.00025 -0.00478 -0.00452 0.00828 D17 2.84615 -0.00020 0.00039 -0.02703 -0.02664 2.81952 D18 -1.35564 -0.00014 0.00049 -0.02641 -0.02592 -1.38157 D19 0.75303 -0.00017 0.00031 -0.02646 -0.02616 0.72687 D20 -0.30908 -0.00018 0.00008 -0.02477 -0.02469 -0.33377 D21 1.77231 -0.00013 0.00019 -0.02416 -0.02398 1.74833 D22 -2.40220 -0.00015 0.00000 -0.02421 -0.02421 -2.42641 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.041346 0.001800 NO RMS Displacement 0.012300 0.001200 NO Predicted change in Energy=-2.119998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008735 -0.008010 -0.005720 2 6 0 -0.001933 0.002332 1.497315 3 6 0 1.354001 0.003312 2.147583 4 1 0 1.277754 0.012958 3.236455 5 1 0 1.926893 -0.881155 1.849964 6 1 0 1.934526 0.877387 1.834509 7 6 0 -1.127042 0.015760 2.229379 8 6 0 -2.534641 0.020527 1.692719 9 1 0 -3.238926 -0.291942 2.465017 10 1 0 -2.837916 1.018375 1.361668 11 1 0 -2.653553 -0.657932 0.845742 12 1 0 -1.017606 0.035388 3.312048 13 1 0 -0.993168 -0.007716 -0.434797 14 1 0 0.539862 0.871316 -0.385040 15 1 0 0.544514 -0.886640 -0.380035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503108 0.000000 3 C 2.539012 1.503798 0.000000 4 H 3.481745 2.159241 1.091581 0.000000 5 H 2.808073 2.150646 1.095017 1.772900 0.000000 6 H 2.806963 2.151580 1.095003 1.773144 1.758626 7 C 2.507234 1.342374 2.482422 2.607154 3.205453 8 C 3.058476 2.540300 3.915193 4.113093 4.554453 9 H 4.090533 3.391336 4.613341 4.592219 5.235565 10 H 3.320639 3.015550 4.384083 4.632972 5.152674 11 H 2.869698 2.809197 4.265270 4.649815 4.694547 12 H 3.473160 2.079889 2.642258 2.296714 3.412889 13 H 1.089916 2.171567 3.489701 4.316898 3.809171 14 H 1.095077 2.142880 2.798291 3.794270 3.160735 15 H 1.095062 2.147864 2.799310 3.798146 2.623718 6 7 8 9 10 6 H 0.000000 7 C 3.204922 0.000000 8 C 4.552776 1.506440 0.000000 9 H 5.341299 2.147151 1.090915 0.000000 10 H 4.797881 2.164544 1.094199 1.759294 0.000000 11 H 4.938151 2.167614 1.091703 1.760301 1.763568 12 H 3.406929 1.088362 2.218973 2.399764 2.843197 13 H 3.808484 2.667641 2.627406 3.678740 2.771867 14 H 2.621359 3.216479 3.807033 4.873934 3.805523 15 H 3.154065 3.227610 3.821055 4.770996 4.254815 11 12 13 14 15 11 H 0.000000 12 H 3.039684 0.000000 13 H 2.195323 3.747172 0.000000 14 H 3.748510 4.097919 1.767867 0.000000 15 H 3.432561 4.113615 1.771997 1.757969 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.544311 1.455962 0.000052 2 6 0 0.454450 -0.044456 -0.002609 3 6 0 1.774231 -0.765272 0.000423 4 1 0 1.640696 -1.848654 0.000261 5 1 0 2.367374 -0.490929 -0.878201 6 1 0 2.365103 -0.490497 0.880423 7 6 0 -0.707707 -0.716289 -0.001835 8 6 0 -2.085098 -0.106243 -0.000390 9 1 0 -2.827156 -0.837726 -0.323466 10 1 0 -2.376590 0.232037 0.998544 11 1 0 -2.155113 0.751427 -0.672191 12 1 0 -0.655554 -1.803346 0.009088 13 1 0 -0.433592 1.937231 -0.001613 14 1 0 1.089311 1.799448 0.885594 15 1 0 1.104397 1.808799 -0.872285 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1095284 3.5551107 2.5902062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.7689776462 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.82D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000900 0.000210 -0.001016 Ang= -0.16 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) = -195.201355307 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.78982117D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247428360 words. Actual scratch disk usage= 225083144 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 = 0.3222243209D-01 E2= -0.9018774390D-01 alpha-beta T2 = 0.2012373257D+00 E2= -0.5995188387D+00 beta-beta T2 = 0.3222243209D-01 E2= -0.9018774390D-01 ANorm= 0.1125025417D+01 E2 = -0.7798943265D+00 EUMP2 = -0.19598124963384D+03 IDoAtm=111111111111111 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=3.09D-03 Max=2.89D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.95D-04 Max=9.69D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.30D-04 Max=3.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.38D-05 Max=6.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.48D-05 Max=5.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.26D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.42D-06 Max=4.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.08D-07 Max=6.76D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.43D-07 Max=2.02D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.11D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.89D-09 Max=7.00D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.81D-09 Max=1.29D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.17D-10 Max=2.61D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.68D-11 Max=6.06D-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 0.000083612 0.000086949 -0.000103504 2 6 0.000058986 -0.000292131 0.000035145 3 6 0.000025301 -0.000040305 -0.000024924 4 1 -0.000016155 0.000009370 0.000001749 5 1 0.000014473 -0.000004060 -0.000007199 6 1 -0.000033361 -0.000000130 -0.000001979 7 6 -0.000056929 -0.000040570 -0.000064206 8 6 -0.000100423 -0.000195777 0.000013747 9 1 -0.000085117 -0.000205177 0.000093098 10 1 -0.000035346 0.000230519 0.000154018 11 1 0.000022506 0.000082255 -0.000059670 12 1 -0.000020937 0.000350210 0.000026901 13 1 0.000150943 0.000036471 -0.000027418 14 1 -0.000028794 -0.000020592 -0.000057845 15 1 0.000021242 0.000002966 0.000022085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350210 RMS 0.000103144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515817 RMS 0.000141980 Search for a local minimum. Step number 3 out of a maximum of 70 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= -3.06D-05 DEPred=-2.12D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 6.6008D-01 1.8954D-01 Trust test= 1.44D+00 RLast= 6.32D-02 DXMaxT set to 3.92D-01 ITU= 1 1 0 Eigenvalues --- 0.00197 0.00720 0.00724 0.01320 0.01555 Eigenvalues --- 0.03029 0.06983 0.07004 0.07107 0.07202 Eigenvalues --- 0.07297 0.07383 0.15748 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16535 0.23154 0.24987 0.27710 Eigenvalues --- 0.30318 0.30921 0.31237 0.31899 0.32010 Eigenvalues --- 0.34132 0.34153 0.34266 0.34335 0.34463 Eigenvalues --- 0.34619 0.34946 0.41156 0.65840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73490670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72415 -0.72415 Iteration 1 RMS(Cart)= 0.03093791 RMS(Int)= 0.00095267 Iteration 2 RMS(Cart)= 0.00098757 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84046 0.00017 -0.00072 0.00032 -0.00040 2.84007 R2 2.05964 -0.00013 0.00062 -0.00014 0.00047 2.06012 R3 2.06940 -0.00001 0.00012 0.00005 0.00017 2.06956 R4 2.06937 0.00000 -0.00020 -0.00017 -0.00037 2.06900 R5 2.84177 -0.00002 0.00062 0.00039 0.00100 2.84277 R6 2.53672 0.00032 -0.00122 0.00000 -0.00123 2.53549 R7 2.06279 0.00000 -0.00006 -0.00004 -0.00009 2.06270 R8 2.06928 0.00001 0.00000 0.00004 0.00004 2.06933 R9 2.06926 -0.00002 0.00004 -0.00004 0.00000 2.06926 R10 2.84676 0.00011 -0.00168 -0.00080 -0.00248 2.84428 R11 2.05671 0.00003 0.00008 0.00021 0.00028 2.05699 R12 2.06153 0.00018 0.00130 0.00118 0.00247 2.06401 R13 2.06774 0.00017 0.00047 0.00040 0.00087 2.06861 R14 2.06302 -0.00001 0.00132 0.00017 0.00149 2.06451 A1 1.96832 0.00012 -0.00093 0.00068 -0.00026 1.96806 A2 1.92228 0.00007 0.00044 0.00104 0.00148 1.92376 A3 1.92922 -0.00007 -0.00059 -0.00127 -0.00186 1.92736 A4 1.88522 -0.00009 0.00043 -0.00063 -0.00020 1.88501 A5 1.89168 -0.00001 0.00032 0.00030 0.00062 1.89230 A6 1.86353 -0.00002 0.00043 -0.00015 0.00028 1.86381 A7 2.01086 -0.00028 0.00048 -0.00160 -0.00112 2.00975 A8 2.15477 0.00050 -0.00132 0.00248 0.00116 2.15593 A9 2.11754 -0.00022 0.00084 -0.00088 -0.00004 2.11750 A10 1.94805 -0.00002 0.00030 0.00003 0.00033 1.94838 A11 1.93230 0.00002 0.00021 0.00056 0.00077 1.93307 A12 1.93362 -0.00004 -0.00024 -0.00075 -0.00099 1.93263 A13 1.89104 0.00001 -0.00017 0.00011 -0.00007 1.89098 A14 1.89144 0.00002 0.00005 0.00006 0.00011 1.89155 A15 1.86468 0.00001 -0.00017 0.00001 -0.00017 1.86452 A16 2.20050 0.00052 -0.00136 0.00311 0.00174 2.20225 A17 2.04699 -0.00023 0.00064 -0.00128 -0.00065 2.04634 A18 2.03563 -0.00029 0.00074 -0.00185 -0.00111 2.03453 A19 1.92850 -0.00002 -0.00167 -0.00167 -0.00335 1.92516 A20 1.94943 -0.00013 -0.00124 -0.00218 -0.00342 1.94600 A21 1.95648 0.00004 -0.00152 -0.00030 -0.00183 1.95466 A22 1.87178 0.00004 0.00194 0.00144 0.00338 1.87515 A23 1.87644 -0.00001 0.00143 0.00079 0.00221 1.87865 A24 1.87740 0.00008 0.00138 0.00219 0.00357 1.88097 D1 -3.14093 0.00001 -0.00135 0.00034 -0.00101 3.14125 D2 -0.00426 -0.00001 -0.00019 -0.00100 -0.00119 -0.00545 D3 -1.03352 0.00002 -0.00113 0.00073 -0.00039 -1.03391 D4 2.10315 0.00000 0.00004 -0.00061 -0.00057 2.10258 D5 1.02158 0.00000 -0.00069 0.00041 -0.00028 1.02130 D6 -2.12493 -0.00002 0.00048 -0.00094 -0.00046 -2.12539 D7 3.13964 -0.00002 0.00029 -0.00042 -0.00013 3.13952 D8 -1.03543 0.00000 0.00042 0.00012 0.00054 -1.03488 D9 1.03011 0.00000 0.00019 0.00001 0.00019 1.03031 D10 0.00286 0.00000 -0.00084 0.00088 0.00005 0.00291 D11 2.11097 0.00002 -0.00071 0.00143 0.00072 2.11169 D12 -2.10667 0.00002 -0.00094 0.00131 0.00037 -2.10630 D13 0.00174 0.00004 -0.00309 -0.00045 -0.00354 -0.00180 D14 -3.12810 0.00008 -0.00451 0.00228 -0.00223 -3.13033 D15 3.13811 0.00002 -0.00186 -0.00187 -0.00373 3.13438 D16 0.00828 0.00006 -0.00328 0.00085 -0.00242 0.00586 D17 2.81952 -0.00011 -0.01929 -0.05425 -0.07354 2.74598 D18 -1.38157 -0.00016 -0.01877 -0.05497 -0.07374 -1.45530 D19 0.72687 -0.00011 -0.01894 -0.05390 -0.07284 0.65403 D20 -0.33377 -0.00015 -0.01788 -0.05695 -0.07484 -0.40861 D21 1.74833 -0.00020 -0.01736 -0.05767 -0.07503 1.67330 D22 -2.42641 -0.00015 -0.01753 -0.05661 -0.07414 -2.50056 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.123970 0.001800 NO RMS Displacement 0.030957 0.001200 NO Predicted change in Energy=-3.423472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009659 -0.021052 -0.006315 2 6 0 -0.003396 0.001478 1.496358 3 6 0 1.352709 0.006890 2.147478 4 1 0 1.276318 0.025531 3.236173 5 1 0 1.926054 -0.879794 1.857341 6 1 0 1.933027 0.878469 1.827140 7 6 0 -1.128270 0.021720 2.227439 8 6 0 -2.535301 0.027612 1.692990 9 1 0 -3.228804 -0.350653 2.447261 10 1 0 -2.859257 1.038912 1.427270 11 1 0 -2.638107 -0.599720 0.804494 12 1 0 -1.018577 0.047870 3.310093 13 1 0 -0.991905 -0.024643 -0.436806 14 1 0 0.541352 0.854626 -0.393457 15 1 0 0.545998 -0.903284 -0.370652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502899 0.000000 3 C 2.538383 1.504330 0.000000 4 H 3.481426 2.159908 1.091532 0.000000 5 H 2.807707 2.151680 1.095040 1.772836 0.000000 6 H 2.805359 2.151340 1.095004 1.773173 1.758536 7 C 2.507263 1.341726 2.482311 2.607605 3.206024 8 C 3.060527 2.539663 3.914539 4.112160 4.555665 9 H 4.076311 3.381045 4.605211 4.589120 5.215415 10 H 3.377776 3.039241 4.395956 4.626236 5.173548 11 H 2.828945 2.789591 4.254197 4.650454 4.692387 12 H 3.472835 2.079033 2.641278 2.296194 3.412023 13 H 1.090167 2.171395 3.489517 4.317190 3.809052 14 H 1.095166 2.143832 2.798805 3.794969 3.160966 15 H 1.094867 2.146196 2.796458 3.795425 2.620889 6 7 8 9 10 6 H 0.000000 7 C 3.204027 0.000000 8 C 4.550594 1.505127 0.000000 9 H 5.342264 2.144581 1.092225 0.000000 10 H 4.811614 2.161311 1.094661 1.762906 0.000000 11 H 4.911834 2.165772 1.092492 1.763417 1.766882 12 H 3.406025 1.088512 2.217180 2.405910 2.813413 13 H 3.807399 2.668135 2.630748 3.664403 2.844809 14 H 2.620760 3.217213 3.808281 4.872007 3.861755 15 H 3.150997 3.226280 3.823557 4.742907 4.312819 11 12 13 14 15 11 H 0.000000 12 H 3.052913 0.000000 13 H 2.140449 3.747696 0.000000 14 H 3.695831 4.098844 1.768013 0.000000 15 H 3.407587 4.111019 1.772436 1.758064 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.547405 1.455633 -0.000349 2 6 0 0.453448 -0.044324 -0.003163 3 6 0 1.772520 -0.767536 0.001361 4 1 0 1.637595 -1.850696 0.001144 5 1 0 2.367969 -0.494217 -0.876050 6 1 0 2.361952 -0.493233 0.882476 7 6 0 -0.709209 -0.713994 -0.003542 8 6 0 -2.085494 -0.104710 0.000898 9 1 0 -2.815354 -0.814241 -0.395114 10 1 0 -2.403093 0.161475 1.014090 11 1 0 -2.135202 0.798186 -0.612164 12 1 0 -0.658063 -1.801268 0.005229 13 1 0 -0.429519 1.939441 -0.004131 14 1 0 1.091839 1.799185 0.885626 15 1 0 1.109852 1.804953 -0.872336 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1096932 3.5556780 2.5906795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.7923636304 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.81D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002477 0.000545 0.000612 Ang= -0.30 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) = -195.201416981 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.72496770D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247699390 words. Actual scratch disk usage= 225255358 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 = 0.3222311189D-01 E2= -0.9019536800D-01 alpha-beta T2 = 0.2012056192D+00 E2= -0.5995050945D+00 beta-beta T2 = 0.3222311189D-01 E2= -0.9019536800D-01 ANorm= 0.1125011930D+01 E2 = -0.7798958305D+00 EUMP2 = -0.19598131281154D+03 IDoAtm=111111111111111 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=3.09D-03 Max=2.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=9.61D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.29D-04 Max=3.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.35D-05 Max=6.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.46D-05 Max=5.43D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.21D-06 Max=5.98D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.40D-06 Max=4.08D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.05D-07 Max=6.64D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-07 Max=2.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.10D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.89D-09 Max=6.82D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.81D-09 Max=1.27D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.19D-10 Max=2.74D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.83D-11 Max=6.67D-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 -0.000049061 0.000095965 -0.000291082 2 6 0.000893620 -0.000250099 -0.000207863 3 6 -0.000141878 -0.000065157 -0.000145405 4 1 -0.000047016 0.000019674 0.000033260 5 1 -0.000046440 -0.000009117 -0.000037865 6 1 -0.000018690 -0.000003108 0.000039120 7 6 -0.000108579 0.000005248 0.000398554 8 6 -0.000317259 -0.000951809 0.000201023 9 1 0.000031826 0.000219031 -0.000694104 10 1 -0.000338743 -0.000202279 0.000253489 11 1 -0.000335686 0.000696011 0.000626112 12 1 -0.000090812 0.000503520 0.000019538 13 1 0.000555357 0.000063764 -0.000086998 14 1 -0.000060565 -0.000067744 0.000056922 15 1 0.000073926 -0.000053900 -0.000164701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951809 RMS 0.000321183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414379 RMS 0.000436888 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.32D-05 DEPred=-3.42D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 6.6008D-01 5.4505D-01 Trust test= 1.85D+00 RLast= 1.82D-01 DXMaxT set to 5.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00016 0.00720 0.00724 0.01322 0.01556 Eigenvalues --- 0.03089 0.07009 0.07029 0.07109 0.07280 Eigenvalues --- 0.07302 0.07408 0.15914 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16132 0.17494 0.23335 0.24988 0.28097 Eigenvalues --- 0.30325 0.30924 0.31730 0.31991 0.32321 Eigenvalues --- 0.34136 0.34137 0.34265 0.34343 0.34604 Eigenvalues --- 0.34642 0.34945 0.48730 1.40505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.96678364D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.38062 0.00000 -2.38062 Iteration 1 RMS(Cart)= 0.09011194 RMS(Int)= 0.10300075 Iteration 2 RMS(Cart)= 0.08306798 RMS(Int)= 0.03993785 Iteration 3 RMS(Cart)= 0.05185795 RMS(Int)= 0.00263690 Iteration 4 RMS(Cart)= 0.00272681 RMS(Int)= 0.00006586 Iteration 5 RMS(Cart)= 0.00000552 RMS(Int)= 0.00006571 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84007 0.00049 -0.00330 0.00013 -0.00317 2.83689 R2 2.06012 -0.00048 0.00316 0.00023 0.00339 2.06351 R3 2.06956 -0.00010 0.00078 0.00032 0.00110 2.07067 R4 2.06900 0.00013 -0.00153 -0.00092 -0.00245 2.06655 R5 2.84277 -0.00028 0.00442 0.00266 0.00708 2.84985 R6 2.53549 0.00141 -0.00693 -0.00171 -0.00864 2.52685 R7 2.06270 0.00004 -0.00041 -0.00023 -0.00064 2.06206 R8 2.06933 -0.00001 0.00010 -0.00002 0.00008 2.06941 R9 2.06926 -0.00002 0.00013 0.00006 0.00019 2.06945 R10 2.84428 0.00076 -0.01143 -0.00650 -0.01793 2.82635 R11 2.05699 0.00002 0.00092 0.00098 0.00191 2.05890 R12 2.06401 -0.00058 0.01015 0.00168 0.01183 2.07584 R13 2.06861 -0.00015 0.00363 -0.00290 0.00073 2.06934 R14 2.06451 -0.00088 0.00789 -0.00257 0.00532 2.06983 A1 1.96806 0.00043 -0.00368 0.00231 -0.00139 1.96666 A2 1.92376 -0.00017 0.00498 0.00331 0.00831 1.93206 A3 1.92736 0.00013 -0.00638 -0.00541 -0.01179 1.91556 A4 1.88501 -0.00017 0.00092 -0.00206 -0.00114 1.88387 A5 1.89230 -0.00018 0.00253 0.00174 0.00424 1.89654 A6 1.86381 -0.00006 0.00206 0.00004 0.00213 1.86594 A7 2.00975 -0.00063 -0.00108 -0.00670 -0.00779 2.00196 A8 2.15593 0.00134 -0.00158 0.01002 0.00844 2.16437 A9 2.11750 -0.00071 0.00268 -0.00332 -0.00065 2.11685 A10 1.94838 -0.00006 0.00178 0.00079 0.00256 1.95094 A11 1.93307 -0.00007 0.00252 0.00227 0.00478 1.93785 A12 1.93263 0.00004 -0.00314 -0.00322 -0.00635 1.92628 A13 1.89098 0.00006 -0.00073 -0.00004 -0.00078 1.89020 A14 1.89155 0.00000 0.00042 0.00044 0.00086 1.89241 A15 1.86452 0.00004 -0.00096 -0.00026 -0.00122 1.86330 A16 2.20225 0.00136 -0.00033 0.01306 0.01273 2.21498 A17 2.04634 -0.00058 0.00055 -0.00498 -0.00444 2.04191 A18 2.03453 -0.00078 -0.00020 -0.00815 -0.00836 2.02617 A19 1.92516 0.00043 -0.01346 -0.00834 -0.02204 1.90312 A20 1.94600 0.00020 -0.01223 -0.00985 -0.02227 1.92373 A21 1.95466 0.00054 -0.00933 -0.00110 -0.01057 1.94409 A22 1.87515 -0.00048 0.01441 0.00650 0.02063 1.89578 A23 1.87865 -0.00044 0.00994 0.00410 0.01386 1.89251 A24 1.88097 -0.00032 0.01305 0.00981 0.02276 1.90374 D1 3.14125 0.00008 -0.00685 -0.00116 -0.00800 3.13324 D2 -0.00545 0.00006 -0.00345 -0.00305 -0.00649 -0.01194 D3 -1.03391 0.00004 -0.00464 0.00011 -0.00452 -1.03843 D4 2.10258 0.00001 -0.00124 -0.00178 -0.00301 2.09957 D5 1.02130 -0.00007 -0.00294 -0.00112 -0.00407 1.01723 D6 -2.12539 -0.00009 0.00047 -0.00300 -0.00256 -2.12796 D7 3.13952 0.00000 0.00066 0.00010 0.00075 3.14027 D8 -1.03488 -0.00001 0.00267 0.00214 0.00482 -1.03006 D9 1.03031 0.00001 0.00108 0.00122 0.00229 1.03260 D10 0.00291 0.00002 -0.00264 0.00190 -0.00075 0.00216 D11 2.11169 0.00001 -0.00063 0.00394 0.00332 2.11501 D12 -2.10630 0.00003 -0.00222 0.00302 0.00079 -2.10551 D13 -0.00180 0.00015 -0.01859 -0.00771 -0.02631 -0.02811 D14 -3.13033 0.00020 -0.02013 -0.00094 -0.02107 3.13179 D15 3.13438 0.00012 -0.01500 -0.00972 -0.02472 3.10967 D16 0.00586 0.00018 -0.01654 -0.00294 -0.01948 -0.01362 D17 2.74598 -0.00003 -0.23847 -0.28005 -0.51857 2.22741 D18 -1.45530 -0.00022 -0.23725 -0.28375 -0.52092 -1.97622 D19 0.65403 -0.00013 -0.23568 -0.27885 -0.51456 0.13946 D20 -0.40861 -0.00008 -0.23694 -0.28676 -0.52374 -0.93235 D21 1.67330 -0.00027 -0.23571 -0.29046 -0.52609 1.14721 D22 -2.50056 -0.00018 -0.23414 -0.28556 -0.51974 -3.02029 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.910558 0.001800 NO RMS Displacement 0.217790 0.001200 NO Predicted change in Energy=-2.254993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014895 -0.116382 -0.007074 2 6 0 -0.013861 -0.002684 1.489557 3 6 0 1.343810 0.034277 2.145034 4 1 0 1.267313 0.118587 3.230274 5 1 0 1.918425 -0.867791 1.909877 6 1 0 1.924218 0.884625 1.771820 7 6 0 -1.136323 0.066644 2.212917 8 6 0 -2.539344 0.079326 1.694933 9 1 0 -3.117575 -0.701599 2.207255 10 1 0 -3.007727 1.048837 1.894425 11 1 0 -2.569317 -0.117873 0.617939 12 1 0 -1.024132 0.137531 3.294325 13 1 0 -0.984364 -0.148736 -0.446176 14 1 0 0.550718 0.730793 -0.449629 15 1 0 0.554764 -1.021596 -0.298669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501219 0.000000 3 C 2.533828 1.508074 0.000000 4 H 3.479107 2.164765 1.091194 0.000000 5 H 2.804058 2.158427 1.095083 1.772099 0.000000 6 H 2.794994 2.150149 1.095105 1.773534 1.757856 7 C 2.507421 1.337153 2.481273 2.610591 3.208814 8 C 3.075592 2.535146 3.909412 4.104808 4.562338 9 H 3.880477 3.261382 4.522095 4.576737 5.047509 10 H 3.756285 3.198883 4.475267 4.574476 5.285895 11 H 2.658721 2.702470 4.203300 4.647574 4.729832 12 H 3.470344 2.073040 2.634137 2.292418 3.403823 13 H 1.091960 2.170316 3.488303 4.319467 3.807126 14 H 1.095749 2.148763 2.801144 3.798683 3.161228 15 H 1.093572 2.135244 2.776534 3.776398 2.600173 6 7 8 9 10 6 H 0.000000 7 C 3.198526 0.000000 8 C 4.536276 1.495638 0.000000 9 H 5.303338 2.124991 1.098486 0.000000 10 H 4.936201 2.137357 1.095049 1.781561 0.000000 11 H 4.746399 2.152086 1.095309 1.779677 1.784050 12 H 3.401314 1.089521 2.203931 2.503671 2.593232 13 H 3.800947 2.672126 2.655997 3.449195 3.317618 14 H 2.616296 3.221235 3.817333 4.750490 4.272970 15 H 3.129857 3.217469 3.841872 4.457368 4.667729 11 12 13 14 15 11 H 0.000000 12 H 3.100947 0.000000 13 H 1.909285 3.751650 0.000000 14 H 3.405078 4.104790 1.769198 0.000000 15 H 3.378871 4.092199 1.775545 1.758884 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.569323 1.453150 -0.003373 2 6 0 0.446335 -0.043021 -0.005732 3 6 0 1.760073 -0.783427 0.007617 4 1 0 1.615322 -1.864977 0.006663 5 1 0 2.369980 -0.517368 -0.862114 6 1 0 2.341143 -0.512728 0.895499 7 6 0 -0.719616 -0.697588 -0.014528 8 6 0 -2.088231 -0.094911 0.010132 9 1 0 -2.677340 -0.509427 -0.819203 10 1 0 -2.591615 -0.337247 0.951945 11 1 0 -2.047449 0.993652 -0.104192 12 1 0 -0.675525 -1.786168 -0.024826 13 1 0 -0.400125 1.955359 -0.021667 14 1 0 1.110222 1.795896 0.885794 15 1 0 1.148088 1.777794 -0.872589 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1131632 3.5602525 2.5943825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.9933887446 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017067 0.003750 0.004368 Ang= -2.06 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) = -195.201501101 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0009 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.74816123D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247764895 words. Actual scratch disk usage= 225385887 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 = 0.3221522877D-01 E2= -0.9025040168D-01 alpha-beta T2 = 0.2008584829D+00 E2= -0.5993371226D+00 beta-beta T2 = 0.3221522877D-01 E2= -0.9025040168D-01 ANorm= 0.1124850630D+01 E2 = -0.7798379260D+00 EUMP2 = -0.19598133902652D+03 IDoAtm=111111111111111 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=3.09D-03 Max=4.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.89D-04 Max=8.95D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.25D-04 Max=3.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.21D-05 Max=6.80D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.35D-05 Max=5.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.88D-06 Max=5.98D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.28D-06 Max=4.08D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.82D-07 Max=5.89D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-07 Max=2.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.99D-08 Max=3.22D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.74D-09 Max=6.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-09 Max=1.19D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.10D-10 Max=3.19D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.43D-11 Max=4.98D-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 -0.000863846 0.000939603 -0.001627449 2 6 0.006757380 0.000090496 -0.001704262 3 6 -0.001256891 -0.000443798 -0.000994398 4 1 -0.000290473 0.000150129 0.000233293 5 1 -0.000357052 -0.000084305 -0.000211937 6 1 -0.000002924 -0.000012713 0.000286194 7 6 -0.000285711 0.001913361 0.003769224 8 6 -0.000029113 -0.005064966 -0.000156282 9 1 -0.001480436 0.004006692 -0.002673290 10 1 -0.001756937 -0.002116017 -0.000629081 11 1 -0.003240223 0.001621490 0.004844276 12 1 -0.000560873 0.000521160 0.000026732 13 1 0.003319071 -0.000550183 -0.000521427 14 1 0.000021142 -0.000396402 0.000588540 15 1 0.000026887 -0.000574549 -0.001230132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757380 RMS 0.002022884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009021458 RMS 0.002604629 Search for a local minimum. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.62D-05 DEPred=-2.25D-04 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.28D+00 DXMaxT set to 5.45D-01 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00720 0.00725 0.01337 0.01595 Eigenvalues --- 0.03097 0.07052 0.07085 0.07276 0.07312 Eigenvalues --- 0.07408 0.07571 0.15895 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16105 0.17589 0.23351 0.24988 0.28129 Eigenvalues --- 0.30342 0.30923 0.31745 0.31991 0.32311 Eigenvalues --- 0.34136 0.34142 0.34267 0.34343 0.34602 Eigenvalues --- 0.34640 0.34945 0.48543 1.34042 RFO step: Lambda=-1.75094702D-04 EMin= 3.54348857D-04 Quartic linear search produced a step of -0.44915. Iteration 1 RMS(Cart)= 0.05029190 RMS(Int)= 0.00246129 Iteration 2 RMS(Cart)= 0.00255182 RMS(Int)= 0.00001976 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00001938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83689 0.00287 0.00143 0.00055 0.00197 2.83887 R2 2.06351 -0.00281 -0.00152 -0.00041 -0.00194 2.06157 R3 2.07067 -0.00053 -0.00049 0.00008 -0.00041 2.07025 R4 2.06655 0.00082 0.00110 -0.00023 0.00087 2.06742 R5 2.84985 -0.00203 -0.00318 0.00060 -0.00258 2.84727 R6 2.52685 0.00902 0.00388 0.00062 0.00450 2.53136 R7 2.06206 0.00026 0.00029 0.00000 0.00028 2.06234 R8 2.06941 -0.00007 -0.00004 -0.00006 -0.00009 2.06931 R9 2.06945 -0.00011 -0.00009 0.00004 -0.00005 2.06940 R10 2.82635 0.00561 0.00805 -0.00112 0.00694 2.83328 R11 2.05890 0.00000 -0.00086 0.00046 -0.00040 2.05850 R12 2.07584 -0.00332 -0.00531 0.00170 -0.00361 2.07223 R13 2.06934 -0.00124 -0.00033 -0.00067 -0.00100 2.06835 R14 2.06983 -0.00497 -0.00239 -0.00100 -0.00339 2.06645 A1 1.96666 0.00264 0.00063 0.00302 0.00365 1.97031 A2 1.93206 -0.00127 -0.00373 0.00043 -0.00330 1.92876 A3 1.91556 0.00104 0.00530 -0.00206 0.00324 1.91880 A4 1.88387 -0.00049 0.00051 0.00115 0.00167 1.88554 A5 1.89654 -0.00174 -0.00191 -0.00254 -0.00444 1.89210 A6 1.86594 -0.00037 -0.00096 -0.00016 -0.00112 1.86482 A7 2.00196 -0.00304 0.00350 -0.00356 -0.00007 2.00189 A8 2.16437 0.00702 -0.00379 0.00637 0.00257 2.16694 A9 2.11685 -0.00399 0.00029 -0.00279 -0.00251 2.11435 A10 1.95094 -0.00038 -0.00115 0.00021 -0.00093 1.95001 A11 1.93785 -0.00055 -0.00215 0.00039 -0.00176 1.93609 A12 1.92628 0.00042 0.00285 -0.00074 0.00211 1.92839 A13 1.89020 0.00040 0.00035 0.00004 0.00039 1.89059 A14 1.89241 -0.00006 -0.00039 0.00008 -0.00031 1.89210 A15 1.86330 0.00020 0.00055 0.00003 0.00057 1.86387 A16 2.21498 0.00710 -0.00572 0.00820 0.00246 2.21744 A17 2.04191 -0.00296 0.00199 -0.00274 -0.00077 2.04114 A18 2.02617 -0.00414 0.00375 -0.00530 -0.00157 2.02460 A19 1.90312 0.00405 0.00990 0.00147 0.01141 1.91453 A20 1.92373 0.00155 0.01000 -0.00523 0.00484 1.92857 A21 1.94409 0.00396 0.00475 0.00323 0.00799 1.95208 A22 1.89578 -0.00375 -0.00927 -0.00115 -0.01032 1.88546 A23 1.89251 -0.00306 -0.00622 0.00188 -0.00435 1.88816 A24 1.90374 -0.00302 -0.01022 -0.00019 -0.01039 1.89335 D1 3.13324 -0.00003 0.00359 -0.00835 -0.00476 3.12848 D2 -0.01194 0.00005 0.00292 -0.00116 0.00176 -0.01018 D3 -1.03843 0.00025 0.00203 -0.00448 -0.00246 -1.04089 D4 2.09957 0.00033 0.00135 0.00271 0.00406 2.10363 D5 1.01723 -0.00033 0.00183 -0.00568 -0.00385 1.01337 D6 -2.12796 -0.00025 0.00115 0.00151 0.00267 -2.12529 D7 3.14027 0.00011 -0.00034 0.00356 0.00322 -3.13969 D8 -1.03006 -0.00003 -0.00216 0.00402 0.00185 -1.02821 D9 1.03260 0.00015 -0.00103 0.00383 0.00279 1.03539 D10 0.00216 0.00000 0.00034 -0.00343 -0.00309 -0.00093 D11 2.11501 -0.00013 -0.00149 -0.00297 -0.00446 2.11055 D12 -2.10551 0.00004 -0.00036 -0.00317 -0.00352 -2.10903 D13 -0.02811 0.00069 0.01181 -0.00505 0.00677 -0.02134 D14 3.13179 0.00050 0.00946 -0.01507 -0.00561 3.12618 D15 3.10967 0.00078 0.01110 0.00260 0.01370 3.12337 D16 -0.01362 0.00059 0.00875 -0.00743 0.00131 -0.01230 D17 2.22741 0.00069 0.23291 -0.11461 0.11834 2.34575 D18 -1.97622 -0.00048 0.23397 -0.11825 0.11569 -1.86053 D19 0.13946 -0.00059 0.23112 -0.11990 0.11120 0.25067 D20 -0.93235 0.00089 0.23524 -0.10464 0.13063 -0.80171 D21 1.14721 -0.00028 0.23629 -0.10828 0.12798 1.27519 D22 -3.02029 -0.00039 0.23344 -0.10993 0.12350 -2.89680 Item Value Threshold Converged? Maximum Force 0.009021 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.219168 0.001800 NO RMS Displacement 0.050282 0.001200 NO Predicted change in Energy=-1.918848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020643 -0.094493 -0.011563 2 6 0 -0.010662 0.002930 1.487211 3 6 0 1.344672 0.028661 2.144921 4 1 0 1.265354 0.098045 3.231164 5 1 0 1.916294 -0.872198 1.898342 6 1 0 1.928947 0.882307 1.785600 7 6 0 -1.134521 0.060693 2.213821 8 6 0 -2.543065 0.066365 1.700112 9 1 0 -3.152854 -0.631918 2.285805 10 1 0 -2.982611 1.063995 1.797653 11 1 0 -2.594368 -0.233852 0.649866 12 1 0 -1.020605 0.114729 3.295809 13 1 0 -0.975319 -0.124076 -0.455777 14 1 0 0.558115 0.758337 -0.440505 15 1 0 0.561480 -0.995567 -0.315651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502264 0.000000 3 C 2.533504 1.506710 0.000000 4 H 3.478744 2.163015 1.091343 0.000000 5 H 2.801081 2.155931 1.095034 1.772430 0.000000 6 H 2.797421 2.150448 1.095080 1.773436 1.758168 7 C 2.512135 1.339536 2.480357 2.606872 3.205820 8 C 3.086796 2.542128 3.913282 4.104775 4.561368 9 H 3.954467 3.303658 4.547962 4.576801 5.089609 10 H 3.692545 3.170916 4.462946 4.586199 5.268610 11 H 2.700961 2.726306 4.221390 4.655180 4.723584 12 H 3.473713 2.074490 2.631822 2.286933 3.398869 13 H 1.090936 2.172992 3.488454 4.320125 3.803023 14 H 1.095531 2.147146 2.799201 3.797016 3.158085 15 H 1.094033 2.138844 2.777921 3.777740 2.598558 6 7 8 9 10 6 H 0.000000 7 C 3.200509 0.000000 8 C 4.546644 1.499309 0.000000 9 H 5.326142 2.135079 1.096575 0.000000 10 H 4.914932 2.143653 1.094522 1.772962 0.000000 11 H 4.795423 2.159598 1.093517 1.773882 1.775543 12 H 3.401435 1.089309 2.206009 2.474687 2.644815 13 H 3.804121 2.680716 2.672443 3.537772 3.243251 14 H 2.617269 3.224465 3.831238 4.810080 4.199942 15 H 3.132353 3.223404 3.850871 4.549296 4.611771 11 12 13 14 15 11 H 0.000000 12 H 3.098266 0.000000 13 H 1.963623 3.759451 0.000000 14 H 3.480158 4.106900 1.769267 0.000000 15 H 3.387006 4.096144 1.772254 1.758346 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.578555 1.453822 -0.002698 2 6 0 0.448411 -0.042793 -0.001556 3 6 0 1.757565 -0.788615 0.004737 4 1 0 1.606769 -1.869489 0.003401 5 1 0 2.362514 -0.524353 -0.868934 6 1 0 2.345995 -0.522618 0.889156 7 6 0 -0.721025 -0.696032 -0.008939 8 6 0 -2.093229 -0.092078 0.006036 9 1 0 -2.724972 -0.591547 -0.738213 10 1 0 -2.558781 -0.222662 0.987967 11 1 0 -2.070286 0.975980 -0.227427 12 1 0 -0.678439 -1.784429 -0.022104 13 1 0 -0.385778 1.963613 -0.020466 14 1 0 1.124806 1.792285 0.884568 15 1 0 1.156513 1.777395 -0.873429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0992028 3.5480544 2.5859705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.8085244070 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.65D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004018 -0.000973 0.001504 Ang= 0.50 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) = -195.201822881 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0009 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.72939212D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247976375 words. Actual scratch disk usage= 225498551 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 = 0.3221873477D-01 E2= -0.9021626897D-01 alpha-beta T2 = 0.2009800432D+00 E2= -0.5993519070D+00 beta-beta T2 = 0.3221873477D-01 E2= -0.9021626897D-01 ANorm= 0.1124907780D+01 E2 = -0.7797844449D+00 EUMP2 = -0.19598160732630D+03 IDoAtm=111111111111111 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=3.09D-03 Max=4.08D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.91D-04 Max=9.14D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.26D-04 Max=3.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.25D-05 Max=6.16D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.39D-05 Max=5.26D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.98D-06 Max=6.23D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.31D-06 Max=3.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.88D-07 Max=6.08D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=2.21D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.01D-08 Max=2.83D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.81D-09 Max=6.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.20D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.15D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.66D-11 Max=5.05D-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 -0.000504938 0.000670995 -0.001000872 2 6 0.003882830 -0.000548810 -0.001074585 3 6 -0.000770808 -0.000100848 -0.000597943 4 1 -0.000169618 0.000119644 0.000136932 5 1 -0.000255586 -0.000066736 -0.000177735 6 1 0.000032671 -0.000025606 0.000221060 7 6 -0.000569078 0.000170582 0.002015522 8 6 0.000280942 -0.003253594 0.000199967 9 1 -0.000369946 0.002426917 -0.002078603 10 1 -0.001409136 -0.001078987 -0.000020881 11 1 -0.001835712 0.001258575 0.003015286 12 1 -0.000415328 0.001050315 0.000002845 13 1 0.002037741 0.000006891 -0.000271652 14 1 -0.000139608 -0.000275160 0.000328431 15 1 0.000205574 -0.000354178 -0.000697771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882830 RMS 0.001233225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005347785 RMS 0.001569387 Search for a local minimum. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.68D-04 DEPred=-1.92D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 9.1667D-01 8.9751D-01 Trust test= 1.40D+00 RLast= 2.99D-01 DXMaxT set to 8.98D-01 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00720 0.00725 0.01356 0.01708 Eigenvalues --- 0.03193 0.07029 0.07093 0.07276 0.07307 Eigenvalues --- 0.07353 0.07435 0.15895 0.15930 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16107 0.16754 0.22980 0.24984 0.26813 Eigenvalues --- 0.30456 0.30925 0.31880 0.31991 0.32302 Eigenvalues --- 0.34136 0.34154 0.34271 0.34342 0.34546 Eigenvalues --- 0.34622 0.34945 0.41459 0.66751 RFO step: Lambda=-2.83518326D-04 EMin= 5.08660284D-04 Quartic linear search produced a step of 0.58929. Iteration 1 RMS(Cart)= 0.03860009 RMS(Int)= 0.00122428 Iteration 2 RMS(Cart)= 0.00128803 RMS(Int)= 0.00002340 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 0.00167 0.00116 0.00051 0.00167 2.84054 R2 2.06157 -0.00175 -0.00114 -0.00098 -0.00212 2.05945 R3 2.07025 -0.00041 -0.00024 -0.00031 -0.00055 2.06970 R4 2.06742 0.00059 0.00051 0.00021 0.00072 2.06814 R5 2.84727 -0.00123 -0.00152 0.00048 -0.00103 2.84624 R6 2.53136 0.00535 0.00265 0.00115 0.00380 2.53516 R7 2.06234 0.00016 0.00017 0.00003 0.00019 2.06253 R8 2.06931 -0.00004 -0.00006 -0.00011 -0.00016 2.06915 R9 2.06940 -0.00008 -0.00003 0.00005 0.00002 2.06942 R10 2.83328 0.00275 0.00409 -0.00411 -0.00003 2.83326 R11 2.05850 0.00001 -0.00024 0.00065 0.00041 2.05891 R12 2.07223 -0.00245 -0.00213 -0.00025 -0.00238 2.06984 R13 2.06835 -0.00042 -0.00059 0.00029 -0.00030 2.06805 R14 2.06645 -0.00316 -0.00200 -0.00267 -0.00466 2.06179 A1 1.97031 0.00154 0.00215 0.00453 0.00667 1.97699 A2 1.92876 -0.00073 -0.00195 -0.00051 -0.00246 1.92630 A3 1.91880 0.00058 0.00191 -0.00227 -0.00037 1.91843 A4 1.88554 -0.00045 0.00098 -0.00017 0.00081 1.88635 A5 1.89210 -0.00083 -0.00262 -0.00152 -0.00414 1.88796 A6 1.86482 -0.00022 -0.00066 -0.00028 -0.00094 1.86388 A7 2.00189 -0.00189 -0.00004 -0.00521 -0.00526 1.99664 A8 2.16694 0.00438 0.00152 0.01012 0.01164 2.17858 A9 2.11435 -0.00250 -0.00148 -0.00490 -0.00638 2.10797 A10 1.95001 -0.00022 -0.00055 0.00037 -0.00019 1.94982 A11 1.93609 -0.00044 -0.00104 -0.00100 -0.00204 1.93405 A12 1.92839 0.00035 0.00124 0.00049 0.00173 1.93012 A13 1.89059 0.00029 0.00023 0.00042 0.00065 1.89124 A14 1.89210 -0.00008 -0.00018 -0.00035 -0.00053 1.89157 A15 1.86387 0.00012 0.00034 0.00007 0.00041 1.86428 A16 2.21744 0.00438 0.00145 0.01248 0.01392 2.23136 A17 2.04114 -0.00174 -0.00045 -0.00320 -0.00367 2.03747 A18 2.02460 -0.00264 -0.00093 -0.00932 -0.01026 2.01434 A19 1.91453 0.00204 0.00673 0.00015 0.00680 1.92134 A20 1.92857 0.00119 0.00285 -0.00380 -0.00096 1.92761 A21 1.95208 0.00231 0.00471 0.00634 0.01098 1.96306 A22 1.88546 -0.00226 -0.00608 -0.00441 -0.01050 1.87497 A23 1.88816 -0.00183 -0.00256 0.00129 -0.00139 1.88677 A24 1.89335 -0.00171 -0.00612 0.00016 -0.00597 1.88738 D1 3.12848 0.00021 -0.00281 0.00036 -0.00245 3.12603 D2 -0.01018 0.00012 0.00103 -0.00363 -0.00259 -0.01278 D3 -1.04089 0.00017 -0.00145 0.00290 0.00145 -1.03943 D4 2.10363 0.00008 0.00239 -0.00109 0.00131 2.10494 D5 1.01337 -0.00019 -0.00227 0.00086 -0.00141 1.01196 D6 -2.12529 -0.00028 0.00157 -0.00313 -0.00156 -2.12685 D7 -3.13969 -0.00001 0.00190 -0.00225 -0.00036 -3.14005 D8 -1.02821 -0.00010 0.00109 -0.00216 -0.00107 -1.02928 D9 1.03539 0.00000 0.00165 -0.00239 -0.00075 1.03465 D10 -0.00093 0.00009 -0.00182 0.00163 -0.00019 -0.00112 D11 2.11055 0.00000 -0.00263 0.00173 -0.00089 2.10966 D12 -2.10903 0.00010 -0.00207 0.00150 -0.00057 -2.10961 D13 -0.02134 0.00056 0.00399 -0.00179 0.00220 -0.01913 D14 3.12618 0.00072 -0.00331 0.00579 0.00248 3.12866 D15 3.12337 0.00046 0.00807 -0.00603 0.00204 3.12541 D16 -0.01230 0.00062 0.00077 0.00155 0.00232 -0.00998 D17 2.34575 0.00042 0.06974 -0.14750 -0.07772 2.26803 D18 -1.86053 -0.00036 0.06818 -0.15519 -0.08701 -1.94754 D19 0.25067 -0.00014 0.06553 -0.15332 -0.08783 0.16284 D20 -0.80171 0.00026 0.07698 -0.15500 -0.07798 -0.87969 D21 1.27519 -0.00052 0.07542 -0.16269 -0.08727 1.18792 D22 -2.89680 -0.00030 0.07278 -0.16082 -0.08809 -2.98488 Item Value Threshold Converged? Maximum Force 0.005348 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.168434 0.001800 NO RMS Displacement 0.038664 0.001200 NO Predicted change in Energy=-1.986202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036506 -0.108847 -0.020714 2 6 0 -0.011354 0.002519 1.477541 3 6 0 1.339657 0.032829 2.142655 4 1 0 1.253876 0.112637 3.227792 5 1 0 1.909537 -0.872037 1.907353 6 1 0 1.928697 0.881578 1.779505 7 6 0 -1.136422 0.068897 2.205257 8 6 0 -2.552259 0.070912 1.712013 9 1 0 -3.141284 -0.675011 2.256406 10 1 0 -3.016541 1.046378 1.886784 11 1 0 -2.623059 -0.152961 0.646528 12 1 0 -1.017811 0.134925 3.286293 13 1 0 -0.950410 -0.144761 -0.481578 14 1 0 0.580899 0.739613 -0.448852 15 1 0 0.581468 -1.012712 -0.310176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503150 0.000000 3 C 2.529513 1.506163 0.000000 4 H 3.476181 2.162479 1.091444 0.000000 5 H 2.794306 2.153929 1.094949 1.772860 0.000000 6 H 2.793226 2.151215 1.095089 1.773186 1.758373 7 C 2.522360 1.341550 2.477134 2.600196 3.201870 8 C 3.120314 2.552617 3.915854 4.097071 4.564530 9 H 3.950211 3.295776 4.537930 4.569619 5.066700 10 H 3.780766 3.207533 4.479868 4.572378 5.286491 11 H 2.742343 2.745134 4.239815 4.665200 4.759326 12 H 3.479555 2.074144 2.622211 2.272550 3.388926 13 H 1.089812 2.177536 3.487484 4.322563 3.796738 14 H 1.095240 2.145940 2.791265 3.789948 3.148713 15 H 1.094414 2.139641 2.772072 3.773030 2.588628 6 7 8 9 10 6 H 0.000000 7 C 3.199480 0.000000 8 C 4.554196 1.499296 0.000000 9 H 5.324952 2.139038 1.095315 0.000000 10 H 4.949147 2.142835 1.094366 1.765038 0.000000 11 H 4.803373 2.165397 1.091050 1.769971 1.769598 12 H 3.392612 1.089526 2.199315 2.495155 2.604667 13 H 3.801989 2.701727 2.724752 3.546498 3.361078 14 H 2.608119 3.231617 3.864347 4.813962 4.300102 15 H 3.125720 3.232402 3.883778 4.534342 4.691711 11 12 13 14 15 11 H 0.000000 12 H 3.102911 0.000000 13 H 2.017534 3.778838 0.000000 14 H 3.501699 4.107655 1.768643 0.000000 15 H 3.453034 4.099921 1.769001 1.757804 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.613917 1.452933 -0.001979 2 6 0 0.447847 -0.041014 -0.001347 3 6 0 1.742352 -0.810920 0.004139 4 1 0 1.571143 -1.888852 0.002843 5 1 0 2.349684 -0.557113 -0.870870 6 1 0 2.337708 -0.556930 0.887462 7 6 0 -0.731328 -0.680744 -0.008284 8 6 0 -2.104480 -0.078939 0.004745 9 1 0 -2.716227 -0.520499 -0.789298 10 1 0 -2.603531 -0.285926 0.956450 11 1 0 -2.087496 1.002088 -0.141824 12 1 0 -0.698173 -1.769708 -0.019405 13 1 0 -0.333331 1.991475 -0.021549 14 1 0 1.169800 1.775080 0.885019 15 1 0 1.200573 1.762485 -0.872470 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0738192 3.5274622 2.5720247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.5796059089 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.61D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002952 0.000476 0.006367 Ang= -0.81 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) = -195.202256861 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.73093689D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247741075 words. Actual scratch disk usage= 225362067 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 = 0.3220967442D-01 E2= -0.9017139343D-01 alpha-beta T2 = 0.2009950665D+00 E2= -0.5992716187D+00 beta-beta T2 = 0.3220967442D-01 E2= -0.9017139343D-01 ANorm= 0.1124906403D+01 E2 = -0.7796144055D+00 EUMP2 = -0.19598187126657D+03 IDoAtm=111111111111111 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=3.09D-03 Max=4.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.93D-04 Max=9.17D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-04 Max=3.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.26D-05 Max=6.49D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.41D-05 Max=5.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.01D-06 Max=6.15D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.32D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.87D-07 Max=6.12D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-07 Max=2.31D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.00D-08 Max=2.95D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.83D-09 Max=6.20D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.22D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.13D-10 Max=2.47D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.58D-11 Max=4.66D-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 -0.000536660 0.000246005 -0.000393830 2 6 0.001931075 -0.000332128 -0.000337180 3 6 -0.000370172 -0.000110516 -0.000256700 4 1 -0.000074340 0.000053053 0.000047654 5 1 -0.000066698 -0.000063580 -0.000079790 6 1 -0.000005859 -0.000031956 0.000111021 7 6 0.000017286 0.000053149 0.001215785 8 6 0.000186028 -0.001519045 -0.000058285 9 1 -0.000153962 0.001267442 -0.001148581 10 1 -0.000777554 -0.000558005 -0.000012365 11 1 -0.000692929 0.000398875 0.001126626 12 1 -0.000104434 0.000767287 -0.000069892 13 1 0.000593759 0.000135441 0.000034162 14 1 -0.000124661 -0.000128323 0.000210233 15 1 0.000179121 -0.000177698 -0.000388860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001931075 RMS 0.000588389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871011 RMS 0.000532064 Search for a local minimum. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -2.64D-04 DEPred=-1.99D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.5094D+00 6.2776D-01 Trust test= 1.33D+00 RLast= 2.09D-01 DXMaxT set to 8.98D-01 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00720 0.00725 0.01360 0.01715 Eigenvalues --- 0.03033 0.06932 0.07097 0.07251 0.07306 Eigenvalues --- 0.07353 0.07423 0.13763 0.15983 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16081 Eigenvalues --- 0.16121 0.16292 0.23193 0.24964 0.29304 Eigenvalues --- 0.30443 0.30924 0.31758 0.31979 0.32016 Eigenvalues --- 0.34137 0.34150 0.34273 0.34343 0.34457 Eigenvalues --- 0.34620 0.34945 0.39943 0.61607 RFO step: Lambda=-7.95769755D-05 EMin= 4.80588546D-04 Quartic linear search produced a step of 0.54861. Iteration 1 RMS(Cart)= 0.04932636 RMS(Int)= 0.00237136 Iteration 2 RMS(Cart)= 0.00247748 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00001984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84054 0.00053 0.00092 0.00023 0.00114 2.84168 R2 2.05945 -0.00056 -0.00117 -0.00012 -0.00129 2.05816 R3 2.06970 -0.00024 -0.00030 -0.00039 -0.00069 2.06901 R4 2.06814 0.00034 0.00040 0.00046 0.00086 2.06900 R5 2.84624 -0.00055 -0.00057 -0.00028 -0.00085 2.84539 R6 2.53516 0.00187 0.00209 0.00060 0.00269 2.53785 R7 2.06253 0.00006 0.00010 0.00002 0.00012 2.06265 R8 2.06915 0.00003 -0.00009 0.00018 0.00009 2.06924 R9 2.06942 -0.00006 0.00001 -0.00015 -0.00014 2.06928 R10 2.83326 0.00139 -0.00001 0.00158 0.00156 2.83482 R11 2.05891 -0.00003 0.00023 0.00011 0.00033 2.05924 R12 2.06984 -0.00135 -0.00131 -0.00135 -0.00265 2.06719 R13 2.06805 -0.00017 -0.00016 -0.00045 -0.00061 2.06744 R14 2.06179 -0.00114 -0.00256 -0.00083 -0.00338 2.05840 A1 1.97699 0.00028 0.00366 -0.00059 0.00307 1.98006 A2 1.92630 -0.00037 -0.00135 -0.00127 -0.00262 1.92369 A3 1.91843 0.00047 -0.00020 0.00193 0.00173 1.92016 A4 1.88635 -0.00010 0.00044 0.00008 0.00052 1.88687 A5 1.88796 -0.00020 -0.00227 -0.00011 -0.00239 1.88557 A6 1.86388 -0.00011 -0.00052 -0.00001 -0.00053 1.86335 A7 1.99664 -0.00007 -0.00288 0.00121 -0.00167 1.99497 A8 2.17858 0.00045 0.00638 -0.00230 0.00409 2.18266 A9 2.10797 -0.00037 -0.00350 0.00108 -0.00242 2.10555 A10 1.94982 -0.00010 -0.00010 -0.00022 -0.00032 1.94950 A11 1.93405 -0.00016 -0.00112 0.00019 -0.00092 1.93313 A12 1.93012 0.00015 0.00095 -0.00016 0.00079 1.93091 A13 1.89124 0.00012 0.00036 0.00020 0.00055 1.89179 A14 1.89157 -0.00004 -0.00029 -0.00015 -0.00044 1.89113 A15 1.86428 0.00004 0.00022 0.00015 0.00038 1.86465 A16 2.23136 0.00051 0.00764 -0.00164 0.00600 2.23736 A17 2.03747 -0.00013 -0.00201 0.00130 -0.00071 2.03676 A18 2.01434 -0.00037 -0.00563 0.00036 -0.00527 2.00907 A19 1.92134 0.00112 0.00373 0.00511 0.00879 1.93013 A20 1.92761 0.00077 -0.00053 0.00035 -0.00018 1.92743 A21 1.96306 0.00074 0.00602 0.00154 0.00751 1.97057 A22 1.87497 -0.00114 -0.00576 -0.00396 -0.00971 1.86525 A23 1.88677 -0.00088 -0.00076 -0.00152 -0.00239 1.88438 A24 1.88738 -0.00076 -0.00327 -0.00193 -0.00520 1.88218 D1 3.12603 0.00020 -0.00134 -0.00077 -0.00211 3.12392 D2 -0.01278 0.00014 -0.00142 0.00118 -0.00024 -0.01301 D3 -1.03943 0.00000 0.00080 -0.00201 -0.00122 -1.04065 D4 2.10494 -0.00006 0.00072 -0.00006 0.00066 2.10560 D5 1.01196 -0.00007 -0.00077 -0.00162 -0.00239 1.00957 D6 -2.12685 -0.00013 -0.00086 0.00034 -0.00052 -2.12736 D7 -3.14005 -0.00001 -0.00020 0.00160 0.00140 -3.13866 D8 -1.02928 -0.00005 -0.00059 0.00183 0.00124 -1.02803 D9 1.03465 0.00000 -0.00041 0.00204 0.00163 1.03627 D10 -0.00112 0.00004 -0.00010 -0.00028 -0.00038 -0.00150 D11 2.10966 0.00001 -0.00049 -0.00004 -0.00053 2.10913 D12 -2.10961 0.00006 -0.00032 0.00017 -0.00015 -2.10975 D13 -0.01913 0.00041 0.00121 0.00835 0.00956 -0.00957 D14 3.12866 0.00049 0.00136 0.00428 0.00564 3.13430 D15 3.12541 0.00035 0.00112 0.01043 0.01155 3.13696 D16 -0.00998 0.00043 0.00127 0.00635 0.00762 -0.00236 D17 2.26803 0.00004 -0.04264 -0.07898 -0.12158 2.14646 D18 -1.94754 -0.00019 -0.04773 -0.08047 -0.12821 -2.07575 D19 0.16284 -0.00011 -0.04818 -0.08164 -0.12986 0.03298 D20 -0.87969 -0.00004 -0.04278 -0.07495 -0.11769 -0.99738 D21 1.18792 -0.00027 -0.04788 -0.07644 -0.12432 1.06360 D22 -2.98488 -0.00019 -0.04833 -0.07760 -0.12597 -3.11086 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.210626 0.001800 NO RMS Displacement 0.049351 0.001200 NO Predicted change in Energy=-9.594882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043424 -0.127497 -0.023517 2 6 0 -0.010154 0.005024 1.473429 3 6 0 1.338906 0.036905 2.141409 4 1 0 1.250431 0.130854 3.225263 5 1 0 1.903969 -0.874175 1.918582 6 1 0 1.933689 0.877867 1.769823 7 6 0 -1.136141 0.086113 2.200857 8 6 0 -2.555923 0.076380 1.716614 9 1 0 -3.117088 -0.736539 2.186609 10 1 0 -3.058996 1.008752 1.989607 11 1 0 -2.634702 -0.041503 0.636622 12 1 0 -1.016367 0.172158 3.280533 13 1 0 -0.939683 -0.166728 -0.490600 14 1 0 0.593515 0.713358 -0.458390 15 1 0 0.586620 -1.037010 -0.300032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503755 0.000000 3 C 2.528281 1.505715 0.000000 4 H 3.475368 2.161904 1.091510 0.000000 5 H 2.791219 2.152910 1.094995 1.773305 0.000000 6 H 2.792835 2.151332 1.095016 1.772899 1.758597 7 C 2.526825 1.342972 2.476251 2.597525 3.200641 8 C 3.134681 2.558353 3.918125 4.094792 4.564535 9 H 3.904411 3.272855 4.522847 4.572351 5.030089 10 H 3.868945 3.251053 4.506559 4.568229 5.308623 11 H 2.759626 2.755116 4.249717 4.671727 4.789186 12 H 3.482771 2.075096 2.619773 2.267848 3.387932 13 H 1.089130 2.179663 3.487249 4.323516 3.793547 14 H 1.094875 2.144313 2.787858 3.786839 3.144447 15 H 1.094868 2.141760 2.771256 3.772566 2.585376 6 7 8 9 10 6 H 0.000000 7 C 3.199457 0.000000 8 C 4.560902 1.500122 0.000000 9 H 5.318869 2.145019 1.093910 0.000000 10 H 4.999234 2.143189 1.094041 1.757335 0.000000 11 H 4.795789 2.169978 1.089259 1.765852 1.764548 12 H 3.388672 1.089701 2.196645 2.536815 2.557091 13 H 3.802231 2.710437 2.746475 3.497603 3.467660 14 H 2.605392 3.233689 3.880121 4.781923 4.406901 15 H 3.125004 3.237863 3.896418 4.471143 4.766351 11 12 13 14 15 11 H 0.000000 12 H 3.107238 0.000000 13 H 2.039461 3.787105 0.000000 14 H 3.491454 4.106599 1.768130 0.000000 15 H 3.499324 4.105130 1.767288 1.757530 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.628459 1.452578 -0.000819 2 6 0 0.448557 -0.040376 0.000842 3 6 0 1.736843 -0.819797 0.001190 4 1 0 1.557142 -1.896411 -0.000569 5 1 0 2.342351 -0.569164 -0.876053 6 1 0 2.337552 -0.571926 0.882534 7 6 0 -0.735151 -0.674723 -0.003160 8 6 0 -2.109579 -0.073648 0.001304 9 1 0 -2.685629 -0.424424 -0.859953 10 1 0 -2.658019 -0.381103 0.896631 11 1 0 -2.096189 1.015226 -0.024369 12 1 0 -0.706825 -1.764043 -0.008374 13 1 0 -0.311552 2.002363 -0.018710 14 1 0 1.189846 1.767055 0.885014 15 1 0 1.216552 1.758223 -0.872291 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0639148 3.5159799 2.5645085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4509011616 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.59D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004075 0.000714 0.002549 Ang= -0.56 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) = -195.202414959 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.70825528D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247711300 words. Actual scratch disk usage= 225267268 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 = 0.3220944276D-01 E2= -0.9015262801D-01 alpha-beta T2 = 0.2010191559D+00 E2= -0.5992423021D+00 beta-beta T2 = 0.3220944276D-01 E2= -0.9015262801D-01 ANorm= 0.1124916904D+01 E2 = -0.7795475581D+00 EUMP2 = -0.19598196251694D+03 IDoAtm=111111111111111 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=3.10D-03 Max=4.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=9.19D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-04 Max=3.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.27D-05 Max=7.71D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.43D-05 Max=5.87D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.05D-06 Max=6.24D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.33D-06 Max=4.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.89D-07 Max=6.17D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-07 Max=2.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.00D-08 Max=3.50D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-09 Max=6.77D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.10D-10 Max=3.37D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.42D-11 Max=5.38D-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 -0.000338740 -0.000018363 -0.000041741 2 6 0.000372989 -0.000487072 0.000073651 3 6 -0.000177356 0.000170764 -0.000064541 4 1 -0.000011879 -0.000002921 0.000001550 5 1 -0.000069742 -0.000007448 -0.000012706 6 1 0.000072280 -0.000013869 0.000029801 7 6 -0.000029908 -0.000084404 0.000456687 8 6 0.000174110 0.000164072 0.000003911 9 1 0.000064153 -0.000040702 -0.000144403 10 1 -0.000164526 -0.000008830 -0.000033044 11 1 0.000077605 -0.000095420 -0.000204718 12 1 0.000072791 0.000227480 -0.000144226 13 1 -0.000111517 0.000142173 0.000132412 14 1 0.000013047 0.000024900 0.000008771 15 1 0.000056694 0.000029640 -0.000061405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487072 RMS 0.000156164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998333 RMS 0.000237093 Search for a local minimum. Step number 8 out of a maximum of 70 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= -9.13D-05 DEPred=-9.59D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.5094D+00 9.1979D-01 Trust test= 9.51D-01 RLast= 3.07D-01 DXMaxT set to 9.20D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00058 0.00720 0.00725 0.01352 0.01711 Eigenvalues --- 0.02681 0.06869 0.07094 0.07258 0.07304 Eigenvalues --- 0.07328 0.07416 0.12512 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16004 0.16014 0.16079 Eigenvalues --- 0.16126 0.16381 0.23331 0.24933 0.28963 Eigenvalues --- 0.30457 0.30839 0.31867 0.31952 0.32234 Eigenvalues --- 0.34135 0.34147 0.34275 0.34343 0.34574 Eigenvalues --- 0.34623 0.34945 0.43065 0.63319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.18124371D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05450 -0.05450 Iteration 1 RMS(Cart)= 0.00458584 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84168 -0.00007 0.00006 0.00017 0.00023 2.84192 R2 2.05816 0.00004 -0.00007 -0.00021 -0.00028 2.05788 R3 2.06901 0.00002 -0.00004 0.00004 0.00001 2.06902 R4 2.06900 0.00002 0.00005 0.00010 0.00014 2.06914 R5 2.84539 -0.00018 -0.00005 -0.00078 -0.00083 2.84456 R6 2.53785 -0.00019 0.00015 0.00030 0.00044 2.53829 R7 2.06265 0.00000 0.00001 0.00004 0.00004 2.06270 R8 2.06924 -0.00003 0.00000 -0.00010 -0.00009 2.06915 R9 2.06928 0.00002 -0.00001 0.00005 0.00004 2.06932 R10 2.83482 -0.00002 0.00009 0.00062 0.00070 2.83552 R11 2.05924 -0.00012 0.00002 -0.00032 -0.00030 2.05893 R12 2.06719 -0.00006 -0.00014 -0.00040 -0.00054 2.06665 R13 2.06744 0.00006 -0.00003 0.00000 -0.00004 2.06740 R14 2.05840 0.00021 -0.00018 0.00009 -0.00010 2.05830 A1 1.98006 -0.00027 0.00017 -0.00090 -0.00074 1.97932 A2 1.92369 -0.00003 -0.00014 -0.00063 -0.00077 1.92291 A3 1.92016 0.00017 0.00009 0.00141 0.00150 1.92166 A4 1.88687 0.00006 0.00003 -0.00023 -0.00020 1.88667 A5 1.88557 0.00012 -0.00013 0.00064 0.00051 1.88608 A6 1.86335 -0.00004 -0.00003 -0.00026 -0.00029 1.86306 A7 1.99497 0.00055 -0.00009 0.00151 0.00141 1.99638 A8 2.18266 -0.00091 0.00022 -0.00212 -0.00190 2.18077 A9 2.10555 0.00035 -0.00013 0.00063 0.00049 2.10604 A10 1.94950 -0.00002 -0.00002 -0.00026 -0.00028 1.94922 A11 1.93313 -0.00012 -0.00005 -0.00092 -0.00097 1.93216 A12 1.93091 0.00014 0.00004 0.00107 0.00111 1.93202 A13 1.89179 0.00003 0.00003 -0.00004 -0.00001 1.89179 A14 1.89113 -0.00003 -0.00002 0.00006 0.00004 1.89117 A15 1.86465 0.00000 0.00002 0.00010 0.00012 1.86477 A16 2.23736 -0.00100 0.00033 -0.00284 -0.00251 2.23485 A17 2.03676 0.00042 -0.00004 0.00102 0.00098 2.03774 A18 2.00907 0.00058 -0.00029 0.00181 0.00153 2.01059 A19 1.93013 -0.00002 0.00048 0.00059 0.00107 1.93119 A20 1.92743 0.00030 -0.00001 0.00228 0.00227 1.92971 A21 1.97057 -0.00021 0.00041 -0.00057 -0.00016 1.97041 A22 1.86525 -0.00003 -0.00053 -0.00048 -0.00101 1.86424 A23 1.88438 -0.00003 -0.00013 -0.00147 -0.00160 1.88278 A24 1.88218 0.00000 -0.00028 -0.00046 -0.00074 1.88144 D1 3.12392 0.00014 -0.00012 0.00617 0.00606 3.12998 D2 -0.01301 0.00005 -0.00001 0.00052 0.00051 -0.01250 D3 -1.04065 0.00001 -0.00007 0.00479 0.00472 -1.03593 D4 2.10560 -0.00008 0.00004 -0.00087 -0.00083 2.10477 D5 1.00957 0.00005 -0.00013 0.00494 0.00481 1.01438 D6 -2.12736 -0.00004 -0.00003 -0.00071 -0.00074 -2.12810 D7 -3.13866 -0.00002 0.00008 -0.00343 -0.00336 3.14117 D8 -1.02803 -0.00007 0.00007 -0.00429 -0.00422 -1.03226 D9 1.03627 -0.00006 0.00009 -0.00407 -0.00398 1.03229 D10 -0.00150 0.00007 -0.00002 0.00194 0.00192 0.00042 D11 2.10913 0.00001 -0.00003 0.00108 0.00105 2.11018 D12 -2.10975 0.00002 -0.00001 0.00130 0.00130 -2.10846 D13 -0.00957 0.00016 0.00052 0.00688 0.00740 -0.00217 D14 3.13430 0.00019 0.00031 0.00764 0.00794 -3.14095 D15 3.13696 0.00006 0.00063 0.00089 0.00153 3.13848 D16 -0.00236 0.00010 0.00042 0.00165 0.00207 -0.00029 D17 2.14646 -0.00013 -0.00663 -0.00350 -0.01013 2.13633 D18 -2.07575 0.00001 -0.00699 -0.00230 -0.00929 -2.08503 D19 0.03298 0.00007 -0.00708 -0.00165 -0.00872 0.02426 D20 -0.99738 -0.00016 -0.00641 -0.00425 -0.01066 -1.00804 D21 1.06360 -0.00003 -0.00677 -0.00305 -0.00982 1.05378 D22 -3.11086 0.00004 -0.00686 -0.00239 -0.00926 -3.12011 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.014842 0.001800 NO RMS Displacement 0.004586 0.001200 NO Predicted change in Energy=-7.717503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041154 -0.127760 -0.022235 2 6 0 -0.009186 0.003222 1.475082 3 6 0 1.340021 0.036488 2.141713 4 1 0 1.252112 0.132661 3.225440 5 1 0 1.903743 -0.875741 1.920443 6 1 0 1.935654 0.876019 1.768191 7 6 0 -1.135105 0.087962 2.202634 8 6 0 -2.554200 0.075398 1.715299 9 1 0 -3.114264 -0.741053 2.179785 10 1 0 -3.062935 1.004293 1.989575 11 1 0 -2.630213 -0.039326 0.634821 12 1 0 -1.016007 0.180012 3.281726 13 1 0 -0.943151 -0.161795 -0.486849 14 1 0 0.593341 0.712090 -0.456401 15 1 0 0.580534 -1.038511 -0.302418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503878 0.000000 3 C 2.529170 1.505278 0.000000 4 H 3.475864 2.161338 1.091532 0.000000 5 H 2.793333 2.151794 1.094945 1.773278 0.000000 6 H 2.793265 2.151764 1.095039 1.772960 1.758654 7 C 2.525898 1.343207 2.476410 2.597486 3.200461 8 C 3.129882 2.557344 3.917691 4.095341 4.562894 9 H 3.896368 3.269872 4.521800 4.574059 5.026509 10 H 3.868370 3.254570 4.510633 4.572388 5.311044 11 H 2.752407 2.752750 4.247261 4.670475 4.786352 12 H 3.482596 2.075791 2.621278 2.269312 3.390081 13 H 1.088982 2.179150 3.487338 4.322843 3.795995 14 H 1.094878 2.143866 2.786425 3.784928 3.144479 15 H 1.094944 2.143009 2.776008 3.777360 2.592005 6 7 8 9 10 6 H 0.000000 7 C 3.199896 0.000000 8 C 4.560984 1.500495 0.000000 9 H 5.318459 2.145894 1.093623 0.000000 10 H 5.005133 2.145131 1.094022 1.756430 0.000000 11 H 4.792653 2.170158 1.089207 1.764551 1.764014 12 H 3.389324 1.089540 2.197880 2.542700 2.557148 13 H 3.801287 2.707866 2.738831 3.487149 3.462068 14 H 2.603361 3.232264 3.876684 4.775714 4.408689 15 H 3.128770 3.238463 3.890827 4.461093 4.764572 11 12 13 14 15 11 H 0.000000 12 H 3.108034 0.000000 13 H 2.029611 3.784745 0.000000 14 H 3.485211 4.104474 1.767883 0.000000 15 H 3.490800 4.108508 1.767559 1.757407 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.623204 1.453109 -0.000116 2 6 0 0.449220 -0.040671 -0.000836 3 6 0 1.739120 -0.816568 0.000651 4 1 0 1.561869 -1.893612 0.000491 5 1 0 2.342807 -0.565678 -0.877712 6 1 0 2.340364 -0.566155 0.880940 7 6 0 -0.733385 -0.677578 -0.001660 8 6 0 -2.107884 -0.075720 0.000520 9 1 0 -2.681611 -0.421349 -0.863997 10 1 0 -2.661484 -0.385189 0.891946 11 1 0 -2.093735 1.013177 -0.021278 12 1 0 -0.703892 -1.766719 -0.001484 13 1 0 -0.319322 1.998421 -0.012816 14 1 0 1.186024 1.767291 0.884916 15 1 0 1.207332 1.764377 -0.872359 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0646221 3.5186616 2.5659571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4700144397 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000215 -0.000003 -0.000936 Ang= -0.11 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) = -195.202397532 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.78102283D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247735120 words. Actual scratch disk usage= 225356112 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 = 0.3221304155D-01 E2= -0.9015984151D-01 alpha-beta T2 = 0.2010272064D+00 E2= -0.5992548742D+00 beta-beta T2 = 0.3221304155D-01 E2= -0.9015984151D-01 ANorm= 0.1124923682D+01 E2 = -0.7795745572D+00 EUMP2 = -0.19598197208892D+03 IDoAtm=111111111111111 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=3.10D-03 Max=4.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=9.18D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-04 Max=3.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.28D-05 Max=7.90D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.44D-05 Max=5.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.07D-06 Max=6.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=4.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.90D-07 Max=6.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=2.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.01D-08 Max=3.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.86D-09 Max=6.94D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.10D-10 Max=3.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.40D-11 Max=5.48D-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 -0.000082694 -0.000168546 0.000041389 2 6 -0.000065879 0.000006264 0.000010142 3 6 -0.000055472 0.000060745 0.000001520 4 1 0.000007563 -0.000021138 -0.000005356 5 1 0.000027137 -0.000016701 0.000020393 6 1 0.000008077 -0.000025539 -0.000006348 7 6 -0.000146764 -0.000037118 0.000007879 8 6 0.000114353 0.000258375 0.000026003 9 1 0.000058601 -0.000234717 0.000066620 10 1 0.000013295 0.000076191 0.000040500 11 1 0.000123202 -0.000070078 -0.000201788 12 1 0.000046464 0.000028129 -0.000052997 13 1 -0.000085214 0.000074146 0.000046114 14 1 0.000020852 0.000031801 0.000020175 15 1 0.000016479 0.000038185 -0.000014246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258375 RMS 0.000083032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362180 RMS 0.000110272 Search for a local minimum. Step number 9 out of a maximum of 70 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= -9.57D-06 DEPred=-7.72D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 1.5469D+00 8.7671D-02 Trust test= 1.24D+00 RLast= 2.92D-02 DXMaxT set to 9.20D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00049 0.00706 0.00722 0.01387 0.01762 Eigenvalues --- 0.02792 0.06783 0.06907 0.07109 0.07259 Eigenvalues --- 0.07305 0.07413 0.14552 0.15827 0.15996 Eigenvalues --- 0.15999 0.16000 0.16005 0.16022 0.16120 Eigenvalues --- 0.16278 0.16442 0.23026 0.24889 0.29163 Eigenvalues --- 0.30456 0.31217 0.31886 0.31937 0.32208 Eigenvalues --- 0.34140 0.34158 0.34274 0.34358 0.34464 Eigenvalues --- 0.34622 0.34923 0.39392 0.62257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.43188461D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27945 -0.22943 -0.05002 Iteration 1 RMS(Cart)= 0.01519847 RMS(Int)= 0.00022933 Iteration 2 RMS(Cart)= 0.00023769 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84192 -0.00010 0.00012 -0.00015 -0.00003 2.84189 R2 2.05788 0.00006 -0.00014 0.00008 -0.00006 2.05782 R3 2.06902 0.00003 -0.00003 0.00018 0.00015 2.06917 R4 2.06914 -0.00002 0.00008 -0.00020 -0.00012 2.06902 R5 2.84456 -0.00001 -0.00027 0.00009 -0.00018 2.84438 R6 2.53829 -0.00024 0.00026 -0.00040 -0.00014 2.53815 R7 2.06270 -0.00001 0.00002 -0.00003 -0.00002 2.06268 R8 2.06915 0.00002 -0.00002 0.00005 0.00003 2.06918 R9 2.06932 -0.00001 0.00001 -0.00002 -0.00002 2.06930 R10 2.83552 -0.00027 0.00028 -0.00122 -0.00094 2.83458 R11 2.05893 -0.00005 -0.00007 -0.00009 -0.00016 2.05877 R12 2.06665 0.00017 -0.00028 0.00132 0.00103 2.06768 R13 2.06740 0.00007 -0.00004 0.00008 0.00004 2.06744 R14 2.05830 0.00020 -0.00020 0.00067 0.00047 2.05877 A1 1.97932 -0.00012 -0.00005 -0.00032 -0.00037 1.97895 A2 1.92291 -0.00005 -0.00035 -0.00027 -0.00061 1.92230 A3 1.92166 0.00008 0.00051 0.00023 0.00073 1.92239 A4 1.88667 0.00004 -0.00003 -0.00005 -0.00008 1.88659 A5 1.88608 0.00007 0.00002 0.00052 0.00054 1.88662 A6 1.86306 -0.00001 -0.00011 -0.00009 -0.00020 1.86286 A7 1.99638 0.00019 0.00031 0.00003 0.00034 1.99672 A8 2.18077 -0.00031 -0.00033 0.00000 -0.00033 2.18044 A9 2.10604 0.00013 0.00002 -0.00002 -0.00001 2.10603 A10 1.94922 0.00000 -0.00009 0.00004 -0.00005 1.94917 A11 1.93216 0.00003 -0.00032 0.00030 -0.00001 1.93215 A12 1.93202 0.00001 0.00035 -0.00010 0.00025 1.93227 A13 1.89179 -0.00003 0.00003 -0.00034 -0.00031 1.89148 A14 1.89117 0.00001 -0.00001 0.00023 0.00022 1.89139 A15 1.86477 -0.00002 0.00005 -0.00016 -0.00010 1.86467 A16 2.23485 -0.00036 -0.00040 -0.00018 -0.00058 2.23427 A17 2.03774 0.00013 0.00024 -0.00023 0.00001 2.03775 A18 2.01059 0.00023 0.00016 0.00041 0.00057 2.01117 A19 1.93119 -0.00018 0.00074 -0.00186 -0.00112 1.93007 A20 1.92971 0.00002 0.00063 -0.00068 -0.00005 1.92966 A21 1.97041 -0.00017 0.00033 -0.00132 -0.00099 1.96942 A22 1.86424 0.00014 -0.00077 0.00201 0.00124 1.86548 A23 1.88278 0.00010 -0.00057 0.00045 -0.00012 1.88265 A24 1.88144 0.00011 -0.00047 0.00168 0.00122 1.88266 D1 3.12998 0.00005 0.00159 0.00162 0.00320 3.13318 D2 -0.01250 0.00005 0.00013 0.00253 0.00266 -0.00984 D3 -1.03593 -0.00001 0.00126 0.00114 0.00240 -1.03354 D4 2.10477 -0.00001 -0.00020 0.00205 0.00185 2.10662 D5 1.01438 0.00000 0.00122 0.00100 0.00223 1.01661 D6 -2.12810 -0.00001 -0.00023 0.00191 0.00168 -2.12642 D7 3.14117 0.00001 -0.00087 -0.00023 -0.00110 3.14007 D8 -1.03226 -0.00001 -0.00112 -0.00042 -0.00154 -1.03380 D9 1.03229 -0.00001 -0.00103 -0.00049 -0.00152 1.03077 D10 0.00042 0.00001 0.00052 -0.00110 -0.00058 -0.00016 D11 2.11018 -0.00001 0.00027 -0.00129 -0.00102 2.10916 D12 -2.10846 -0.00001 0.00036 -0.00136 -0.00100 -2.10946 D13 -0.00217 0.00003 0.00255 0.00057 0.00311 0.00094 D14 -3.14095 0.00001 0.00250 -0.00289 -0.00039 -3.14134 D15 3.13848 0.00003 0.00100 0.00153 0.00253 3.14102 D16 -0.00029 0.00001 0.00096 -0.00193 -0.00097 -0.00126 D17 2.13633 -0.00009 -0.00891 -0.03134 -0.04025 2.09609 D18 -2.08503 -0.00002 -0.00901 -0.03043 -0.03944 -2.12448 D19 0.02426 0.00003 -0.00893 -0.02966 -0.03860 -0.01434 D20 -1.00804 -0.00008 -0.00887 -0.02792 -0.03679 -1.04483 D21 1.05378 0.00000 -0.00896 -0.02702 -0.03598 1.01780 D22 -3.12011 0.00004 -0.00889 -0.02625 -0.03514 3.12793 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.063669 0.001800 NO RMS Displacement 0.015202 0.001200 NO Predicted change in Energy=-3.861861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040253 -0.133354 -0.021530 2 6 0 -0.009370 0.003848 1.475237 3 6 0 1.339812 0.038161 2.141648 4 1 0 1.252025 0.140020 3.224858 5 1 0 1.901760 -0.876382 1.925395 6 1 0 1.937267 0.874400 1.763706 7 6 0 -1.135078 0.093594 2.202375 8 6 0 -2.553514 0.077850 1.714747 9 1 0 -3.102085 -0.760729 2.154134 10 1 0 -3.073966 0.991401 2.017217 11 1 0 -2.627205 -0.005633 0.630997 12 1 0 -1.015853 0.189468 3.281035 13 1 0 -0.944380 -0.164808 -0.485556 14 1 0 0.595593 0.703018 -0.458578 15 1 0 0.576242 -1.046895 -0.298879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503861 0.000000 3 C 2.529350 1.505182 0.000000 4 H 3.475940 2.161211 1.091524 0.000000 5 H 2.794246 2.151711 1.094961 1.773085 0.000000 6 H 2.793081 2.151853 1.095029 1.773086 1.758591 7 C 2.525601 1.343132 2.476256 2.597284 3.199993 8 C 3.128400 2.556464 3.916862 4.094682 4.561183 9 H 3.873164 3.257356 4.513184 4.573408 5.010405 10 H 3.888434 3.265081 4.517254 4.571372 5.315532 11 H 2.749079 2.750616 4.245140 4.668806 4.790113 12 H 3.482314 2.075662 2.621118 2.269112 3.389139 13 H 1.088949 2.178853 3.487253 4.322532 3.797306 14 H 1.094958 2.143469 2.785152 3.783592 3.143867 15 H 1.094881 2.143476 2.777870 3.779176 2.594892 6 7 8 9 10 6 H 0.000000 7 C 3.200217 0.000000 8 C 4.561140 1.499996 0.000000 9 H 5.312358 2.145067 1.094170 0.000000 10 H 5.019005 2.144674 1.094045 1.757697 0.000000 11 H 4.784547 2.169221 1.089456 1.765114 1.765015 12 H 3.390035 1.089456 2.197753 2.554436 2.544830 13 H 3.800398 2.707049 2.736700 3.461037 3.483652 14 H 2.601540 3.232227 3.876990 4.758323 4.436033 15 H 3.130179 3.238148 3.887816 4.430491 4.779432 11 12 13 14 15 11 H 0.000000 12 H 3.107607 0.000000 13 H 2.025815 3.783891 0.000000 14 H 3.475023 4.104290 1.767870 0.000000 15 H 3.494419 4.108424 1.767828 1.757291 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.622002 1.453223 -0.000036 2 6 0 0.449110 -0.040666 -0.000564 3 6 0 1.739234 -0.816007 0.000127 4 1 0 1.562351 -1.893103 0.001255 5 1 0 2.341553 -0.566074 -0.879466 6 1 0 2.341827 -0.564345 0.879124 7 6 0 -0.733174 -0.678011 0.000011 8 6 0 -2.107109 -0.076105 0.000154 9 1 0 -2.665843 -0.392566 -0.885778 10 1 0 -2.674948 -0.414939 0.871753 11 1 0 -2.091588 1.013151 0.014122 12 1 0 -0.703257 -1.767056 -0.000241 13 1 0 -0.321139 1.997481 -0.008955 14 1 0 1.187354 1.767003 0.883622 15 1 0 1.203313 1.765844 -0.873596 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0644969 3.5206441 2.5670477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4904399088 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001185 0.000203 -0.000172 Ang= -0.14 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) = -195.202387682 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.78542057D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247758940 words. Actual scratch disk usage= 225379932 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 = 0.3221343917D-01 E2= -0.9016391060D-01 alpha-beta T2 = 0.2010229581D+00 E2= -0.5992589086D+00 beta-beta T2 = 0.3221343917D-01 E2= -0.9016391060D-01 ANorm= 0.1124922147D+01 E2 = -0.7795867298D+00 EUMP2 = -0.19598197441182D+03 IDoAtm=111111111111111 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=3.10D-03 Max=4.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=9.17D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-04 Max=3.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.28D-05 Max=8.23D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.44D-05 Max=5.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.07D-06 Max=6.26D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=5.08D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.90D-07 Max=6.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=2.88D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.01D-08 Max=3.76D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.86D-09 Max=7.27D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.09D-10 Max=3.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.39D-11 Max=5.49D-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 -0.000013212 0.000053731 0.000040016 2 6 -0.000002898 0.000075326 -0.000023204 3 6 0.000004798 -0.000000398 0.000005724 4 1 0.000008009 0.000001709 -0.000000150 5 1 0.000029046 -0.000014468 0.000006005 6 1 -0.000004559 -0.000010708 0.000000564 7 6 0.000079346 -0.000018702 0.000038414 8 6 -0.000119270 -0.000058993 -0.000004727 9 1 0.000011536 0.000083348 -0.000035349 10 1 0.000026519 -0.000056166 -0.000051315 11 1 0.000007497 0.000007664 -0.000003652 12 1 0.000032502 -0.000017332 0.000010683 13 1 -0.000054800 -0.000015009 0.000000463 14 1 0.000014711 -0.000011741 0.000002275 15 1 -0.000019227 -0.000018261 0.000014253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119270 RMS 0.000036208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163476 RMS 0.000045794 Search for a local minimum. Step number 10 out of a maximum of 70 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 7 8 9 10 DE= -2.32D-06 DEPred=-3.86D-06 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 1.5469D+00 2.7850D-01 Trust test= 6.01D-01 RLast= 9.28D-02 DXMaxT set to 9.20D-01 ITU= 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00081 0.00678 0.00722 0.01406 0.01769 Eigenvalues --- 0.02526 0.06751 0.06885 0.07105 0.07257 Eigenvalues --- 0.07304 0.07415 0.13763 0.15570 0.15997 Eigenvalues --- 0.16000 0.16002 0.16017 0.16041 0.16120 Eigenvalues --- 0.16313 0.16338 0.22716 0.24859 0.27789 Eigenvalues --- 0.30451 0.31040 0.31747 0.31956 0.32428 Eigenvalues --- 0.34142 0.34168 0.34270 0.34359 0.34445 Eigenvalues --- 0.34621 0.34936 0.37748 0.60897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.76384871D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72648 0.43944 -0.21406 0.04814 Iteration 1 RMS(Cart)= 0.00616024 RMS(Int)= 0.00003712 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84189 -0.00006 -0.00001 -0.00012 -0.00013 2.84176 R2 2.05782 0.00005 0.00003 0.00005 0.00008 2.05790 R3 2.06917 0.00000 -0.00001 -0.00002 -0.00003 2.06914 R4 2.06902 0.00000 0.00002 0.00002 0.00004 2.06906 R5 2.84438 0.00004 -0.00005 0.00008 0.00004 2.84442 R6 2.53815 -0.00006 -0.00002 0.00000 -0.00002 2.53813 R7 2.06268 0.00000 0.00001 0.00000 0.00000 2.06268 R8 2.06918 0.00003 -0.00003 0.00011 0.00008 2.06925 R9 2.06930 -0.00001 0.00002 -0.00006 -0.00004 2.06926 R10 2.83458 0.00010 0.00030 0.00010 0.00040 2.83498 R11 2.05877 0.00001 -0.00002 0.00002 0.00000 2.05877 R12 2.06768 -0.00008 -0.00024 -0.00013 -0.00038 2.06730 R13 2.06744 -0.00007 0.00001 -0.00012 -0.00011 2.06733 R14 2.05877 0.00000 0.00002 -0.00004 -0.00002 2.05875 A1 1.97895 -0.00003 -0.00017 -0.00003 -0.00020 1.97875 A2 1.92230 0.00002 0.00017 -0.00015 0.00002 1.92232 A3 1.92239 -0.00002 -0.00003 0.00007 0.00003 1.92242 A4 1.88659 0.00002 -0.00004 0.00008 0.00004 1.88663 A5 1.88662 0.00001 0.00005 0.00002 0.00007 1.88669 A6 1.86286 0.00001 0.00003 0.00003 0.00006 1.86292 A7 1.99672 0.00007 0.00022 0.00007 0.00030 1.99701 A8 2.18044 -0.00016 -0.00042 -0.00018 -0.00060 2.17983 A9 2.10603 0.00009 0.00020 0.00011 0.00031 2.10634 A10 1.94917 0.00001 -0.00002 0.00003 0.00001 1.94918 A11 1.93215 0.00003 -0.00011 0.00030 0.00019 1.93234 A12 1.93227 -0.00001 0.00008 -0.00014 -0.00006 1.93221 A13 1.89148 -0.00001 0.00006 -0.00010 -0.00005 1.89143 A14 1.89139 0.00000 -0.00003 -0.00001 -0.00004 1.89135 A15 1.86467 -0.00001 0.00003 -0.00009 -0.00006 1.86460 A16 2.23427 -0.00016 -0.00055 -0.00020 -0.00074 2.23352 A17 2.03775 0.00005 0.00019 -0.00006 0.00014 2.03789 A18 2.01117 0.00011 0.00035 0.00025 0.00061 2.01177 A19 1.93007 0.00005 0.00006 0.00011 0.00017 1.93024 A20 1.92966 0.00002 0.00040 0.00006 0.00046 1.93012 A21 1.96942 -0.00003 -0.00012 -0.00012 -0.00024 1.96918 A22 1.86548 -0.00002 -0.00004 0.00000 -0.00004 1.86544 A23 1.88265 0.00000 -0.00012 -0.00002 -0.00014 1.88252 A24 1.88266 -0.00002 -0.00021 -0.00002 -0.00023 1.88243 D1 3.13318 -0.00001 0.00023 0.00053 0.00076 3.13395 D2 -0.00984 0.00000 -0.00063 0.00211 0.00148 -0.00836 D3 -1.03354 0.00001 0.00019 0.00050 0.00069 -1.03285 D4 2.10662 0.00002 -0.00068 0.00208 0.00141 2.10803 D5 1.01661 0.00002 0.00030 0.00049 0.00079 1.01740 D6 -2.12642 0.00003 -0.00056 0.00206 0.00151 -2.12491 D7 3.14007 0.00000 -0.00032 0.00051 0.00019 3.14026 D8 -1.03380 0.00001 -0.00034 0.00061 0.00027 -1.03353 D9 1.03077 0.00001 -0.00032 0.00060 0.00027 1.03105 D10 -0.00016 -0.00001 0.00050 -0.00099 -0.00049 -0.00065 D11 2.10916 0.00000 0.00048 -0.00089 -0.00041 2.10875 D12 -2.10946 -0.00001 0.00050 -0.00090 -0.00041 -2.10986 D13 0.00094 0.00000 -0.00008 -0.00014 -0.00022 0.00072 D14 -3.14134 0.00000 0.00115 -0.00067 0.00048 -3.14086 D15 3.14102 0.00001 -0.00100 0.00153 0.00054 3.14155 D16 -0.00126 0.00001 0.00024 0.00100 0.00124 -0.00002 D17 2.09609 0.00001 0.01518 -0.00027 0.01491 2.11100 D18 -2.12448 0.00003 0.01542 -0.00017 0.01525 -2.10922 D19 -0.01434 0.00000 0.01536 -0.00023 0.01513 0.00079 D20 -1.04483 0.00001 0.01396 0.00026 0.01422 -1.03061 D21 1.01780 0.00003 0.01420 0.00036 0.01456 1.03236 D22 3.12793 0.00000 0.01414 0.00030 0.01444 -3.14082 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.028091 0.001800 NO RMS Displacement 0.006160 0.001200 NO Predicted change in Energy=-8.060675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039532 -0.130638 -0.021234 2 6 0 -0.009181 0.004251 1.475705 3 6 0 1.340222 0.037440 2.141769 4 1 0 1.252778 0.137447 3.225180 5 1 0 1.902327 -0.876653 1.923820 6 1 0 1.937459 0.874381 1.765104 7 6 0 -1.134897 0.092149 2.203039 8 6 0 -2.553184 0.076352 1.714328 9 1 0 -3.105721 -0.754174 2.163437 10 1 0 -3.070296 0.995721 2.004432 11 1 0 -2.626080 -0.020499 0.631647 12 1 0 -1.015813 0.186945 3.281811 13 1 0 -0.945502 -0.160498 -0.484614 14 1 0 0.595288 0.705964 -0.457278 15 1 0 0.574569 -1.044226 -0.300338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503794 0.000000 3 C 2.529550 1.505201 0.000000 4 H 3.476066 2.161236 1.091525 0.000000 5 H 2.794598 2.151897 1.095002 1.773090 0.000000 6 H 2.793420 2.151810 1.095006 1.773043 1.758564 7 C 2.525136 1.343123 2.476482 2.597655 3.200199 8 C 3.126851 2.556187 3.916993 4.095333 4.561106 9 H 3.879975 3.261403 4.515921 4.573707 5.015273 10 H 3.878536 3.260827 4.515511 4.573383 5.314063 11 H 2.746611 2.749765 4.244453 4.668715 4.786354 12 H 3.482057 2.075742 2.621631 2.269837 3.389826 13 H 1.088993 2.178690 3.487349 4.322473 3.797837 14 H 1.094944 2.143410 2.785120 3.783649 3.143670 15 H 1.094900 2.143454 2.778508 3.779628 2.595747 6 7 8 9 10 6 H 0.000000 7 C 3.200476 0.000000 8 C 4.561283 1.500209 0.000000 9 H 5.314558 2.145222 1.093970 0.000000 10 H 5.014939 2.145148 1.093986 1.757462 0.000000 11 H 4.786588 2.169237 1.089445 1.764856 1.764814 12 H 3.390395 1.089457 2.198351 2.550330 2.550827 13 H 3.800483 2.706138 2.734243 3.468598 3.470870 14 H 2.601686 3.232274 3.876230 4.764202 4.424984 15 H 3.131225 3.237363 3.885539 4.438340 4.770576 11 12 13 14 15 11 H 0.000000 12 H 3.107952 0.000000 13 H 2.022370 3.783070 0.000000 14 H 3.477171 4.104365 1.767919 0.000000 15 H 3.487230 4.108149 1.767922 1.757334 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.620177 1.453302 0.000015 2 6 0 0.449238 -0.040745 -0.000276 3 6 0 1.740158 -0.814796 -0.000028 4 1 0 1.564372 -1.892073 0.001101 5 1 0 2.342157 -0.564276 -0.879725 6 1 0 2.342677 -0.562599 0.878838 7 6 0 -0.732593 -0.678909 0.000070 8 6 0 -2.106695 -0.076852 -0.000053 9 1 0 -2.670591 -0.405176 -0.878116 10 1 0 -2.669726 -0.403136 0.879344 11 1 0 -2.090828 1.012476 -0.001273 12 1 0 -0.702068 -1.767938 0.000507 13 1 0 -0.323827 1.996166 -0.007814 14 1 0 1.186081 1.767860 0.883025 15 1 0 1.200042 1.766699 -0.874253 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0658339 3.5211886 2.5674623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4963967390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000498 -0.000117 -0.000340 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) = -195.202382497 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.78418340D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 247764895 words. Actual scratch disk usage= 225385887 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 = 0.3221421115D-01 E2= -0.9016567954D-01 alpha-beta T2 = 0.2010231111D+00 E2= -0.5992612897D+00 beta-beta T2 = 0.3221421115D-01 E2= -0.9016567954D-01 ANorm= 0.1124922901D+01 E2 = -0.7795926487D+00 EUMP2 = -0.19598197514537D+03 IDoAtm=111111111111111 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=3.10D-03 Max=4.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=9.17D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-04 Max=3.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.28D-05 Max=8.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.44D-05 Max=5.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.07D-06 Max=6.26D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=5.14D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.90D-07 Max=6.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.01D-08 Max=3.80D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.86D-09 Max=7.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.09D-10 Max=3.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.38D-11 Max=5.50D-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 0.000014629 0.000005754 0.000001854 2 6 -0.000013415 -0.000008042 -0.000007512 3 6 -0.000003102 0.000027420 -0.000002560 4 1 0.000000972 0.000000071 0.000001460 5 1 -0.000007999 0.000000122 -0.000000090 6 1 0.000009190 0.000000781 -0.000000748 7 6 -0.000016174 -0.000028330 -0.000012431 8 6 0.000003352 0.000014726 -0.000003006 9 1 0.000004756 -0.000006411 0.000013379 10 1 0.000000102 0.000002517 0.000002005 11 1 0.000000740 0.000007311 0.000009992 12 1 -0.000001838 -0.000007684 0.000005164 13 1 0.000010047 0.000003526 -0.000007362 14 1 0.000009334 -0.000006420 -0.000004082 15 1 -0.000010593 -0.000005341 0.000003937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028330 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057742 RMS 0.000013963 Search for a local minimum. Step number 11 out of a maximum of 70 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= -7.34D-07 DEPred=-8.06D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 3.63D-02 DXMaxT set to 9.20D-01 ITU= 0 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00083 0.00598 0.00721 0.01408 0.01792 Eigenvalues --- 0.02975 0.06870 0.06893 0.07122 0.07250 Eigenvalues --- 0.07303 0.07418 0.14794 0.15580 0.15995 Eigenvalues --- 0.15999 0.16000 0.16018 0.16035 0.16197 Eigenvalues --- 0.16361 0.16553 0.22979 0.24902 0.29976 Eigenvalues --- 0.30483 0.31404 0.31905 0.32032 0.33828 Eigenvalues --- 0.34141 0.34170 0.34271 0.34365 0.34617 Eigenvalues --- 0.34914 0.35108 0.39119 0.62218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.46049310D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80674 0.15441 0.04455 -0.01506 0.00935 Iteration 1 RMS(Cart)= 0.00055179 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84176 0.00001 0.00002 -0.00002 0.00000 2.84175 R2 2.05790 -0.00001 0.00000 0.00001 0.00000 2.05790 R3 2.06914 0.00000 0.00001 0.00000 0.00001 2.06915 R4 2.06906 0.00000 -0.00001 0.00000 -0.00001 2.06905 R5 2.84442 0.00000 0.00000 0.00001 0.00001 2.84443 R6 2.53813 0.00001 -0.00001 0.00001 0.00000 2.53813 R7 2.06268 0.00000 0.00000 0.00000 0.00000 2.06269 R8 2.06925 0.00000 -0.00002 0.00001 -0.00001 2.06925 R9 2.06926 0.00001 0.00001 0.00000 0.00001 2.06928 R10 2.83498 -0.00002 -0.00005 0.00002 -0.00003 2.83495 R11 2.05877 0.00000 0.00000 0.00001 0.00001 2.05879 R12 2.06730 0.00001 0.00005 -0.00004 0.00002 2.06732 R13 2.06733 0.00000 0.00003 -0.00004 -0.00001 2.06732 R14 2.05875 -0.00001 0.00002 -0.00003 -0.00001 2.05874 A1 1.97875 0.00002 0.00002 0.00003 0.00005 1.97880 A2 1.92232 0.00001 0.00004 0.00003 0.00007 1.92239 A3 1.92242 -0.00001 -0.00004 -0.00005 -0.00010 1.92233 A4 1.88663 -0.00001 -0.00001 0.00004 0.00003 1.88666 A5 1.88669 -0.00001 -0.00001 -0.00004 -0.00005 1.88664 A6 1.86292 0.00000 0.00000 0.00000 0.00000 1.86292 A7 1.99701 -0.00003 -0.00005 -0.00001 -0.00005 1.99696 A8 2.17983 0.00006 0.00008 0.00002 0.00010 2.17993 A9 2.10634 -0.00003 -0.00003 -0.00001 -0.00005 2.10629 A10 1.94918 0.00000 0.00000 0.00001 0.00002 1.94919 A11 1.93234 -0.00001 -0.00003 -0.00003 -0.00006 1.93228 A12 1.93221 0.00001 0.00000 0.00006 0.00007 1.93228 A13 1.89143 0.00000 0.00002 -0.00003 -0.00002 1.89141 A14 1.89135 0.00000 0.00000 0.00000 0.00001 1.89136 A15 1.86460 0.00000 0.00001 -0.00002 -0.00001 1.86459 A16 2.23352 0.00005 0.00010 -0.00001 0.00009 2.23361 A17 2.03789 -0.00002 -0.00002 -0.00004 -0.00005 2.03784 A18 2.01177 -0.00003 -0.00008 0.00005 -0.00004 2.01174 A19 1.93024 -0.00002 -0.00006 -0.00001 -0.00008 1.93016 A20 1.93012 0.00000 -0.00007 0.00005 -0.00002 1.93009 A21 1.96918 0.00001 0.00001 -0.00002 -0.00001 1.96918 A22 1.86544 0.00000 0.00004 -0.00002 0.00003 1.86547 A23 1.88252 0.00001 0.00004 0.00004 0.00009 1.88260 A24 1.88243 0.00000 0.00004 -0.00004 0.00000 1.88243 D1 3.13395 0.00000 -0.00022 0.00123 0.00101 3.13496 D2 -0.00836 0.00000 -0.00038 0.00138 0.00100 -0.00736 D3 -1.03285 0.00001 -0.00019 0.00132 0.00114 -1.03171 D4 2.10803 0.00001 -0.00035 0.00147 0.00112 2.10915 D5 1.01740 0.00001 -0.00019 0.00131 0.00112 1.01852 D6 -2.12491 0.00001 -0.00036 0.00146 0.00110 -2.12381 D7 3.14026 0.00000 -0.00003 -0.00021 -0.00023 3.14003 D8 -1.03353 0.00000 -0.00003 -0.00026 -0.00029 -1.03381 D9 1.03105 0.00000 -0.00003 -0.00027 -0.00030 1.03075 D10 -0.00065 0.00000 0.00013 -0.00035 -0.00022 -0.00087 D11 2.10875 0.00000 0.00013 -0.00040 -0.00027 2.10848 D12 -2.10986 0.00000 0.00013 -0.00041 -0.00028 -2.11015 D13 0.00072 -0.00001 -0.00013 -0.00024 -0.00036 0.00036 D14 -3.14086 -0.00001 -0.00009 -0.00018 -0.00027 -3.14113 D15 3.14155 -0.00001 -0.00030 -0.00008 -0.00038 3.14117 D16 -0.00002 -0.00001 -0.00026 -0.00003 -0.00029 -0.00031 D17 2.11100 0.00000 -0.00024 -0.00019 -0.00043 2.11057 D18 -2.10922 0.00000 -0.00027 -0.00019 -0.00046 -2.10968 D19 0.00079 0.00000 -0.00026 -0.00022 -0.00048 0.00031 D20 -1.03061 0.00000 -0.00028 -0.00024 -0.00052 -1.03113 D21 1.03236 0.00000 -0.00031 -0.00024 -0.00055 1.03181 D22 -3.14082 0.00000 -0.00030 -0.00027 -0.00057 -3.14139 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001784 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-5.476351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 -DE/DX = 0.0 ! ! R2 R(1,13) 1.089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5052 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3431 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,5) 1.095 -DE/DX = 0.0 ! ! R9 R(3,6) 1.095 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5002 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(8,9) 1.094 -DE/DX = 0.0 ! ! R13 R(8,10) 1.094 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.374 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.1406 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.1467 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.0959 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.0994 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.7377 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4204 -DE/DX = 0.0 ! ! A8 A(1,2,7) 124.8952 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 120.6844 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.6798 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.715 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.7077 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.371 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.3664 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.834 -DE/DX = 0.0 ! ! A16 A(2,7,8) 127.9714 -DE/DX = 0.0 ! ! A17 A(2,7,12) 116.7626 -DE/DX = 0.0 ! ! A18 A(8,7,12) 115.266 -DE/DX = 0.0 ! ! A19 A(7,8,9) 110.5946 -DE/DX = 0.0 ! ! A20 A(7,8,10) 110.5876 -DE/DX = 0.0 ! ! A21 A(7,8,11) 112.8259 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.882 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.8603 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.8554 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.5619 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -0.4792 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1778 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 120.7811 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 58.2927 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -121.7484 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9235 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -59.2168 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.0746 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -0.0373 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 120.8224 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -120.8862 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0413 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -179.9579 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 179.9978 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) -0.0014 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 120.9512 -DE/DX = 0.0 ! ! D18 D(2,7,8,10) -120.8495 -DE/DX = 0.0 ! ! D19 D(2,7,8,11) 0.0452 -DE/DX = 0.0 ! ! D20 D(12,7,8,9) -59.0495 -DE/DX = 0.0 ! ! D21 D(12,7,8,10) 59.1497 -DE/DX = 0.0 ! ! D22 D(12,7,8,11) -179.9555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039532 -0.130638 -0.021234 2 6 0 -0.009181 0.004251 1.475705 3 6 0 1.340222 0.037440 2.141769 4 1 0 1.252778 0.137447 3.225180 5 1 0 1.902327 -0.876653 1.923820 6 1 0 1.937459 0.874381 1.765104 7 6 0 -1.134897 0.092149 2.203039 8 6 0 -2.553184 0.076352 1.714328 9 1 0 -3.105721 -0.754174 2.163437 10 1 0 -3.070296 0.995721 2.004432 11 1 0 -2.626080 -0.020499 0.631647 12 1 0 -1.015813 0.186945 3.281811 13 1 0 -0.945502 -0.160498 -0.484614 14 1 0 0.595288 0.705964 -0.457278 15 1 0 0.574569 -1.044226 -0.300338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503794 0.000000 3 C 2.529550 1.505201 0.000000 4 H 3.476066 2.161236 1.091525 0.000000 5 H 2.794598 2.151897 1.095002 1.773090 0.000000 6 H 2.793420 2.151810 1.095006 1.773043 1.758564 7 C 2.525136 1.343123 2.476482 2.597655 3.200199 8 C 3.126851 2.556187 3.916993 4.095333 4.561106 9 H 3.879975 3.261403 4.515921 4.573707 5.015273 10 H 3.878536 3.260827 4.515511 4.573383 5.314063 11 H 2.746611 2.749765 4.244453 4.668715 4.786354 12 H 3.482057 2.075742 2.621631 2.269837 3.389826 13 H 1.088993 2.178690 3.487349 4.322473 3.797837 14 H 1.094944 2.143410 2.785120 3.783649 3.143670 15 H 1.094900 2.143454 2.778508 3.779628 2.595747 6 7 8 9 10 6 H 0.000000 7 C 3.200476 0.000000 8 C 4.561283 1.500209 0.000000 9 H 5.314558 2.145222 1.093970 0.000000 10 H 5.014939 2.145148 1.093986 1.757462 0.000000 11 H 4.786588 2.169237 1.089445 1.764856 1.764814 12 H 3.390395 1.089457 2.198351 2.550330 2.550827 13 H 3.800483 2.706138 2.734243 3.468598 3.470870 14 H 2.601686 3.232274 3.876230 4.764202 4.424984 15 H 3.131225 3.237363 3.885539 4.438340 4.770576 11 12 13 14 15 11 H 0.000000 12 H 3.107952 0.000000 13 H 2.022370 3.783070 0.000000 14 H 3.477171 4.104365 1.767919 0.000000 15 H 3.487230 4.108149 1.767922 1.757334 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.620177 1.453302 0.000015 2 6 0 0.449238 -0.040745 -0.000276 3 6 0 1.740158 -0.814796 -0.000028 4 1 0 1.564372 -1.892073 0.001101 5 1 0 2.342157 -0.564276 -0.879725 6 1 0 2.342677 -0.562599 0.878838 7 6 0 -0.732593 -0.678909 0.000070 8 6 0 -2.106695 -0.076852 -0.000053 9 1 0 -2.670591 -0.405176 -0.878116 10 1 0 -2.669726 -0.403136 0.879344 11 1 0 -2.090828 1.012476 -0.001273 12 1 0 -0.702068 -1.767938 0.000507 13 1 0 -0.323827 1.996166 -0.007814 14 1 0 1.186081 1.767860 0.883025 15 1 0 1.200042 1.766699 -0.874253 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0658339 3.5211886 2.5674623 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22907 -11.21621 -11.21577 -11.21464 -11.21461 Alpha occ. eigenvalues -- -1.09400 -0.99114 -0.93767 -0.86897 -0.70088 Alpha occ. eigenvalues -- -0.63030 -0.59412 -0.59073 -0.55554 -0.53274 Alpha occ. eigenvalues -- -0.53066 -0.51678 -0.50256 -0.46596 -0.32906 Alpha virt. eigenvalues -- 0.07020 0.08199 0.08746 0.09656 0.10191 Alpha virt. eigenvalues -- 0.11006 0.12457 0.13110 0.13431 0.14023 Alpha virt. eigenvalues -- 0.15272 0.16353 0.17268 0.19740 0.19852 Alpha virt. eigenvalues -- 0.20747 0.22329 0.22638 0.26098 0.27474 Alpha virt. eigenvalues -- 0.27574 0.29674 0.30446 0.31166 0.31814 Alpha virt. eigenvalues -- 0.33793 0.35096 0.35439 0.37107 0.38377 Alpha virt. eigenvalues -- 0.39944 0.40593 0.44557 0.48694 0.52342 Alpha virt. eigenvalues -- 0.54907 0.56051 0.57951 0.58923 0.61667 Alpha virt. eigenvalues -- 0.64020 0.65281 0.67449 0.70789 0.72929 Alpha virt. eigenvalues -- 0.73325 0.75734 0.78526 0.78992 0.80617 Alpha virt. eigenvalues -- 0.80726 0.82725 0.84317 0.84722 0.85247 Alpha virt. eigenvalues -- 0.85611 0.86027 0.89875 0.92151 0.93856 Alpha virt. eigenvalues -- 0.94865 0.96244 0.97647 1.01629 1.02031 Alpha virt. eigenvalues -- 1.06295 1.09147 1.12871 1.13449 1.17453 Alpha virt. eigenvalues -- 1.23622 1.24643 1.27602 1.28348 1.30331 Alpha virt. eigenvalues -- 1.36185 1.38951 1.40823 1.43243 1.43929 Alpha virt. eigenvalues -- 1.51055 1.52745 1.55592 1.57508 1.62306 Alpha virt. eigenvalues -- 1.62775 1.73111 1.74108 1.74125 1.74787 Alpha virt. eigenvalues -- 1.79917 1.89253 1.95793 1.98705 2.00562 Alpha virt. eigenvalues -- 2.07583 2.07827 2.11398 2.14224 2.20103 Alpha virt. eigenvalues -- 2.23175 2.23654 2.28408 2.46827 2.49819 Alpha virt. eigenvalues -- 2.52883 2.52987 2.55606 2.57719 2.58707 Alpha virt. eigenvalues -- 2.63842 2.63863 2.66679 2.67909 2.70752 Alpha virt. eigenvalues -- 2.72476 2.72818 2.73224 2.80618 2.86533 Alpha virt. eigenvalues -- 2.95303 2.98986 2.99933 3.00061 3.03558 Alpha virt. eigenvalues -- 3.05928 3.09737 3.13972 3.22331 3.23844 Alpha virt. eigenvalues -- 3.28243 3.42336 3.45102 3.46163 3.52012 Alpha virt. eigenvalues -- 3.55304 3.55579 3.58728 3.62965 3.66513 Alpha virt. eigenvalues -- 3.71022 3.72665 3.73239 3.79786 3.80744 Alpha virt. eigenvalues -- 3.84778 3.87225 3.87478 3.90313 3.91069 Alpha virt. eigenvalues -- 3.91968 3.97032 4.03015 4.03934 4.07640 Alpha virt. eigenvalues -- 4.18168 4.21440 4.23863 4.30015 4.44195 Alpha virt. eigenvalues -- 4.51520 4.59317 4.62479 4.65991 4.66148 Alpha virt. eigenvalues -- 4.70684 4.78764 4.90564 5.02219 5.36382 Alpha virt. eigenvalues -- 24.86224 25.12592 25.16324 25.29348 25.41792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.811990 0.297954 -0.382157 -0.005592 -0.003697 -0.002509 2 C 0.297954 5.096702 -0.135913 -0.106316 -0.017461 -0.016623 3 C -0.382157 -0.135913 5.750283 0.424803 0.412553 0.411185 4 H -0.005592 -0.106316 0.424803 0.554997 -0.025301 -0.025324 5 H -0.003697 -0.017461 0.412553 -0.025301 0.576261 -0.043091 6 H -0.002509 -0.016623 0.411185 -0.025324 -0.043091 0.576589 7 C -0.206271 0.263854 0.220140 0.061604 -0.020610 -0.021332 8 C 0.014350 0.084616 -0.189087 0.006890 0.001883 0.001903 9 H -0.006444 -0.032882 0.003814 -0.000038 0.000108 -0.000048 10 H -0.006699 -0.032777 0.003766 -0.000038 -0.000048 0.000108 11 H 0.005649 0.036581 0.000368 0.000021 -0.000015 -0.000016 12 H -0.007959 -0.039217 0.013282 0.003231 0.000292 0.000293 13 H 0.427234 -0.064120 0.003611 -0.000218 -0.000089 -0.000085 14 H 0.414327 -0.035956 -0.003202 -0.000044 -0.001342 0.004129 15 H 0.413919 -0.037443 -0.001929 -0.000034 0.004153 -0.001400 7 8 9 10 11 12 1 C -0.206271 0.014350 -0.006444 -0.006699 0.005649 -0.007959 2 C 0.263854 0.084616 -0.032882 -0.032777 0.036581 -0.039217 3 C 0.220140 -0.189087 0.003814 0.003766 0.000368 0.013282 4 H 0.061604 0.006890 -0.000038 -0.000038 0.000021 0.003231 5 H -0.020610 0.001883 0.000108 -0.000048 -0.000015 0.000292 6 H -0.021332 0.001903 -0.000048 0.000108 -0.000016 0.000293 7 C 5.443889 -0.016409 -0.022249 -0.022722 -0.081216 0.401470 8 C -0.016409 5.394985 0.435328 0.436104 0.413098 -0.030688 9 H -0.022249 0.435328 0.571516 -0.040149 -0.027298 -0.002400 10 H -0.022722 0.436104 -0.040149 0.571323 -0.027365 -0.002387 11 H -0.081216 0.413098 -0.027298 -0.027365 0.567025 0.005529 12 H 0.401470 -0.030688 -0.002400 -0.002387 0.005529 0.581301 13 H 0.020556 -0.007469 0.000082 0.000083 0.000923 -0.000079 14 H -0.001467 -0.000209 -0.000180 0.000349 0.000142 -0.000142 15 H -0.000602 -0.000446 0.000339 -0.000177 0.000155 -0.000140 13 14 15 1 C 0.427234 0.414327 0.413919 2 C -0.064120 -0.035956 -0.037443 3 C 0.003611 -0.003202 -0.001929 4 H -0.000218 -0.000044 -0.000034 5 H -0.000089 -0.001342 0.004153 6 H -0.000085 0.004129 -0.001400 7 C 0.020556 -0.001467 -0.000602 8 C -0.007469 -0.000209 -0.000446 9 H 0.000082 -0.000180 0.000339 10 H 0.000083 0.000349 -0.000177 11 H 0.000923 0.000142 0.000155 12 H -0.000079 -0.000142 -0.000140 13 H 0.563414 -0.026515 -0.026595 14 H -0.026515 0.570204 -0.041186 15 H -0.026595 -0.041186 0.570794 Mulliken charges: 1 1 C -0.764095 2 C 0.739000 3 C -0.531519 4 H 0.111359 5 H 0.116403 6 H 0.116221 7 C -0.018635 8 C -0.544847 9 H 0.120501 10 H 0.120629 11 H 0.106418 12 H 0.077613 13 H 0.109267 14 H 0.121093 15 H 0.120591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.413144 2 C 0.739000 3 C -0.187535 7 C 0.058978 8 C -0.197299 Electronic spatial extent (au): = 539.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0990 Y= 0.2087 Z= 0.0012 Tot= 0.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7254 YY= -32.8478 ZZ= -34.9956 XY= 0.3083 XZ= -0.0001 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7975 YY= 0.6751 ZZ= -1.4727 XY= 0.3083 XZ= -0.0001 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5903 YYY= -1.8111 ZZZ= 0.0171 XYY= -1.2114 XXY= 0.2303 XXZ= -0.0136 XZZ= 1.0676 YZZ= 1.3065 YYZ= -0.0005 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.8043 YYYY= -222.7147 ZZZZ= -60.1023 XXXY= 3.7976 XXXZ= -0.0253 YYYX= -2.5685 YYYZ= -0.0164 ZZZX= 0.0015 ZZZY= 0.0277 XXYY= -116.6583 XXZZ= -83.0418 YYZZ= -48.8840 XXYZ= -0.0186 YYXZ= 0.0120 ZZXY= 2.5649 N-N= 1.744963967390D+02 E-N=-8.025435536464D+02 KE= 1.950088676340D+02 B after Tr= 0.004081 0.098150 0.015117 Rot= 0.999817 -0.018592 -0.000107 -0.004404 Ang= -2.19 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,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50379351 B2=1.50520132 B3=1.09152524 B4=1.09500181 B5=1.09500649 B6=1.34312263 B7=1.50020925 B8=1.09396993 B9=1.09398597 B10=1.08944519 B11=1.08945657 B12=1.08899307 B13=1.09494352 B14=1.0948999 A1=114.42037713 A2=111.67975316 A3=110.7150149 A4=110.70773859 A5=124.89517574 A6=127.97141151 A7=110.59455316 A8=110.58759816 A9=112.82593105 A10=115.26598206 A11=113.37399309 A12=110.14061744 A13=110.14672331 D1=179.92350379 D2=-59.21679455 D3=59.07459424 D4=179.95893743 D5=0.04128775 D6=120.951236 D7=-120.84949953 D8=0.04522225 D9=-59.04952971 D10=179.56187726 D11=-59.17779905 D12=58.29265014 1\1\GINC-COMPUTE-0-10\FOpt\RMP2-FC\6-311+G(2d,p)\C5H10\ZDANOVSKAIA\25- Aug-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. C5H10 2-methyl-2-butene\\0,1\C,0.0399906233,-0.189383106,-0.0217431302\C,-0. 0087224302,-0.0544942767,1.4751960646\C,1.3406807248,-0.0213052217,2.1 412595838\H,1.2532360748,0.0787018155,3.2246705786\H,1.9027853727,-0.9 353981823,1.9233114613\H,1.9379171191,0.8156365627,1.7645948085\C,-1.1 344387038,0.0334037383,2.2025303862\C,-2.5527261001,0.0176067963,1.713 8187074\H,-3.1052630304,-0.812919309,2.1629284294\H,-3.0698379236,0.93 69763175,2.0039227188\H,-2.6256218516,-0.0792436198,0.6311382293\H,-1. 0153542534,0.128200557,3.2813019468\H,-0.9450440464,-0.2192432896,-0.4 851230677\H,0.5957460002,0.6472189609,-0.4577869906\H,0.5750276385,-1. 1029706523,-0.3008469959\\Version=EM64L-G09RevD.01\State=1-A\HF=-195.2 023825\MP2=-195.9819751\RMSD=9.567e-09\RMSF=9.301e-06\Dipole=0.0136831 ,-0.0063555,-0.0734982\PG=C01 [X(C5H10)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 1 hours 1 minutes 41.1 seconds. File lengths (MBytes): RWF= 1743 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 25 13:07:00 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-5066/592177/Gau-6705.chk" -------------------------- 1. C5H10 2-methyl-2-butene -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0395322846,-0.1306382373,-0.0212341815 C,0,-0.0091807689,0.004250592,1.4757050133 C,0,1.3402223862,0.037439647,2.1417685325 H,0,1.2527777361,0.1374466841,3.2251795273 H,0,1.9023270341,-0.8766533136,1.92382041 H,0,1.9374587804,0.8743814313,1.7651037571 C,0,-1.1348970425,0.092148607,2.2030393349 C,0,-2.5531844388,0.076351665,1.714327656 H,0,-3.1057213691,-0.7541744403,2.1634373781 H,0,-3.0702962623,0.9957211861,2.0044316675 H,0,-2.6260801903,-0.0204987511,0.631647178 H,0,-1.0158125921,0.1869454256,3.2818108955 H,0,-0.9455023851,-0.1604984209,-0.484614119 H,0,0.5952876615,0.7059638296,-0.4572780419 H,0,0.5745692998,-1.0442257836,-0.3003380472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5052 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3431 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.095 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.095 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5002 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.094 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.094 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.374 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.1406 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.1467 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.0959 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.0994 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.7377 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4204 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 124.8952 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.6844 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.6798 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.715 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.7077 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.371 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.3664 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.834 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 127.9714 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 116.7626 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 115.266 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 110.5946 calculate D2E/DX2 analytically ! ! A20 A(7,8,10) 110.5876 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.882 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 107.8603 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 107.8554 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 179.5619 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -0.4792 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -59.1778 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 120.7811 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 58.2927 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -121.7484 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.9235 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -59.2168 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 59.0746 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -0.0373 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 120.8224 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -120.8862 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 0.0413 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) -179.9579 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 179.9978 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) -0.0014 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) 120.9512 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,10) -120.8495 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,11) 0.0452 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,9) -59.0495 calculate D2E/DX2 analytically ! ! D21 D(12,7,8,10) 59.1497 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,11) -179.9555 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 0.039532 -0.130638 -0.021234 2 6 0 -0.009181 0.004251 1.475705 3 6 0 1.340222 0.037440 2.141769 4 1 0 1.252778 0.137447 3.225180 5 1 0 1.902327 -0.876653 1.923820 6 1 0 1.937459 0.874381 1.765104 7 6 0 -1.134897 0.092149 2.203039 8 6 0 -2.553184 0.076352 1.714328 9 1 0 -3.105721 -0.754174 2.163437 10 1 0 -3.070296 0.995721 2.004432 11 1 0 -2.626080 -0.020499 0.631647 12 1 0 -1.015813 0.186945 3.281811 13 1 0 -0.945502 -0.160498 -0.484614 14 1 0 0.595288 0.705964 -0.457278 15 1 0 0.574569 -1.044226 -0.300338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503794 0.000000 3 C 2.529550 1.505201 0.000000 4 H 3.476066 2.161236 1.091525 0.000000 5 H 2.794598 2.151897 1.095002 1.773090 0.000000 6 H 2.793420 2.151810 1.095006 1.773043 1.758564 7 C 2.525136 1.343123 2.476482 2.597655 3.200199 8 C 3.126851 2.556187 3.916993 4.095333 4.561106 9 H 3.879975 3.261403 4.515921 4.573707 5.015273 10 H 3.878536 3.260827 4.515511 4.573383 5.314063 11 H 2.746611 2.749765 4.244453 4.668715 4.786354 12 H 3.482057 2.075742 2.621631 2.269837 3.389826 13 H 1.088993 2.178690 3.487349 4.322473 3.797837 14 H 1.094944 2.143410 2.785120 3.783649 3.143670 15 H 1.094900 2.143454 2.778508 3.779628 2.595747 6 7 8 9 10 6 H 0.000000 7 C 3.200476 0.000000 8 C 4.561283 1.500209 0.000000 9 H 5.314558 2.145222 1.093970 0.000000 10 H 5.014939 2.145148 1.093986 1.757462 0.000000 11 H 4.786588 2.169237 1.089445 1.764856 1.764814 12 H 3.390395 1.089457 2.198351 2.550330 2.550827 13 H 3.800483 2.706138 2.734243 3.468598 3.470870 14 H 2.601686 3.232274 3.876230 4.764202 4.424984 15 H 3.131225 3.237363 3.885539 4.438340 4.770576 11 12 13 14 15 11 H 0.000000 12 H 3.107952 0.000000 13 H 2.022370 3.783070 0.000000 14 H 3.477171 4.104365 1.767919 0.000000 15 H 3.487230 4.108149 1.767922 1.757334 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.620177 1.453302 0.000015 2 6 0 0.449238 -0.040745 -0.000276 3 6 0 1.740158 -0.814796 -0.000028 4 1 0 1.564372 -1.892073 0.001101 5 1 0 2.342157 -0.564276 -0.879725 6 1 0 2.342677 -0.562599 0.878838 7 6 0 -0.732593 -0.678909 0.000070 8 6 0 -2.106695 -0.076852 -0.000053 9 1 0 -2.670591 -0.405176 -0.878116 10 1 0 -2.669726 -0.403136 0.879344 11 1 0 -2.090828 1.012476 -0.001273 12 1 0 -0.702068 -1.767938 0.000507 13 1 0 -0.323827 1.996166 -0.007814 14 1 0 1.186081 1.767860 0.883025 15 1 0 1.200042 1.766699 -0.874253 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0658339 3.5211886 2.5674623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4963967390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-5066/592177/Gau-6705.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) = -195.202382497 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0010 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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.78418335D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 15142750 words. Estimated scratch disk usage= 248879435 words. Actual scratch disk usage= 227785035 words. GetIJB would need an additional 23114103 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 = 0.3221421111D-01 E2= -0.9016567949D-01 alpha-beta T2 = 0.2010231109D+00 E2= -0.5992612895D+00 beta-beta T2 = 0.3221421111D-01 E2= -0.9016567949D-01 ANorm= 0.1124922901D+01 E2 = -0.7795926485D+00 EUMP2 = -0.19598197514510D+03 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 48. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 2.04D+01 1.61D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 6.95D-01 1.99D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 1.84D-02 2.25D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 1.83D-04 2.14D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 9.13D-07 1.33D-04. 45 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 5.11D-09 1.55D-05. 39 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 3.17D-11 1.09D-06. 6 vectors produced by pass 7 Test12= 7.29D-15 2.08D-09 XBig12= 1.55D-13 8.22D-08. 2 vectors produced by pass 8 Test12= 7.29D-15 2.08D-09 XBig12= 7.14D-16 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 317 with 48 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 = 24500000 In DefCFB: NBatch= 1 ICI= 20 ICA=175 LFMax= 18 Large arrays: LIAPS= 559650000 LIARS= 145652500 words. Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 32527782 LASXX= 69113395 LTotXX= 69113395 LenRXX= 139276495 LTotAB= 70163100 MaxLAS= 81697200 LenRXY= 0 NonZer= 208389890 LenScr= 316477440 LnRSAI= 81697200 LnScr1= 124879872 LExtra= 0 Total= 662331007 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 = 0.3221421111D-01 E2= -0.9016567949D-01 alpha-beta T2 = 0.2010231109D+00 E2= -0.5992612895D+00 beta-beta T2 = 0.3221421111D-01 E2= -0.9016567949D-01 ANorm= 0.1590881223D+01 E2 = -0.7795926485D+00 EUMP2 = -0.19598197514510D+03 IDoAtm=111111111111111 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=3.10D-03 Max=4.31D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=9.17D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.27D-04 Max=3.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.28D-05 Max=8.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.44D-05 Max=5.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.07D-06 Max=6.26D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-06 Max=5.14D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.90D-07 Max=6.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.01D-08 Max=3.80D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.86D-09 Max=7.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.09D-10 Max=3.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.38D-11 Max=5.50D-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 16 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 416681030 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 10.00% 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22907 -11.21621 -11.21577 -11.21464 -11.21461 Alpha occ. eigenvalues -- -1.09400 -0.99114 -0.93767 -0.86897 -0.70088 Alpha occ. eigenvalues -- -0.63030 -0.59412 -0.59073 -0.55554 -0.53274 Alpha occ. eigenvalues -- -0.53066 -0.51678 -0.50256 -0.46596 -0.32906 Alpha virt. eigenvalues -- 0.07020 0.08199 0.08746 0.09656 0.10191 Alpha virt. eigenvalues -- 0.11006 0.12457 0.13110 0.13431 0.14023 Alpha virt. eigenvalues -- 0.15272 0.16353 0.17268 0.19740 0.19852 Alpha virt. eigenvalues -- 0.20747 0.22329 0.22638 0.26098 0.27474 Alpha virt. eigenvalues -- 0.27574 0.29674 0.30446 0.31166 0.31814 Alpha virt. eigenvalues -- 0.33793 0.35096 0.35439 0.37107 0.38377 Alpha virt. eigenvalues -- 0.39944 0.40593 0.44557 0.48694 0.52342 Alpha virt. eigenvalues -- 0.54907 0.56051 0.57951 0.58923 0.61667 Alpha virt. eigenvalues -- 0.64020 0.65281 0.67449 0.70789 0.72929 Alpha virt. eigenvalues -- 0.73325 0.75734 0.78526 0.78992 0.80617 Alpha virt. eigenvalues -- 0.80726 0.82725 0.84317 0.84722 0.85247 Alpha virt. eigenvalues -- 0.85611 0.86027 0.89875 0.92151 0.93856 Alpha virt. eigenvalues -- 0.94865 0.96244 0.97647 1.01629 1.02031 Alpha virt. eigenvalues -- 1.06295 1.09147 1.12871 1.13449 1.17453 Alpha virt. eigenvalues -- 1.23622 1.24643 1.27602 1.28348 1.30331 Alpha virt. eigenvalues -- 1.36185 1.38951 1.40823 1.43243 1.43929 Alpha virt. eigenvalues -- 1.51055 1.52745 1.55592 1.57508 1.62306 Alpha virt. eigenvalues -- 1.62775 1.73111 1.74108 1.74125 1.74787 Alpha virt. eigenvalues -- 1.79917 1.89253 1.95793 1.98705 2.00562 Alpha virt. eigenvalues -- 2.07583 2.07827 2.11398 2.14224 2.20103 Alpha virt. eigenvalues -- 2.23175 2.23654 2.28408 2.46827 2.49819 Alpha virt. eigenvalues -- 2.52883 2.52987 2.55606 2.57719 2.58707 Alpha virt. eigenvalues -- 2.63842 2.63863 2.66679 2.67909 2.70752 Alpha virt. eigenvalues -- 2.72476 2.72818 2.73224 2.80618 2.86533 Alpha virt. eigenvalues -- 2.95303 2.98986 2.99933 3.00061 3.03558 Alpha virt. eigenvalues -- 3.05928 3.09737 3.13972 3.22331 3.23844 Alpha virt. eigenvalues -- 3.28243 3.42336 3.45102 3.46163 3.52012 Alpha virt. eigenvalues -- 3.55304 3.55579 3.58728 3.62965 3.66513 Alpha virt. eigenvalues -- 3.71022 3.72665 3.73239 3.79786 3.80744 Alpha virt. eigenvalues -- 3.84778 3.87225 3.87478 3.90313 3.91069 Alpha virt. eigenvalues -- 3.91968 3.97032 4.03015 4.03934 4.07640 Alpha virt. eigenvalues -- 4.18168 4.21440 4.23863 4.30015 4.44195 Alpha virt. eigenvalues -- 4.51520 4.59317 4.62479 4.65991 4.66148 Alpha virt. eigenvalues -- 4.70684 4.78764 4.90564 5.02219 5.36382 Alpha virt. eigenvalues -- 24.86224 25.12592 25.16324 25.29348 25.41792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.811990 0.297954 -0.382157 -0.005592 -0.003697 -0.002509 2 C 0.297954 5.096702 -0.135913 -0.106316 -0.017461 -0.016623 3 C -0.382157 -0.135913 5.750283 0.424803 0.412553 0.411185 4 H -0.005592 -0.106316 0.424803 0.554997 -0.025301 -0.025324 5 H -0.003697 -0.017461 0.412553 -0.025301 0.576261 -0.043091 6 H -0.002509 -0.016623 0.411185 -0.025324 -0.043091 0.576589 7 C -0.206271 0.263854 0.220140 0.061604 -0.020610 -0.021332 8 C 0.014350 0.084616 -0.189087 0.006890 0.001883 0.001903 9 H -0.006444 -0.032882 0.003814 -0.000038 0.000108 -0.000048 10 H -0.006699 -0.032777 0.003766 -0.000038 -0.000048 0.000108 11 H 0.005649 0.036581 0.000368 0.000021 -0.000015 -0.000016 12 H -0.007959 -0.039217 0.013282 0.003231 0.000292 0.000293 13 H 0.427234 -0.064120 0.003611 -0.000218 -0.000089 -0.000085 14 H 0.414327 -0.035956 -0.003202 -0.000044 -0.001342 0.004129 15 H 0.413919 -0.037443 -0.001929 -0.000034 0.004153 -0.001400 7 8 9 10 11 12 1 C -0.206271 0.014350 -0.006444 -0.006699 0.005649 -0.007959 2 C 0.263854 0.084616 -0.032882 -0.032777 0.036581 -0.039217 3 C 0.220140 -0.189087 0.003814 0.003766 0.000368 0.013282 4 H 0.061604 0.006890 -0.000038 -0.000038 0.000021 0.003231 5 H -0.020610 0.001883 0.000108 -0.000048 -0.000015 0.000292 6 H -0.021332 0.001903 -0.000048 0.000108 -0.000016 0.000293 7 C 5.443889 -0.016410 -0.022249 -0.022722 -0.081216 0.401470 8 C -0.016410 5.394985 0.435328 0.436104 0.413098 -0.030688 9 H -0.022249 0.435328 0.571516 -0.040149 -0.027298 -0.002400 10 H -0.022722 0.436104 -0.040149 0.571323 -0.027365 -0.002387 11 H -0.081216 0.413098 -0.027298 -0.027365 0.567025 0.005529 12 H 0.401470 -0.030688 -0.002400 -0.002387 0.005529 0.581301 13 H 0.020556 -0.007469 0.000082 0.000083 0.000923 -0.000079 14 H -0.001467 -0.000209 -0.000180 0.000349 0.000142 -0.000142 15 H -0.000602 -0.000446 0.000339 -0.000177 0.000155 -0.000140 13 14 15 1 C 0.427234 0.414327 0.413919 2 C -0.064120 -0.035956 -0.037443 3 C 0.003611 -0.003202 -0.001929 4 H -0.000218 -0.000044 -0.000034 5 H -0.000089 -0.001342 0.004153 6 H -0.000085 0.004129 -0.001400 7 C 0.020556 -0.001467 -0.000602 8 C -0.007469 -0.000209 -0.000446 9 H 0.000082 -0.000180 0.000339 10 H 0.000083 0.000349 -0.000177 11 H 0.000923 0.000142 0.000155 12 H -0.000079 -0.000142 -0.000140 13 H 0.563414 -0.026515 -0.026595 14 H -0.026515 0.570204 -0.041186 15 H -0.026595 -0.041186 0.570794 Mulliken charges: 1 1 C -0.764095 2 C 0.739000 3 C -0.531519 4 H 0.111359 5 H 0.116403 6 H 0.116221 7 C -0.018635 8 C -0.544847 9 H 0.120501 10 H 0.120629 11 H 0.106418 12 H 0.077613 13 H 0.109267 14 H 0.121093 15 H 0.120591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.413144 2 C 0.739000 3 C -0.187535 7 C 0.058978 8 C -0.197299 APT charges: 1 1 C 0.027004 2 C 0.044363 3 C 0.045824 4 H -0.009654 5 H -0.020683 6 H -0.020667 7 C -0.035744 8 C 0.036498 9 H -0.014636 10 H -0.014642 11 H -0.003401 12 H -0.005876 13 H -0.003161 14 H -0.012683 15 H -0.012541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001380 2 C 0.044363 3 C -0.005180 7 C -0.041621 8 C 0.003818 Electronic spatial extent (au): = 539.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0990 Y= 0.2087 Z= 0.0012 Tot= 0.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7254 YY= -32.8478 ZZ= -34.9956 XY= 0.3083 XZ= -0.0001 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7975 YY= 0.6751 ZZ= -1.4727 XY= 0.3083 XZ= -0.0001 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5903 YYY= -1.8111 ZZZ= 0.0171 XYY= -1.2114 XXY= 0.2303 XXZ= -0.0136 XZZ= 1.0676 YZZ= 1.3065 YYZ= -0.0005 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.8043 YYYY= -222.7147 ZZZZ= -60.1023 XXXY= 3.7976 XXXZ= -0.0253 YYYX= -2.5685 YYYZ= -0.0164 ZZZX= 0.0015 ZZZY= 0.0277 XXYY= -116.6583 XXZZ= -83.0418 YYZZ= -48.8840 XXYZ= -0.0186 YYXZ= 0.0120 ZZXY= 2.5649 N-N= 1.744963967390D+02 E-N=-8.025435537558D+02 KE= 1.950088676376D+02 Exact polarizability: 75.877 4.630 60.411 -0.001 0.007 47.934 Approx polarizability: 59.676 5.657 51.400 -0.003 0.004 47.375 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 --- -3.1274 -0.8612 -0.0009 -0.0005 -0.0004 2.8125 Low frequencies --- 103.9976 116.7033 181.1160 Diagonal vibrational polarizability: 0.8543409 0.7463791 4.8250568 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 -- 103.9976 116.7032 181.1160 Red. masses -- 1.0365 1.0295 1.2128 Frc consts -- 0.0066 0.0083 0.0234 IR Inten -- 0.2710 0.3535 1.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.05 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 4 1 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 -0.41 5 1 0.01 0.03 0.00 -0.06 -0.12 -0.09 0.31 0.34 0.37 6 1 -0.01 -0.03 0.00 0.06 0.12 -0.09 -0.31 -0.34 0.37 7 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 8 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.08 9 1 -0.19 -0.45 0.28 -0.03 0.01 0.05 -0.09 0.04 0.12 10 1 0.19 0.45 0.28 0.03 -0.01 0.05 0.09 -0.04 0.12 11 1 0.00 0.00 -0.58 0.00 0.00 0.05 0.00 0.00 0.13 12 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 13 1 0.00 0.00 0.07 0.00 0.00 -0.53 0.00 0.00 -0.16 14 1 -0.01 -0.04 0.06 -0.48 0.04 0.30 -0.09 0.01 0.01 15 1 0.01 0.04 0.06 0.47 -0.04 0.31 0.09 -0.01 0.01 4 5 6 A A A Frequencies -- 264.7988 299.9731 382.7325 Red. masses -- 1.7848 2.6359 2.2023 Frc consts -- 0.0737 0.1397 0.1901 IR Inten -- 1.9384 0.1958 0.2616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.20 0.11 0.00 0.17 -0.10 0.00 2 6 0.00 0.00 -0.08 0.01 0.13 0.00 -0.08 -0.06 0.00 3 6 0.00 0.00 0.11 -0.11 -0.07 0.00 0.05 0.18 0.00 4 1 0.00 0.00 0.53 -0.30 -0.03 0.00 0.37 0.13 0.00 5 1 -0.02 -0.33 0.00 -0.06 -0.18 0.00 -0.02 0.38 0.01 6 1 0.02 0.34 0.00 -0.06 -0.18 0.00 -0.02 0.37 0.00 7 6 0.00 0.00 -0.21 0.02 0.10 0.00 -0.10 -0.05 0.00 8 6 0.00 0.00 0.09 -0.11 -0.20 0.00 -0.10 -0.01 0.00 9 1 -0.22 0.08 0.21 -0.02 -0.36 0.00 -0.12 0.02 0.00 10 1 0.22 -0.08 0.21 -0.02 -0.36 0.00 -0.12 0.02 0.00 11 1 0.00 0.00 0.19 -0.37 -0.19 0.00 -0.04 -0.01 0.00 12 1 0.00 0.00 -0.30 0.15 0.10 0.00 -0.11 -0.05 0.00 13 1 0.00 0.00 0.19 0.25 0.22 -0.01 0.32 0.16 0.00 14 1 0.15 -0.06 -0.07 0.23 0.04 0.00 0.27 -0.26 0.00 15 1 -0.14 0.06 -0.07 0.24 0.04 0.00 0.27 -0.27 0.01 7 8 9 A A A Frequencies -- 436.0759 522.5803 774.8019 Red. masses -- 2.3068 2.7721 2.8516 Frc consts -- 0.2585 0.4460 1.0086 IR Inten -- 3.5140 1.6788 1.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.03 -0.06 0.00 0.02 0.25 0.00 2 6 0.00 0.00 0.31 0.13 -0.06 0.00 -0.03 -0.01 0.00 3 6 0.00 0.00 -0.02 0.22 -0.07 0.00 0.17 -0.10 0.00 4 1 0.00 0.00 -0.18 0.30 -0.09 0.00 0.15 -0.11 0.00 5 1 -0.23 0.17 -0.13 0.20 -0.02 0.00 0.19 -0.16 0.00 6 1 0.23 -0.17 -0.13 0.20 -0.02 0.00 0.19 -0.15 0.00 7 6 0.00 0.00 -0.14 -0.04 0.19 0.00 -0.07 -0.19 0.00 8 6 0.00 0.00 0.00 -0.21 0.03 0.00 -0.14 -0.01 0.00 9 1 -0.14 0.02 0.09 -0.10 -0.17 0.01 -0.26 0.27 -0.02 10 1 0.14 -0.02 0.09 -0.10 -0.17 -0.01 -0.26 0.27 0.02 11 1 0.00 0.00 0.04 -0.58 0.04 0.00 0.33 -0.01 0.00 12 1 0.00 0.00 -0.41 -0.18 0.18 0.00 -0.01 -0.19 0.00 13 1 0.00 0.00 -0.28 -0.18 -0.32 0.00 0.08 0.37 0.00 14 1 0.02 0.37 -0.19 -0.13 0.09 0.01 0.04 0.23 0.00 15 1 -0.02 -0.37 -0.19 -0.13 0.09 -0.01 0.04 0.22 0.00 10 11 12 A A A Frequencies -- 820.8426 967.5859 975.6654 Red. masses -- 1.1292 1.5390 1.4835 Frc consts -- 0.4483 0.8489 0.8320 IR Inten -- 14.1262 1.7962 1.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.06 -0.11 0.00 0.11 -0.03 0.00 2 6 0.00 0.00 -0.03 0.03 0.09 0.00 0.08 0.00 0.00 3 6 0.00 0.00 -0.03 0.07 0.09 0.00 -0.09 0.03 0.00 4 1 0.00 0.00 0.13 -0.55 0.19 0.00 0.00 0.02 0.00 5 1 0.17 -0.09 0.07 0.16 -0.32 -0.05 -0.11 0.12 0.01 6 1 -0.17 0.09 0.07 0.17 -0.32 0.05 -0.11 0.12 -0.01 7 6 0.00 0.00 0.09 0.06 -0.01 0.00 0.05 -0.04 0.00 8 6 0.00 0.00 0.03 -0.09 -0.01 0.00 -0.10 -0.02 0.00 9 1 0.22 -0.10 -0.07 -0.16 0.17 -0.02 -0.20 0.24 -0.03 10 1 -0.22 0.10 -0.07 -0.16 0.17 0.02 -0.20 0.24 0.03 11 1 0.00 0.00 -0.11 0.14 -0.01 0.00 0.22 -0.02 0.00 12 1 0.00 0.00 -0.83 0.24 -0.01 0.00 0.26 -0.03 0.00 13 1 0.00 0.00 -0.08 0.06 0.09 0.00 -0.20 -0.57 0.00 14 1 0.03 0.14 -0.05 0.06 -0.26 -0.02 -0.15 0.29 0.05 15 1 -0.03 -0.14 -0.05 0.06 -0.26 0.02 -0.15 0.30 -0.05 13 14 15 A A A Frequencies -- 1023.1999 1065.1972 1074.5066 Red. masses -- 1.2426 1.5043 1.6593 Frc consts -- 0.7665 1.0056 1.1288 IR Inten -- 2.7919 1.1210 4.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.02 -0.06 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.07 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.01 -0.11 0.00 4 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.44 -0.17 0.00 5 1 0.36 -0.17 0.11 -0.01 0.00 -0.01 -0.03 0.17 0.04 6 1 -0.36 0.17 0.11 0.01 0.00 -0.01 -0.03 0.17 -0.04 7 6 0.00 0.00 -0.03 0.00 0.00 0.14 -0.02 0.15 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.01 -0.11 0.00 9 1 -0.03 0.02 0.00 -0.58 0.14 0.18 -0.09 0.23 -0.06 10 1 0.03 -0.02 0.00 0.58 -0.14 0.18 -0.08 0.23 0.06 11 1 0.00 0.00 0.01 0.00 0.00 0.32 0.53 -0.12 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.26 0.37 0.17 0.00 13 1 0.00 0.00 -0.21 0.00 0.00 -0.05 0.05 0.14 0.00 14 1 0.10 0.41 -0.12 0.03 0.08 -0.03 0.03 -0.15 -0.02 15 1 -0.10 -0.41 -0.12 -0.03 -0.08 -0.03 0.03 -0.16 0.02 16 17 18 A A A Frequencies -- 1108.9762 1138.9689 1246.0317 Red. masses -- 1.6089 2.0931 2.4716 Frc consts -- 1.1658 1.5998 2.2609 IR Inten -- 0.3369 8.0968 4.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 -0.09 0.02 0.00 0.07 -0.07 0.00 2 6 0.00 0.00 -0.16 0.08 0.00 0.00 -0.21 0.23 0.00 3 6 0.00 0.00 0.12 -0.09 -0.07 0.00 0.07 -0.06 0.00 4 1 0.00 0.00 -0.26 0.30 -0.12 0.00 0.31 -0.11 0.00 5 1 -0.42 0.16 -0.13 -0.14 0.24 0.05 0.15 -0.09 0.04 6 1 0.42 -0.16 -0.13 -0.14 0.24 -0.05 0.15 -0.09 -0.04 7 6 0.00 0.00 0.00 0.20 -0.09 0.00 -0.01 -0.10 0.00 8 6 0.00 0.00 0.03 -0.11 0.11 0.00 0.04 0.09 0.00 9 1 0.10 -0.03 -0.03 -0.09 -0.02 0.03 0.06 -0.15 0.07 10 1 -0.10 0.03 -0.03 -0.09 -0.02 -0.03 0.06 -0.15 -0.07 11 1 0.00 0.00 -0.06 -0.42 0.12 0.00 -0.36 0.10 0.00 12 1 0.00 0.00 0.04 0.37 -0.08 0.00 0.51 -0.08 0.00 13 1 0.00 0.00 -0.25 0.11 0.37 0.00 -0.13 -0.42 0.00 14 1 0.13 0.38 -0.12 0.13 -0.22 -0.06 -0.11 -0.01 0.08 15 1 -0.13 -0.38 -0.12 0.13 -0.22 0.06 -0.10 -0.01 -0.08 19 20 21 A A A Frequencies -- 1377.8676 1429.3486 1431.1871 Red. masses -- 1.3083 1.4186 1.3201 Frc consts -- 1.4635 1.7076 1.5931 IR Inten -- 2.4550 7.6448 2.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.10 0.00 0.01 0.07 0.00 2 6 0.03 0.13 0.00 0.02 -0.09 0.00 -0.02 -0.06 0.00 3 6 -0.02 -0.03 0.00 -0.11 0.08 0.00 0.06 -0.01 0.00 4 1 0.12 -0.05 0.00 0.41 -0.02 0.00 -0.24 0.04 0.00 5 1 0.06 0.07 0.08 0.31 -0.32 0.15 -0.20 0.09 -0.14 6 1 0.06 0.07 -0.08 0.31 -0.33 -0.15 -0.20 0.09 0.14 7 6 0.05 -0.03 0.00 -0.02 0.03 0.00 -0.03 0.03 0.00 8 6 0.02 -0.05 0.00 0.01 0.00 0.00 0.12 -0.04 0.00 9 1 -0.13 0.16 0.01 0.00 0.03 0.00 -0.36 0.21 0.19 10 1 -0.13 0.16 -0.01 0.00 0.03 0.00 -0.36 0.21 -0.19 11 1 -0.08 -0.04 0.00 -0.03 0.00 0.00 -0.45 -0.02 0.00 12 1 -0.79 -0.06 0.00 0.21 0.03 0.00 0.25 0.04 0.00 13 1 -0.13 -0.23 0.00 -0.16 -0.21 0.00 -0.10 -0.14 0.00 14 1 0.04 -0.25 0.06 0.00 -0.30 0.14 0.02 -0.17 0.07 15 1 0.04 -0.25 -0.06 0.00 -0.30 -0.14 0.02 -0.17 -0.07 22 23 24 A A A Frequencies -- 1442.1083 1497.3339 1509.0185 Red. masses -- 1.2229 1.0444 1.0453 Frc consts -- 1.4984 1.3796 1.4024 IR Inten -- 1.4876 0.6964 2.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.00 0.00 0.00 0.04 0.04 -0.01 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.06 -0.03 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 4 1 -0.25 0.03 0.00 0.00 0.00 0.55 -0.21 0.02 0.01 5 1 -0.20 0.15 -0.11 -0.05 0.37 0.04 0.21 0.20 0.21 6 1 -0.20 0.15 0.11 0.05 -0.37 0.04 0.21 0.18 -0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.07 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 9 1 0.28 -0.13 -0.15 0.03 -0.08 0.01 -0.19 -0.16 0.19 10 1 0.28 -0.13 0.15 -0.03 0.08 0.01 -0.18 -0.19 -0.19 11 1 0.27 0.02 0.00 0.00 0.00 0.12 0.16 0.01 -0.03 12 1 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.17 -0.27 0.00 0.00 0.00 -0.44 0.16 0.23 0.00 14 1 -0.06 -0.36 0.20 0.21 -0.22 -0.04 -0.36 -0.06 0.26 15 1 -0.06 -0.36 -0.20 -0.21 0.23 -0.04 -0.35 -0.06 -0.26 25 26 27 A A A Frequencies -- 1509.8969 1518.2819 1521.4567 Red. masses -- 1.0439 1.0420 1.0922 Frc consts -- 1.4021 1.4152 1.4895 IR Inten -- 1.2169 21.1858 2.2544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 0.03 0.00 4 1 0.01 0.00 0.22 0.01 0.00 0.40 0.29 -0.02 -0.01 5 1 -0.03 0.14 0.01 -0.06 0.27 0.02 -0.24 -0.26 -0.24 6 1 0.01 -0.16 0.03 0.05 -0.28 0.03 -0.25 -0.24 0.24 7 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.06 0.01 0.00 8 6 0.00 0.00 0.05 0.00 0.00 -0.01 -0.01 -0.02 0.00 9 1 -0.13 0.45 -0.06 0.05 -0.12 0.01 0.04 0.13 -0.08 10 1 0.15 -0.44 -0.04 -0.04 0.14 0.02 0.04 0.12 0.08 11 1 -0.01 0.00 -0.67 -0.01 0.00 0.21 -0.12 -0.01 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.03 -0.12 0.01 0.00 13 1 -0.01 -0.01 0.08 0.00 0.01 0.54 0.18 0.27 -0.02 14 1 -0.03 0.05 0.00 -0.27 0.29 0.05 -0.35 -0.02 0.23 15 1 0.05 -0.05 0.01 0.23 -0.29 0.03 -0.37 0.01 -0.24 28 29 30 A A A Frequencies -- 1525.4822 1724.2142 3047.1586 Red. masses -- 1.0525 5.6656 1.0360 Frc consts -- 1.4430 9.9237 5.6676 IR Inten -- 13.4248 1.0360 25.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 0.00 2 6 0.03 0.02 0.00 0.42 0.21 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 -0.05 0.00 0.00 0.05 -0.01 0.00 4 1 0.22 -0.02 0.00 0.20 -0.04 0.00 0.09 0.44 0.00 5 1 -0.20 -0.16 -0.19 -0.18 0.01 -0.09 -0.32 -0.15 0.50 6 1 -0.20 -0.17 0.19 -0.18 0.01 0.10 -0.33 -0.15 -0.50 7 6 0.00 0.00 0.00 -0.42 -0.15 0.00 0.00 0.00 0.00 8 6 0.00 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 -0.34 0.30 0.18 0.02 -0.08 0.01 0.01 0.01 10 1 -0.26 -0.34 -0.30 0.18 0.02 0.08 0.01 0.01 -0.01 11 1 0.39 0.02 0.00 -0.23 0.01 0.00 0.00 -0.01 0.00 12 1 -0.08 0.00 0.00 0.36 -0.17 0.00 0.00 -0.01 0.00 13 1 -0.06 -0.09 0.01 0.12 0.22 0.00 -0.06 0.03 0.00 14 1 0.09 -0.03 -0.05 -0.13 -0.15 0.11 0.06 0.03 0.10 15 1 0.10 -0.04 0.06 -0.12 -0.15 -0.11 0.06 0.03 -0.10 31 32 33 A A A Frequencies -- 3054.2569 3061.0164 3112.2590 Red. masses -- 1.0384 1.0382 1.1000 Frc consts -- 5.7074 5.7316 6.2777 IR Inten -- 34.8360 22.6380 10.2284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.09 4 1 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.02 5 1 0.06 0.03 -0.09 0.00 0.00 0.00 0.38 0.17 -0.54 6 1 0.06 0.03 0.09 0.00 0.00 0.00 -0.38 -0.17 -0.54 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.03 0.08 0.31 0.19 0.52 -0.01 -0.01 -0.02 10 1 0.05 0.03 -0.08 0.31 0.19 -0.52 0.01 0.01 -0.02 11 1 0.00 -0.09 0.00 -0.02 -0.39 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 -0.32 0.17 0.00 0.04 -0.02 0.00 0.00 0.00 -0.01 14 1 0.32 0.17 0.52 -0.06 -0.03 -0.10 0.09 0.05 0.13 15 1 0.33 0.17 -0.51 -0.06 -0.03 0.09 -0.09 -0.05 0.13 34 35 36 A A A Frequencies -- 3114.0803 3120.9720 3145.7309 Red. masses -- 1.0995 1.1002 1.0919 Frc consts -- 6.2819 6.3140 6.3661 IR Inten -- 21.9279 12.4285 4.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 0.01 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 0.02 0.00 0.00 0.00 0.02 0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.36 0.00 5 1 0.09 0.04 -0.13 -0.02 -0.01 0.02 -0.07 -0.02 0.11 6 1 -0.09 -0.04 -0.13 0.02 0.01 0.02 -0.07 -0.02 -0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.02 0.00 9 1 0.00 0.00 0.00 -0.37 -0.22 -0.56 -0.03 -0.02 -0.05 10 1 0.00 0.00 0.00 0.36 0.22 -0.56 -0.03 -0.02 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.26 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.86 0.00 13 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 0.02 0.00 14 1 -0.36 -0.20 -0.54 0.00 0.00 0.00 -0.01 -0.01 -0.02 15 1 0.37 0.20 -0.54 0.00 0.00 0.00 -0.01 -0.01 0.02 37 38 39 A A A Frequencies -- 3151.9117 3166.3688 3179.3320 Red. masses -- 1.0990 1.0990 1.0960 Frc consts -- 6.4329 6.4920 6.5274 IR Inten -- 21.3647 17.2429 28.5684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 -0.02 0.00 -0.06 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 -0.04 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.14 0.80 0.00 -0.01 -0.07 0.00 0.00 -0.03 0.00 5 1 0.15 0.05 -0.23 -0.01 0.00 0.02 0.00 0.00 0.01 6 1 0.15 0.05 0.23 -0.01 0.00 -0.02 0.00 0.00 -0.01 7 6 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 6 0.00 0.02 0.00 0.02 0.06 0.00 0.01 0.05 0.00 9 1 -0.03 -0.01 -0.05 -0.10 -0.05 -0.17 -0.08 -0.04 -0.14 10 1 -0.03 -0.01 0.05 -0.10 -0.05 0.17 -0.08 -0.04 0.13 11 1 -0.01 -0.19 0.00 -0.02 -0.63 0.00 -0.02 -0.58 0.00 12 1 -0.01 0.36 0.00 0.01 -0.30 0.00 0.01 -0.17 0.00 13 1 -0.04 0.02 0.00 -0.52 0.29 0.00 0.62 -0.34 0.01 14 1 -0.01 0.00 -0.01 -0.08 -0.05 -0.14 0.08 0.05 0.15 15 1 -0.01 0.00 0.01 -0.08 -0.05 0.14 0.08 0.05 -0.15 ------------------- - 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 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.75135 512.53750 702.92802 X 0.99996 -0.00913 0.00000 Y 0.00913 0.99996 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38710 0.16899 0.12322 Rotational constants (GHZ): 8.06583 3.52119 2.56746 Zero-point vibrational energy 359735.2 (Joules/Mol) 85.97879 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.63 167.91 260.59 380.99 431.59 (Kelvin) 550.67 627.42 751.88 1114.77 1181.01 1392.14 1403.76 1472.15 1532.58 1545.97 1595.57 1638.72 1792.76 1982.44 2056.51 2059.16 2074.87 2154.33 2171.14 2172.40 2184.47 2189.03 2194.83 2480.76 4384.18 4394.39 4404.11 4477.84 4480.46 4490.38 4526.00 4534.89 4555.69 4574.34 Zero-point correction= 0.137016 (Hartree/Particle) Thermal correction to Energy= 0.144013 Thermal correction to Enthalpy= 0.144958 Thermal correction to Gibbs Free Energy= 0.106919 Sum of electronic and zero-point Energies= -195.844959 Sum of electronic and thermal Energies= -195.837962 Sum of electronic and thermal Enthalpies= -195.837017 Sum of electronic and thermal Free Energies= -195.875056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.370 23.871 80.058 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.892 Vibrational 88.592 17.909 15.508 Vibration 1 0.605 1.946 3.378 Vibration 2 0.608 1.936 3.154 Vibration 3 0.630 1.865 2.317 Vibration 4 0.671 1.738 1.630 Vibration 5 0.693 1.674 1.417 Vibration 6 0.752 1.507 1.028 Vibration 7 0.797 1.392 0.839 Vibration 8 0.878 1.200 0.604 Q Log10(Q) Ln(Q) Total Bot 0.661581D-49 -49.179417 -113.239793 Total V=0 0.697261D+14 13.843396 31.875596 Vib (Bot) 0.282296D-61 -61.549295 -141.722488 Vib (Bot) 1 0.197183D+01 0.294871 0.678964 Vib (Bot) 2 0.175241D+01 0.243635 0.560990 Vib (Bot) 3 0.110853D+01 0.044749 0.103038 Vib (Bot) 4 0.731763D+00 -0.135630 -0.312299 Vib (Bot) 5 0.633989D+00 -0.197918 -0.455724 Vib (Bot) 6 0.471503D+00 -0.326516 -0.751830 Vib (Bot) 7 0.397660D+00 -0.400488 -0.922159 Vib (Bot) 8 0.308147D+00 -0.511242 -1.177178 Vib (V=0) 0.297521D+02 1.473518 3.392901 Vib (V=0) 1 0.253424D+01 0.403848 0.929894 Vib (V=0) 2 0.232234D+01 0.365926 0.842576 Vib (V=0) 3 0.171608D+01 0.234537 0.540042 Vib (V=0) 4 0.138627D+01 0.141848 0.326618 Vib (V=0) 5 0.130743D+01 0.116418 0.268063 Vib (V=0) 6 0.118725D+01 0.074543 0.171641 Vib (V=0) 7 0.113885D+01 0.056468 0.130022 Vib (V=0) 8 0.108733D+01 0.036361 0.083724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.101636D+06 5.007047 11.529153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014634 0.000005761 0.000001862 2 6 -0.000013401 -0.000008035 -0.000007532 3 6 -0.000003108 0.000027416 -0.000002566 4 1 0.000000970 0.000000072 0.000001468 5 1 -0.000007998 0.000000120 -0.000000091 6 1 0.000009195 0.000000788 -0.000000751 7 6 -0.000016194 -0.000028338 -0.000012423 8 6 0.000003347 0.000014720 -0.000002999 9 1 0.000004763 -0.000006406 0.000013371 10 1 0.000000106 0.000002511 0.000002008 11 1 0.000000740 0.000007316 0.000009991 12 1 -0.000001837 -0.000007692 0.000005163 13 1 0.000010046 0.000003525 -0.000007361 14 1 0.000009332 -0.000006422 -0.000004083 15 1 -0.000010596 -0.000005336 0.000003943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028338 RMS 0.000009302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057742 RMS 0.000013964 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 --- 0.00078 0.00096 0.00265 0.01301 0.01874 Eigenvalues --- 0.02700 0.05672 0.05730 0.05875 0.05927 Eigenvalues --- 0.05992 0.06117 0.11347 0.12117 0.12355 Eigenvalues --- 0.12589 0.13502 0.14323 0.14417 0.14745 Eigenvalues --- 0.15224 0.15973 0.17776 0.21174 0.26056 Eigenvalues --- 0.32120 0.32295 0.33240 0.33722 0.33793 Eigenvalues --- 0.33906 0.34461 0.34637 0.34773 0.34971 Eigenvalues --- 0.35325 0.35396 0.37482 0.60098 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00340831 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84176 0.00001 0.00000 -0.00001 -0.00001 2.84175 R2 2.05790 -0.00001 0.00000 0.00000 0.00000 2.05790 R3 2.06914 0.00000 0.00000 -0.00004 -0.00004 2.06910 R4 2.06906 0.00000 0.00000 0.00004 0.00004 2.06910 R5 2.84442 0.00000 0.00000 0.00002 0.00002 2.84444 R6 2.53813 0.00001 0.00000 0.00000 0.00000 2.53813 R7 2.06268 0.00000 0.00000 0.00000 0.00000 2.06269 R8 2.06925 0.00000 0.00000 0.00001 0.00001 2.06926 R9 2.06926 0.00001 0.00000 0.00000 0.00000 2.06926 R10 2.83498 -0.00002 0.00000 -0.00006 -0.00006 2.83493 R11 2.05877 0.00000 0.00000 0.00002 0.00002 2.05879 R12 2.06730 0.00001 0.00000 0.00003 0.00003 2.06733 R13 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R14 2.05875 -0.00001 0.00000 -0.00002 -0.00002 2.05874 A1 1.97875 0.00002 0.00000 0.00009 0.00009 1.97884 A2 1.92232 0.00001 0.00000 0.00003 0.00003 1.92235 A3 1.92242 -0.00001 0.00000 -0.00007 -0.00007 1.92235 A4 1.88663 -0.00001 0.00000 0.00001 0.00001 1.88664 A5 1.88669 -0.00001 0.00000 -0.00005 -0.00005 1.88664 A6 1.86292 0.00000 0.00000 -0.00001 -0.00001 1.86292 A7 1.99701 -0.00003 0.00000 -0.00011 -0.00011 1.99690 A8 2.17983 0.00006 0.00000 0.00019 0.00019 2.18003 A9 2.10634 -0.00003 0.00000 -0.00008 -0.00008 2.10626 A10 1.94918 0.00000 0.00000 0.00002 0.00002 1.94920 A11 1.93234 -0.00001 0.00000 -0.00007 -0.00007 1.93228 A12 1.93221 0.00001 0.00000 0.00006 0.00006 1.93228 A13 1.89143 0.00000 0.00000 -0.00004 -0.00004 1.89139 A14 1.89135 0.00000 0.00000 0.00004 0.00004 1.89139 A15 1.86460 0.00000 0.00000 -0.00001 -0.00001 1.86460 A16 2.23352 0.00005 0.00000 0.00017 0.00017 2.23370 A17 2.03789 -0.00002 0.00000 -0.00008 -0.00008 2.03782 A18 2.01177 -0.00003 0.00000 -0.00010 -0.00010 2.01167 A19 1.93024 -0.00002 0.00000 -0.00014 -0.00014 1.93010 A20 1.93012 0.00000 0.00000 -0.00001 -0.00001 1.93011 A21 1.96918 0.00001 0.00000 0.00002 0.00002 1.96921 A22 1.86544 0.00000 0.00000 0.00001 0.00001 1.86545 A23 1.88252 0.00001 0.00000 0.00002 0.00002 1.88253 A24 1.88243 0.00000 0.00000 0.00010 0.00010 1.88253 D1 3.13395 0.00000 0.00000 0.00768 0.00768 -3.14156 D2 -0.00836 0.00000 0.00000 0.00840 0.00840 0.00003 D3 -1.03285 0.00001 0.00000 0.00777 0.00777 -1.02508 D4 2.10803 0.00001 0.00000 0.00849 0.00849 2.11652 D5 1.01740 0.00001 0.00000 0.00774 0.00774 1.02514 D6 -2.12491 0.00001 0.00000 0.00846 0.00846 -2.11645 D7 3.14026 0.00000 0.00000 0.00134 0.00134 -3.14159 D8 -1.03353 0.00000 0.00000 0.00125 0.00125 -1.03228 D9 1.03105 0.00000 0.00000 0.00124 0.00124 1.03229 D10 -0.00065 0.00000 0.00000 0.00066 0.00066 0.00000 D11 2.10875 0.00000 0.00000 0.00057 0.00057 2.10932 D12 -2.10986 0.00000 0.00000 0.00055 0.00055 -2.10931 D13 0.00072 -0.00001 0.00000 -0.00072 -0.00072 0.00000 D14 -3.14086 -0.00001 0.00000 -0.00073 -0.00073 -3.14159 D15 3.14155 -0.00001 0.00000 0.00004 0.00004 -3.14159 D16 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 D17 2.11100 0.00000 0.00000 -0.00085 -0.00085 2.11015 D18 -2.10922 0.00000 0.00000 -0.00093 -0.00093 -2.11015 D19 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D20 -1.03061 0.00000 0.00000 -0.00083 -0.00083 -1.03144 D21 1.03236 0.00000 0.00000 -0.00091 -0.00091 1.03145 D22 -3.14082 0.00000 0.00000 -0.00077 -0.00077 -3.14159 Item Value Threshold Converged? 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 1 hours 17 minutes 37.8 seconds. File lengths (MBytes): RWF= 5847 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 25 13:33:59 2016.