Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 18-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Ch air and Boat Structures\chair_ts_guess_frozen_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41274 -0.00032 -0.27767 H -1.80455 -0.0006 -1.27964 C -0.97772 1.20606 0.25648 H -1.30144 2.12549 -0.1992 H -0.82366 1.27829 1.31716 C -0.97707 -1.20636 0.25689 H -0.82259 -1.27792 1.31755 H -1.30047 -2.1262 -0.19814 C 1.41266 0.00014 0.27765 H 1.80447 0.00002 1.27961 C 0.9773 1.20638 -0.2565 H 1.30073 2.12575 0.19949 H 0.82337 1.27867 -1.31718 C 0.97742 -1.206 -0.2569 H 0.82355 -1.2774 -1.31764 H 1.30148 -2.12555 0.19822 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0212 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0209 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1881 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1856 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5112 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0107 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8779 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8552 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8186 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5673 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4233 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8709 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0224 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8479 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8174 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4283 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5632 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1859 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1868 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5131 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8535 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5634 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4316 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9965 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8812 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8287 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8487 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4594 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5791 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8509 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0049 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8293 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0582 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4881 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.252 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7502 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8199 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.44 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5145 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0786 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2267 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.793 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7711 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4658 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9365 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8244 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.4162 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8419 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2702 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4892 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4106 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4774 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2368 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9883 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.3399 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8895 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.351 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.3208 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5501 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.9022 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5741 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.1966 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2534 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0451 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4767 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4419 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7404 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.828 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2261 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4847 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0918 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4691 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8202 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.787 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412741 -0.000315 -0.277670 2 1 0 -1.804553 -0.000598 -1.279641 3 6 0 -0.977717 1.206062 0.256484 4 1 0 -1.301442 2.125485 -0.199200 5 1 0 -0.823662 1.278293 1.317162 6 6 0 -0.977069 -1.206358 0.256890 7 1 0 -0.822594 -1.277922 1.317550 8 1 0 -1.300469 -2.126198 -0.198142 9 6 0 1.412661 0.000143 0.277650 10 1 0 1.804471 0.000015 1.279614 11 6 0 0.977296 1.206377 -0.256497 12 1 0 1.300732 2.125753 0.199494 13 1 0 0.823374 1.278673 -1.317184 14 6 0 0.977424 -1.206002 -0.256895 15 1 0 0.823549 -1.277398 -1.317641 16 1 0 1.301480 -2.125548 0.198216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389213 2.121171 0.000000 4 H 2.130157 2.437356 1.076004 0.000000 5 H 2.127285 3.056321 1.074238 1.801489 0.000000 6 C 1.389282 2.121206 2.412420 3.378522 2.705772 7 H 2.127271 3.056338 2.705568 3.756728 2.556215 8 H 2.130331 2.437605 3.378581 4.251683 3.756867 9 C 2.879458 3.574300 2.677423 3.480060 2.777660 10 H 3.574295 4.424346 3.200299 4.043663 2.922753 11 C 2.677467 3.200359 2.021194 2.457781 2.392702 12 H 3.480056 4.043761 2.457724 2.632540 2.545667 13 H 2.777879 2.923003 2.392829 2.545942 3.106848 14 C 2.677126 3.199751 3.147092 4.036752 3.448665 15 H 2.777314 2.922085 3.448188 4.164866 4.023313 16 H 3.479954 4.043132 4.037048 5.000442 4.165862 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075987 1.801460 0.000000 9 C 2.677104 2.776906 3.479767 0.000000 10 H 3.199729 2.921649 4.042919 1.075847 0.000000 11 C 3.147126 3.448038 4.037038 1.389193 2.121123 12 H 4.036661 4.164561 5.000345 2.129989 2.437042 13 H 3.448867 4.023333 4.166067 2.127297 3.056285 14 C 2.020895 2.392512 2.457440 1.389228 2.121166 15 H 2.392994 3.107092 2.546604 2.126997 3.056096 16 H 2.457669 2.546187 2.631965 2.130078 2.437302 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074233 1.801590 0.000000 14 C 2.412379 3.378374 2.705837 0.000000 15 H 2.705329 3.756440 2.556071 1.074224 0.000000 16 H 3.378400 4.251301 3.756826 1.075966 1.801555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412741 -0.000315 0.277670 2 1 0 1.804553 -0.000599 1.279641 3 6 0 0.977718 1.206062 -0.256484 4 1 0 1.301443 2.125485 0.199200 5 1 0 0.823663 1.278293 -1.317162 6 6 0 0.977069 -1.206358 -0.256890 7 1 0 0.822594 -1.277922 -1.317550 8 1 0 1.300469 -2.126198 0.198142 9 6 0 -1.412661 0.000144 -0.277650 10 1 0 -1.804471 0.000016 -1.279614 11 6 0 -0.977295 1.206377 0.256497 12 1 0 -1.300731 2.125754 -0.199494 13 1 0 -0.823373 1.278673 1.317184 14 6 0 -0.977424 -1.206002 0.256895 15 1 0 -0.823549 -1.277398 1.317641 16 1 0 -1.301480 -2.125547 -0.198216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906482 4.0321002 2.4709835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424654591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322318 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10049 -1.03229 -0.95516 -0.87207 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50790 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47898 -0.33701 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20659 0.28003 0.28798 0.30974 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34105 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57361 0.88000 0.88834 0.89364 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06964 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12133 1.14685 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28956 1.29579 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40626 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45966 1.48853 1.61267 1.62732 1.67678 Alpha virt. eigenvalues -- 1.77713 1.95806 2.00039 2.28243 2.30771 Alpha virt. eigenvalues -- 2.75374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303539 0.407678 0.438545 -0.044492 -0.049741 0.438381 2 H 0.407678 0.468746 -0.042379 -0.002380 0.002275 -0.042382 3 C 0.438545 -0.042379 5.372745 0.387650 0.397077 -0.112801 4 H -0.044492 -0.002380 0.387650 0.471782 -0.024086 0.003384 5 H -0.049741 0.002275 0.397077 -0.024086 0.474389 0.000553 6 C 0.438381 -0.042382 -0.112801 0.003384 0.000553 5.372788 7 H -0.049747 0.002275 0.000557 -0.000042 0.001855 0.397065 8 H -0.044459 -0.002376 0.003382 -0.000062 -0.000042 0.387643 9 C -0.052574 0.000010 -0.055685 0.001080 -0.006372 -0.055740 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055679 0.000218 0.093259 -0.010524 -0.020958 -0.018449 12 H 0.001081 -0.000016 -0.010527 -0.000290 -0.000562 0.000187 13 H -0.006371 0.000396 -0.020951 -0.000562 0.000956 0.000459 14 C -0.055736 0.000215 -0.018450 0.000187 0.000460 0.093501 15 H -0.006374 0.000397 0.000460 -0.000011 -0.000005 -0.020954 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010546 7 8 9 10 11 12 1 C -0.049747 -0.044459 -0.052574 0.000009 -0.055679 0.001081 2 H 0.002275 -0.002376 0.000010 0.000004 0.000218 -0.000016 3 C 0.000557 0.003382 -0.055685 0.000218 0.093259 -0.010527 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010524 -0.000290 5 H 0.001855 -0.000042 -0.006372 0.000396 -0.020958 -0.000562 6 C 0.397065 0.387643 -0.055740 0.000215 -0.018449 0.000187 7 H 0.474417 -0.024079 -0.006379 0.000398 0.000461 -0.000011 8 H -0.024079 0.471731 0.001081 -0.000016 0.000187 0.000000 9 C -0.006379 0.001081 5.303645 0.407688 0.438543 -0.044519 10 H 0.000398 -0.000016 0.407688 0.468767 -0.042388 -0.002382 11 C 0.000461 0.000187 0.438543 -0.042388 5.372791 0.387651 12 H -0.000011 0.000000 -0.044519 -0.002382 0.387651 0.471808 13 H -0.000005 -0.000011 -0.049735 0.002275 0.397080 -0.024074 14 C -0.020979 -0.010547 0.438314 -0.042390 -0.112819 0.003387 15 H 0.000957 -0.000561 -0.049787 0.002277 0.000554 -0.000042 16 H -0.000560 -0.000290 -0.044490 -0.002380 0.003385 -0.000062 13 14 15 16 1 C -0.006371 -0.055736 -0.006374 0.001080 2 H 0.000396 0.000215 0.000397 -0.000016 3 C -0.020951 -0.018450 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000956 0.000460 -0.000005 -0.000011 6 C 0.000459 0.093501 -0.020954 -0.010546 7 H -0.000005 -0.020979 0.000957 -0.000560 8 H -0.000011 -0.010547 -0.000561 -0.000290 9 C -0.049735 0.438314 -0.049787 -0.044490 10 H 0.002275 -0.042390 0.002277 -0.002380 11 C 0.397080 -0.112819 0.000554 0.003385 12 H -0.024074 0.003387 -0.000042 -0.000062 13 H 0.474363 0.000554 0.001856 -0.000042 14 C 0.000554 5.372926 0.397075 0.387655 15 H 0.001856 0.397075 0.474428 -0.024066 16 H -0.000042 0.387655 -0.024066 0.471759 Mulliken charges: 1 1 C -0.225140 2 H 0.207337 3 C -0.433286 4 H 0.218382 5 H 0.223817 6 C -0.433305 7 H 0.223817 8 H 0.218419 9 C -0.225081 10 H 0.207324 11 C -0.433310 12 H 0.218373 13 H 0.223814 14 C -0.433351 15 H 0.223796 16 H 0.218397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017803 3 C 0.008913 6 C 0.008930 9 C -0.017757 11 C 0.008876 14 C 0.008841 APT charges: 1 1 C -0.373842 2 H 0.467477 3 C -0.980323 4 H 0.531916 5 H 0.401562 6 C -0.980184 7 H 0.401387 8 H 0.531988 9 C -0.373569 10 H 0.467473 11 C -0.980346 12 H 0.531811 13 H 0.401602 14 C -0.980335 15 H 0.401416 16 H 0.531968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093635 3 C -0.046846 6 C -0.046808 9 C 0.093904 11 C -0.046933 14 C -0.046951 Electronic spatial extent (au): = 569.9918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0002 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6424 ZZ= -36.8763 XY= 0.0021 XZ= 2.0240 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4081 YY= 3.3210 ZZ= 2.0871 XY= 0.0021 XZ= 2.0240 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= -0.0030 ZZZ= 0.0010 XYY= 0.0005 XXY= -0.0034 XXZ= 0.0014 XZZ= -0.0019 YZZ= 0.0033 YYZ= -0.0017 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7985 YYYY= -308.2317 ZZZZ= -86.4913 XXXY= 0.0151 XXXZ= 13.2381 YYYX= 0.0060 YYYZ= -0.0018 ZZZX= 2.6492 ZZZY= 0.0004 XXYY= -111.5027 XXZZ= -73.4828 YYZZ= -68.8240 XXYZ= -0.0019 YYXZ= 4.0258 ZZXY= 0.0009 N-N= 2.317424654591D+02 E-N=-1.001825524744D+03 KE= 2.312263058468D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.865 0.001 69.206 7.391 0.000 45.876 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040392 0.000004310 -0.000058097 2 1 0.000000318 0.000000505 -0.000001422 3 6 -0.000003439 -0.000004020 0.000024225 4 1 0.000007833 -0.000012817 0.000000145 5 1 0.000021277 -0.000005434 -0.000002732 6 6 0.000111720 -0.000003255 0.000013165 7 1 -0.000001306 -0.000003446 0.000005616 8 1 -0.000015472 0.000015259 -0.000012530 9 6 -0.000032188 0.000043636 0.000085385 10 1 -0.000004636 0.000001876 0.000011994 11 6 0.000016600 0.000012773 0.000007072 12 1 -0.000012255 0.000002272 -0.000027007 13 1 -0.000029009 0.000001382 0.000002703 14 6 -0.000035818 0.000010451 -0.000040625 15 1 -0.000049772 -0.000041768 -0.000009378 16 1 -0.000014244 -0.000021725 0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111720 RMS 0.000028994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108618 RMS 0.000019095 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01454 0.01663 Eigenvalues --- 0.02071 0.02899 0.03078 0.04507 0.04659 Eigenvalues --- 0.04986 0.05228 0.06163 0.06297 0.06410 Eigenvalues --- 0.06666 0.06713 0.06840 0.07151 0.08314 Eigenvalues --- 0.08362 0.08701 0.10397 0.12712 0.13934 Eigenvalues --- 0.16251 0.17248 0.18081 0.36659 0.38833 Eigenvalues --- 0.38928 0.39061 0.39134 0.39257 0.39261 Eigenvalues --- 0.39642 0.39719 0.39823 0.39826 0.47172 Eigenvalues --- 0.51482 0.54412 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R12 R2 1 0.55180 -0.55176 -0.14747 -0.14743 0.14742 R11 D11 D42 D4 D35 1 0.14740 0.11265 0.11260 0.11254 0.11252 RFO step: Lambda0=2.690424530D-08 Lambda=-3.46198134D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044225 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R3 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81950 -0.00006 0.00000 -0.00144 -0.00144 3.81806 R7 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 3.81894 -0.00011 0.00000 -0.00088 -0.00088 3.81806 R10 2.03306 0.00001 0.00000 0.00001 0.00001 2.03306 R11 2.62519 0.00001 0.00000 0.00014 0.00014 2.62534 R12 2.62526 0.00007 0.00000 0.00008 0.00008 2.62534 R13 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R16 2.03328 0.00001 0.00000 0.00005 0.00005 2.03333 A1 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A2 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A3 2.10332 0.00000 0.00000 -0.00017 -0.00017 2.10314 A4 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A5 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A6 1.77771 0.00000 0.00000 -0.00009 -0.00009 1.77762 A7 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A8 1.75523 -0.00001 0.00000 0.00005 0.00005 1.75528 A9 1.68290 -0.00001 0.00000 0.00026 0.00026 1.68316 A10 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A11 2.07733 -0.00001 0.00000 -0.00026 -0.00026 2.07707 A12 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A13 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A14 1.68299 0.00001 0.00000 0.00017 0.00017 1.68316 A15 1.75516 0.00000 0.00000 0.00013 0.00013 1.75528 A16 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A17 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A18 2.10335 -0.00001 0.00000 -0.00021 -0.00021 2.10314 A19 1.77768 -0.00001 0.00000 -0.00006 -0.00006 1.77762 A20 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A21 1.68305 -0.00001 0.00000 0.00011 0.00011 1.68316 A22 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A23 2.07487 0.00001 0.00000 -0.00012 -0.00012 2.07474 A24 1.98669 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A25 1.77760 -0.00001 0.00000 0.00003 0.00003 1.77762 A26 1.68353 -0.00002 0.00000 -0.00037 -0.00037 1.68316 A27 1.75544 -0.00001 0.00000 -0.00015 -0.00015 1.75528 A28 2.07434 0.00003 0.00000 0.00041 0.00041 2.07474 A29 2.07703 0.00001 0.00000 0.00005 0.00005 2.07707 A30 1.98670 -0.00001 0.00000 -0.00018 -0.00018 1.98651 D1 0.31517 -0.00001 0.00000 0.00039 0.00039 0.31556 D2 2.87086 0.00001 0.00000 0.00018 0.00018 2.87103 D3 -1.59265 0.00000 0.00000 0.00040 0.00040 -1.59224 D4 3.10233 0.00000 0.00000 0.00036 0.00036 3.10268 D5 -0.62517 0.00002 0.00000 0.00014 0.00014 -0.62503 D6 1.19450 0.00001 0.00000 0.00037 0.00037 1.19487 D7 -2.87132 0.00001 0.00000 0.00029 0.00029 -2.87103 D8 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D9 1.59221 -0.00001 0.00000 0.00004 0.00004 1.59224 D10 0.62471 -0.00001 0.00000 0.00033 0.00033 0.62503 D11 -3.10269 -0.00002 0.00000 0.00001 0.00001 -3.10268 D12 -1.19495 -0.00002 0.00000 0.00008 0.00008 -1.19487 D13 -0.95882 -0.00001 0.00000 -0.00068 -0.00068 -0.95950 D14 -3.10362 -0.00002 0.00000 -0.00091 -0.00091 -3.10453 D15 1.15918 -0.00001 0.00000 -0.00079 -0.00079 1.15839 D16 -3.10393 0.00000 0.00000 -0.00061 -0.00061 -3.10453 D17 1.03446 -0.00001 0.00000 -0.00084 -0.00084 1.03362 D18 -0.98592 0.00000 0.00000 -0.00072 -0.00072 -0.98664 D19 1.15908 0.00000 0.00000 -0.00069 -0.00069 1.15839 D20 -0.98572 -0.00001 0.00000 -0.00093 -0.00093 -0.98664 D21 -3.00610 0.00000 0.00000 -0.00080 -0.00080 -3.00690 D22 0.95973 0.00001 0.00000 -0.00023 -0.00023 0.95950 D23 -1.15785 -0.00001 0.00000 -0.00055 -0.00055 -1.15839 D24 3.10476 0.00001 0.00000 -0.00022 -0.00022 3.10453 D25 -1.15804 0.00000 0.00000 -0.00035 -0.00035 -1.15839 D26 3.00756 -0.00002 0.00000 -0.00067 -0.00067 3.00690 D27 0.98699 0.00000 0.00000 -0.00035 -0.00035 0.98664 D28 3.10498 0.00000 0.00000 -0.00045 -0.00045 3.10453 D29 0.98740 -0.00003 0.00000 -0.00076 -0.00076 0.98664 D30 -1.03318 0.00000 0.00000 -0.00044 -0.00044 -1.03362 D31 -1.59267 -0.00001 0.00000 0.00043 0.00043 -1.59224 D32 0.31495 -0.00001 0.00000 0.00062 0.00062 0.31556 D33 2.87066 0.00002 0.00000 0.00037 0.00037 2.87103 D34 1.19454 0.00000 0.00000 0.00034 0.00034 1.19487 D35 3.10215 0.00000 0.00000 0.00053 0.00053 3.10268 D36 -0.62532 0.00002 0.00000 0.00028 0.00028 -0.62503 D37 1.59219 0.00000 0.00000 0.00005 0.00005 1.59225 D38 -2.87080 -0.00003 0.00000 -0.00023 -0.00023 -2.87103 D39 -0.31576 0.00001 0.00000 0.00020 0.00020 -0.31556 D40 -1.19501 -0.00001 0.00000 0.00014 0.00014 -1.19487 D41 0.62518 -0.00004 0.00000 -0.00015 -0.00015 0.62503 D42 -3.10297 0.00001 0.00000 0.00028 0.00028 -3.10268 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.596469D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0212 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0209 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1881 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1856 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5112 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0107 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8779 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8552 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8186 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5673 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4233 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8709 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0224 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8479 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4283 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5632 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1859 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1868 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5131 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8535 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5634 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4316 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8812 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8287 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8487 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4594 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5791 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8509 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0049 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8293 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0582 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4881 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.252 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7502 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8199 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.44 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5145 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0786 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2267 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.793 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7711 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4658 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9365 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8244 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4162 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8419 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2702 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4892 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4106 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4774 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2368 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9883 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.3399 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8895 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.351 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.3208 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5501 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.9022 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5741 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.1966 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2534 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0451 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4767 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4419 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7404 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.828 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2261 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4847 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0918 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4691 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8202 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412741 -0.000315 -0.277670 2 1 0 -1.804553 -0.000598 -1.279641 3 6 0 -0.977717 1.206062 0.256484 4 1 0 -1.301442 2.125485 -0.199200 5 1 0 -0.823662 1.278293 1.317162 6 6 0 -0.977069 -1.206358 0.256890 7 1 0 -0.822594 -1.277922 1.317550 8 1 0 -1.300469 -2.126198 -0.198142 9 6 0 1.412661 0.000143 0.277650 10 1 0 1.804471 0.000015 1.279614 11 6 0 0.977296 1.206377 -0.256497 12 1 0 1.300732 2.125753 0.199494 13 1 0 0.823374 1.278673 -1.317184 14 6 0 0.977424 -1.206002 -0.256895 15 1 0 0.823549 -1.277398 -1.317641 16 1 0 1.301480 -2.125548 0.198216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389213 2.121171 0.000000 4 H 2.130157 2.437356 1.076004 0.000000 5 H 2.127285 3.056321 1.074238 1.801489 0.000000 6 C 1.389282 2.121206 2.412420 3.378522 2.705772 7 H 2.127271 3.056338 2.705568 3.756728 2.556215 8 H 2.130331 2.437605 3.378581 4.251683 3.756867 9 C 2.879458 3.574300 2.677423 3.480060 2.777660 10 H 3.574295 4.424346 3.200299 4.043663 2.922753 11 C 2.677467 3.200359 2.021194 2.457781 2.392702 12 H 3.480056 4.043761 2.457724 2.632540 2.545667 13 H 2.777879 2.923003 2.392829 2.545942 3.106848 14 C 2.677126 3.199751 3.147092 4.036752 3.448665 15 H 2.777314 2.922085 3.448188 4.164866 4.023313 16 H 3.479954 4.043132 4.037048 5.000442 4.165862 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075987 1.801460 0.000000 9 C 2.677104 2.776906 3.479767 0.000000 10 H 3.199729 2.921649 4.042919 1.075847 0.000000 11 C 3.147126 3.448038 4.037038 1.389193 2.121123 12 H 4.036661 4.164561 5.000345 2.129989 2.437042 13 H 3.448867 4.023333 4.166067 2.127297 3.056285 14 C 2.020895 2.392512 2.457440 1.389228 2.121166 15 H 2.392994 3.107092 2.546604 2.126997 3.056096 16 H 2.457669 2.546187 2.631965 2.130078 2.437302 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074233 1.801590 0.000000 14 C 2.412379 3.378374 2.705837 0.000000 15 H 2.705329 3.756440 2.556071 1.074224 0.000000 16 H 3.378400 4.251301 3.756826 1.075966 1.801555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412741 -0.000315 0.277670 2 1 0 1.804553 -0.000599 1.279641 3 6 0 0.977718 1.206062 -0.256484 4 1 0 1.301443 2.125485 0.199200 5 1 0 0.823663 1.278293 -1.317162 6 6 0 0.977069 -1.206358 -0.256890 7 1 0 0.822594 -1.277922 -1.317550 8 1 0 1.300469 -2.126198 0.198142 9 6 0 -1.412661 0.000144 -0.277650 10 1 0 -1.804471 0.000016 -1.279614 11 6 0 -0.977295 1.206377 0.256497 12 1 0 -1.300731 2.125754 -0.199494 13 1 0 -0.823373 1.278673 1.317184 14 6 0 -0.977424 -1.206002 0.256895 15 1 0 -0.823549 -1.277398 1.317641 16 1 0 -1.301480 -2.125547 -0.198216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906482 4.0321002 2.4709835 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|KL1111|18-Mar-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-1.412741,-0.000315,-0.2776 7|H,-1.804553,-0.000598,-1.279641|C,-0.977717,1.206062,0.256484|H,-1.3 01442,2.125485,-0.1992|H,-0.823662,1.278293,1.317162|C,-0.977069,-1.20 6358,0.25689|H,-0.822594,-1.277922,1.31755|H,-1.300469,-2.126198,-0.19 8142|C,1.412661,0.000143,0.27765|H,1.804471,0.000015,1.279614|C,0.9772 96,1.206377,-0.256497|H,1.300732,2.125753,0.199494|H,0.823374,1.278673 ,-1.317184|C,0.977424,-1.206002,-0.256895|H,0.823549,-1.277398,-1.3176 41|H,1.30148,-2.125548,0.198216||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6193223|RMSD=3.924e-009|RMSF=2.899e-005|Dipole=0.0001827,-0.0000 883,0.0000255|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-4.0208036,2.4690905, 1.5517132,-0.0015957,1.5047948,0.0000972|PG=C01 [X(C6H10)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 13:50:23 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_frozen_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.412741,-0.000315,-0.27767 H,0,-1.804553,-0.000598,-1.279641 C,0,-0.977717,1.206062,0.256484 H,0,-1.301442,2.125485,-0.1992 H,0,-0.823662,1.278293,1.317162 C,0,-0.977069,-1.206358,0.25689 H,0,-0.822594,-1.277922,1.31755 H,0,-1.300469,-2.126198,-0.198142 C,0,1.412661,0.000143,0.27765 H,0,1.804471,0.000015,1.279614 C,0,0.977296,1.206377,-0.256497 H,0,1.300732,2.125753,0.199494 H,0,0.823374,1.278673,-1.317184 C,0,0.977424,-1.206002,-0.256895 H,0,0.823549,-1.277398,-1.317641 H,0,1.30148,-2.125548,0.198216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0212 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0209 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1881 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1856 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5112 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0107 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8779 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8552 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8186 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5673 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4233 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8709 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0224 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8479 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8174 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4283 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5632 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1859 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1868 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5131 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8535 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5634 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4316 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9965 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8812 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8287 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8487 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4594 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5791 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8509 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0049 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8293 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0582 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4881 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.252 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7502 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8199 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.44 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5145 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0786 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2267 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.793 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7711 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4658 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9365 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8244 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.4162 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8419 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2702 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4892 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4106 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4774 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2368 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9883 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.3399 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8895 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.351 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.3208 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5501 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.9022 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5741 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.1966 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2534 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0451 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4767 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4419 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7404 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.828 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2261 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4847 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0918 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4691 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8202 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.787 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412741 -0.000315 -0.277670 2 1 0 -1.804553 -0.000598 -1.279641 3 6 0 -0.977717 1.206062 0.256484 4 1 0 -1.301442 2.125485 -0.199200 5 1 0 -0.823662 1.278293 1.317162 6 6 0 -0.977069 -1.206358 0.256890 7 1 0 -0.822594 -1.277922 1.317550 8 1 0 -1.300469 -2.126198 -0.198142 9 6 0 1.412661 0.000143 0.277650 10 1 0 1.804471 0.000015 1.279614 11 6 0 0.977296 1.206377 -0.256497 12 1 0 1.300732 2.125753 0.199494 13 1 0 0.823374 1.278673 -1.317184 14 6 0 0.977424 -1.206002 -0.256895 15 1 0 0.823549 -1.277398 -1.317641 16 1 0 1.301480 -2.125548 0.198216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389213 2.121171 0.000000 4 H 2.130157 2.437356 1.076004 0.000000 5 H 2.127285 3.056321 1.074238 1.801489 0.000000 6 C 1.389282 2.121206 2.412420 3.378522 2.705772 7 H 2.127271 3.056338 2.705568 3.756728 2.556215 8 H 2.130331 2.437605 3.378581 4.251683 3.756867 9 C 2.879458 3.574300 2.677423 3.480060 2.777660 10 H 3.574295 4.424346 3.200299 4.043663 2.922753 11 C 2.677467 3.200359 2.021194 2.457781 2.392702 12 H 3.480056 4.043761 2.457724 2.632540 2.545667 13 H 2.777879 2.923003 2.392829 2.545942 3.106848 14 C 2.677126 3.199751 3.147092 4.036752 3.448665 15 H 2.777314 2.922085 3.448188 4.164866 4.023313 16 H 3.479954 4.043132 4.037048 5.000442 4.165862 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075987 1.801460 0.000000 9 C 2.677104 2.776906 3.479767 0.000000 10 H 3.199729 2.921649 4.042919 1.075847 0.000000 11 C 3.147126 3.448038 4.037038 1.389193 2.121123 12 H 4.036661 4.164561 5.000345 2.129989 2.437042 13 H 3.448867 4.023333 4.166067 2.127297 3.056285 14 C 2.020895 2.392512 2.457440 1.389228 2.121166 15 H 2.392994 3.107092 2.546604 2.126997 3.056096 16 H 2.457669 2.546187 2.631965 2.130078 2.437302 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074233 1.801590 0.000000 14 C 2.412379 3.378374 2.705837 0.000000 15 H 2.705329 3.756440 2.556071 1.074224 0.000000 16 H 3.378400 4.251301 3.756826 1.075966 1.801555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412741 -0.000315 0.277670 2 1 0 1.804553 -0.000599 1.279641 3 6 0 0.977718 1.206062 -0.256484 4 1 0 1.301443 2.125485 0.199200 5 1 0 0.823663 1.278293 -1.317162 6 6 0 0.977069 -1.206358 -0.256890 7 1 0 0.822594 -1.277922 -1.317550 8 1 0 1.300469 -2.126198 0.198142 9 6 0 -1.412661 0.000144 -0.277650 10 1 0 -1.804471 0.000016 -1.279614 11 6 0 -0.977295 1.206377 0.256497 12 1 0 -1.300731 2.125754 -0.199494 13 1 0 -0.823373 1.278673 1.317184 14 6 0 -0.977424 -1.206002 0.256895 15 1 0 -0.823549 -1.277398 1.317641 16 1 0 -1.301480 -2.125547 -0.198216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906482 4.0321002 2.4709835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424654591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Chair and Boat Structures\chair_ts_guess_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322318 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.17D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.79D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-10 7.42D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-10 3.00D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-12 5.37D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.92D-14 8.13D-08. InvSVY: IOpt=1 It= 1 EMax= 9.84D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10049 -1.03229 -0.95516 -0.87207 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65469 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50790 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47898 -0.33701 -0.28113 Alpha virt. eigenvalues -- 0.14421 0.20659 0.28003 0.28798 0.30974 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34105 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41867 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57361 0.88000 0.88834 0.89364 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06964 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12133 1.14685 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28956 1.29579 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40626 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45966 1.48853 1.61267 1.62732 1.67678 Alpha virt. eigenvalues -- 1.77713 1.95806 2.00039 2.28243 2.30771 Alpha virt. eigenvalues -- 2.75374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303539 0.407678 0.438545 -0.044492 -0.049741 0.438381 2 H 0.407678 0.468746 -0.042379 -0.002380 0.002275 -0.042382 3 C 0.438545 -0.042379 5.372745 0.387650 0.397077 -0.112801 4 H -0.044492 -0.002380 0.387650 0.471782 -0.024086 0.003384 5 H -0.049741 0.002275 0.397077 -0.024086 0.474389 0.000553 6 C 0.438381 -0.042382 -0.112801 0.003384 0.000553 5.372788 7 H -0.049747 0.002275 0.000557 -0.000042 0.001855 0.397065 8 H -0.044459 -0.002376 0.003382 -0.000062 -0.000042 0.387643 9 C -0.052574 0.000010 -0.055685 0.001080 -0.006372 -0.055740 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000215 11 C -0.055679 0.000218 0.093259 -0.010524 -0.020958 -0.018449 12 H 0.001081 -0.000016 -0.010527 -0.000290 -0.000562 0.000187 13 H -0.006371 0.000396 -0.020951 -0.000562 0.000956 0.000459 14 C -0.055736 0.000215 -0.018450 0.000187 0.000460 0.093502 15 H -0.006374 0.000397 0.000460 -0.000011 -0.000005 -0.020954 16 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010546 7 8 9 10 11 12 1 C -0.049747 -0.044459 -0.052574 0.000009 -0.055679 0.001081 2 H 0.002275 -0.002376 0.000010 0.000004 0.000218 -0.000016 3 C 0.000557 0.003382 -0.055685 0.000218 0.093259 -0.010527 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010524 -0.000290 5 H 0.001855 -0.000042 -0.006372 0.000396 -0.020958 -0.000562 6 C 0.397065 0.387643 -0.055740 0.000215 -0.018449 0.000187 7 H 0.474417 -0.024079 -0.006379 0.000398 0.000461 -0.000011 8 H -0.024079 0.471731 0.001081 -0.000016 0.000187 0.000000 9 C -0.006379 0.001081 5.303645 0.407688 0.438543 -0.044519 10 H 0.000398 -0.000016 0.407688 0.468767 -0.042388 -0.002382 11 C 0.000461 0.000187 0.438543 -0.042388 5.372791 0.387651 12 H -0.000011 0.000000 -0.044519 -0.002382 0.387651 0.471808 13 H -0.000005 -0.000011 -0.049735 0.002275 0.397080 -0.024074 14 C -0.020979 -0.010547 0.438314 -0.042390 -0.112819 0.003387 15 H 0.000957 -0.000561 -0.049787 0.002277 0.000554 -0.000042 16 H -0.000560 -0.000290 -0.044490 -0.002380 0.003385 -0.000062 13 14 15 16 1 C -0.006371 -0.055736 -0.006374 0.001080 2 H 0.000396 0.000215 0.000397 -0.000016 3 C -0.020951 -0.018450 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000956 0.000460 -0.000005 -0.000011 6 C 0.000459 0.093502 -0.020954 -0.010546 7 H -0.000005 -0.020979 0.000957 -0.000560 8 H -0.000011 -0.010547 -0.000561 -0.000290 9 C -0.049735 0.438314 -0.049787 -0.044490 10 H 0.002275 -0.042390 0.002277 -0.002380 11 C 0.397080 -0.112819 0.000554 0.003385 12 H -0.024074 0.003387 -0.000042 -0.000062 13 H 0.474363 0.000554 0.001856 -0.000042 14 C 0.000554 5.372926 0.397075 0.387655 15 H 0.001856 0.397075 0.474428 -0.024066 16 H -0.000042 0.387655 -0.024066 0.471759 Mulliken charges: 1 1 C -0.225140 2 H 0.207337 3 C -0.433286 4 H 0.218382 5 H 0.223817 6 C -0.433305 7 H 0.223817 8 H 0.218419 9 C -0.225081 10 H 0.207324 11 C -0.433310 12 H 0.218373 13 H 0.223814 14 C -0.433351 15 H 0.223796 16 H 0.218397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017803 3 C 0.008913 6 C 0.008930 9 C -0.017757 11 C 0.008876 14 C 0.008841 APT charges: 1 1 C -0.212300 2 H 0.027425 3 C 0.084220 4 H 0.017977 5 H -0.009710 6 C 0.084180 7 H -0.009726 8 H 0.017994 9 C -0.212289 10 H 0.027402 11 C 0.084141 12 H 0.017961 13 H -0.009690 14 C 0.084216 15 H -0.009755 16 H 0.017954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184874 3 C 0.092487 6 C 0.092447 9 C -0.184887 11 C 0.092412 14 C 0.092415 Electronic spatial extent (au): = 569.9918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0002 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6424 ZZ= -36.8763 XY= 0.0021 XZ= 2.0240 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4081 YY= 3.3210 ZZ= 2.0871 XY= 0.0021 XZ= 2.0240 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= -0.0030 ZZZ= 0.0010 XYY= 0.0005 XXY= -0.0034 XXZ= 0.0014 XZZ= -0.0019 YZZ= 0.0033 YYZ= -0.0017 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7985 YYYY= -308.2317 ZZZZ= -86.4913 XXXY= 0.0151 XXXZ= 13.2381 YYYX= 0.0060 YYYZ= -0.0018 ZZZX= 2.6492 ZZZY= 0.0004 XXYY= -111.5027 XXZZ= -73.4828 YYZZ= -68.8240 XXYZ= -0.0019 YYXZ= 4.0258 ZZXY= 0.0009 N-N= 2.317424654591D+02 E-N=-1.001825524773D+03 KE= 2.312263058599D+02 Exact polarizability: 64.167 0.002 70.951 5.793 -0.001 49.766 Approx polarizability: 63.865 0.001 69.206 7.391 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8673 -4.5459 -0.0002 0.0004 0.0007 4.5918 Low frequencies --- 5.6197 209.4631 395.5865 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0331407 2.5562244 0.4524796 Diagonal vibrational hyperpolarizability: 0.0051550 -0.0276307 -0.0057428 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 -- -817.8673 209.4631 395.5865 Red. masses -- 9.8841 2.2192 6.7639 Frc consts -- 3.8954 0.0574 0.6236 IR Inten -- 5.8321 1.5730 0.0000 Raman Activ -- 0.0002 0.0000 16.9630 Depolar (P) -- 0.3266 0.4599 0.3820 Depolar (U) -- 0.4924 0.6300 0.5528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.0646 421.9365 496.9939 Red. masses -- 4.3757 1.9981 1.8039 Frc consts -- 0.4528 0.2096 0.2625 IR Inten -- 0.0003 6.3600 0.0000 Raman Activ -- 17.2388 0.0006 3.8842 Depolar (P) -- 0.7500 0.7430 0.5429 Depolar (U) -- 0.8571 0.8525 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 527.9033 574.5345 876.0973 Red. masses -- 1.5777 2.6368 1.6022 Frc consts -- 0.2590 0.5128 0.7246 IR Inten -- 1.2898 0.0000 171.0797 Raman Activ -- 0.0000 36.1656 0.0106 Depolar (P) -- 0.7265 0.7495 0.7236 Depolar (U) -- 0.8416 0.8568 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.5680 905.0365 909.4825 Red. masses -- 1.3913 1.1815 1.1445 Frc consts -- 0.6299 0.5702 0.5578 IR Inten -- 0.1864 30.1884 0.0033 Raman Activ -- 9.7551 0.0001 0.7392 Depolar (P) -- 0.7225 0.7483 0.7500 Depolar (U) -- 0.8389 0.8560 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.32 0.02 -0.16 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.19 -0.07 8 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 -0.20 0.11 0.25 9 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.29 0.02 0.15 0.42 0.02 -0.16 0.21 -0.11 -0.26 13 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.30 -0.02 0.15 -0.42 0.02 0.16 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1018.9989 1087.2504 1097.1504 Red. masses -- 1.2972 1.9463 1.2732 Frc consts -- 0.7936 1.3556 0.9030 IR Inten -- 3.5124 0.0002 38.5565 Raman Activ -- 0.0001 36.2683 0.0003 Depolar (P) -- 0.1936 0.1280 0.1488 Depolar (U) -- 0.3244 0.2269 0.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 8 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.22 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3745 1135.3907 1137.0596 Red. masses -- 1.0525 1.7024 1.0261 Frc consts -- 0.7605 1.2930 0.7816 IR Inten -- 0.0001 4.3007 2.7687 Raman Activ -- 3.5521 0.0000 0.0000 Depolar (P) -- 0.7500 0.6786 0.7413 Depolar (U) -- 0.8571 0.8086 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8484 1221.7458 1247.1150 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0051 1.0298 1.1299 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9517 12.5315 7.7240 Depolar (P) -- 0.6639 0.0857 0.7500 Depolar (U) -- 0.7980 0.1578 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1266.8874 1367.9417 1391.6058 Red. masses -- 1.3425 1.4597 1.8727 Frc consts -- 1.2695 1.6093 2.1367 IR Inten -- 6.1685 2.9464 0.0000 Raman Activ -- 0.0000 0.0001 23.8574 Depolar (P) -- 0.7209 0.5875 0.2105 Depolar (U) -- 0.8378 0.7401 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9936 1414.4418 1575.2860 Red. masses -- 1.3652 1.9623 1.4003 Frc consts -- 1.6037 2.3130 2.0474 IR Inten -- 0.0000 1.1750 4.9257 Raman Activ -- 26.1196 0.0001 0.0000 Depolar (P) -- 0.7500 0.2528 0.4899 Depolar (U) -- 0.8571 0.4035 0.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9781 1677.7296 1679.4470 Red. masses -- 1.2438 1.4326 1.2232 Frc consts -- 1.8900 2.3759 2.0328 IR Inten -- 0.0000 0.1960 11.5079 Raman Activ -- 18.3344 0.0018 0.0092 Depolar (P) -- 0.7500 0.7498 0.7465 Depolar (U) -- 0.8571 0.8570 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.33 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.08 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6943 1732.0933 3299.2020 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0282 4.4521 6.8006 IR Inten -- 0.0058 0.0000 18.3870 Raman Activ -- 18.7367 3.3591 1.5196 Depolar (P) -- 0.7470 0.7500 0.7493 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 -0.01 -0.03 0.01 4 1 -0.06 0.15 -0.34 0.03 -0.02 0.22 0.13 0.37 0.19 5 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.02 0.01 7 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.20 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.09 -0.26 0.13 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 -0.01 0.03 0.01 12 1 0.05 0.15 0.32 0.03 0.02 0.22 0.13 -0.37 0.19 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 14 6 -0.01 0.05 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 -0.03 0.01 -0.19 16 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.09 0.26 0.13 34 35 36 A A A Frequencies -- 3299.7359 3304.0003 3306.0820 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8398 6.8075 IR Inten -- 0.5961 0.0644 42.0965 Raman Activ -- 47.1916 148.4480 0.1998 Depolar (P) -- 0.7498 0.2703 0.3203 Depolar (U) -- 0.8570 0.4256 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.05 0.14 0.00 0.36 -0.01 0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.10 -0.30 -0.16 5 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -0.01 0.33 6 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 0.06 0.02 0.36 0.04 0.01 0.21 -0.06 -0.02 -0.34 8 1 -0.13 0.38 -0.20 -0.10 0.28 -0.14 0.11 -0.32 0.17 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.09 -0.26 0.14 0.11 -0.30 0.16 0.10 -0.30 0.16 13 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 14 6 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.06 -0.02 0.36 -0.04 0.01 -0.22 0.06 -0.02 0.34 16 1 -0.12 -0.37 -0.19 0.10 0.28 0.15 -0.11 -0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8776 3319.4702 3372.5627 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4696 IR Inten -- 26.6349 0.0036 6.2219 Raman Activ -- 0.0406 320.5358 0.0359 Depolar (P) -- 0.1358 0.1409 0.7071 Depolar (U) -- 0.2391 0.2470 0.8284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 5 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.37 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.36 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.35 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.28 -0.14 40 41 42 A A A Frequencies -- 3378.1892 3378.5549 3383.0730 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4892 7.4998 IR Inten -- 0.0069 0.0148 43.2971 Raman Activ -- 124.4113 93.5045 0.0445 Depolar (P) -- 0.6450 0.7485 0.7069 Depolar (U) -- 0.7842 0.8562 0.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 1 0.08 0.25 0.12 0.10 0.31 0.15 -0.09 -0.26 -0.13 5 1 0.05 -0.03 0.31 0.06 -0.03 0.41 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 8 1 0.11 -0.32 0.15 -0.08 0.24 -0.12 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.30 -0.15 0.09 -0.26 0.12 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.37 0.05 0.02 0.35 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.05 0.03 -0.31 -0.06 0.03 -0.40 -0.06 0.03 -0.37 16 1 -0.09 -0.26 -0.12 -0.10 -0.30 -0.15 -0.09 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.13428 447.59334 730.37363 X 0.99990 0.00014 0.01381 Y -0.00014 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19351 0.11859 Rotational constants (GHZ): 4.59065 4.03210 2.47098 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.8 (Joules/Mol) 95.76908 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 569.16 602.94 607.07 715.06 (Kelvin) 759.53 826.63 1260.51 1261.18 1302.14 1308.54 1466.11 1564.31 1578.55 1593.26 1633.57 1635.97 1675.95 1757.82 1794.32 1822.77 1968.16 2002.21 2031.54 2035.06 2266.48 2310.64 2413.88 2416.35 2418.14 2492.09 4746.81 4747.58 4753.71 4756.71 4772.24 4775.97 4852.36 4860.45 4860.98 4867.48 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.853 73.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.891 7.784 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.818862D-57 -57.086790 -131.447191 Total V=0 0.129524D+14 13.112351 30.192303 Vib (Bot) 0.218314D-69 -69.660918 -160.400192 Vib (Bot) 1 0.948420D+00 -0.022999 -0.052958 Vib (Bot) 2 0.452013D+00 -0.344849 -0.794044 Vib (Bot) 3 0.419303D+00 -0.377473 -0.869163 Vib (Bot) 4 0.415535D+00 -0.381393 -0.878189 Vib (Bot) 5 0.331576D+00 -0.479417 -1.103899 Vib (Bot) 6 0.303543D+00 -0.517780 -1.192234 Vib (Bot) 7 0.266677D+00 -0.574014 -1.321715 Vib (V=0) 0.345320D+01 0.538222 1.239302 Vib (V=0) 1 0.157215D+01 0.196493 0.452443 Vib (V=0) 2 0.117403D+01 0.069679 0.160442 Vib (V=0) 3 0.115254D+01 0.061658 0.141972 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109995D+01 0.041374 0.095267 Vib (V=0) 6 0.108493D+01 0.035400 0.081511 Vib (V=0) 7 0.106667D+01 0.028031 0.064543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128331D+06 5.108331 11.762367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040391 0.000004321 -0.000058097 2 1 0.000000317 0.000000504 -0.000001422 3 6 -0.000003449 -0.000004025 0.000024226 4 1 0.000007834 -0.000012817 0.000000145 5 1 0.000021278 -0.000005434 -0.000002733 6 6 0.000111730 -0.000003258 0.000013164 7 1 -0.000001307 -0.000003447 0.000005617 8 1 -0.000015473 0.000015258 -0.000012530 9 6 -0.000032189 0.000043647 0.000085384 10 1 -0.000004635 0.000001876 0.000011995 11 6 0.000016609 0.000012768 0.000007072 12 1 -0.000012255 0.000002272 -0.000027007 13 1 -0.000029010 0.000001381 0.000002704 14 6 -0.000035829 0.000010447 -0.000040624 15 1 -0.000049771 -0.000041768 -0.000009380 16 1 -0.000014242 -0.000021726 0.000001487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111730 RMS 0.000028995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108624 RMS 0.000019096 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01454 0.01663 Eigenvalues --- 0.02071 0.02899 0.03078 0.04507 0.04659 Eigenvalues --- 0.04986 0.05228 0.06163 0.06297 0.06410 Eigenvalues --- 0.06666 0.06713 0.06840 0.07151 0.08314 Eigenvalues --- 0.08362 0.08701 0.10397 0.12712 0.13934 Eigenvalues --- 0.16251 0.17248 0.18081 0.36659 0.38833 Eigenvalues --- 0.38928 0.39061 0.39134 0.39257 0.39261 Eigenvalues --- 0.39642 0.39719 0.39823 0.39826 0.47172 Eigenvalues --- 0.51482 0.54412 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R12 R2 1 0.55180 -0.55176 -0.14747 -0.14743 0.14742 R11 D11 D42 D4 D35 1 0.14740 0.11265 0.11260 0.11254 0.11252 Angle between quadratic step and forces= 60.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044228 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R3 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 3.81950 -0.00006 0.00000 -0.00144 -0.00144 3.81806 R7 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 3.81894 -0.00011 0.00000 -0.00088 -0.00088 3.81806 R10 2.03306 0.00001 0.00000 0.00001 0.00001 2.03306 R11 2.62519 0.00001 0.00000 0.00014 0.00014 2.62534 R12 2.62526 0.00007 0.00000 0.00008 0.00008 2.62534 R13 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R16 2.03328 0.00001 0.00000 0.00005 0.00005 2.03333 A1 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A2 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A3 2.10332 0.00000 0.00000 -0.00017 -0.00017 2.10314 A4 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A5 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A6 1.77771 0.00000 0.00000 -0.00009 -0.00009 1.77762 A7 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A8 1.75523 -0.00001 0.00000 0.00005 0.00005 1.75528 A9 1.68290 -0.00001 0.00000 0.00026 0.00026 1.68316 A10 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A11 2.07733 -0.00001 0.00000 -0.00026 -0.00026 2.07707 A12 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A13 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A14 1.68299 0.00001 0.00000 0.00017 0.00017 1.68316 A15 1.75516 0.00000 0.00000 0.00013 0.00013 1.75528 A16 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A17 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A18 2.10335 -0.00001 0.00000 -0.00021 -0.00021 2.10314 A19 1.77768 -0.00001 0.00000 -0.00006 -0.00006 1.77762 A20 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A21 1.68305 -0.00001 0.00000 0.00011 0.00011 1.68316 A22 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A23 2.07487 0.00001 0.00000 -0.00012 -0.00012 2.07474 A24 1.98669 -0.00001 0.00000 -0.00017 -0.00017 1.98651 A25 1.77760 -0.00001 0.00000 0.00003 0.00003 1.77762 A26 1.68353 -0.00002 0.00000 -0.00037 -0.00037 1.68316 A27 1.75544 -0.00001 0.00000 -0.00015 -0.00015 1.75528 A28 2.07434 0.00003 0.00000 0.00041 0.00041 2.07474 A29 2.07703 0.00001 0.00000 0.00005 0.00005 2.07707 A30 1.98670 -0.00001 0.00000 -0.00018 -0.00018 1.98651 D1 0.31517 -0.00001 0.00000 0.00039 0.00039 0.31556 D2 2.87086 0.00001 0.00000 0.00018 0.00018 2.87103 D3 -1.59265 0.00000 0.00000 0.00040 0.00040 -1.59224 D4 3.10233 0.00000 0.00000 0.00036 0.00036 3.10268 D5 -0.62517 0.00002 0.00000 0.00014 0.00014 -0.62503 D6 1.19450 0.00001 0.00000 0.00037 0.00037 1.19487 D7 -2.87132 0.00001 0.00000 0.00029 0.00029 -2.87103 D8 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D9 1.59221 -0.00001 0.00000 0.00004 0.00004 1.59224 D10 0.62471 -0.00001 0.00000 0.00033 0.00033 0.62503 D11 -3.10269 -0.00002 0.00000 0.00001 0.00001 -3.10268 D12 -1.19495 -0.00002 0.00000 0.00008 0.00008 -1.19487 D13 -0.95882 -0.00001 0.00000 -0.00068 -0.00068 -0.95950 D14 -3.10362 -0.00002 0.00000 -0.00091 -0.00091 -3.10453 D15 1.15918 -0.00001 0.00000 -0.00079 -0.00079 1.15839 D16 -3.10393 0.00000 0.00000 -0.00061 -0.00061 -3.10453 D17 1.03446 -0.00001 0.00000 -0.00084 -0.00084 1.03362 D18 -0.98592 0.00000 0.00000 -0.00072 -0.00072 -0.98664 D19 1.15908 0.00000 0.00000 -0.00069 -0.00069 1.15839 D20 -0.98572 -0.00001 0.00000 -0.00093 -0.00093 -0.98664 D21 -3.00610 0.00000 0.00000 -0.00080 -0.00080 -3.00690 D22 0.95973 0.00001 0.00000 -0.00023 -0.00023 0.95950 D23 -1.15785 -0.00001 0.00000 -0.00055 -0.00055 -1.15839 D24 3.10476 0.00001 0.00000 -0.00022 -0.00022 3.10453 D25 -1.15804 0.00000 0.00000 -0.00035 -0.00035 -1.15839 D26 3.00756 -0.00002 0.00000 -0.00067 -0.00067 3.00690 D27 0.98699 0.00000 0.00000 -0.00035 -0.00035 0.98664 D28 3.10498 0.00000 0.00000 -0.00045 -0.00045 3.10453 D29 0.98740 -0.00003 0.00000 -0.00076 -0.00076 0.98664 D30 -1.03318 0.00000 0.00000 -0.00044 -0.00044 -1.03362 D31 -1.59267 -0.00001 0.00000 0.00043 0.00043 -1.59224 D32 0.31495 -0.00001 0.00000 0.00062 0.00062 0.31556 D33 2.87066 0.00002 0.00000 0.00037 0.00037 2.87103 D34 1.19454 0.00000 0.00000 0.00034 0.00034 1.19487 D35 3.10215 0.00000 0.00000 0.00053 0.00053 3.10268 D36 -0.62532 0.00002 0.00000 0.00028 0.00028 -0.62503 D37 1.59219 0.00000 0.00000 0.00005 0.00005 1.59225 D38 -2.87080 -0.00003 0.00000 -0.00023 -0.00023 -2.87103 D39 -0.31576 0.00001 0.00000 0.00020 0.00020 -0.31556 D40 -1.19501 -0.00001 0.00000 0.00014 0.00014 -1.19487 D41 0.62518 -0.00004 0.00000 -0.00015 -0.00015 0.62503 D42 -3.10297 0.00001 0.00000 0.00028 0.00028 -3.10268 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.596429D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0212 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0209 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1881 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1856 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5112 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0107 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8779 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8552 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8186 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5673 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4233 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8709 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0224 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8479 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4283 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5632 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1859 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1868 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5131 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8535 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5634 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4316 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8812 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8287 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8487 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4594 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5791 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8509 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0049 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8293 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0582 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4881 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.252 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7502 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8199 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.44 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5145 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0786 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2267 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.793 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7711 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4658 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9365 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8244 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4162 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8419 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2702 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4892 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4106 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4774 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2368 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9883 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.3399 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8895 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.351 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.3208 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5501 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.9022 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5741 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.1966 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2534 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0451 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4767 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4419 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7404 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.828 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2261 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4847 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0918 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4691 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8202 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|KL1111|18-Mar-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.412741,-0.000315,-0.27767|H,-1.804553,-0.0 00598,-1.279641|C,-0.977717,1.206062,0.256484|H,-1.301442,2.125485,-0. 1992|H,-0.823662,1.278293,1.317162|C,-0.977069,-1.206358,0.25689|H,-0. 822594,-1.277922,1.31755|H,-1.300469,-2.126198,-0.198142|C,1.412661,0. 000143,0.27765|H,1.804471,0.000015,1.279614|C,0.977296,1.206377,-0.256 497|H,1.300732,2.125753,0.199494|H,0.823374,1.278673,-1.317184|C,0.977 424,-1.206002,-0.256895|H,0.823549,-1.277398,-1.317641|H,1.30148,-2.12 5548,0.198216||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD =8.645e-010|RMSF=2.900e-005|ZeroPoint=0.1526177|Thermal=0.1579784|Dipo 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 18 13:50:32 2015.