Entering Link 1 = C:\G09W\l1.exe PID= 7396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %oldchk=H:\Y3\TS\Extension\initial_HF.chk %chk=H:\Y3\TS\Extension\opt_CAS.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=2000MB Copying data from "H:\Y3\TS\Extension\initial_HF.chk" to current chk file "H:\Y3\TS\Extension\opt_CAS.chk". Default route: MaxDisk=10GB -------------------------------------------------------- #p opt freq guess=read geom=allcheck casscf(4,4,nroot=2) -------------------------------------------------------- 1/18=20,19=15,29=7,38=1/1,3; 2/9=110,12=2,40=1/2; 3/14=-4,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=4,18=4/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/14=-2,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=4,18=4,69=1/1,5; 5/5=2,17=1000000,23=1,28=2,38=5/10; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Dec 15 11:53:33 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l101.exe) Structure from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.13607407,0.1142632035,-0.6387465334 H,0,-4.3563842365,-0.6281602676,-0.7979592991 H,0,-5.2820626354,0.642174216,-1.5792029584 H,0,-6.0569301612,-0.4027413091,-0.3883043386 C,0,-4.7370395719,1.0821836024,0.4622780491 H,0,-3.8232982735,1.6353802047,0.2790860103 C,0,-5.4204382762,1.2668626225,1.5723643348 H,0,-6.3305752527,0.698883847,1.7272345399 C,0,-5.0758733749,2.2012093991,2.6833312185 H,0,-5.7778653004,2.1975266583,3.5092415545 C,0,-4.0301026853,2.9989620971,2.7415077446 H,0,-3.3108159633,3.0247485448,1.9312789225 C,0,-3.7278479603,3.9324781166,3.9014822222 H,0,-2.7618300088,3.695249306,4.3430628619 H,0,-3.6874320167,4.9656701348,3.5618680031 H,0,-4.487068143,3.853803834,4.6730949681 Recover connectivity data from disk. NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 1 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 12 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Dec 15 11:53:34 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 estimate D2E/DX2 ! ! R2 R(1,3) 1.0883 estimate D2E/DX2 ! ! R3 R(1,4) 1.0854 estimate D2E/DX2 ! ! R4 R(1,5) 1.5193 estimate D2E/DX2 ! ! R5 R(5,6) 1.0837 estimate D2E/DX2 ! ! R6 R(5,7) 1.3166 estimate D2E/DX2 ! ! R7 R(7,8) 1.0839 estimate D2E/DX2 ! ! R8 R(7,9) 1.492 estimate D2E/DX2 ! ! R9 R(9,10) 1.0839 estimate D2E/DX2 ! ! R10 R(9,11) 1.3166 estimate D2E/DX2 ! ! R11 R(11,12) 1.0837 estimate D2E/DX2 ! ! R12 R(11,13) 1.5193 estimate D2E/DX2 ! ! R13 R(13,14) 1.0883 estimate D2E/DX2 ! ! R14 R(13,15) 1.0883 estimate D2E/DX2 ! ! R15 R(13,16) 1.0854 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4925 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4597 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.6371 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4601 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.6357 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.0439 estimate D2E/DX2 ! ! A7 A(1,5,6) 115.0959 estimate D2E/DX2 ! ! A8 A(1,5,7) 124.3361 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.568 estimate D2E/DX2 ! ! A10 A(5,7,8) 118.8684 estimate D2E/DX2 ! ! A11 A(5,7,9) 126.5698 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.5618 estimate D2E/DX2 ! ! A13 A(7,9,10) 114.5619 estimate D2E/DX2 ! ! A14 A(7,9,11) 126.5697 estimate D2E/DX2 ! ! A15 A(10,9,11) 118.8684 estimate D2E/DX2 ! ! A16 A(9,11,12) 120.568 estimate D2E/DX2 ! ! A17 A(9,11,13) 124.3362 estimate D2E/DX2 ! ! A18 A(12,11,13) 115.0959 estimate D2E/DX2 ! ! A19 A(11,13,14) 110.6359 estimate D2E/DX2 ! ! A20 A(11,13,15) 110.6368 estimate D2E/DX2 ! ! A21 A(11,13,16) 111.0439 estimate D2E/DX2 ! ! A22 A(14,13,15) 107.4926 estimate D2E/DX2 ! ! A23 A(14,13,16) 108.4601 estimate D2E/DX2 ! ! A24 A(15,13,16) 108.4598 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.5081 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -120.491 estimate D2E/DX2 ! ! D3 D(3,1,5,6) -59.507 estimate D2E/DX2 ! ! D4 D(3,1,5,7) 120.4939 estimate D2E/DX2 ! ! D5 D(4,1,5,6) -179.9993 estimate D2E/DX2 ! ! D6 D(4,1,5,7) 0.0017 estimate D2E/DX2 ! ! D7 D(1,5,7,8) -0.0014 estimate D2E/DX2 ! ! D8 D(1,5,7,9) -179.9998 estimate D2E/DX2 ! ! D9 D(6,5,7,8) 179.9996 estimate D2E/DX2 ! ! D10 D(6,5,7,9) 0.0012 estimate D2E/DX2 ! ! D11 D(5,7,9,10) -179.9982 estimate D2E/DX2 ! ! D12 D(5,7,9,11) -0.0051 estimate D2E/DX2 ! ! D13 D(8,7,9,10) 0.0033 estimate D2E/DX2 ! ! D14 D(8,7,9,11) 179.9965 estimate D2E/DX2 ! ! D15 D(7,9,11,12) 0.0009 estimate D2E/DX2 ! ! D16 D(7,9,11,13) -179.9952 estimate D2E/DX2 ! ! D17 D(10,9,11,12) 179.9938 estimate D2E/DX2 ! ! D18 D(10,9,11,13) -0.0024 estimate D2E/DX2 ! ! D19 D(9,11,13,14) 120.4907 estimate D2E/DX2 ! ! D20 D(9,11,13,15) -120.4942 estimate D2E/DX2 ! ! D21 D(9,11,13,16) -0.0017 estimate D2E/DX2 ! ! D22 D(12,11,13,14) -59.5057 estimate D2E/DX2 ! ! D23 D(12,11,13,15) 59.5094 estimate D2E/DX2 ! ! D24 D(12,11,13,16) -179.998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:53:34 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.136074 0.114263 -0.638747 2 1 0 -4.356384 -0.628160 -0.797959 3 1 0 -5.282063 0.642174 -1.579203 4 1 0 -6.056930 -0.402741 -0.388304 5 6 0 -4.737040 1.082184 0.462278 6 1 0 -3.823298 1.635380 0.279086 7 6 0 -5.420438 1.266863 1.572364 8 1 0 -6.330575 0.698884 1.727235 9 6 0 -5.075873 2.201209 2.683331 10 1 0 -5.777865 2.197527 3.509242 11 6 0 -4.030103 2.998962 2.741508 12 1 0 -3.310816 3.024749 1.931279 13 6 0 -3.727848 3.932478 3.901482 14 1 0 -2.761830 3.695249 4.343063 15 1 0 -3.687432 4.965670 3.561868 16 1 0 -4.487068 3.853804 4.673095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088328 0.000000 3 H 1.088329 1.755270 0.000000 4 H 1.085353 1.763657 1.763663 0.000000 5 C 1.519327 2.158326 2.158310 2.161158 0.000000 6 H 2.208980 2.562776 2.562750 3.096524 1.083748 7 C 2.509653 3.215860 3.215861 2.652720 1.316599 8 H 2.714126 3.469161 3.469168 2.400826 2.070360 9 C 3.923668 4.543389 4.543380 4.144632 2.510001 10 H 4.685903 5.343884 5.343895 4.693627 3.407535 11 C 4.579386 5.078415 5.078424 5.047310 3.060831 12 H 4.290399 4.678215 4.678243 4.966820 2.822346 13 C 6.097175 6.578695 6.578723 6.528478 4.579386 14 H 6.578672 6.903954 7.123628 7.073687 5.078391 15 H 6.578744 7.123660 6.904062 7.073770 5.078445 16 H 6.528479 7.073720 7.073741 6.797088 5.047311 6 7 8 9 10 6 H 0.000000 7 C 2.087877 0.000000 8 H 3.043123 1.083944 0.000000 9 C 2.769387 1.491971 2.178389 0.000000 10 H 3.817099 2.178390 2.393108 1.083944 0.000000 11 C 2.822347 2.510000 3.407533 1.316598 2.070359 12 H 2.218721 2.769384 3.817097 2.087876 3.043122 13 C 4.290399 3.923666 4.685902 2.509653 2.714126 14 H 4.678214 4.543350 5.343848 3.215845 3.469135 15 H 4.678242 4.543414 5.343927 3.215873 3.469193 16 H 4.966821 4.144632 4.693627 2.652719 2.400826 11 12 13 14 15 11 C 0.000000 12 H 1.083748 0.000000 13 C 1.519326 2.208979 0.000000 14 H 2.158312 2.562744 1.088330 0.000000 15 H 2.158322 2.562779 1.088328 1.755270 0.000000 16 H 2.161157 3.096523 1.085353 1.763663 1.763658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.92D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048588 -0.286283 -0.000023 2 1 0 3.451991 -0.787769 -0.877653 3 1 0 3.452019 -0.787735 0.877617 4 1 0 3.398544 0.741103 -0.000053 5 6 0 1.530415 -0.345498 0.000024 6 1 0 1.109361 -1.344108 0.000069 7 6 0 0.745985 0.711905 -0.000005 8 1 0 1.196554 1.697766 -0.000044 9 6 0 -0.745986 0.711905 0.000042 10 1 0 -1.196555 1.697766 -0.000026 11 6 0 -1.530416 -0.345497 0.000027 12 1 0 -1.109360 -1.344107 -0.000008 13 6 0 -3.048587 -0.286284 -0.000027 14 1 0 -3.451963 -0.787739 -0.877690 15 1 0 -3.452043 -0.787767 0.877580 16 1 0 -3.398544 0.741102 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2454937 1.3570423 1.2654997 Leave Link 202 at Fri Dec 15 11:53:34 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4706424486 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:53:34 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.738D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:53:35 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:53:35 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Dec 15 11:53:35 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:53:36 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 598754 Integrals KEPT IN MEMORY IBUJAK length= 18040 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defining IBUGAM 2ND ORD PT ENERGY CV -0.012800 CU -0.000880 UV -0.004703 TOTAL -229.956974 WARNING! : large rotation I J = 24 22 Step scaled by 0.5445546323499909 ITN= 1 MaxIt= 64 E= -229.9385916524 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -229.9533890355 DE=-1.48D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -229.9620775911 DE=-8.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -229.9636965546 DE=-1.62D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -229.9640286209 DE=-3.32D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -229.9640972201 DE=-6.86D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -229.9641113987 DE=-1.42D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -229.9641143367 DE=-2.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -229.9641149472 DE=-6.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -229.9641150743 DE=-1.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -229.9641151009 DE=-2.65D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -229.9641151064 DE=-5.55D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2672891238 ( 1) 0.5438078 ( 4)-0.5241069 ( 10)-0.3712252 ( 12) 0.3156946 ( 5) 0.2714883 ( 17)-0.1942683 ( 3)-0.1874075 ( 9) 0.1576749 ( 16)-0.0882629 ( 20) 0.0879149 ( 18) 0.0688609 ( 11) 0.0205805 ( 2)-0.0000015 ( 13)-0.0000007 ( 6) 0.0000006 ( 19) 0.0000006 ( 8) 0.0000005 ( 14) 0.0000004 ( 15) 0.0000000 ( 7) 0.0000000 ( ( 2) EIGENVALUE -229.9641151076 ( 3) 0.5661683 ( 1)-0.5389082 ( 10)-0.4202553 ( 12) 0.2805333 ( 4)-0.2204746 ( 16) 0.1730216 ( 5) 0.1662079 ( 20)-0.1370843 ( 9) 0.0730426 ( 17)-0.0555064 ( 18)-0.0172740 ( 11) 0.0063748 ( 2) 0.0000033 ( 19)-0.0000008 ( 6) 0.0000004 ( 13)-0.0000003 ( 8) 0.0000003 ( 7)-0.0000002 ( 14) 0.0000001 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.158149D+01 2 0.816977D-09 0.103463D+01 3 -0.261480D-06 -0.171263D-09 0.999731D+00 4 0.353883D-09 -0.151555D-05 -0.717887D-09 0.384155D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:53:38 2017, MaxMem= 262144000 cpu: 2.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.709426 0.381084 0.381083 0.384301 0.381395 -0.024395 2 H 0.381084 0.623644 -0.022756 -0.021451 -0.022415 -0.001422 3 H 0.381083 -0.022756 0.623645 -0.021450 -0.022416 -0.001422 4 H 0.384301 -0.021451 -0.021450 0.621206 -0.020571 0.001602 5 C 0.381395 -0.022415 -0.022416 -0.020571 5.033921 0.392078 6 H -0.024395 -0.001422 -0.001422 0.001602 0.392078 0.614703 7 C -0.026306 0.001202 0.001202 -0.004235 0.365879 -0.029394 8 H -0.004898 0.000061 0.000061 0.000681 -0.031119 0.002279 9 C 0.000755 -0.000015 -0.000015 0.000014 -0.026060 -0.003817 10 H -0.000013 0.000000 0.000000 -0.000001 0.001173 0.000018 11 C 0.000004 0.000000 0.000000 -0.000001 -0.002565 -0.000545 12 H -0.000009 0.000001 0.000001 0.000000 -0.000545 -0.000233 13 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000009 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.026306 -0.004898 0.000755 -0.000013 0.000004 -0.000009 2 H 0.001202 0.000061 -0.000015 0.000000 0.000000 0.000001 3 H 0.001202 0.000061 -0.000015 0.000000 0.000000 0.000001 4 H -0.004235 0.000681 0.000014 -0.000001 -0.000001 0.000000 5 C 0.365879 -0.031119 -0.026060 0.001173 -0.002565 -0.000545 6 H -0.029394 0.002279 -0.003817 0.000018 -0.000545 -0.000233 7 C 4.943739 0.393613 0.465727 -0.025068 -0.026060 -0.003817 8 H 0.393613 0.613436 -0.025068 -0.004037 0.001173 0.000018 9 C 0.465727 -0.025068 4.943739 0.393613 0.365879 -0.029394 10 H -0.025068 -0.004037 0.393613 0.613436 -0.031119 0.002279 11 C -0.026060 0.001173 0.365879 -0.031119 5.033921 0.392078 12 H -0.003817 0.000018 -0.029394 0.002279 0.392078 0.614703 13 C 0.000755 -0.000013 -0.026306 -0.004898 0.381395 -0.024395 14 H -0.000015 0.000000 0.001202 0.000061 -0.022416 -0.001422 15 H -0.000015 0.000000 0.001202 0.000061 -0.022415 -0.001422 16 H 0.000014 -0.000001 -0.004235 0.000681 -0.020571 0.001602 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000004 0.000000 0.000000 -0.000001 6 H -0.000009 0.000001 0.000001 0.000000 7 C 0.000755 -0.000015 -0.000015 0.000014 8 H -0.000013 0.000000 0.000000 -0.000001 9 C -0.026306 0.001202 0.001202 -0.004235 10 H -0.004898 0.000061 0.000061 0.000681 11 C 0.381395 -0.022416 -0.022415 -0.020571 12 H -0.024395 -0.001422 -0.001422 0.001602 13 C 4.709425 0.381083 0.381084 0.384301 14 H 0.381083 0.623645 -0.022756 -0.021450 15 H 0.381084 -0.022756 0.623643 -0.021451 16 H 0.384301 -0.021450 -0.021451 0.621206 Mulliken charges: 1 1 C -0.182426 2 H 0.062066 3 H 0.062066 4 H 0.059905 5 C -0.048757 6 H 0.050555 7 C -0.057222 8 H 0.053813 9 C -0.057222 10 H 0.053813 11 C -0.048758 12 H 0.050555 13 C -0.182426 14 H 0.062066 15 H 0.062067 16 H 0.059905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001612 5 C 0.001798 7 C -0.003409 9 C -0.003409 11 C 0.001797 13 C 0.001612 Electronic spatial extent (au): = 961.7258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0359 Z= -0.0001 Tot= 0.0359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2019 YY= -35.4294 ZZ= -36.8275 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6177 YY= 0.3902 ZZ= -1.0079 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9435 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.9905 XXZ= -0.0001 XZZ= 0.0000 YZZ= -1.1118 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.2466 YYYY= -124.3702 ZZZZ= -42.8762 XXXY= 0.0000 XXXZ= -0.0008 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -195.7378 XXZZ= -183.5546 YYZZ= -29.2489 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.104706424486D+02 E-N=-9.571006612214D+02 KE= 2.292290356545D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 15 11:53:39 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:53:39 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLDRV: FMTGEN WAS CALLED 250494 TIMES. Leave Link 702 at Fri Dec 15 11:53:40 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:53:40 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole = 3.73704728D-07-1.41337052D-02-2.69538373D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001431969 0.004125060 0.005006034 2 1 -0.000309622 -0.001128186 -0.000878746 3 1 -0.000586820 -0.000751550 -0.001111814 4 1 -0.000364429 -0.000574298 -0.000503190 5 6 0.154429586 -0.037804794 -0.244461946 6 1 -0.003495938 -0.002356184 0.000311298 7 6 -0.133572291 0.089321647 0.303516298 8 1 0.001827171 0.001666895 0.000543878 9 6 -0.249562874 -0.225164368 -0.070441290 10 1 0.000963402 -0.000676970 -0.002242111 11 6 0.232981125 0.175164003 0.008784647 12 1 -0.002548012 0.000212130 0.003366477 13 6 -0.001633371 -0.004196641 -0.004882770 14 1 0.000350145 0.000667665 0.001255724 15 1 0.000075739 0.001045327 0.001021380 16 1 0.000014220 0.000450265 0.000716132 ------------------------------------------------------------------- Cartesian Forces: Max 0.303516298 RMS 0.091981726 Leave Link 716 at Fri Dec 15 11:53:40 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287569896 RMS 0.052331518 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52332D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00510 0.00510 0.00872 0.01649 0.01649 Eigenvalues --- 0.02076 0.02076 0.03192 0.03192 0.07083 Eigenvalues --- 0.07083 0.07186 0.07186 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.30432 0.30432 0.33235 Eigenvalues --- 0.35006 0.35006 0.35007 0.35007 0.35355 Eigenvalues --- 0.35355 0.35522 0.35522 0.35545 0.35545 Eigenvalues --- 0.62786 0.62787 RFO step: Lambda=-2.10467432D-01 EMin= 5.10292513D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.04755607 RMS(Int)= 0.00034675 Iteration 2 RMS(Cart)= 0.00055851 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000093 ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00068 0.00000 0.00071 0.00071 2.05735 R2 2.05664 0.00067 0.00000 0.00071 0.00071 2.05735 R3 2.05102 0.00047 0.00000 0.00049 0.00049 2.05151 R4 2.87111 -0.00293 0.00000 -0.00335 -0.00335 2.86776 R5 2.04799 -0.00420 0.00000 -0.00437 -0.00437 2.04361 R6 2.48801 0.28757 0.00000 0.20194 0.20194 2.68995 R7 2.04836 -0.00233 0.00000 -0.00242 -0.00242 2.04593 R8 2.81942 -0.08383 0.00000 -0.09092 -0.09092 2.72850 R9 2.04836 -0.00233 0.00000 -0.00242 -0.00242 2.04593 R10 2.48801 0.28757 0.00000 0.20194 0.20194 2.68995 R11 2.04799 -0.00420 0.00000 -0.00437 -0.00437 2.04361 R12 2.87111 -0.00293 0.00000 -0.00335 -0.00335 2.86776 R13 2.05665 0.00067 0.00000 0.00071 0.00071 2.05735 R14 2.05664 0.00068 0.00000 0.00071 0.00071 2.05735 R15 2.05102 0.00047 0.00000 0.00049 0.00049 2.05151 A1 1.87610 -0.00115 0.00000 -0.00168 -0.00168 1.87442 A2 1.89298 -0.00110 0.00000 -0.00182 -0.00182 1.89116 A3 1.93098 0.00146 0.00000 0.00236 0.00236 1.93334 A4 1.89299 -0.00110 0.00000 -0.00182 -0.00182 1.89116 A5 1.93096 0.00147 0.00000 0.00236 0.00236 1.93332 A6 1.93808 0.00029 0.00000 0.00038 0.00038 1.93846 A7 2.00880 0.00089 0.00000 0.00112 0.00112 2.00992 A8 2.17007 -0.00272 0.00000 -0.00372 -0.00372 2.16636 A9 2.10431 0.00182 0.00000 0.00260 0.00260 2.10691 A10 2.07464 0.00143 0.00000 0.00218 0.00218 2.07683 A11 2.20906 -0.00083 0.00000 -0.00113 -0.00113 2.20793 A12 1.99948 -0.00060 0.00000 -0.00105 -0.00105 1.99843 A13 1.99948 -0.00060 0.00000 -0.00105 -0.00105 1.99843 A14 2.20906 -0.00083 0.00000 -0.00113 -0.00113 2.20793 A15 2.07464 0.00143 0.00000 0.00218 0.00218 2.07683 A16 2.10431 0.00182 0.00000 0.00260 0.00260 2.10691 A17 2.17008 -0.00272 0.00000 -0.00372 -0.00372 2.16636 A18 2.00880 0.00089 0.00000 0.00112 0.00112 2.00992 A19 1.93096 0.00147 0.00000 0.00236 0.00236 1.93332 A20 1.93098 0.00146 0.00000 0.00236 0.00236 1.93333 A21 1.93808 0.00029 0.00000 0.00038 0.00038 1.93846 A22 1.87610 -0.00115 0.00000 -0.00168 -0.00168 1.87442 A23 1.89299 -0.00110 0.00000 -0.00182 -0.00182 1.89116 A24 1.89298 -0.00110 0.00000 -0.00182 -0.00182 1.89116 D1 1.03861 0.00022 0.00000 0.00046 0.00047 1.03908 D2 -2.10296 0.00022 0.00000 0.00046 0.00047 -2.10250 D3 -1.03859 -0.00022 0.00000 -0.00046 -0.00047 -1.03906 D4 2.10302 -0.00022 0.00000 -0.00046 -0.00047 2.10255 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D14 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D15 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D17 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D18 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D19 2.10296 -0.00022 0.00000 -0.00047 -0.00047 2.10249 D20 -2.10302 0.00022 0.00000 0.00046 0.00046 -2.10256 D21 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D22 -1.03857 -0.00022 0.00000 -0.00046 -0.00046 -1.03904 D23 1.03863 0.00022 0.00000 0.00047 0.00047 1.03910 D24 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 Item Value Threshold Converged? Maximum Force 0.287570 0.000450 NO RMS Force 0.052332 0.000300 NO Maximum Displacement 0.107026 0.001800 NO RMS Displacement 0.048093 0.001200 NO Predicted change in Energy=-9.690314D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:53:40 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.127751 0.097408 -0.676020 2 1 0 -4.350567 -0.647754 -0.837250 3 1 0 -5.275996 0.622229 -1.618285 4 1 0 -6.048931 -0.418524 -0.423448 5 6 0 -4.726013 1.065237 0.421651 6 1 0 -3.814057 1.616516 0.237456 7 6 0 -5.465963 1.263816 1.621351 8 1 0 -6.375170 0.697021 1.777041 9 6 0 -5.132509 2.168034 2.696493 10 1 0 -5.834294 2.163572 3.520890 11 6 0 -4.001373 3.030005 2.757949 12 1 0 -3.282781 3.056828 1.950233 13 6 0 -3.702714 3.961196 3.918403 14 1 0 -2.737451 3.725989 4.363625 15 1 0 -3.662800 4.996060 3.582636 16 1 0 -4.463268 3.880862 4.688893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088704 0.000000 3 H 1.088705 1.754791 0.000000 4 H 1.085611 1.763014 1.763017 0.000000 5 C 1.517553 2.158733 2.158721 2.160058 0.000000 6 H 2.206336 2.563153 2.563133 3.094001 1.081434 7 C 2.598617 3.308010 3.308015 2.711332 1.423461 8 H 2.816576 3.569587 3.569597 2.488579 2.166191 9 C 3.957443 4.585568 4.585565 4.155014 2.560528 10 H 4.730993 5.394292 5.394308 4.719226 3.469858 11 C 4.654138 5.154930 5.154947 5.119192 3.137468 12 H 4.365695 4.757537 4.757573 5.036270 2.895845 13 C 6.169953 6.654200 6.654234 6.598360 4.654137 14 H 6.654183 6.984331 7.201443 7.145555 5.154914 15 H 6.654249 7.201462 6.984439 7.145632 5.154961 16 H 6.598360 7.145581 7.145608 6.865499 5.119193 6 7 8 9 10 6 H 0.000000 7 C 2.183656 0.000000 8 H 3.126514 1.082661 0.000000 9 C 2.844178 1.443860 2.133888 0.000000 10 H 3.893786 2.133888 2.341864 1.082661 0.000000 11 C 2.895846 2.560527 3.469857 1.423460 2.166191 12 H 2.300078 2.844176 3.893784 2.183656 3.126514 13 C 4.365695 3.957443 4.730993 2.598617 2.816576 14 H 4.757544 4.585536 5.394262 3.307999 3.569564 15 H 4.757565 4.585595 5.394336 3.308025 3.569620 16 H 5.036271 4.155014 4.719226 2.711333 2.488580 11 12 13 14 15 11 C 0.000000 12 H 1.081434 0.000000 13 C 1.517553 2.206336 0.000000 14 H 2.158723 2.563127 1.088705 0.000000 15 H 2.158730 2.563157 1.088704 1.754792 0.000000 16 H 2.160058 3.094001 1.085611 1.763017 1.763014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.47D-07 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.084976 -0.310591 -0.000023 2 1 0 3.492175 -0.810237 -0.877416 3 1 0 3.492211 -0.810201 0.877376 4 1 0 3.432749 0.717808 -0.000054 5 6 0 1.568734 -0.373657 0.000025 6 1 0 1.150039 -1.370750 0.000070 7 6 0 0.721930 0.770529 -0.000006 8 1 0 1.170932 1.755694 -0.000044 9 6 0 -0.721930 0.770530 0.000041 10 1 0 -1.170932 1.755695 -0.000026 11 6 0 -1.568734 -0.373657 0.000026 12 1 0 -1.150039 -1.370749 -0.000011 13 6 0 -3.084976 -0.310591 -0.000026 14 1 0 -3.492156 -0.810205 -0.877448 15 1 0 -3.492228 -0.810236 0.877344 16 1 0 -3.432750 0.717807 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7738527 1.3249632 1.2269068 Leave Link 202 at Fri Dec 15 11:53:40 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.7122463223 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:53:41 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.064D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:53:41 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:53:41 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -230.618228155568 Leave Link 401 at Fri Dec 15 11:53:42 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:53:42 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 598754 Integrals KEPT IN MEMORY IBUJAK length= 18040 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000037 CU -0.001297 UV -0.000026 TOTAL -230.046331 ITN= 1 MaxIt= 64 E= -230.0449699737 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.0464834886 DE=-1.51D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.0466571298 DE=-1.74D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.0466667539 DE=-9.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.0466797045 DE=-1.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.0466886033 DE=-8.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.0466912605 DE=-2.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.0466934599 DE=-2.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.0466940525 DE=-5.93D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.0466942068 DE=-1.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.0466942763 DE=-6.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.0466943287 DE=-5.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.0466943345 DE=-5.84D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2587803774 ( 1) 0.6486056 ( 4)-0.4745276 ( 10)-0.3488311 ( 3)-0.2704950 ( 12) 0.2523843 ( 5) 0.2230022 ( 17)-0.1344086 ( 16)-0.1078298 ( 9) 0.0935721 ( 20) 0.0818428 ( 18) 0.0255455 ( 11)-0.0075071 ( 2) 0.0000016 ( 6)-0.0000007 ( 7) 0.0000006 ( 19)-0.0000002 ( 14) 0.0000002 ( 15) 0.0000001 ( 8) 0.0000001 ( 13)-0.0000001 ( ( 2) EIGENVALUE -230.0466943347 ( 3) 0.5619048 ( 10)-0.4364575 ( 1)-0.4154904 ( 4)-0.3536700 ( 5) 0.2812953 ( 12) 0.2592476 ( 16) 0.1549661 ( 20)-0.1337388 ( 18)-0.0754599 ( 9) 0.0382220 ( 11)-0.0247544 ( 17) 0.0069411 ( 2)-0.0000011 ( 19) 0.0000004 ( 7) 0.0000004 ( 6)-0.0000003 ( 8) 0.0000002 ( 13)-0.0000001 ( 14) 0.0000001 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.152470D+01 2 0.449090D-07 0.983260D+00 3 -0.558098D-08 -0.174620D-07 0.105875D+01 4 0.209896D-07 -0.143965D-06 -0.377612D-07 0.433295D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:53:44 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:53:45 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLDRV: FMTGEN WAS CALLED 245041 TIMES. Leave Link 702 at Fri Dec 15 11:53:45 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:53:46 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-1.50627367D-07 2.87169161D-03-2.74413064D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001752579 0.001542108 0.004579669 2 1 -0.000394304 -0.000556347 -0.000226454 3 1 -0.000493923 -0.000422544 -0.000310320 4 1 -0.000240111 -0.000705048 -0.000862572 5 6 0.060703831 -0.015401220 -0.096971810 6 1 -0.001625901 0.001034926 0.003609417 7 6 -0.051783460 0.031569787 0.112694322 8 1 0.001224215 -0.001772232 -0.004333427 9 6 -0.094154655 -0.083314226 -0.023913718 10 1 0.003096928 0.003304919 0.001704096 11 6 0.092038039 0.069558008 0.004051781 12 1 -0.002992934 -0.002673313 -0.000798943 13 6 -0.003584708 -0.003434540 -0.001332435 14 1 -0.000114478 0.000206859 0.000680387 15 1 -0.000212368 0.000341297 0.000595716 16 1 0.000286407 0.000721566 0.000834292 ------------------------------------------------------------------- Cartesian Forces: Max 0.112694322 RMS 0.035221225 Leave Link 716 at Fri Dec 15 11:53:46 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107242866 RMS 0.019459869 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19460D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.26D-02 DEPred=-9.69D-02 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0001D-01 Trust test= 8.52D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.00510 0.00872 0.01650 0.01650 Eigenvalues --- 0.02078 0.02078 0.03192 0.03192 0.07071 Eigenvalues --- 0.07071 0.07160 0.07160 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21963 0.22000 Eigenvalues --- 0.22000 0.22000 0.30432 0.30432 0.34377 Eigenvalues --- 0.35006 0.35006 0.35007 0.35007 0.35355 Eigenvalues --- 0.35355 0.35522 0.35524 0.35545 0.35555 Eigenvalues --- 0.62787 0.88347 RFO step: Lambda=-4.48482069D-03 EMin= 5.10292513D-03 Quartic linear search produced a step of 0.80684. Iteration 1 RMS(Cart)= 0.03353056 RMS(Int)= 0.00090971 Iteration 2 RMS(Cart)= 0.00141224 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000827 ITry= 1 IFail=0 DXMaxC= 8.66D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00013 0.00057 -0.00045 0.00013 2.05748 R2 2.05735 0.00013 0.00057 -0.00045 0.00012 2.05748 R3 2.05151 0.00034 0.00039 0.00094 0.00133 2.05284 R4 2.86776 -0.00145 -0.00270 -0.00305 -0.00575 2.86201 R5 2.04361 -0.00146 -0.00353 -0.00042 -0.00395 2.03966 R6 2.68995 0.10724 0.16293 0.00889 0.17182 2.86177 R7 2.04593 -0.00072 -0.00196 0.00019 -0.00176 2.04417 R8 2.72850 -0.02441 -0.07335 0.01397 -0.05939 2.66911 R9 2.04593 -0.00072 -0.00196 0.00019 -0.00177 2.04417 R10 2.68995 0.10724 0.16293 0.00889 0.17182 2.86177 R11 2.04361 -0.00146 -0.00353 -0.00042 -0.00395 2.03966 R12 2.86776 -0.00145 -0.00270 -0.00305 -0.00575 2.86201 R13 2.05735 0.00013 0.00057 -0.00045 0.00012 2.05748 R14 2.05735 0.00013 0.00057 -0.00045 0.00013 2.05748 R15 2.05151 0.00034 0.00039 0.00094 0.00133 2.05284 A1 1.87442 -0.00040 -0.00136 0.00001 -0.00136 1.87305 A2 1.89116 -0.00099 -0.00147 -0.00808 -0.00957 1.88159 A3 1.93334 0.00054 0.00190 0.00182 0.00370 1.93704 A4 1.89116 -0.00099 -0.00147 -0.00809 -0.00958 1.88159 A5 1.93332 0.00054 0.00191 0.00185 0.00373 1.93705 A6 1.93846 0.00119 0.00031 0.01168 0.01197 1.95043 A7 2.00992 0.00630 0.00090 0.06033 0.06123 2.07116 A8 2.16636 -0.00478 -0.00300 -0.03209 -0.03509 2.13127 A9 2.10691 -0.00151 0.00210 -0.02824 -0.02615 2.08076 A10 2.07683 -0.00375 0.00176 -0.04856 -0.04680 2.03003 A11 2.20793 -0.00228 -0.00091 -0.01644 -0.01735 2.19058 A12 1.99843 0.00604 -0.00085 0.06499 0.06415 2.06258 A13 1.99843 0.00604 -0.00085 0.06499 0.06415 2.06258 A14 2.20793 -0.00228 -0.00091 -0.01644 -0.01735 2.19058 A15 2.07683 -0.00375 0.00176 -0.04856 -0.04680 2.03003 A16 2.10691 -0.00151 0.00210 -0.02824 -0.02614 2.08076 A17 2.16636 -0.00478 -0.00300 -0.03209 -0.03509 2.13127 A18 2.00992 0.00630 0.00090 0.06033 0.06123 2.07116 A19 1.93332 0.00054 0.00191 0.00185 0.00374 1.93706 A20 1.93333 0.00054 0.00190 0.00182 0.00370 1.93703 A21 1.93846 0.00119 0.00031 0.01168 0.01197 1.95043 A22 1.87442 -0.00040 -0.00136 0.00001 -0.00136 1.87305 A23 1.89116 -0.00099 -0.00147 -0.00809 -0.00958 1.88159 A24 1.89116 -0.00099 -0.00147 -0.00808 -0.00957 1.88159 D1 1.03908 0.00010 0.00038 0.00119 0.00157 1.04064 D2 -2.10250 0.00010 0.00038 0.00119 0.00157 -2.10093 D3 -1.03906 -0.00010 -0.00038 -0.00118 -0.00155 -1.04061 D4 2.10255 -0.00010 -0.00038 -0.00118 -0.00155 2.10100 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D11 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D12 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D13 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D14 3.14153 0.00000 0.00000 0.00004 0.00004 3.14158 D15 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D16 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D17 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14147 D18 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 D19 2.10249 -0.00010 -0.00038 -0.00121 -0.00158 2.10091 D20 -2.10256 0.00010 0.00038 0.00116 0.00154 -2.10102 D21 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D22 -1.03904 -0.00010 -0.00037 -0.00117 -0.00155 -1.04058 D23 1.03910 0.00010 0.00038 0.00120 0.00158 1.04068 D24 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 Item Value Threshold Converged? Maximum Force 0.107243 0.000450 NO RMS Force 0.019460 0.000300 NO Maximum Displacement 0.086622 0.001800 NO RMS Displacement 0.033002 0.001200 NO Predicted change in Energy=-1.313666D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:53:46 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.122370 0.092404 -0.690571 2 1 0 -4.356111 -0.663071 -0.856483 3 1 0 -5.281130 0.606349 -1.637184 4 1 0 -6.044405 -0.420715 -0.432424 5 6 0 -4.699800 1.065205 0.390555 6 1 0 -3.795327 1.636722 0.248155 7 6 0 -5.504548 1.258671 1.658748 8 1 0 -6.402171 0.662365 1.752687 9 6 0 -5.178348 2.143202 2.710490 10 1 0 -5.840004 2.186610 3.565159 11 6 0 -3.967253 3.051418 2.752350 12 1 0 -3.275567 3.045783 1.923784 13 6 0 -3.691449 3.972124 3.922809 14 1 0 -2.731358 3.742242 4.381939 15 1 0 -3.656290 5.011732 3.601250 16 1 0 -4.455507 3.887455 4.690355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088771 0.000000 3 H 1.088770 1.754019 0.000000 4 H 1.086315 1.757526 1.757525 0.000000 5 C 1.514510 2.158742 2.158755 2.166383 0.000000 6 H 2.242134 2.612232 2.612237 3.123233 1.079343 7 C 2.650573 3.367253 3.367285 2.735833 1.514385 8 H 2.816427 3.570843 3.570868 2.464908 2.217149 9 C 3.971917 4.612434 4.612457 4.147485 2.602534 10 H 4.797076 5.465670 5.465706 4.777091 3.554677 11 C 4.684417 5.193488 5.193520 5.149083 3.171710 12 H 4.355224 4.759523 4.759581 5.023423 2.881305 13 C 6.195404 6.690923 6.690968 6.618269 4.684417 14 H 6.690935 7.034748 7.250173 7.175275 5.193499 15 H 6.690957 7.250140 7.034821 7.175312 5.193510 16 H 6.618268 7.175276 7.175309 6.879519 5.149082 6 7 8 9 10 6 H 0.000000 7 C 2.248140 0.000000 8 H 3.163641 1.081727 0.000000 9 C 2.869210 1.412432 2.146627 0.000000 10 H 3.935175 2.146627 2.434011 1.081727 0.000000 11 C 2.881305 2.602534 3.554677 1.514385 2.217149 12 H 2.250185 2.869210 3.935175 2.248140 3.163641 13 C 4.355224 3.971917 4.797076 2.650573 2.816427 14 H 4.759561 4.612426 5.465663 3.367258 3.570826 15 H 4.759545 4.612466 5.465715 3.367281 3.570886 16 H 5.023423 4.147485 4.777090 2.735832 2.464907 11 12 13 14 15 11 C 0.000000 12 H 1.079343 0.000000 13 C 1.514510 2.242135 0.000000 14 H 2.158757 2.612230 1.088771 0.000000 15 H 2.158740 2.612240 1.088771 1.754019 0.000000 16 H 2.166382 3.123233 1.086315 1.757525 1.757526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.81D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097702 -0.321770 -0.000009 2 1 0 3.517368 -0.811812 -0.877028 3 1 0 3.517415 -0.811803 0.876991 4 1 0 3.439760 0.709285 -0.000023 5 6 0 1.585855 -0.411540 0.000016 6 1 0 1.125093 -1.387593 0.000040 7 6 0 0.706216 0.821179 -0.000013 8 1 0 1.217006 1.774713 -0.000022 9 6 0 -0.706216 0.821179 0.000027 10 1 0 -1.217005 1.774712 -0.000017 11 6 0 -1.585855 -0.411540 0.000024 12 1 0 -1.125093 -1.387594 -0.000049 13 6 0 -3.097702 -0.321770 -0.000016 14 1 0 -3.517380 -0.811768 -0.877053 15 1 0 -3.517405 -0.811846 0.876966 16 1 0 -3.439759 0.709286 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7231392 1.3127121 1.2075720 Leave Link 202 at Fri Dec 15 11:53:46 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.3045120938 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:53:47 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.149D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:53:47 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:53:47 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -230.579207008395 Leave Link 401 at Fri Dec 15 11:53:48 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:53:48 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 598754 Integrals KEPT IN MEMORY IBUJAK length= 18040 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000022 CU -0.001278 UV -0.000024 TOTAL -230.065168 ITN= 1 MaxIt= 64 E= -230.0638447846 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.0650792382 DE=-1.23D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.0652988707 DE=-2.20D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.0655324024 DE=-2.34D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.0656192219 DE=-8.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.0656235647 DE=-4.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.0656238633 DE=-2.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.0656238871 DE=-2.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.0656238892 DE=-2.07D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2254950433 ( 1) 0.8014560 ( 3)-0.3681735 ( 4)-0.2887301 ( 10) 0.2827344 ( 12)-0.1487646 ( 16)-0.1285015 ( 5)-0.0933617 ( 20) 0.0826030 ( 17) 0.0542359 ( 11)-0.0384859 ( 18)-0.0138373 ( 9)-0.0039187 ( 2) 0.0000013 ( 6)-0.0000004 ( 19)-0.0000002 ( 7)-0.0000001 ( 8)-0.0000001 ( 14) 0.0000000 ( 13) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -230.0656238894 ( 4) 0.5306256 ( 3)-0.5229048 ( 5) 0.4339783 ( 10)-0.3749972 ( 18) 0.1647881 ( 11) 0.1427488 ( 16)-0.1320179 ( 1) 0.1226367 ( 17) 0.1142553 ( 9) 0.1015843 ( 12) 0.0829246 ( 20) 0.0761318 ( 2) 0.0000006 ( 6) 0.0000004 ( 7) 0.0000003 ( 8) 0.0000002 ( 19)-0.0000002 ( 15)-0.0000001 ( 14)-0.0000001 ( 13)-0.0000001 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145059D+01 2 -0.411898D-08 0.997594D+00 3 0.480363D-07 0.356554D-08 0.106142D+01 4 0.508523D-09 -0.146304D-06 -0.364835D-08 0.490405D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:53:50 2017, MaxMem= 262144000 cpu: 2.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:53:50 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLDRV: FMTGEN WAS CALLED 241733 TIMES. Leave Link 702 at Fri Dec 15 11:53:51 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:53:51 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-4.26554791D-10 6.78718146D-03-2.47827863D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373321 -0.000426651 -0.001131814 2 1 0.000220096 -0.000053823 -0.000229966 3 1 0.000165118 0.000024187 -0.000276088 4 1 0.000320951 0.001001374 0.001248170 5 6 0.000027739 -0.000271992 -0.000478683 6 1 0.000594850 -0.000149705 -0.000948192 7 6 -0.009211941 -0.021453128 -0.023968342 8 1 -0.000422425 -0.000178897 0.000209753 9 6 0.006220773 0.020391379 0.025788807 10 1 -0.000397795 -0.000111891 0.000289286 11 6 0.000268175 0.000380189 0.000296404 12 1 0.000901475 0.000679136 0.000038837 13 6 0.000844511 0.000857712 0.000391358 14 1 0.000291713 0.000137633 -0.000001657 15 1 0.000235861 0.000215290 -0.000047487 16 1 -0.000432423 -0.001040812 -0.001180386 ------------------------------------------------------------------- Cartesian Forces: Max 0.025788807 RMS 0.006849214 Leave Link 716 at Fri Dec 15 11:53:51 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034345765 RMS 0.004387532 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43875D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-02 DEPred=-1.31D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 8.4853D-01 8.8970D-01 Trust test= 1.44D+00 RLast= 2.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.00510 0.00872 0.01590 0.01590 Eigenvalues --- 0.02013 0.02013 0.03192 0.03192 0.06979 Eigenvalues --- 0.06979 0.07101 0.07103 0.15849 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16249 0.21786 0.22000 Eigenvalues --- 0.22000 0.22001 0.30411 0.30432 0.33886 Eigenvalues --- 0.35006 0.35006 0.35007 0.35007 0.35355 Eigenvalues --- 0.35357 0.35522 0.35524 0.35545 0.35563 Eigenvalues --- 0.62787 0.68377 RFO step: Lambda=-3.29289245D-03 EMin= 5.10292513D-03 Quartic linear search produced a step of -0.03857. Iteration 1 RMS(Cart)= 0.02717694 RMS(Int)= 0.00005152 Iteration 2 RMS(Cart)= 0.00005207 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 ITry= 1 IFail=0 DXMaxC= 5.69D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00023 0.00000 0.00066 0.00066 2.05814 R2 2.05748 0.00023 0.00000 0.00066 0.00066 2.05814 R3 2.05284 -0.00045 -0.00005 -0.00109 -0.00114 2.05169 R4 2.86201 -0.00037 0.00022 -0.00172 -0.00150 2.86051 R5 2.03966 0.00054 0.00015 0.00096 0.00111 2.04078 R6 2.86177 0.00241 -0.00663 0.02542 0.01879 2.88056 R7 2.04417 0.00047 0.00007 0.00100 0.00107 2.04524 R8 2.66911 0.03435 0.00229 0.08935 0.09164 2.76075 R9 2.04417 0.00047 0.00007 0.00100 0.00107 2.04524 R10 2.86177 0.00241 -0.00663 0.02542 0.01879 2.88056 R11 2.03966 0.00054 0.00015 0.00096 0.00111 2.04078 R12 2.86201 -0.00037 0.00022 -0.00172 -0.00150 2.86051 R13 2.05748 0.00023 0.00000 0.00066 0.00066 2.05814 R14 2.05748 0.00023 0.00000 0.00066 0.00066 2.05814 R15 2.05284 -0.00045 -0.00005 -0.00109 -0.00114 2.05169 A1 1.87305 -0.00019 0.00005 0.00037 0.00041 1.87346 A2 1.88159 0.00084 0.00037 0.00341 0.00378 1.88536 A3 1.93704 0.00048 -0.00014 0.00360 0.00345 1.94048 A4 1.88159 0.00084 0.00037 0.00341 0.00378 1.88536 A5 1.93705 0.00047 -0.00014 0.00358 0.00342 1.94048 A6 1.95043 -0.00233 -0.00046 -0.01383 -0.01429 1.93615 A7 2.07116 -0.00081 -0.00236 -0.00132 -0.00369 2.06747 A8 2.13127 -0.00040 0.00135 -0.00412 -0.00277 2.12850 A9 2.08076 0.00121 0.00101 0.00544 0.00645 2.08721 A10 2.03003 0.00020 0.00180 -0.00144 0.00036 2.03039 A11 2.19058 -0.00001 0.00067 -0.00121 -0.00054 2.19003 A12 2.06258 -0.00019 -0.00247 0.00265 0.00018 2.06276 A13 2.06258 -0.00019 -0.00247 0.00265 0.00018 2.06276 A14 2.19058 -0.00001 0.00067 -0.00121 -0.00054 2.19003 A15 2.03003 0.00020 0.00180 -0.00144 0.00036 2.03039 A16 2.08076 0.00121 0.00101 0.00544 0.00645 2.08721 A17 2.13127 -0.00040 0.00135 -0.00412 -0.00277 2.12850 A18 2.07116 -0.00081 -0.00236 -0.00132 -0.00369 2.06747 A19 1.93706 0.00047 -0.00014 0.00358 0.00342 1.94048 A20 1.93703 0.00048 -0.00014 0.00360 0.00345 1.94048 A21 1.95043 -0.00233 -0.00046 -0.01383 -0.01429 1.93615 A22 1.87305 -0.00019 0.00005 0.00037 0.00041 1.87346 A23 1.88159 0.00084 0.00037 0.00341 0.00378 1.88536 A24 1.88159 0.00084 0.00037 0.00341 0.00378 1.88536 D1 1.04064 0.00019 -0.00006 0.00258 0.00252 1.04317 D2 -2.10093 0.00019 -0.00006 0.00258 0.00253 -2.09841 D3 -1.04061 -0.00019 0.00006 -0.00258 -0.00253 -1.04314 D4 2.10100 -0.00019 0.00006 -0.00258 -0.00252 2.09847 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D12 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D13 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D15 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D16 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D17 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 2.10091 -0.00019 0.00006 -0.00261 -0.00256 2.09835 D20 -2.10102 0.00019 -0.00006 0.00255 0.00249 -2.09853 D21 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D22 -1.04058 -0.00019 0.00006 -0.00257 -0.00252 -1.04310 D23 1.04068 0.00019 -0.00006 0.00259 0.00253 1.04321 D24 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 Item Value Threshold Converged? Maximum Force 0.034346 0.000450 NO RMS Force 0.004388 0.000300 NO Maximum Displacement 0.056865 0.001800 NO RMS Displacement 0.027165 0.001200 NO Predicted change in Energy=-1.694316D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:53:51 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.127509 0.075144 -0.712536 2 1 0 -4.365251 -0.684590 -0.879717 3 1 0 -5.290715 0.585431 -1.660772 4 1 0 -6.049587 -0.428605 -0.439089 5 6 0 -4.702467 1.048290 0.366195 6 1 0 -3.796626 1.617292 0.218063 7 6 0 -5.513043 1.242459 1.642455 8 1 0 -6.411095 0.645751 1.736275 9 6 0 -5.175646 2.157362 2.730306 10 1 0 -5.837535 2.200929 3.585505 11 6 0 -3.956366 3.071266 2.771694 12 1 0 -3.260745 3.070016 1.945641 13 6 0 -3.683497 3.990380 3.943064 14 1 0 -2.725322 3.761883 4.407683 15 1 0 -3.650660 5.032002 3.626638 16 1 0 -4.455574 3.893486 4.700212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089120 0.000000 3 H 1.089119 1.754845 0.000000 4 H 1.085709 1.759735 1.759735 0.000000 5 C 1.513716 2.160760 2.160757 2.155095 0.000000 6 H 2.239528 2.612876 2.612865 3.113419 1.079932 7 C 2.656548 3.375247 3.375267 2.722712 1.524328 8 H 2.823095 3.577527 3.577545 2.452986 2.226785 9 C 4.023818 4.665372 4.665381 4.182830 2.653857 10 H 4.847294 5.516524 5.516545 4.812148 3.602903 11 C 4.742171 5.254183 5.254200 5.190356 3.230406 12 H 4.418142 4.826971 4.827024 5.070003 2.942888 13 C 6.252108 6.751248 6.751282 6.658009 4.742171 14 H 6.751237 7.100500 7.314181 7.218181 5.254171 15 H 6.751294 7.314185 7.100598 7.218256 5.254212 16 H 6.658009 7.218209 7.218228 6.901722 5.190356 6 7 8 9 10 6 H 0.000000 7 C 2.261743 0.000000 8 H 3.175581 1.082294 0.000000 9 C 2.916288 1.460926 2.190754 0.000000 10 H 3.980654 2.190753 2.483384 1.082294 0.000000 11 C 2.942888 2.653857 3.602903 1.524328 2.226785 12 H 2.319936 2.916288 3.980654 2.261743 3.175581 13 C 4.418142 4.023818 4.847293 2.656547 2.823095 14 H 4.826995 4.665337 5.516487 3.375229 3.577489 15 H 4.827000 4.665415 5.516582 3.375285 3.577582 16 H 5.070003 4.182829 4.812148 2.722712 2.452986 11 12 13 14 15 11 C 0.000000 12 H 1.079932 0.000000 13 C 1.513716 2.239528 0.000000 14 H 2.160760 2.612854 1.089119 0.000000 15 H 2.160758 2.612886 1.089119 1.754845 0.000000 16 H 2.155095 3.113419 1.085709 1.759735 1.759735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.02D-06 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126054 -0.322792 -0.000014 2 1 0 3.550257 -0.808956 -0.877441 3 1 0 3.550292 -0.808939 0.877405 4 1 0 3.450861 0.713193 -0.000030 5 6 0 1.615203 -0.415875 0.000021 6 1 0 1.159968 -1.395168 0.000052 7 6 0 0.730463 0.825419 -0.000014 8 1 0 1.241692 1.779361 -0.000031 9 6 0 -0.730463 0.825419 0.000030 10 1 0 -1.241692 1.779360 -0.000011 11 6 0 -1.615203 -0.415875 0.000032 12 1 0 -1.159968 -1.395168 -0.000062 13 6 0 -3.126054 -0.322792 -0.000019 14 1 0 -3.550243 -0.808893 -0.877487 15 1 0 -3.550306 -0.809002 0.877358 16 1 0 -3.450861 0.713193 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6148438 1.2836943 1.1820454 Leave Link 202 at Fri Dec 15 11:53:51 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 202.6661887611 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:53:52 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.156D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:53:52 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:53:52 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -230.571805791825 Leave Link 401 at Fri Dec 15 11:53:53 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:53:53 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 598754 Integrals KEPT IN MEMORY IBUJAK length= 18040 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV -0.000002 CU -0.000154 UV -0.000001 TOTAL -230.066093 ITN= 1 MaxIt= 64 E= -230.0659354009 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.0661291072 DE=-1.94D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.0661434324 DE=-1.43D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.0661444963 DE=-1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.0661445808 DE=-8.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.0661445878 DE=-6.97D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2217677573 ( 1) 0.7400436 ( 4)-0.3645441 ( 3)-0.3484616 ( 10)-0.3245652 ( 12) 0.1904499 ( 5) 0.1506807 ( 16)-0.1323047 ( 20) 0.0904159 ( 17)-0.0804910 ( 11)-0.0298497 ( 9) 0.0251545 ( 18)-0.0041322 ( 2)-0.0000002 ( 6) 0.0000001 ( 19) 0.0000000 ( 7) 0.0000000 ( 13) 0.0000000 ( 8) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -230.0661445884 ( 3) 0.5258603 ( 4)-0.4729697 ( 10)-0.4267167 ( 5) 0.3885812 ( 1)-0.2488874 ( 12) 0.1726421 ( 16) 0.1494902 ( 18)-0.1476355 ( 20)-0.1118024 ( 11)-0.0909493 ( 17) 0.0902860 ( 9)-0.0432580 ( 2) 0.0000001 ( 6) 0.0000001 ( 7) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145287D+01 2 0.115607D-09 0.990767D+00 3 -0.645290D-07 -0.679968D-10 0.105549D+01 4 0.516632D-10 -0.174730D-06 -0.109992D-09 0.500869D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:53:55 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:53:55 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLDRV: FMTGEN WAS CALLED 237932 TIMES. Leave Link 702 at Fri Dec 15 11:53:55 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:53:56 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-4.75721764D-08 2.50065631D-03-3.16930646D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679187 -0.000509752 -0.000023832 2 1 -0.000064753 0.000160343 0.000118556 3 1 0.000038004 0.000019272 0.000204911 4 1 -0.000140035 -0.000289285 -0.000304405 5 6 0.001569018 0.001452304 0.000501334 6 1 0.000229334 0.000372194 0.000333843 7 6 0.004718271 0.012459245 0.014668932 8 1 -0.000461350 0.000461616 0.001296772 9 6 -0.004433948 -0.012359858 -0.014840773 10 1 -0.000991408 -0.000976796 -0.000412921 11 6 0.000807197 -0.000605648 -0.001950426 12 1 -0.000016915 -0.000298413 -0.000461768 13 6 -0.000450531 0.000108072 0.000712092 14 1 -0.000144770 -0.000057093 -0.000139785 15 1 -0.000042137 -0.000198361 -0.000053572 16 1 0.000063210 0.000262162 0.000351043 ------------------------------------------------------------------- Cartesian Forces: Max 0.014840773 RMS 0.004087132 Leave Link 716 at Fri Dec 15 11:53:56 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022556334 RMS 0.002912065 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29121D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.21D-04 DEPred=-1.69D-03 R= 3.07D-01 Trust test= 3.07D-01 RLast= 9.90D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.00510 0.00872 0.01597 0.01597 Eigenvalues --- 0.02013 0.02013 0.03192 0.03192 0.07066 Eigenvalues --- 0.07066 0.07073 0.07075 0.15887 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16139 0.16382 0.21282 0.22000 Eigenvalues --- 0.22000 0.22020 0.30432 0.30435 0.35006 Eigenvalues --- 0.35006 0.35007 0.35007 0.35355 0.35355 Eigenvalues --- 0.35492 0.35522 0.35537 0.35545 0.49171 Eigenvalues --- 0.62787 0.73705 RFO step: Lambda=-4.94573288D-05 EMin= 5.10292513D-03 Quartic linear search produced a step of -0.41322. Iteration 1 RMS(Cart)= 0.01735286 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 ITry= 1 IFail=0 DXMaxC= 4.01D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00018 -0.00027 -0.00004 -0.00032 2.05782 R2 2.05814 -0.00018 -0.00027 -0.00004 -0.00032 2.05782 R3 2.05169 0.00018 0.00047 -0.00020 0.00027 2.05196 R4 2.86051 0.00064 0.00062 0.00077 0.00139 2.86189 R5 2.04078 0.00034 -0.00046 0.00118 0.00072 2.04150 R6 2.88056 -0.00034 -0.00776 0.00123 -0.00653 2.87403 R7 2.04524 0.00024 -0.00044 0.00092 0.00048 2.04572 R8 2.76075 -0.02256 -0.03787 0.00061 -0.03726 2.72349 R9 2.04524 0.00024 -0.00044 0.00092 0.00048 2.04572 R10 2.88056 -0.00034 -0.00776 0.00123 -0.00653 2.87403 R11 2.04078 0.00034 -0.00046 0.00118 0.00072 2.04150 R12 2.86051 0.00064 0.00062 0.00077 0.00139 2.86189 R13 2.05814 -0.00018 -0.00027 -0.00004 -0.00032 2.05782 R14 2.05814 -0.00018 -0.00027 -0.00004 -0.00032 2.05782 R15 2.05169 0.00018 0.00047 -0.00020 0.00027 2.05196 A1 1.87346 0.00012 -0.00017 -0.00021 -0.00038 1.87309 A2 1.88536 -0.00015 -0.00156 0.00135 -0.00021 1.88516 A3 1.94048 -0.00025 -0.00142 0.00001 -0.00142 1.93907 A4 1.88536 -0.00015 -0.00156 0.00136 -0.00020 1.88516 A5 1.94048 -0.00025 -0.00142 0.00000 -0.00141 1.93907 A6 1.93615 0.00067 0.00590 -0.00236 0.00355 1.93969 A7 2.06747 0.00074 0.00152 0.00076 0.00228 2.06976 A8 2.12850 -0.00059 0.00114 -0.00234 -0.00119 2.12731 A9 2.08721 -0.00014 -0.00267 0.00158 -0.00109 2.08612 A10 2.03039 0.00247 -0.00015 0.00835 0.00820 2.03859 A11 2.19003 -0.00201 0.00022 -0.00545 -0.00523 2.18480 A12 2.06276 -0.00046 -0.00007 -0.00289 -0.00297 2.05979 A13 2.06276 -0.00046 -0.00007 -0.00289 -0.00297 2.05979 A14 2.19003 -0.00201 0.00022 -0.00545 -0.00523 2.18480 A15 2.03039 0.00247 -0.00015 0.00835 0.00820 2.03859 A16 2.08721 -0.00014 -0.00267 0.00158 -0.00109 2.08612 A17 2.12850 -0.00059 0.00114 -0.00234 -0.00119 2.12731 A18 2.06747 0.00074 0.00152 0.00076 0.00228 2.06976 A19 1.94048 -0.00025 -0.00142 0.00000 -0.00141 1.93907 A20 1.94048 -0.00025 -0.00142 0.00001 -0.00142 1.93906 A21 1.93615 0.00067 0.00590 -0.00236 0.00355 1.93969 A22 1.87346 0.00012 -0.00017 -0.00021 -0.00038 1.87309 A23 1.88536 -0.00015 -0.00156 0.00135 -0.00020 1.88516 A24 1.88536 -0.00015 -0.00156 0.00135 -0.00021 1.88516 D1 1.04317 -0.00009 -0.00104 -0.00013 -0.00117 1.04199 D2 -2.09841 -0.00009 -0.00104 -0.00013 -0.00117 -2.09958 D3 -1.04314 0.00009 0.00104 0.00013 0.00118 -1.04197 D4 2.09847 0.00009 0.00104 0.00013 0.00118 2.09965 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -3.14158 0.00000 0.00000 0.00001 0.00002 -3.14157 D12 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D13 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D14 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D15 -0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00007 D16 -3.14152 0.00000 0.00000 0.00001 0.00000 -3.14151 D17 3.14145 0.00000 0.00001 -0.00002 -0.00001 3.14144 D18 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D19 2.09835 0.00009 0.00106 0.00013 0.00118 2.09954 D20 -2.09853 -0.00009 -0.00103 -0.00013 -0.00117 -2.09969 D21 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D22 -1.04310 0.00009 0.00104 0.00015 0.00119 -1.04191 D23 1.04321 -0.00009 -0.00105 -0.00011 -0.00116 1.04205 D24 -3.14154 0.00000 -0.00001 0.00002 0.00002 -3.14152 Item Value Threshold Converged? Maximum Force 0.022556 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.040070 0.001800 NO RMS Displacement 0.017358 0.001200 NO Predicted change in Energy=-4.328676D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:53:56 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121104 0.086809 -0.701157 2 1 0 -4.355732 -0.669747 -0.867427 3 1 0 -5.280910 0.599908 -1.648262 4 1 0 -6.043083 -0.421190 -0.434759 5 6 0 -4.700756 1.058883 0.381404 6 1 0 -3.795532 1.631108 0.239267 7 6 0 -5.514757 1.247219 1.652223 8 1 0 -6.413609 0.651715 1.748921 9 6 0 -5.181912 2.149774 2.725392 10 1 0 -5.845843 2.191132 3.579438 11 6 0 -3.963140 3.058880 2.759564 12 1 0 -3.271070 3.052921 1.930058 13 6 0 -3.685063 3.980430 3.928741 14 1 0 -2.725327 3.750883 4.389209 15 1 0 -3.650416 5.020623 3.608407 16 1 0 -4.453385 3.889147 4.690599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088952 0.000000 3 H 1.088952 1.754332 0.000000 4 H 1.085853 1.759583 1.759584 0.000000 5 C 1.514449 2.160273 2.160272 2.158374 0.000000 6 H 2.241963 2.613911 2.613902 3.117326 1.080313 7 C 2.653283 3.371458 3.371482 2.723639 1.520871 8 H 2.827114 3.581396 3.581416 2.461072 2.229294 9 C 4.000095 4.641187 4.641199 4.163895 2.629798 10 H 4.824616 5.493602 5.493631 4.793423 3.580592 11 C 4.706451 5.216498 5.216511 5.161468 3.193699 12 H 4.375356 4.781284 4.781328 5.034467 2.901469 13 C 6.217593 6.713954 6.713987 6.631339 4.706451 14 H 6.713941 7.059207 7.273974 7.189184 5.216482 15 H 6.713999 7.273986 7.059306 7.189254 5.216527 16 H 6.631339 7.189207 7.189231 6.882982 5.161468 6 7 8 9 10 6 H 0.000000 7 C 2.258218 0.000000 8 H 3.176884 1.082548 0.000000 9 C 2.893420 1.441208 2.171347 0.000000 10 H 3.959059 2.171347 2.458242 1.082548 0.000000 11 C 2.901469 2.629798 3.580592 1.520871 2.229294 12 H 2.270548 2.893420 3.959059 2.258218 3.176884 13 C 4.375356 4.000095 4.824616 2.653283 2.827114 14 H 4.781297 4.641158 5.493576 3.371446 3.581365 15 H 4.781315 4.641228 5.493657 3.371494 3.581447 16 H 5.034467 4.163895 4.793423 2.723639 2.461072 11 12 13 14 15 11 C 0.000000 12 H 1.080313 0.000000 13 C 1.514449 2.241963 0.000000 14 H 2.160276 2.613887 1.088952 0.000000 15 H 2.160270 2.613926 1.088952 1.754332 0.000000 16 H 2.158374 3.117326 1.085853 1.759584 1.759583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.75D-06 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.108796 -0.326841 -0.000012 2 1 0 3.529612 -0.816021 -0.877186 3 1 0 3.529645 -0.816020 0.877146 4 1 0 3.441491 0.706789 -0.000021 5 6 0 1.596850 -0.413870 0.000017 6 1 0 1.135274 -1.390611 0.000039 7 6 0 0.720604 0.829208 -0.000014 8 1 0 1.229121 1.784886 -0.000020 9 6 0 -0.720604 0.829208 0.000028 10 1 0 -1.229121 1.784886 -0.000023 11 6 0 -1.596850 -0.413870 0.000039 12 1 0 -1.135274 -1.390611 -0.000053 13 6 0 -3.108796 -0.326841 -0.000021 14 1 0 -3.529596 -0.815981 -0.877225 15 1 0 -3.529661 -0.816060 0.877108 16 1 0 -3.441491 0.706789 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5479897 1.3010063 1.1960938 Leave Link 202 at Fri Dec 15 11:53:56 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.4146974015 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:53:57 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.155D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:53:57 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:53:57 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -230.575009609925 Leave Link 401 at Fri Dec 15 11:53:58 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:53:58 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 598754 Integrals KEPT IN MEMORY IBUJAK length= 18040 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV 0.000000 CU -0.000041 UV 0.000000 TOTAL -230.066597 ITN= 1 MaxIt= 64 E= -230.0665554786 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.0666077105 DE=-5.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.0666114352 DE=-3.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.0666117318 DE=-2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.0666117563 DE=-2.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.0666117583 DE=-2.06D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2235183731 ( 1) 0.7673143 ( 3)-0.3569810 ( 4)-0.3350147 ( 10)-0.3070062 ( 12) 0.1723040 ( 16)-0.1309547 ( 5) 0.1297106 ( 20) 0.0871000 ( 17)-0.0683957 ( 11)-0.0340431 ( 9) 0.0120607 ( 18)-0.0086169 ( 2)-0.0000002 ( 6) 0.0000001 ( 19) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -230.0666117585 ( 3) 0.5246589 ( 4)-0.4999344 ( 5) 0.4111439 ( 10)-0.4070090 ( 1)-0.1986813 ( 18)-0.1568724 ( 16) 0.1422045 ( 12) 0.1378034 ( 11)-0.1114919 ( 17) 0.1025053 ( 20)-0.0974164 ( 9)-0.0661826 ( 2) 0.0000001 ( 6) 0.0000001 ( 7) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145161D+01 2 0.185054D-10 0.992215D+00 3 0.140117D-07 -0.155130D-10 0.105848D+01 4 0.365466D-11 0.893870D-07 -0.165813D-10 0.497696D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:54:00 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:54:00 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLDRV: FMTGEN WAS CALLED 240061 TIMES. Leave Link 702 at Fri Dec 15 11:54:01 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:54:01 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-1.23009007D-08 3.47262549D-03-3.29482263D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107238 -0.000057488 -0.000219564 2 1 -0.000031342 -0.000029578 0.000009870 3 1 -0.000041136 -0.000016113 0.000001695 4 1 0.000022757 0.000054316 0.000061087 5 6 0.000260658 0.000095660 -0.000155195 6 1 -0.000246215 -0.000168548 0.000017910 7 6 -0.000205759 0.000126645 0.000449919 8 1 0.000169865 0.000093320 -0.000049206 9 6 -0.000374505 -0.000333814 -0.000095753 10 1 0.000141594 0.000016999 -0.000140171 11 6 0.000256971 0.000092190 -0.000163326 12 1 -0.000176528 0.000017036 0.000240628 13 6 0.000188217 0.000160993 0.000040899 14 1 -0.000022994 -0.000006640 0.000037367 15 1 -0.000032464 0.000006907 0.000028952 16 1 -0.000016357 -0.000051884 -0.000065113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449919 RMS 0.000153499 Leave Link 716 at Fri Dec 15 11:54:01 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297945 RMS 0.000104696 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10470D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.67D-04 DEPred=-4.33D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.4270D+00 1.2537D-01 Trust test= 1.08D+00 RLast= 4.18D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.00510 0.00872 0.01595 0.01595 Eigenvalues --- 0.02019 0.02019 0.03192 0.03192 0.07045 Eigenvalues --- 0.07045 0.07089 0.07092 0.15906 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16155 0.16497 0.21675 0.22000 Eigenvalues --- 0.22000 0.22155 0.30410 0.30432 0.35006 Eigenvalues --- 0.35006 0.35007 0.35007 0.35354 0.35355 Eigenvalues --- 0.35522 0.35522 0.35545 0.35563 0.48935 Eigenvalues --- 0.62787 0.72712 RFO step: Lambda=-2.30556626D-06 EMin= 5.10292513D-03 Quartic linear search produced a step of -0.00450. Iteration 1 RMS(Cart)= 0.00179449 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ITry= 1 IFail=0 DXMaxC= 4.46D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R2 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R3 2.05196 -0.00003 0.00000 -0.00008 -0.00008 2.05188 R4 2.86189 0.00012 -0.00001 0.00040 0.00040 2.86229 R5 2.04150 -0.00030 0.00000 -0.00082 -0.00082 2.04067 R6 2.87403 0.00029 0.00003 0.00039 0.00042 2.87445 R7 2.04572 -0.00020 0.00000 -0.00054 -0.00054 2.04518 R8 2.72349 -0.00016 0.00017 -0.00053 -0.00036 2.72313 R9 2.04572 -0.00020 0.00000 -0.00054 -0.00054 2.04518 R10 2.87403 0.00029 0.00003 0.00039 0.00042 2.87445 R11 2.04150 -0.00030 0.00000 -0.00082 -0.00082 2.04067 R12 2.86189 0.00012 -0.00001 0.00040 0.00040 2.86229 R13 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R14 2.05782 0.00000 0.00000 -0.00001 -0.00001 2.05781 R15 2.05196 -0.00003 0.00000 -0.00008 -0.00008 2.05188 A1 1.87309 0.00000 0.00000 0.00042 0.00042 1.87350 A2 1.88516 0.00002 0.00000 -0.00010 -0.00009 1.88506 A3 1.93907 0.00006 0.00001 0.00046 0.00046 1.93953 A4 1.88516 0.00002 0.00000 -0.00010 -0.00010 1.88506 A5 1.93907 0.00006 0.00001 0.00046 0.00046 1.93953 A6 1.93969 -0.00015 -0.00002 -0.00112 -0.00113 1.93856 A7 2.06976 -0.00004 -0.00001 -0.00012 -0.00013 2.06962 A8 2.12731 0.00003 0.00001 0.00006 0.00006 2.12737 A9 2.08612 0.00001 0.00000 0.00006 0.00007 2.08619 A10 2.03859 -0.00014 -0.00004 -0.00066 -0.00070 2.03789 A11 2.18480 0.00021 0.00002 0.00086 0.00088 2.18568 A12 2.05979 -0.00007 0.00001 -0.00020 -0.00018 2.05961 A13 2.05979 -0.00007 0.00001 -0.00020 -0.00018 2.05961 A14 2.18480 0.00021 0.00002 0.00086 0.00088 2.18568 A15 2.03859 -0.00014 -0.00004 -0.00066 -0.00070 2.03789 A16 2.08612 0.00001 0.00000 0.00006 0.00007 2.08619 A17 2.12731 0.00003 0.00001 0.00006 0.00006 2.12737 A18 2.06976 -0.00004 -0.00001 -0.00012 -0.00013 2.06962 A19 1.93907 0.00006 0.00001 0.00046 0.00046 1.93953 A20 1.93906 0.00006 0.00001 0.00046 0.00046 1.93953 A21 1.93969 -0.00015 -0.00002 -0.00112 -0.00113 1.93856 A22 1.87309 0.00000 0.00000 0.00042 0.00042 1.87350 A23 1.88516 0.00002 0.00000 -0.00010 -0.00010 1.88506 A24 1.88516 0.00002 0.00000 -0.00010 -0.00009 1.88506 D1 1.04199 0.00004 0.00001 0.00056 0.00057 1.04256 D2 -2.09958 0.00004 0.00001 0.00057 0.00058 -2.09900 D3 -1.04197 -0.00004 -0.00001 -0.00056 -0.00057 -1.04254 D4 2.09965 -0.00004 -0.00001 -0.00055 -0.00056 2.09909 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D7 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D12 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D13 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D14 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D15 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D16 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D17 3.14144 0.00000 0.00000 -0.00004 -0.00004 3.14140 D18 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D19 2.09954 -0.00004 -0.00001 -0.00063 -0.00063 2.09890 D20 -2.09969 0.00004 0.00001 0.00050 0.00051 -2.09919 D21 -0.00008 0.00000 0.00000 -0.00006 -0.00006 -0.00014 D22 -1.04191 -0.00004 -0.00001 -0.00055 -0.00056 -1.04247 D23 1.04205 0.00004 0.00001 0.00057 0.00058 1.04263 D24 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004457 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-1.165585D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:54:01 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121786 0.085877 -0.701858 2 1 0 -4.357310 -0.671558 -0.868213 3 1 0 -5.282663 0.598260 -1.649163 4 1 0 -6.043776 -0.421047 -0.433639 5 6 0 -4.700400 1.058416 0.380175 6 1 0 -3.795412 1.629979 0.237176 7 6 0 -5.513623 1.247668 1.651621 8 1 0 -6.412257 0.652382 1.748484 9 6 0 -5.180831 2.150114 2.724642 10 1 0 -5.844704 2.191328 3.578377 11 6 0 -3.962264 3.059822 2.760011 12 1 0 -3.269878 3.054538 1.931332 13 6 0 -3.685163 3.981081 3.929921 14 1 0 -2.725974 3.751640 4.391567 15 1 0 -3.651130 5.021611 3.610632 16 1 0 -4.454467 3.888383 4.690551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 H 1.088947 1.754594 0.000000 4 H 1.085808 1.759483 1.759483 0.000000 5 C 1.514659 2.160785 2.160783 2.157721 0.000000 6 H 2.241719 2.614323 2.614313 3.116383 1.079878 7 C 2.653707 3.371951 3.371980 2.722863 1.521093 8 H 2.826733 3.580884 3.580910 2.459612 2.228808 9 C 4.000683 4.642050 4.642068 4.162966 2.630427 10 H 4.824515 5.493689 5.493717 4.791701 3.580701 11 C 4.708862 5.219508 5.219536 5.162222 3.195949 12 H 4.379064 4.785786 4.785869 5.036595 2.904649 13 C 6.220119 6.717211 6.717266 6.631926 4.708862 14 H 6.717195 7.063372 7.278110 7.190392 5.219491 15 H 6.717281 7.278112 7.063524 7.190508 5.219553 16 H 6.631926 7.190435 7.190465 6.881454 5.162222 6 7 8 9 10 6 H 0.000000 7 C 2.258111 0.000000 8 H 3.176102 1.082261 0.000000 9 C 2.894376 1.441018 2.170828 0.000000 10 H 3.959587 2.170828 2.457433 1.082261 0.000000 11 C 2.904649 2.630427 3.580701 1.521093 2.228808 12 H 2.275020 2.894376 3.959587 2.258111 3.176102 13 C 4.379064 4.000683 4.824515 2.653707 2.826733 14 H 4.785824 4.642001 5.493630 3.371920 3.580829 15 H 4.785832 4.642116 5.493776 3.372011 3.580965 16 H 5.036595 4.162966 4.791701 2.722863 2.459612 11 12 13 14 15 11 C 0.000000 12 H 1.079878 0.000000 13 C 1.514659 2.241719 0.000000 14 H 2.160787 2.614296 1.088947 0.000000 15 H 2.160781 2.614341 1.088947 1.754594 0.000000 16 H 2.157721 3.116383 1.085808 1.759483 1.759483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.74D-06 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110059 -0.326005 -0.000021 2 1 0 3.531695 -0.814234 -0.877324 3 1 0 3.531752 -0.814205 0.877270 4 1 0 3.440727 0.708228 -0.000049 5 6 0 1.597975 -0.414280 0.000032 6 1 0 1.137510 -1.391065 0.000076 7 6 0 0.720509 0.828209 -0.000018 8 1 0 1.228716 1.783727 -0.000048 9 6 0 -0.720509 0.828209 0.000037 10 1 0 -1.228716 1.783727 -0.000003 11 6 0 -1.597975 -0.414280 0.000051 12 1 0 -1.137510 -1.391065 -0.000092 13 6 0 -3.110059 -0.326005 -0.000029 14 1 0 -3.531676 -0.814136 -0.877396 15 1 0 -3.531771 -0.814304 0.877198 16 1 0 -3.440727 0.708228 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5658071 1.2999029 1.1953278 Leave Link 202 at Fri Dec 15 11:54:01 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.3906091671 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:54:02 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.156D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:54:02 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:54:02 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Dec 15 11:54:03 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:54:03 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 598754 Integrals KEPT IN MEMORY IBUJAK length= 18040 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2ND ORD PT ENERGY CV 0.000000 CU -0.000001 UV 0.000000 TOTAL -230.066612 ITN= 1 MaxIt= 64 E= -230.0666110142 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.0666124250 DE=-1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.0666125451 DE=-1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.0666125558 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.0666125568 DE=-9.91D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2234204457 ( 1) 0.7677893 ( 3)-0.3573038 ( 4)-0.3344512 ( 10)-0.3066678 ( 12) 0.1718761 ( 16)-0.1310107 ( 5) 0.1288488 ( 20) 0.0870832 ( 17)-0.0682333 ( 11)-0.0341495 ( 9) 0.0118495 ( 18)-0.0088178 ( 2) 0.0000000 ( 6) 0.0000000 ( 19) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -230.0666125569 ( 3) 0.5244538 ( 4)-0.5005992 ( 5) 0.4114971 ( 10)-0.4066516 ( 1)-0.1975011 ( 18)-0.1571943 ( 16) 0.1420934 ( 12) 0.1369349 ( 11)-0.1120533 ( 17) 0.1027580 ( 20)-0.0971031 ( 9)-0.0667142 ( 2) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145131D+01 2 -0.425717D-10 0.992501D+00 3 -0.170433D-07 0.326160D-10 0.105841D+01 4 0.955283D-11 -0.830927D-07 0.633577D-10 0.497777D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:54:04 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:54:05 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLDRV: FMTGEN WAS CALLED 239970 TIMES. Leave Link 702 at Fri Dec 15 11:54:05 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:54:05 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Dipole =-1.84578841D-09 3.93779796D-03-4.67995021D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039599 0.000004121 0.000053948 2 1 0.000007123 0.000023070 0.000010915 3 1 0.000015757 0.000011356 0.000018073 4 1 -0.000022526 -0.000026197 -0.000015923 5 6 -0.000042274 -0.000073408 -0.000071012 6 1 0.000114241 0.000082645 -0.000000074 7 6 0.000019713 -0.000016153 -0.000049146 8 1 -0.000065237 -0.000039192 0.000012495 9 6 0.000040090 0.000035385 0.000014415 10 1 -0.000050726 -0.000001937 0.000058062 11 6 0.000005402 0.000066071 0.000088636 12 1 0.000078994 -0.000016279 -0.000115673 13 6 -0.000054445 -0.000038899 0.000004463 14 1 -0.000004010 -0.000007249 -0.000024889 15 1 0.000004660 -0.000019177 -0.000018129 16 1 -0.000007163 0.000015844 0.000033837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115673 RMS 0.000044945 Leave Link 716 at Fri Dec 15 11:54:05 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000139494 RMS 0.000036636 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36636D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.98D-07 DEPred=-1.17D-06 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-03 DXNew= 1.4270D+00 1.0307D-02 Trust test= 6.85D-01 RLast= 3.44D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00510 0.00510 0.00872 0.01595 0.01595 Eigenvalues --- 0.02019 0.02019 0.03192 0.03192 0.07053 Eigenvalues --- 0.07053 0.07083 0.07338 0.15865 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16506 0.17088 0.21557 0.22000 Eigenvalues --- 0.22000 0.23018 0.30432 0.30648 0.34962 Eigenvalues --- 0.35006 0.35006 0.35007 0.35342 0.35355 Eigenvalues --- 0.35514 0.35522 0.35545 0.43633 0.48237 Eigenvalues --- 0.62787 0.71337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.37278359D-07. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 7.98D-07 SmlDif= 1.00D-05 RMS Error= 0.6077470822D-04 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76145 0.23855 Iteration 1 RMS(Cart)= 0.00023340 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 6.15D-04 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00001 0.00000 -0.00003 -0.00003 2.05778 R2 2.05781 -0.00001 0.00000 -0.00003 -0.00003 2.05778 R3 2.05188 0.00003 0.00002 0.00004 0.00006 2.05194 R4 2.86229 -0.00004 -0.00009 -0.00001 -0.00010 2.86219 R5 2.04067 0.00014 0.00020 0.00008 0.00028 2.04095 R6 2.87445 0.00002 -0.00010 0.00017 0.00007 2.87452 R7 2.04518 0.00008 0.00013 0.00002 0.00015 2.04533 R8 2.72313 0.00005 0.00009 0.00004 0.00012 2.72325 R9 2.04518 0.00008 0.00013 0.00002 0.00015 2.04533 R10 2.87445 0.00002 -0.00010 0.00017 0.00007 2.87452 R11 2.04067 0.00014 0.00020 0.00008 0.00028 2.04095 R12 2.86229 -0.00004 -0.00009 -0.00001 -0.00010 2.86219 R13 2.05781 -0.00001 0.00000 -0.00003 -0.00003 2.05778 R14 2.05781 -0.00001 0.00000 -0.00003 -0.00003 2.05778 R15 2.05188 0.00003 0.00002 0.00004 0.00006 2.05194 A1 1.87350 0.00001 -0.00010 0.00008 -0.00002 1.87348 A2 1.88506 0.00000 0.00002 0.00003 0.00005 1.88512 A3 1.93953 -0.00004 -0.00011 -0.00007 -0.00018 1.93935 A4 1.88506 0.00000 0.00002 0.00003 0.00005 1.88512 A5 1.93953 -0.00004 -0.00011 -0.00007 -0.00018 1.93935 A6 1.93856 0.00006 0.00027 0.00001 0.00028 1.93885 A7 2.06962 0.00004 0.00003 0.00013 0.00016 2.06978 A8 2.12737 -0.00004 -0.00001 -0.00011 -0.00012 2.12724 A9 2.08619 0.00000 -0.00002 -0.00002 -0.00003 2.08616 A10 2.03789 0.00003 0.00017 -0.00008 0.00008 2.03798 A11 2.18568 -0.00004 -0.00021 0.00009 -0.00012 2.18556 A12 2.05961 0.00001 0.00004 -0.00001 0.00003 2.05964 A13 2.05961 0.00001 0.00004 -0.00001 0.00003 2.05964 A14 2.18568 -0.00004 -0.00021 0.00009 -0.00012 2.18556 A15 2.03789 0.00003 0.00017 -0.00008 0.00008 2.03798 A16 2.08619 0.00000 -0.00002 -0.00002 -0.00003 2.08616 A17 2.12737 -0.00004 -0.00001 -0.00011 -0.00012 2.12724 A18 2.06962 0.00004 0.00003 0.00013 0.00016 2.06978 A19 1.93953 -0.00004 -0.00011 -0.00007 -0.00018 1.93935 A20 1.93953 -0.00004 -0.00011 -0.00008 -0.00019 1.93934 A21 1.93856 0.00006 0.00027 0.00001 0.00028 1.93885 A22 1.87350 0.00001 -0.00010 0.00008 -0.00002 1.87348 A23 1.88506 0.00000 0.00002 0.00003 0.00005 1.88512 A24 1.88506 0.00000 0.00002 0.00003 0.00005 1.88512 D1 1.04256 -0.00001 -0.00014 0.00000 -0.00014 1.04242 D2 -2.09900 -0.00001 -0.00014 0.00001 -0.00012 -2.09912 D3 -1.04254 0.00001 0.00014 0.00000 0.00013 -1.04240 D4 2.09909 0.00001 0.00013 0.00002 0.00015 2.09924 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D7 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D11 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14157 D12 -0.00008 0.00000 0.00001 0.00003 0.00003 -0.00005 D13 0.00005 0.00000 0.00001 0.00002 0.00003 0.00008 D14 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D15 -0.00012 0.00000 0.00001 -0.00005 -0.00004 -0.00016 D16 -3.14148 0.00000 -0.00001 0.00003 0.00003 -3.14146 D17 3.14140 0.00000 0.00001 -0.00005 -0.00004 3.14136 D18 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00006 D19 2.09890 0.00001 0.00015 -0.00007 0.00008 2.09898 D20 -2.09919 -0.00002 -0.00012 -0.00008 -0.00020 -2.09938 D21 -0.00014 0.00000 0.00001 -0.00008 -0.00006 -0.00021 D22 -1.04247 0.00001 0.00013 0.00001 0.00015 -1.04232 D23 1.04263 -0.00001 -0.00014 0.00001 -0.00013 1.04250 D24 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14151 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.163469D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5147 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0799 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.5211 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0823 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.441 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0823 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.5211 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0799 -DE/DX = 0.0001 ! ! R12 R(11,13) 1.5147 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0889 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3439 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0061 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.127 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0061 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1268 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0714 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 118.5807 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.8892 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.5301 -DE/DX = 0.0 ! ! A10 A(5,7,8) 116.7627 -DE/DX = 0.0 ! ! A11 A(5,7,9) 125.2304 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.007 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.007 -DE/DX = 0.0 ! ! A14 A(7,9,11) 125.2304 -DE/DX = 0.0 ! ! A15 A(10,9,11) 116.7627 -DE/DX = 0.0 ! ! A16 A(9,11,12) 119.5301 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8892 -DE/DX = 0.0 ! ! A18 A(12,11,13) 118.5807 -DE/DX = 0.0 ! ! A19 A(11,13,14) 111.1271 -DE/DX = 0.0 ! ! A20 A(11,13,15) 111.1267 -DE/DX = 0.0 ! ! A21 A(11,13,16) 111.0714 -DE/DX = 0.0001 ! ! A22 A(14,13,15) 107.3439 -DE/DX = 0.0 ! ! A23 A(14,13,16) 108.0061 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.0061 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 59.7344 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -120.2637 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -59.7329 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 120.269 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -179.9993 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) 0.0027 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) -0.0027 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -179.9995 -DE/DX = 0.0 ! ! D9 D(6,5,7,8) 179.9992 -DE/DX = 0.0 ! ! D10 D(6,5,7,9) 0.0024 -DE/DX = 0.0 ! ! D11 D(5,7,9,10) -180.0003 -DE/DX = 0.0 ! ! D12 D(5,7,9,11) -0.0048 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) 0.003 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) -180.0015 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) -0.0067 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) -179.9938 -DE/DX = 0.0 ! ! D17 D(10,9,11,12) 179.9888 -DE/DX = 0.0 ! ! D18 D(10,9,11,13) 0.0018 -DE/DX = 0.0 ! ! D19 D(9,11,13,14) 120.2582 -DE/DX = 0.0 ! ! D20 D(9,11,13,15) -120.2745 -DE/DX = 0.0 ! ! D21 D(9,11,13,16) -0.0083 -DE/DX = 0.0 ! ! D22 D(12,11,13,14) -59.729 -DE/DX = 0.0 ! ! D23 D(12,11,13,15) 59.7384 -DE/DX = 0.0 ! ! D24 D(12,11,13,16) -179.9954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.053 Angstoms. Leave Link 103 at Fri Dec 15 11:54:05 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121786 0.085877 -0.701858 2 1 0 -4.357310 -0.671558 -0.868213 3 1 0 -5.282663 0.598260 -1.649163 4 1 0 -6.043776 -0.421047 -0.433639 5 6 0 -4.700400 1.058416 0.380175 6 1 0 -3.795412 1.629979 0.237176 7 6 0 -5.513623 1.247668 1.651621 8 1 0 -6.412257 0.652382 1.748484 9 6 0 -5.180831 2.150114 2.724642 10 1 0 -5.844704 2.191328 3.578377 11 6 0 -3.962264 3.059822 2.760011 12 1 0 -3.269878 3.054538 1.931332 13 6 0 -3.685163 3.981081 3.929921 14 1 0 -2.725974 3.751640 4.391567 15 1 0 -3.651130 5.021611 3.610632 16 1 0 -4.454467 3.888383 4.690551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 H 1.088947 1.754594 0.000000 4 H 1.085808 1.759483 1.759483 0.000000 5 C 1.514659 2.160785 2.160783 2.157721 0.000000 6 H 2.241719 2.614323 2.614313 3.116383 1.079878 7 C 2.653707 3.371951 3.371980 2.722863 1.521093 8 H 2.826733 3.580884 3.580910 2.459612 2.228808 9 C 4.000683 4.642050 4.642068 4.162966 2.630427 10 H 4.824515 5.493689 5.493717 4.791701 3.580701 11 C 4.708862 5.219508 5.219536 5.162222 3.195949 12 H 4.379064 4.785786 4.785869 5.036595 2.904649 13 C 6.220119 6.717211 6.717266 6.631926 4.708862 14 H 6.717195 7.063372 7.278110 7.190392 5.219491 15 H 6.717281 7.278112 7.063524 7.190508 5.219553 16 H 6.631926 7.190435 7.190465 6.881454 5.162222 6 7 8 9 10 6 H 0.000000 7 C 2.258111 0.000000 8 H 3.176102 1.082261 0.000000 9 C 2.894376 1.441018 2.170828 0.000000 10 H 3.959587 2.170828 2.457433 1.082261 0.000000 11 C 2.904649 2.630427 3.580701 1.521093 2.228808 12 H 2.275020 2.894376 3.959587 2.258111 3.176102 13 C 4.379064 4.000683 4.824515 2.653707 2.826733 14 H 4.785824 4.642001 5.493630 3.371920 3.580829 15 H 4.785832 4.642116 5.493776 3.372011 3.580965 16 H 5.036595 4.162966 4.791701 2.722863 2.459612 11 12 13 14 15 11 C 0.000000 12 H 1.079878 0.000000 13 C 1.514659 2.241719 0.000000 14 H 2.160787 2.614296 1.088947 0.000000 15 H 2.160781 2.614341 1.088947 1.754594 0.000000 16 H 2.157721 3.116383 1.085808 1.759483 1.759483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.75D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110059 -0.326005 -0.000021 2 1 0 3.531695 -0.814234 -0.877324 3 1 0 3.531752 -0.814205 0.877270 4 1 0 3.440727 0.708228 -0.000049 5 6 0 1.597975 -0.414280 0.000032 6 1 0 1.137510 -1.391065 0.000076 7 6 0 0.720509 0.828209 -0.000018 8 1 0 1.228716 1.783727 -0.000048 9 6 0 -0.720509 0.828209 0.000037 10 1 0 -1.228716 1.783727 -0.000003 11 6 0 -1.597975 -0.414280 0.000051 12 1 0 -1.137510 -1.391065 -0.000092 13 6 0 -3.110059 -0.326005 -0.000029 14 1 0 -3.531676 -0.814136 -0.877396 15 1 0 -3.531771 -0.814304 0.877198 16 1 0 -3.440727 0.708228 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5658071 1.2999029 1.1953278 Leave Link 202 at Fri Dec 15 11:54:06 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.710929 0.380826 0.380826 0.383903 0.378833 -0.023670 2 H 0.380826 0.623449 -0.022878 -0.021485 -0.021858 -0.001144 3 H 0.380826 -0.022878 0.623448 -0.021485 -0.021858 -0.001144 4 H 0.383903 -0.021485 -0.021485 0.618852 -0.020534 0.001541 5 C 0.378833 -0.021858 -0.021858 -0.020534 5.016652 0.388520 6 H -0.023670 -0.001144 -0.001144 0.001541 0.388520 0.611144 7 C -0.020622 0.000849 0.000849 -0.003822 0.368232 -0.022686 8 H -0.002250 0.000014 0.000014 0.000522 -0.023875 0.001267 9 C 0.000446 -0.000010 -0.000010 0.000026 -0.020399 -0.001396 10 H -0.000009 0.000000 0.000000 -0.000002 0.000923 -0.000009 11 C 0.000006 0.000000 0.000000 0.000000 -0.001793 -0.000454 12 H 0.000000 0.000001 0.000001 0.000000 -0.000454 -0.000733 13 C 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.020622 -0.002250 0.000446 -0.000009 0.000006 0.000000 2 H 0.000849 0.000014 -0.000010 0.000000 0.000000 0.000001 3 H 0.000849 0.000014 -0.000010 0.000000 0.000000 0.000001 4 H -0.003822 0.000522 0.000026 -0.000002 0.000000 0.000000 5 C 0.368232 -0.023875 -0.020399 0.000923 -0.001793 -0.000454 6 H -0.022686 0.001267 -0.001396 -0.000009 -0.000454 -0.000733 7 C 4.951553 0.389275 0.439182 -0.025283 -0.020399 -0.001396 8 H 0.389275 0.610812 -0.025283 -0.003472 0.000923 -0.000009 9 C 0.439182 -0.025283 4.951553 0.389275 0.368232 -0.022686 10 H -0.025283 -0.003472 0.389275 0.610812 -0.023875 0.001267 11 C -0.020399 0.000923 0.368232 -0.023875 5.016652 0.388520 12 H -0.001396 -0.000009 -0.022686 0.001267 0.388520 0.611144 13 C 0.000446 -0.000009 -0.020622 -0.002250 0.378833 -0.023670 14 H -0.000010 0.000000 0.000849 0.000014 -0.021858 -0.001145 15 H -0.000010 0.000000 0.000849 0.000014 -0.021859 -0.001144 16 H 0.000026 -0.000002 -0.003822 0.000522 -0.020534 0.001541 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000006 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000001 0.000000 7 C 0.000446 -0.000010 -0.000010 0.000026 8 H -0.000009 0.000000 0.000000 -0.000002 9 C -0.020622 0.000849 0.000849 -0.003822 10 H -0.002250 0.000014 0.000014 0.000522 11 C 0.378833 -0.021858 -0.021859 -0.020534 12 H -0.023670 -0.001145 -0.001144 0.001541 13 C 4.710929 0.380825 0.380826 0.383903 14 H 0.380825 0.623450 -0.022878 -0.021485 15 H 0.380826 -0.022878 0.623448 -0.021485 16 H 0.383903 -0.021485 -0.021485 0.618852 Mulliken charges: 1 1 C -0.189218 2 H 0.062237 3 H 0.062237 4 H 0.062484 5 C -0.042395 6 H 0.048764 7 C -0.056182 8 H 0.052072 9 C -0.056182 10 H 0.052072 11 C -0.042395 12 H 0.048764 13 C -0.189218 14 H 0.062236 15 H 0.062238 16 H 0.062484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002259 5 C 0.006369 7 C -0.004110 9 C -0.004110 11 C 0.006369 13 C -0.002259 Electronic spatial extent (au): = 1010.4808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0100 Z= -0.0001 Tot= 0.0100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0789 YY= -35.0350 ZZ= -37.0549 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6440 YY= 0.6880 ZZ= -1.3320 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2943 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.4369 XXZ= -0.0001 XZZ= 0.0000 YZZ= -1.1081 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1125.0948 YYYY= -142.1224 ZZZZ= -43.1544 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= 0.0002 XXYY= -206.0541 XXZZ= -191.3746 YYZZ= -32.4841 XXYZ= -0.0003 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 2.033906091671D+02 E-N=-9.428553908867D+02 KE= 2.286022779042D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 15 11:54:06 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|CASSCF|STO-3G|C6H10|DT2315|15-Dec- 2017|0||#p opt freq guess=read geom=allcheck casscf(4,4,nroot=2)||Titl e Card Required||0,1|C,-5.1217857699,0.0858768489,-0.7018579956|H,-4.3 573096712,-0.6715580243,-0.8682125195|H,-5.2826628511,0.5982602495,-1. 6491628078|H,-6.0437760589,-0.4210469688,-0.433638876|C,-4.7004004714, 1.0584160707,0.3801747647|H,-3.7954122806,1.629979206,0.2371761406|C,- 5.5136233745,1.2476680041,1.6516214465|H,-6.4122570397,0.6523824328,1. 7484840937|C,-5.1808305075,2.1501135364,2.7246424473|H,-5.8447043566,2 .1913275445,3.5783769872|C,-3.9622639038,3.0598216687,2.760011263|H,-3 .2698776364,3.0545380463,1.931331598|C,-3.6851630855,3.9810814978,3.92 99208737|H,-2.7259736129,3.7516400897,4.391567014|H,-3.6511304705,5.02 16107333,3.6106319172|H,-4.4544668395,3.8883832744,4.6905509529||Versi on=EM64W-G09RevD.01|State=1-A|HF=-230.0666126|RMSD=0.000e+000|RMSF=4.4 95e-005|Dipole=-0.003195,-0.0011755,0.0019795|Quadrupole=0.092108,-0.2 880378,0.1959297,0.5684703,-0.3580633,0.4685064|PG=C01 [X(C6H10)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Leave Link 9999 at Fri Dec 15 11:54:06 2017, MaxMem= 262144000 cpu: 0.0 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:54:06 2017. (Enter C:\G09W\l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk CASSCF/STO-3G Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/6=3,14=-4,16=1,25=1,32=1,70=2,71=2,116=101,140=1/1,2,3; 4/5=101,17=4,18=4/1,5; 5/5=2,17=1000200,28=2,98=1/10; 8/6=4,10=90,11=11,107=2/1; 11/42=1,45=1/1; 10/6=1,28=2/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Dec 15 11:54:06 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l101.exe) Structure from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.1217857699,0.0858768489,-0.7018579956 H,0,-4.3573096712,-0.6715580243,-0.8682125195 H,0,-5.2826628511,0.5982602495,-1.6491628078 H,0,-6.0437760589,-0.4210469688,-0.433638876 C,0,-4.7004004714,1.0584160707,0.3801747647 H,0,-3.7954122806,1.629979206,0.2371761406 C,0,-5.5136233745,1.2476680041,1.6516214465 H,0,-6.4122570397,0.6523824328,1.7484840937 C,0,-5.1808305075,2.1501135364,2.7246424473 H,0,-5.8447043566,2.1913275445,3.5783769872 C,0,-3.9622639038,3.0598216687,2.760011263 H,0,-3.2698776364,3.0545380463,1.931331598 C,0,-3.6851630855,3.9810814978,3.9299208737 H,0,-2.7259736129,3.7516400897,4.391567014 H,0,-3.6511304705,5.0216107333,3.6106319172 H,0,-4.4544668395,3.8883832744,4.6905509529 Recover connectivity data from disk. NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 1 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 12 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Dec 15 11:54:06 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0799 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5211 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0823 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.441 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0823 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.5211 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.5147 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.3439 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0061 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.127 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0061 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1268 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0714 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.5807 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.8892 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.5301 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 116.7627 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 125.2304 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.007 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.007 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 125.2304 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 116.7627 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 119.5301 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 121.8892 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 118.5807 calculate D2E/DX2 analytically ! ! A19 A(11,13,14) 111.1271 calculate D2E/DX2 analytically ! ! A20 A(11,13,15) 111.1267 calculate D2E/DX2 analytically ! ! A21 A(11,13,16) 111.0714 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.3439 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 108.0061 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 108.0061 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 59.7344 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -120.2637 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -59.7329 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 120.269 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -179.9993 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) 0.0027 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) -0.0027 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -179.9995 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,8) 179.9992 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,9) 0.0024 calculate D2E/DX2 analytically ! ! D11 D(5,7,9,10) 179.9997 calculate D2E/DX2 analytically ! ! D12 D(5,7,9,11) -0.0048 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,10) 0.003 calculate D2E/DX2 analytically ! ! D14 D(8,7,9,11) 179.9985 calculate D2E/DX2 analytically ! ! D15 D(7,9,11,12) -0.0067 calculate D2E/DX2 analytically ! ! D16 D(7,9,11,13) -179.9938 calculate D2E/DX2 analytically ! ! D17 D(10,9,11,12) 179.9888 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,13) 0.0018 calculate D2E/DX2 analytically ! ! D19 D(9,11,13,14) 120.2582 calculate D2E/DX2 analytically ! ! D20 D(9,11,13,15) -120.2745 calculate D2E/DX2 analytically ! ! D21 D(9,11,13,16) -0.0083 calculate D2E/DX2 analytically ! ! D22 D(12,11,13,14) -59.729 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,15) 59.7384 calculate D2E/DX2 analytically ! ! D24 D(12,11,13,16) -179.9954 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 Leave Link 103 at Fri Dec 15 11:54:06 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.121786 0.085877 -0.701858 2 1 0 -4.357310 -0.671558 -0.868213 3 1 0 -5.282663 0.598260 -1.649163 4 1 0 -6.043776 -0.421047 -0.433639 5 6 0 -4.700400 1.058416 0.380175 6 1 0 -3.795412 1.629979 0.237176 7 6 0 -5.513623 1.247668 1.651621 8 1 0 -6.412257 0.652382 1.748484 9 6 0 -5.180831 2.150114 2.724642 10 1 0 -5.844704 2.191328 3.578377 11 6 0 -3.962264 3.059822 2.760011 12 1 0 -3.269878 3.054538 1.931332 13 6 0 -3.685163 3.981081 3.929921 14 1 0 -2.725974 3.751640 4.391567 15 1 0 -3.651130 5.021611 3.610632 16 1 0 -4.454467 3.888383 4.690551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 H 1.088947 1.754594 0.000000 4 H 1.085808 1.759483 1.759483 0.000000 5 C 1.514659 2.160785 2.160783 2.157721 0.000000 6 H 2.241719 2.614323 2.614313 3.116383 1.079878 7 C 2.653707 3.371951 3.371980 2.722863 1.521093 8 H 2.826733 3.580884 3.580910 2.459612 2.228808 9 C 4.000683 4.642050 4.642068 4.162966 2.630427 10 H 4.824515 5.493689 5.493717 4.791701 3.580701 11 C 4.708862 5.219508 5.219536 5.162222 3.195949 12 H 4.379064 4.785786 4.785869 5.036595 2.904649 13 C 6.220119 6.717211 6.717266 6.631926 4.708862 14 H 6.717195 7.063372 7.278110 7.190392 5.219491 15 H 6.717281 7.278112 7.063524 7.190508 5.219553 16 H 6.631926 7.190435 7.190465 6.881454 5.162222 6 7 8 9 10 6 H 0.000000 7 C 2.258111 0.000000 8 H 3.176102 1.082261 0.000000 9 C 2.894376 1.441018 2.170828 0.000000 10 H 3.959587 2.170828 2.457433 1.082261 0.000000 11 C 2.904649 2.630427 3.580701 1.521093 2.228808 12 H 2.275020 2.894376 3.959587 2.258111 3.176102 13 C 4.379064 4.000683 4.824515 2.653707 2.826733 14 H 4.785824 4.642001 5.493630 3.371920 3.580829 15 H 4.785832 4.642116 5.493776 3.372011 3.580965 16 H 5.036595 4.162966 4.791701 2.722863 2.459612 11 12 13 14 15 11 C 0.000000 12 H 1.079878 0.000000 13 C 1.514659 2.241719 0.000000 14 H 2.160787 2.614296 1.088947 0.000000 15 H 2.160781 2.614341 1.088947 1.754594 0.000000 16 H 2.157721 3.116383 1.085808 1.759483 1.759483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.55D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110059 -0.326005 -0.000021 2 1 0 3.531695 -0.814234 -0.877324 3 1 0 3.531752 -0.814205 0.877270 4 1 0 3.440727 0.708228 -0.000049 5 6 0 1.597975 -0.414280 0.000032 6 1 0 1.137510 -1.391065 0.000076 7 6 0 0.720509 0.828209 -0.000018 8 1 0 1.228716 1.783727 -0.000048 9 6 0 -0.720509 0.828209 0.000037 10 1 0 -1.228716 1.783727 -0.000003 11 6 0 -1.597975 -0.414280 0.000051 12 1 0 -1.137510 -1.391065 -0.000092 13 6 0 -3.110059 -0.326005 -0.000029 14 1 0 -3.531676 -0.814136 -0.877396 15 1 0 -3.531771 -0.814304 0.877198 16 1 0 -3.440727 0.708228 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5658071 1.2999029 1.1953278 Leave Link 202 at Fri Dec 15 11:54:07 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.3906091671 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Fri Dec 15 11:54:07 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.156D-01 NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Leave Link 302 at Fri Dec 15 11:54:07 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 15 11:54:07 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l401.exe) Initial guess from the checkpoint file: "H:\Y3\TS\Extension\opt_CAS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Dec 15 11:54:08 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 Configuration 1 Symmetry 1 1100 Configuration 2 Symmetry 1 1ab0 Configuration 3 Symmetry 1 1010 Configuration 4 Symmetry 1 a1b0 Configuration 5 Symmetry 1 1a0b Configuration 6 Symmetry 1 ab10 Configuration 7 Symmetry 1 10ab Configuration 8 Symmetry 1 a10b Configuration 9 Symmetry 1 0110 Configuration 10 Symmetry 1 abab Configuration 11 Symmetry 1 1001 Configuration 12 Symmetry 1 aabb Configuration 13 Symmetry 1 01ab Configuration 14 Symmetry 1 ab01 Configuration 15 Symmetry 1 a01b Configuration 16 Symmetry 1 0101 Configuration 17 Symmetry 1 0a1b Configuration 18 Symmetry 1 a0b1 Configuration 19 Symmetry 1 0ab1 Configuration 20 Symmetry 1 0011 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3693 LenMCI= 1497. Leave Link 405 at Fri Dec 15 11:54:08 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l510.exe) Enter MCSCF program. NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 2188410 Memory needed for direct integral evaluation: 872735 Integrals KEPT IN MEMORY IBUJAK length= 1053820 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.066613 ITN= 1 MaxIt= 64 E= -230.0666125569 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.0666125569 DE=-1.17D-11 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2234204533 ( 1) 0.7677892 ( 3)-0.3573039 ( 4)-0.3344511 ( 10)-0.3066679 ( 12) 0.1718762 ( 16)-0.1310107 ( 5) 0.1288490 ( 20) 0.0870832 ( 17)-0.0682333 ( 11)-0.0341495 ( 9) 0.0118495 ( 18)-0.0088178 ( 2) 0.0000000 ( 6) 0.0000000 ( 19) 0.0000000 ( 7) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -230.0666125569 ( 3) 0.5244538 ( 4)-0.5005991 ( 5) 0.4114971 ( 10)-0.4066516 ( 1)-0.1975012 ( 18)-0.1571942 ( 16) 0.1420934 ( 12) 0.1369351 ( 11)-0.1120532 ( 17) 0.1027580 ( 20)-0.0971031 ( 9)-0.0667141 ( 2) 0.0000000 ( 6) 0.0000000 ( 7) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( 13) 0.0000000 ( 14) 0.0000000 ( 15) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.145131D+01 2 -0.170828D-10 0.992501D+00 3 -0.924638D-09 0.129315D-10 0.105841D+01 4 0.286978D-11 -0.110625D-07 0.247436D-10 0.497777D+00 MCSCF converged. Leave Link 510 at Fri Dec 15 11:54:10 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l801.exe) Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 40 NOA= 23 NOB= 23 NVA= 17 NVB= 17 Leave Link 801 at Fri Dec 15 11:54:10 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l1101.exe) Not using compressed storage, NAtomX= 16. Will process 16 centers per pass. Leave Link 1101 at Fri Dec 15 11:54:10 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l1003.exe) NO. OF ORBITALS = 40 NO. OF CORE-ORBITALS = 21 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 15 One call to fofjk will do it. FoFJK: IHMeth= 0 ICntrl= 3500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3500 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 2 NMatS0= 2 NMatT0= 0 NMatD0= 2 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. JobTyp= 0 Pass 1: I= 1 to 4 IAt= 2 to 16. Leave Link 1003 at Fri Dec 15 11:54:12 2017, MaxMem= 262144000 cpu: 2.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.710929 0.380826 0.380826 0.383903 0.378833 -0.023670 2 H 0.380826 0.623449 -0.022878 -0.021485 -0.021858 -0.001144 3 H 0.380826 -0.022878 0.623448 -0.021485 -0.021858 -0.001144 4 H 0.383903 -0.021485 -0.021485 0.618852 -0.020534 0.001541 5 C 0.378833 -0.021858 -0.021858 -0.020534 5.016652 0.388520 6 H -0.023670 -0.001144 -0.001144 0.001541 0.388520 0.611144 7 C -0.020622 0.000849 0.000849 -0.003822 0.368232 -0.022686 8 H -0.002250 0.000014 0.000014 0.000522 -0.023874 0.001267 9 C 0.000446 -0.000010 -0.000010 0.000026 -0.020399 -0.001396 10 H -0.000009 0.000000 0.000000 -0.000002 0.000923 -0.000009 11 C 0.000006 0.000000 0.000000 0.000000 -0.001793 -0.000454 12 H 0.000000 0.000001 0.000001 0.000000 -0.000454 -0.000733 13 C 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.020622 -0.002250 0.000446 -0.000009 0.000006 0.000000 2 H 0.000849 0.000014 -0.000010 0.000000 0.000000 0.000001 3 H 0.000849 0.000014 -0.000010 0.000000 0.000000 0.000001 4 H -0.003822 0.000522 0.000026 -0.000002 0.000000 0.000000 5 C 0.368232 -0.023874 -0.020399 0.000923 -0.001793 -0.000454 6 H -0.022686 0.001267 -0.001396 -0.000009 -0.000454 -0.000733 7 C 4.951553 0.389275 0.439182 -0.025283 -0.020399 -0.001396 8 H 0.389275 0.610812 -0.025283 -0.003472 0.000923 -0.000009 9 C 0.439182 -0.025283 4.951553 0.389275 0.368232 -0.022686 10 H -0.025283 -0.003472 0.389275 0.610812 -0.023874 0.001267 11 C -0.020399 0.000923 0.368232 -0.023874 5.016652 0.388520 12 H -0.001396 -0.000009 -0.022686 0.001267 0.388520 0.611144 13 C 0.000446 -0.000009 -0.020622 -0.002250 0.378833 -0.023670 14 H -0.000010 0.000000 0.000849 0.000014 -0.021858 -0.001145 15 H -0.000010 0.000000 0.000849 0.000014 -0.021859 -0.001144 16 H 0.000026 -0.000002 -0.003822 0.000522 -0.020534 0.001541 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000006 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000001 0.000000 7 C 0.000446 -0.000010 -0.000010 0.000026 8 H -0.000009 0.000000 0.000000 -0.000002 9 C -0.020622 0.000849 0.000849 -0.003822 10 H -0.002250 0.000014 0.000014 0.000522 11 C 0.378833 -0.021858 -0.021859 -0.020534 12 H -0.023670 -0.001145 -0.001144 0.001541 13 C 4.710929 0.380825 0.380826 0.383903 14 H 0.380825 0.623450 -0.022878 -0.021485 15 H 0.380826 -0.022878 0.623448 -0.021485 16 H 0.383903 -0.021485 -0.021485 0.618852 Mulliken charges: 1 1 C -0.189217 2 H 0.062237 3 H 0.062237 4 H 0.062484 5 C -0.042395 6 H 0.048764 7 C -0.056182 8 H 0.052072 9 C -0.056182 10 H 0.052072 11 C -0.042395 12 H 0.048764 13 C -0.189217 14 H 0.062236 15 H 0.062237 16 H 0.062484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002259 5 C 0.006369 7 C -0.004110 9 C -0.004110 11 C 0.006369 13 C -0.002259 Electronic spatial extent (au): = 1010.4808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0100 Z= -0.0001 Tot= 0.0100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0789 YY= -35.0350 ZZ= -37.0549 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6440 YY= 0.6880 ZZ= -1.3320 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2943 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.4369 XXZ= -0.0001 XZZ= 0.0000 YZZ= -1.1081 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1125.0950 YYYY= -142.1224 ZZZZ= -43.1544 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0006 ZZZY= 0.0002 XXYY= -206.0541 XXZZ= -191.3746 YYZZ= -32.4841 XXYZ= -0.0003 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 2.033906091671D+02 E-N=-9.428553905682D+02 KE= 2.286022781009D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 15 11:54:13 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Dec 15 11:54:13 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l702.exe) TWLHES: FMTGEN WAS CALLED 239970 TIMES. Leave Link 702 at Fri Dec 15 11:54:14 2017, MaxMem= 262144000 cpu: 1.0 (Enter C:\G09W\l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Dec 15 11:54:14 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l716.exe) Full mass-weighted force constant matrix: Low frequencies --- -493.2120 -489.6799 -156.5800 -126.9755 -13.0190 -4.0622 Low frequencies --- 0.0001 0.0002 0.0006 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 -- -493.2119 -489.6796 -156.5800 Red. masses -- 1.2791 1.3188 2.2983 Frc consts -- 0.1833 0.1863 0.0332 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 2 1 0.04 -0.04 0.05 -0.05 0.04 -0.05 -0.17 0.09 -0.22 3 1 -0.04 0.04 0.05 0.05 -0.04 -0.05 0.17 -0.09 -0.22 4 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.05 5 6 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 0.23 6 1 0.00 0.00 0.69 0.00 0.00 -0.66 0.00 0.00 0.46 7 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 8 1 0.00 0.00 0.07 0.00 0.00 -0.18 0.00 0.00 0.24 9 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 10 1 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.24 11 6 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.23 12 1 0.00 0.00 -0.69 0.00 0.00 -0.66 0.00 0.00 -0.46 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.09 14 1 0.04 0.04 -0.05 0.05 0.04 -0.05 -0.17 -0.09 0.22 15 1 -0.04 -0.04 -0.05 -0.05 -0.04 -0.05 0.17 0.09 0.22 16 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.05 4 5 6 A A A Frequencies -- -126.9719 14.7347 23.1435 Red. masses -- 2.0215 1.0985 1.1985 Frc consts -- 0.0192 0.0001 0.0004 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.06 2 1 0.17 -0.12 0.29 0.02 0.35 -0.17 0.03 0.34 -0.11 3 1 -0.17 0.12 0.29 -0.02 -0.35 -0.17 -0.03 -0.34 -0.11 4 1 0.00 0.00 0.06 0.00 0.00 0.43 0.00 0.00 0.47 5 6 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.02 6 1 0.00 0.00 -0.41 0.00 0.00 0.05 0.00 0.00 0.08 7 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.07 8 1 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.10 9 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.07 10 1 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 -0.10 11 6 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.02 12 1 0.00 0.00 -0.41 0.00 0.00 -0.05 0.00 0.00 0.08 13 6 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.06 14 1 -0.17 -0.12 0.29 0.02 -0.35 0.17 -0.03 0.34 -0.11 15 1 0.17 0.12 0.29 -0.02 0.35 0.17 0.03 -0.34 -0.11 16 1 0.00 0.00 0.06 0.00 0.00 -0.43 0.00 0.00 0.47 7 8 9 A A A Frequencies -- 89.5756 155.8887 269.2228 Red. masses -- 5.7933 3.1704 1.2802 Frc consts -- 0.0274 0.0454 0.0547 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.12 0.19 0.00 0.00 0.00 0.03 2 1 -0.02 0.21 -0.18 0.21 0.27 0.00 0.02 -0.03 0.06 3 1 0.02 -0.21 -0.18 0.21 0.27 0.00 -0.02 0.03 0.06 4 1 0.00 0.00 0.18 -0.07 0.25 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.05 0.13 -0.07 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.29 0.26 -0.13 0.00 0.00 0.00 -0.13 7 6 0.00 0.00 0.46 0.00 -0.16 0.00 0.00 0.00 -0.11 8 1 0.00 0.00 0.09 -0.06 -0.13 0.00 0.00 0.00 0.68 9 6 0.00 0.00 -0.46 0.00 -0.16 0.00 0.00 0.00 -0.11 10 1 0.00 0.00 -0.09 0.06 -0.13 0.00 0.00 0.00 0.68 11 6 0.00 0.00 0.05 -0.13 -0.07 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.29 -0.26 -0.13 0.00 0.00 0.00 -0.13 13 6 0.00 0.00 0.06 -0.12 0.19 0.00 0.00 0.00 0.03 14 1 -0.02 -0.21 0.18 -0.21 0.27 0.00 -0.02 -0.03 0.06 15 1 0.02 0.21 0.18 -0.21 0.27 0.00 0.02 0.03 0.06 16 1 0.00 0.00 -0.18 0.07 0.25 0.00 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 350.6780 371.9278 410.2368 Red. masses -- 2.7781 3.3077 1.0450 Frc consts -- 0.2013 0.2696 0.1036 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.00 0.22 -0.12 0.00 0.00 0.00 0.00 2 1 -0.10 -0.22 0.00 0.11 -0.22 0.00 0.02 0.00 0.01 3 1 -0.10 -0.22 0.00 0.11 -0.22 0.00 -0.02 0.00 0.01 4 1 0.30 -0.19 0.00 0.44 -0.19 0.00 0.00 0.00 0.01 5 6 0.02 0.20 0.00 0.17 0.11 0.00 0.00 0.00 -0.04 6 1 -0.08 0.25 0.00 0.15 0.11 0.00 0.00 0.00 -0.13 7 6 -0.04 0.16 0.00 0.03 0.05 0.00 0.00 0.00 -0.02 8 1 -0.20 0.25 0.00 -0.06 0.10 0.00 0.00 0.00 0.69 9 6 -0.04 -0.16 0.00 -0.03 0.05 0.00 0.00 0.00 0.02 10 1 -0.20 -0.25 0.00 0.06 0.10 0.00 0.00 0.00 -0.69 11 6 0.02 -0.20 0.00 -0.17 0.11 0.00 0.00 0.00 0.04 12 1 -0.08 -0.25 0.00 -0.15 0.11 0.00 0.00 0.00 0.13 13 6 0.03 0.11 0.00 -0.22 -0.12 0.00 0.00 0.00 0.00 14 1 -0.10 0.22 0.00 -0.11 -0.22 0.00 0.02 0.00 -0.01 15 1 -0.10 0.22 0.00 -0.11 -0.22 0.00 -0.02 0.00 -0.01 16 1 0.30 0.19 0.00 -0.44 -0.19 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 678.0594 961.1911 1066.0519 Red. masses -- 4.1468 2.5110 1.5937 Frc consts -- 1.1233 1.3668 1.0671 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.04 0.00 -0.09 0.04 0.00 -0.09 0.06 0.00 2 1 -0.11 0.10 0.00 -0.29 -0.16 0.02 -0.30 -0.16 0.02 3 1 -0.11 0.10 0.00 -0.29 -0.16 -0.02 -0.30 -0.16 -0.02 4 1 -0.31 0.08 0.00 0.28 -0.08 0.00 0.30 -0.07 0.00 5 6 -0.07 0.03 0.00 0.02 0.15 0.00 0.04 0.07 0.00 6 1 -0.30 0.14 0.00 0.16 0.10 0.00 0.30 -0.04 0.00 7 6 0.29 0.15 0.00 -0.09 -0.16 0.00 0.03 -0.09 0.00 8 1 0.28 0.16 0.00 -0.29 -0.07 0.00 0.19 -0.18 0.00 9 6 0.29 -0.15 0.00 0.09 -0.16 0.00 0.03 0.09 0.00 10 1 0.28 -0.16 0.00 0.29 -0.07 0.00 0.19 0.18 0.00 11 6 -0.07 -0.03 0.00 -0.02 0.15 0.00 0.04 -0.07 0.00 12 1 -0.30 -0.14 0.00 -0.16 0.10 0.00 0.30 0.04 0.00 13 6 -0.17 -0.04 0.00 0.09 0.04 0.00 -0.09 -0.06 0.00 14 1 -0.11 -0.10 0.00 0.29 -0.16 0.02 -0.30 0.16 -0.02 15 1 -0.11 -0.10 0.00 0.29 -0.16 -0.02 -0.30 0.16 0.02 16 1 -0.31 -0.08 0.00 -0.28 -0.08 0.00 0.30 0.07 0.00 16 17 18 A A A Frequencies -- 1164.4205 1164.5343 1212.3034 Red. masses -- 1.2297 1.2300 1.2746 Frc consts -- 0.9823 0.9828 1.1037 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.09 0.03 -0.06 0.00 2 1 0.45 -0.01 0.14 -0.45 0.01 -0.14 0.19 0.13 -0.03 3 1 -0.45 0.01 0.14 0.45 -0.01 -0.14 0.19 0.13 0.03 4 1 0.00 0.00 0.19 0.00 0.00 -0.19 -0.31 0.05 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.04 -0.01 0.06 0.00 6 1 0.00 0.00 0.03 0.00 0.00 -0.03 -0.34 0.21 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.34 0.10 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.34 0.10 0.00 11 6 0.00 0.00 0.04 0.00 0.00 0.04 0.01 0.06 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.03 0.34 0.21 0.00 13 6 0.00 0.00 -0.09 0.00 0.00 -0.09 -0.03 -0.06 0.00 14 1 -0.45 -0.01 0.14 -0.45 -0.01 0.14 -0.19 0.13 -0.03 15 1 0.45 0.01 0.14 0.45 0.01 0.14 -0.19 0.13 0.03 16 1 0.00 0.00 0.19 0.00 0.00 0.19 0.31 0.05 0.00 19 20 21 A A A Frequencies -- 1291.9428 1306.9893 1333.5716 Red. masses -- 2.8258 2.0904 1.7656 Frc consts -- 2.7789 2.1039 1.8501 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 0.00 -0.11 -0.09 0.00 0.02 -0.04 0.00 2 1 0.07 -0.07 0.04 0.01 0.10 -0.04 0.11 0.09 -0.03 3 1 0.07 -0.07 -0.04 0.01 0.10 0.04 0.11 0.09 0.03 4 1 0.53 -0.03 0.00 -0.54 0.04 0.00 -0.18 0.03 0.00 5 6 -0.22 -0.03 0.00 0.17 0.03 0.00 -0.01 0.13 0.00 6 1 -0.32 0.01 0.00 0.30 -0.02 0.00 -0.40 0.33 0.00 7 6 -0.07 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.13 0.00 8 1 0.01 -0.09 0.00 -0.20 0.09 0.00 0.23 -0.26 0.00 9 6 0.07 -0.03 0.00 -0.02 0.01 0.00 0.00 0.13 0.00 10 1 -0.01 -0.09 0.00 -0.20 -0.09 0.00 0.23 0.26 0.00 11 6 0.22 -0.03 0.00 0.17 -0.03 0.00 -0.01 -0.13 0.00 12 1 0.32 0.01 0.00 0.30 0.02 0.00 -0.40 -0.33 0.00 13 6 -0.15 0.08 0.00 -0.11 0.09 0.00 0.02 0.04 0.00 14 1 -0.07 -0.07 0.04 0.01 -0.10 0.04 0.11 -0.09 0.03 15 1 -0.07 -0.07 -0.04 0.01 -0.10 -0.04 0.11 -0.09 -0.03 16 1 -0.53 -0.03 0.00 -0.54 -0.04 0.00 -0.18 -0.03 0.00 22 23 24 A A A Frequencies -- 1453.5508 1513.5529 1551.5078 Red. masses -- 1.1932 1.3167 1.4599 Frc consts -- 1.4853 1.7772 2.0705 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 0.00 0.02 -0.06 0.00 2 1 0.05 0.04 -0.02 0.13 0.08 -0.01 0.16 0.10 -0.02 3 1 0.05 0.04 0.02 0.13 0.08 0.01 0.16 0.10 0.02 4 1 -0.09 0.01 0.00 -0.09 -0.01 0.00 -0.13 -0.01 0.00 5 6 0.00 0.08 0.00 -0.07 0.05 0.00 -0.08 0.06 0.00 6 1 -0.14 0.15 0.00 0.39 -0.17 0.00 0.57 -0.26 0.00 7 6 0.00 -0.05 0.00 -0.03 0.06 0.00 -0.08 0.01 0.00 8 1 0.56 -0.35 0.00 0.46 -0.19 0.00 0.02 -0.05 0.00 9 6 0.00 -0.05 0.00 -0.03 -0.06 0.00 0.08 0.01 0.00 10 1 -0.56 -0.35 0.00 0.46 0.19 0.00 -0.02 -0.05 0.00 11 6 0.00 0.08 0.00 -0.07 -0.05 0.00 0.08 0.06 0.00 12 1 0.14 0.15 0.00 0.39 0.17 0.00 -0.57 -0.26 0.00 13 6 0.00 -0.02 0.00 0.01 0.04 0.00 -0.02 -0.06 0.00 14 1 -0.05 0.04 -0.02 0.13 -0.08 0.01 -0.16 0.10 -0.02 15 1 -0.05 0.04 0.02 0.13 -0.08 -0.01 -0.16 0.10 0.02 16 1 0.09 0.01 0.00 -0.09 0.01 0.00 0.13 -0.01 0.00 25 26 27 A A A Frequencies -- 1719.1170 1736.3732 1749.6331 Red. masses -- 1.4714 1.2801 1.6918 Frc consts -- 2.5621 2.2739 3.0514 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.11 0.00 0.00 0.11 -0.02 0.00 2 1 -0.29 -0.13 -0.07 0.35 0.10 0.16 -0.27 -0.02 -0.18 3 1 -0.29 -0.13 0.07 0.35 0.10 -0.16 -0.27 -0.02 0.18 4 1 -0.24 0.12 0.00 0.38 -0.16 0.00 -0.34 0.13 0.00 5 6 0.07 -0.05 0.00 0.02 0.00 0.00 -0.10 0.05 0.00 6 1 -0.22 0.08 0.00 -0.02 0.02 0.00 0.22 -0.10 0.00 7 6 -0.07 0.07 0.00 0.02 0.00 0.00 0.06 -0.05 0.00 8 1 0.35 -0.14 0.00 -0.01 0.01 0.00 -0.24 0.10 0.00 9 6 -0.07 -0.07 0.00 -0.02 0.00 0.00 0.06 0.05 0.00 10 1 0.35 0.14 0.00 0.01 0.01 0.00 -0.24 -0.10 0.00 11 6 0.07 0.05 0.00 -0.02 0.00 0.00 -0.10 -0.05 0.00 12 1 -0.22 -0.08 0.00 0.02 0.02 0.00 0.22 0.10 0.00 13 6 0.05 -0.02 0.00 0.11 0.00 0.00 0.11 0.02 0.00 14 1 -0.29 0.13 0.07 -0.35 0.10 0.16 -0.27 0.02 0.18 15 1 -0.29 0.13 -0.07 -0.35 0.10 -0.16 -0.27 0.02 -0.18 16 1 -0.24 -0.12 0.00 -0.38 -0.16 0.00 -0.34 -0.13 0.00 28 29 30 A A A Frequencies -- 1824.1538 1824.1646 1834.3551 Red. masses -- 1.0506 1.0506 1.0466 Frc consts -- 2.0597 2.0598 2.0750 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.04 0.00 2 1 -0.18 -0.28 0.04 -0.18 -0.28 0.04 0.14 -0.34 0.28 3 1 0.18 0.28 0.04 0.18 0.28 0.04 0.14 -0.34 -0.28 4 1 0.00 0.00 0.52 0.00 0.00 0.52 -0.24 0.11 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 13 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.04 0.00 14 1 -0.18 0.28 -0.04 0.18 -0.28 0.04 -0.14 -0.34 0.28 15 1 0.18 -0.28 -0.04 -0.18 0.28 0.04 -0.14 -0.34 -0.28 16 1 0.00 0.00 -0.52 0.00 0.00 0.52 0.24 0.11 0.00 31 32 33 A A A Frequencies -- 1835.9068 2106.3089 3548.9872 Red. masses -- 1.0546 7.7526 1.0400 Frc consts -- 2.0944 20.2647 7.7178 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.04 -0.01 0.00 -0.04 0.00 0.00 2 1 -0.14 0.34 -0.27 0.03 -0.02 0.00 0.16 -0.19 -0.35 3 1 -0.14 0.34 0.27 0.03 -0.02 0.00 0.16 -0.19 0.35 4 1 0.25 -0.12 0.00 -0.09 0.04 0.00 0.11 0.34 0.00 5 6 0.02 -0.02 0.00 -0.19 0.14 0.00 0.00 0.00 0.00 6 1 -0.05 0.01 0.00 0.29 -0.04 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 0.47 -0.15 0.00 0.00 0.00 0.00 8 1 0.03 -0.01 0.00 -0.19 0.24 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.47 -0.15 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.00 0.19 0.24 0.00 0.00 0.00 0.00 11 6 0.02 0.02 0.00 0.19 0.14 0.00 0.00 0.00 0.00 12 1 -0.05 -0.01 0.00 -0.29 -0.04 0.00 0.00 0.00 0.00 13 6 0.00 0.04 0.00 -0.04 -0.01 0.00 -0.04 0.00 0.00 14 1 -0.14 -0.34 0.27 -0.03 -0.02 0.00 0.16 0.19 0.35 15 1 -0.14 -0.34 -0.27 -0.03 -0.02 0.00 0.16 0.19 -0.35 16 1 0.25 0.12 0.00 0.09 0.04 0.00 0.11 -0.34 0.00 34 35 36 A A A Frequencies -- 3549.0347 3706.0632 3710.2600 Red. masses -- 1.0400 1.0877 1.1054 Frc consts -- 7.7183 8.8023 8.9658 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 2 1 -0.16 0.19 0.35 0.00 0.00 0.00 -0.19 0.23 0.40 3 1 -0.16 0.19 -0.35 0.00 0.00 0.00 0.19 -0.23 0.40 4 1 -0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.33 -0.62 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.33 0.62 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 14 1 0.16 0.19 0.35 0.00 0.00 0.00 -0.19 -0.23 -0.40 15 1 0.16 0.19 -0.35 0.00 0.00 0.00 0.19 0.23 -0.40 16 1 0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3710.2827 3723.9658 3734.6969 Red. masses -- 1.1054 1.0957 1.0953 Frc consts -- 8.9658 8.9527 9.0010 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.02 0.00 2 1 0.19 -0.23 -0.40 0.00 0.00 0.00 0.03 -0.04 -0.07 3 1 -0.19 0.23 -0.40 0.00 0.00 0.00 0.03 -0.04 0.07 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.19 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 6 1 0.00 0.00 0.00 -0.03 -0.05 0.00 0.28 0.60 0.00 7 6 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.33 0.62 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.33 0.62 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.05 0.00 12 1 0.00 0.00 0.00 0.03 -0.05 0.00 0.28 -0.60 0.00 13 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 -0.19 -0.23 -0.40 0.00 0.00 0.00 0.03 0.04 0.07 15 1 0.19 0.23 -0.40 0.00 0.00 0.00 0.03 0.04 -0.07 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.19 0.00 40 41 42 A A A Frequencies -- 3741.1504 3744.1798 3747.7681 Red. masses -- 1.1046 1.1055 1.0958 Frc consts -- 9.1090 9.1307 9.0681 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 2 1 0.08 -0.09 -0.17 -0.09 0.10 0.19 -0.05 0.06 0.11 3 1 0.08 -0.09 0.17 -0.09 0.10 -0.19 -0.05 0.06 -0.11 4 1 -0.15 -0.48 0.00 0.17 0.55 0.00 0.10 0.31 0.00 5 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.05 0.00 6 1 0.16 0.35 0.00 0.10 0.21 0.00 0.26 0.53 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.03 0.00 0.00 0.00 0.00 0.02 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 11 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 12 1 -0.16 0.35 0.00 0.10 -0.21 0.00 -0.26 0.53 0.00 13 6 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 14 1 -0.08 -0.09 -0.17 -0.09 -0.10 -0.19 0.05 0.06 0.11 15 1 -0.08 -0.09 0.17 -0.09 -0.10 0.19 0.05 0.06 -0.11 16 1 0.15 -0.48 0.00 0.17 -0.55 0.00 -0.10 0.31 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 143.623181388.366191509.82955 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.60306 0.06239 0.05737 Rotational constants (GHZ): 12.56581 1.29990 1.19533 4 imaginary frequencies ignored. Zero-point vibrational energy 406308.5 (Joules/Mol) 97.11007 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.20 33.30 128.88 224.29 387.35 (Kelvin) 504.55 535.12 590.24 975.57 1382.94 1533.81 1675.34 1675.50 1744.23 1858.82 1880.46 1918.71 2091.33 2177.66 2232.27 2473.42 2498.25 2517.33 2624.55 2624.56 2639.22 2641.46 3030.50 5106.19 5106.26 5332.19 5338.23 5338.26 5357.95 5373.39 5382.67 5387.03 5392.20 Zero-point correction= 0.154755 (Hartree/Particle) Thermal correction to Energy= 0.162542 Thermal correction to Enthalpy= 0.163486 Thermal correction to Gibbs Free Energy= 0.119900 Sum of electronic and zero-point Energies= -229.911858 Sum of electronic and thermal Energies= -229.904071 Sum of electronic and thermal Enthalpies= -229.903127 Sum of electronic and thermal Free Energies= -229.946712 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.996 23.173 91.734 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.201 Vibrational 100.219 17.211 25.404 Vibration 1 0.593 1.986 7.241 Vibration 2 0.593 1.985 6.344 Vibration 3 0.602 1.957 3.669 Vibration 4 0.620 1.896 2.599 Vibration 5 0.674 1.730 1.601 Vibration 6 0.728 1.574 1.163 Vibration 7 0.744 1.530 1.072 Vibration 8 0.774 1.448 0.926 Q Log10(Q) Ln(Q) Total Bot 0.707703D-55 -55.150149 -126.987911 Total V=0 0.107633D+17 16.031944 36.914916 Vib (Bot) 0.123276D-67 -67.909121 -156.366529 Vib (Bot) 1 0.140608D+02 1.148010 2.643391 Vib (Bot) 2 0.894925D+01 0.951787 2.191570 Vib (Bot) 3 0.229549D+01 0.360876 0.830948 Vib (Bot) 4 0.129848D+01 0.113435 0.261193 Vib (Bot) 5 0.718134D+00 -0.143795 -0.331099 Vib (Bot) 6 0.525891D+00 -0.279104 -0.642662 Vib (Bot) 7 0.488856D+00 -0.310819 -0.715688 Vib (Bot) 8 0.431192D+00 -0.365329 -0.841202 Vib (V=0) 0.187487D+04 3.272972 7.536297 Vib (V=0) 1 0.145697D+02 1.163450 2.678943 Vib (V=0) 2 0.946321D+01 0.976039 2.247412 Vib (V=0) 3 0.284932D+01 0.454741 1.047079 Vib (V=0) 4 0.189142D+01 0.276788 0.637327 Vib (V=0) 5 0.137505D+01 0.138319 0.318492 Vib (V=0) 6 0.122565D+01 0.088365 0.203468 Vib (V=0) 7 0.119927D+01 0.078917 0.181714 Vib (V=0) 8 0.116025D+01 0.064551 0.148633 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.196415D+06 5.293175 12.187985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039533 0.000003954 0.000053865 2 1 0.000006994 0.000022960 0.000010874 3 1 0.000015639 0.000011265 0.000018064 4 1 -0.000022548 -0.000026080 -0.000015697 5 6 -0.000042114 -0.000073241 -0.000071080 6 1 0.000114170 0.000082741 -0.000000161 7 6 0.000019805 -0.000016147 -0.000049138 8 1 -0.000065163 -0.000039274 0.000012599 9 6 0.000040138 0.000035394 0.000014352 10 1 -0.000050757 -0.000001958 0.000058031 11 6 0.000005261 0.000066479 0.000088215 12 1 0.000079193 -0.000016514 -0.000115508 13 6 -0.000054295 -0.000038896 0.000004617 14 1 -0.000004087 -0.000007198 -0.000024717 15 1 0.000004598 -0.000019161 -0.000018018 16 1 -0.000007301 0.000015675 0.000033704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115508 RMS 0.000044915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Leave Link 716 at Fri Dec 15 11:54:14 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000139496 RMS 0.000036567 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 --- -0.00787 -0.00756 -0.00593 -0.00544 0.00002 Eigenvalues --- 0.00004 0.00065 0.00607 0.00984 0.08647 Eigenvalues --- 0.08648 0.08735 0.08740 0.12874 0.13769 Eigenvalues --- 0.15313 0.15454 0.17469 0.18222 0.18227 Eigenvalues --- 0.18798 0.19497 0.19501 0.20186 0.22730 Eigenvalues --- 0.23133 0.24258 0.43056 0.43114 0.44344 Eigenvalues --- 0.45224 0.46624 0.46625 0.47623 0.47624 Eigenvalues --- 0.48471 0.48488 0.48625 0.48697 0.49193 Eigenvalues --- 0.49858 0.70339 Eigenvalue 1 is -7.87D-03 should be greater than 0.000000 Eigenvector: D9 D17 D10 D15 D6 1 0.34080 0.34080 0.30014 0.30013 0.25782 D21 D2 D4 D20 D19 1 0.25782 0.25131 0.25131 0.25131 0.25131 Eigenvalue 2 is -7.56D-03 should be greater than 0.000000 Eigenvector: D21 D6 D20 D19 D2 1 0.27501 -0.27501 0.26728 0.26728 -0.26728 D4 D17 D9 D15 D10 1 -0.26728 0.24550 -0.24549 0.23964 -0.23964 Eigenvalue 3 is -5.93D-03 should be greater than 0.000000 Eigenvector: D18 D7 D16 D8 D17 1 0.41743 0.41742 0.38833 0.38833 0.27655 D9 D15 D10 D21 D6 1 0.27655 0.24745 0.24745 -0.09323 -0.09323 Eigenvalue 4 is -5.44D-03 should be greater than 0.000000 Eigenvector: D7 D18 D8 D16 D9 1 -0.37760 0.37760 -0.35418 0.35418 -0.35073 D17 D10 D15 D11 D14 1 0.35073 -0.32731 0.32731 -0.02368 0.02368 Angle between quadratic step and forces= 63.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034753 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 9.96D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00001 0.00000 -0.00002 -0.00002 2.05779 R2 2.05781 -0.00001 0.00000 -0.00002 -0.00002 2.05779 R3 2.05188 0.00003 0.00000 0.00004 0.00004 2.05192 R4 2.86229 -0.00004 0.00000 -0.00010 -0.00010 2.86219 R5 2.04067 0.00014 0.00000 0.00027 0.00027 2.04094 R6 2.87445 0.00002 0.00000 0.00008 0.00008 2.87453 R7 2.04518 0.00008 0.00000 0.00015 0.00015 2.04533 R8 2.72313 0.00005 0.00000 0.00013 0.00013 2.72326 R9 2.04518 0.00008 0.00000 0.00015 0.00015 2.04533 R10 2.87445 0.00002 0.00000 0.00008 0.00008 2.87453 R11 2.04067 0.00014 0.00000 0.00027 0.00027 2.04094 R12 2.86229 -0.00004 0.00000 -0.00010 -0.00010 2.86219 R13 2.05781 -0.00001 0.00000 -0.00002 -0.00002 2.05779 R14 2.05781 -0.00001 0.00000 -0.00002 -0.00002 2.05779 R15 2.05188 0.00003 0.00000 0.00004 0.00004 2.05192 A1 1.87350 0.00001 0.00000 -0.00004 -0.00004 1.87346 A2 1.88506 0.00000 0.00000 0.00005 0.00005 1.88512 A3 1.93953 -0.00004 0.00000 -0.00017 -0.00017 1.93936 A4 1.88506 0.00000 0.00000 0.00005 0.00005 1.88511 A5 1.93953 -0.00004 0.00000 -0.00017 -0.00017 1.93936 A6 1.93856 0.00005 0.00000 0.00028 0.00028 1.93884 A7 2.06962 0.00004 0.00000 0.00017 0.00017 2.06979 A8 2.12737 -0.00004 0.00000 -0.00013 -0.00013 2.12724 A9 2.08619 0.00000 0.00000 -0.00004 -0.00004 2.08615 A10 2.03789 0.00003 0.00000 0.00010 0.00010 2.03799 A11 2.18568 -0.00004 0.00000 -0.00014 -0.00014 2.18555 A12 2.05961 0.00001 0.00000 0.00004 0.00004 2.05965 A13 2.05961 0.00001 0.00000 0.00004 0.00004 2.05965 A14 2.18568 -0.00004 0.00000 -0.00014 -0.00014 2.18555 A15 2.03789 0.00003 0.00000 0.00010 0.00010 2.03799 A16 2.08619 0.00000 0.00000 -0.00004 -0.00004 2.08615 A17 2.12737 -0.00004 0.00000 -0.00013 -0.00013 2.12724 A18 2.06962 0.00004 0.00000 0.00017 0.00017 2.06979 A19 1.93953 -0.00004 0.00000 -0.00016 -0.00016 1.93938 A20 1.93953 -0.00004 0.00000 -0.00018 -0.00018 1.93935 A21 1.93856 0.00005 0.00000 0.00028 0.00028 1.93884 A22 1.87350 0.00001 0.00000 -0.00004 -0.00004 1.87346 A23 1.88506 0.00000 0.00000 0.00004 0.00004 1.88510 A24 1.88506 0.00000 0.00000 0.00006 0.00006 1.88512 D1 1.04256 -0.00001 0.00000 -0.00051 -0.00051 1.04206 D2 -2.09900 -0.00001 0.00000 -0.00039 -0.00039 -2.09939 D3 -1.04254 0.00001 0.00000 -0.00023 -0.00023 -1.04277 D4 2.09909 0.00001 0.00000 -0.00011 -0.00011 2.09898 D5 -3.14158 0.00000 0.00000 -0.00036 -0.00036 3.14124 D6 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 D7 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D8 -3.14158 0.00000 0.00000 -0.00016 -0.00016 3.14145 D9 3.14158 0.00000 0.00000 0.00012 0.00012 -3.14149 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D12 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00011 D13 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D14 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D15 -0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00031 D16 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D17 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14138 D18 0.00003 0.00000 0.00000 0.00007 0.00007 0.00010 D19 2.09890 0.00001 0.00000 -0.00043 -0.00043 2.09847 D20 -2.09919 -0.00002 0.00000 -0.00071 -0.00071 -2.09989 D21 -0.00014 0.00000 0.00000 -0.00057 -0.00057 -0.00071 D22 -1.04247 0.00001 0.00000 -0.00035 -0.00035 -1.04282 D23 1.04263 -0.00001 0.00000 -0.00063 -0.00063 1.04200 D24 -3.14151 0.00000 0.00000 -0.00049 -0.00049 3.14119 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.165142D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5147 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0799 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.5211 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0823 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.441 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0823 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.5211 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0799 -DE/DX = 0.0001 ! ! R12 R(11,13) 1.5147 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0889 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3439 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0061 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.127 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0061 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1268 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0714 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 118.5807 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.8892 -DE/DX = 0.0 ! ! A9 A(6,5,7) 119.5301 -DE/DX = 0.0 ! ! A10 A(5,7,8) 116.7627 -DE/DX = 0.0 ! ! A11 A(5,7,9) 125.2304 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.007 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.007 -DE/DX = 0.0 ! ! A14 A(7,9,11) 125.2304 -DE/DX = 0.0 ! ! A15 A(10,9,11) 116.7627 -DE/DX = 0.0 ! ! A16 A(9,11,12) 119.5301 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8892 -DE/DX = 0.0 ! ! A18 A(12,11,13) 118.5807 -DE/DX = 0.0 ! ! A19 A(11,13,14) 111.1271 -DE/DX = 0.0 ! ! A20 A(11,13,15) 111.1267 -DE/DX = 0.0 ! ! A21 A(11,13,16) 111.0714 -DE/DX = 0.0001 ! ! A22 A(14,13,15) 107.3439 -DE/DX = 0.0 ! ! A23 A(14,13,16) 108.0061 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.0061 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 59.7344 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -120.2637 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -59.7329 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 120.269 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 180.0007 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) 0.0027 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) -0.0027 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) 180.0005 -DE/DX = 0.0 ! ! D9 D(6,5,7,8) -180.0008 -DE/DX = 0.0 ! ! D10 D(6,5,7,9) 0.0024 -DE/DX = 0.0 ! ! D11 D(5,7,9,10) -180.0003 -DE/DX = 0.0 ! ! D12 D(5,7,9,11) -0.0048 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) 0.003 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) -180.0015 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) -0.0067 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) 180.0062 -DE/DX = 0.0 ! ! D17 D(10,9,11,12) 179.9888 -DE/DX = 0.0 ! ! D18 D(10,9,11,13) 0.0018 -DE/DX = 0.0 ! ! D19 D(9,11,13,14) 120.2582 -DE/DX = 0.0 ! ! D20 D(9,11,13,15) -120.2745 -DE/DX = 0.0 ! ! D21 D(9,11,13,16) -0.0083 -DE/DX = 0.0 ! ! D22 D(12,11,13,14) -59.729 -DE/DX = 0.0 ! ! D23 D(12,11,13,15) 59.7384 -DE/DX = 0.0 ! ! D24 D(12,11,13,16) 180.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Dec 15 11:54:14 2017, MaxMem= 262144000 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|CASSCF|STO-3G|C6H10|DT2315|15-Dec- 2017|0||#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk CASSCF/STO-3G Freq||Title Card Required||0,1|C,-5.1217857699,0.0858768489,-0.7018579 956|H,-4.3573096712,-0.6715580243,-0.8682125195|H,-5.2826628511,0.5982 602495,-1.6491628078|H,-6.0437760589,-0.4210469688,-0.433638876|C,-4.7 004004714,1.0584160707,0.3801747647|H,-3.7954122806,1.629979206,0.2371 761406|C,-5.5136233745,1.2476680041,1.6516214465|H,-6.4122570397,0.652 3824328,1.7484840937|C,-5.1808305075,2.1501135364,2.7246424473|H,-5.84 47043566,2.1913275445,3.5783769872|C,-3.9622639038,3.0598216687,2.7600 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:54:15 2017.