Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81208/Gau-29080.inp" -scrdir="/home/scan-user-1/run/81208/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29081. 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: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5475852.cx1b/rwf ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3/3(-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 -0.97275 1.2094 0.25674 H -1.29339 2.13019 -0.19834 H -0.81828 1.28078 1.31744 C -0.98139 -1.20306 0.25673 H -1.30811 -2.12123 -0.19933 H -0.82762 -1.27613 1.31738 C -1.41247 0.00467 -0.27754 H -1.80434 0.00594 -1.27949 C 0.98102 1.20311 -0.25674 H 1.30783 2.12151 0.19876 H 0.82727 1.27572 -1.31744 C 0.973 -1.20942 -0.25662 H 1.29367 -2.1301 0.19869 H 0.81813 -1.28113 -1.31724 C 1.41262 -0.00466 0.27746 H 1.80463 -0.00581 1.27936 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C12 and C4 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.0207 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.803 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0189 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5659 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 118.8708 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4372 calculate D2E/DX2 analytically ! ! A6 A(7,1,9) 101.8675 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.823 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 118.9881 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 100.5632 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 118.8993 calculate D2E/DX2 analytically ! ! A11 A(6,4,12) 96.4406 calculate D2E/DX2 analytically ! ! A12 A(7,4,12) 101.8387 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 120.5148 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 118.1907 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 118.1781 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5733 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4511 calculate D2E/DX2 analytically ! ! A18 A(1,9,15) 101.8542 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8138 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 119.0031 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 118.8726 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 100.5697 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 96.4072 calculate D2E/DX2 analytically ! ! A24 A(4,12,15) 101.8688 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 113.8046 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 119.0156 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 118.8863 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 120.5136 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 118.1763 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 118.1891 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 177.7837 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 18.0972 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -35.8179 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 164.4955 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 68.4637 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,8) -91.2229 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2206 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5306 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,15) -177.8805 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5142 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2653 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,15) 66.3848 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,10) -177.8613 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,11) 66.3875 calculate D2E/DX2 analytically ! ! D15 D(7,1,9,15) -54.9624 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -177.7236 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) -18.0345 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) 35.8391 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) -164.4718 calculate D2E/DX2 analytically ! ! D20 D(12,4,7,1) -68.4387 calculate D2E/DX2 analytically ! ! D21 D(12,4,7,8) 91.2504 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,13) -59.262 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,14) 56.4673 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,15) 177.8216 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,13) 56.4938 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,14) 172.2231 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,15) -66.4226 calculate D2E/DX2 analytically ! ! D28 D(7,4,12,13) 177.8646 calculate D2E/DX2 analytically ! ! D29 D(7,4,12,14) -66.4061 calculate D2E/DX2 analytically ! ! D30 D(7,4,12,15) 54.9482 calculate D2E/DX2 analytically ! ! D31 D(1,9,15,12) 68.4329 calculate D2E/DX2 analytically ! ! D32 D(1,9,15,16) -91.2415 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) 177.7465 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 18.0721 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) -35.8577 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 164.468 calculate D2E/DX2 analytically ! ! D37 D(4,12,15,9) -68.431 calculate D2E/DX2 analytically ! ! D38 D(4,12,15,16) 91.2408 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.7551 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -18.0833 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 35.821 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -164.5072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.972748 1.209404 0.256745 2 1 0 -1.293388 2.130194 -0.198342 3 1 0 -0.818279 1.280782 1.317436 4 6 0 -0.981389 -1.203063 0.256726 5 1 0 -1.308106 -2.121231 -0.199330 6 1 0 -0.827620 -1.276130 1.317378 7 6 0 -1.412466 0.004671 -0.277536 8 1 0 -1.804341 0.005939 -1.279488 9 6 0 0.981015 1.203105 -0.256740 10 1 0 1.307831 2.121511 0.198757 11 1 0 0.827273 1.275718 -1.317444 12 6 0 0.973002 -1.209417 -0.256619 13 1 0 1.293672 -2.130101 0.198692 14 1 0 0.818132 -1.281130 -1.317236 15 6 0 1.412618 -0.004656 0.277460 16 1 0 1.804626 -0.005815 1.279363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074254 1.801337 0.000000 4 C 2.412483 3.378615 2.705771 0.000000 5 H 3.378402 4.251451 3.756888 1.075995 0.000000 6 H 2.706268 3.757312 2.556929 1.074229 1.801519 7 C 1.389313 2.130329 2.127311 1.389203 2.129898 8 H 2.121294 2.437706 3.056396 2.121058 2.436769 9 C 2.020123 2.456790 2.391970 3.147113 4.036655 10 H 2.456897 2.631370 2.545312 4.036915 5.000246 11 H 2.392184 2.545530 3.106519 3.448714 4.165248 12 C 3.146455 4.036450 3.447815 2.020695 2.457263 13 H 4.036375 5.000063 4.164859 2.457370 2.632062 14 H 3.447815 4.165042 4.022777 2.392013 2.544872 15 C 2.676629 3.479432 2.776834 2.677290 3.479879 16 H 3.199423 4.042751 2.921714 3.200167 4.043590 6 7 8 9 10 6 H 0.000000 7 C 2.127498 0.000000 8 H 3.056370 1.075860 0.000000 9 C 3.449002 2.676832 3.199598 0.000000 10 H 4.165985 3.479639 4.043077 1.075991 0.000000 11 H 4.024039 2.777302 2.922187 1.074245 1.801435 12 C 2.392521 2.676734 3.199529 2.412536 3.378544 13 H 2.545703 3.479544 4.042940 3.378673 4.251636 14 H 3.106399 2.776658 2.921530 2.706032 3.757127 15 C 2.777903 2.879099 3.573937 1.389366 2.130202 16 H 2.922989 3.574035 4.424082 2.121187 2.437218 11 12 13 14 15 11 H 0.000000 12 C 2.706009 0.000000 13 H 3.757100 1.076009 0.000000 14 H 2.556865 1.074260 1.801368 0.000000 15 C 2.127371 1.389227 2.130227 2.127406 0.000000 16 H 3.056297 2.121202 2.437522 3.056456 1.075863 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 -0.972748 1.209404 0.256745 2 1 0 -1.293388 2.130194 -0.198342 3 1 0 -0.818279 1.280782 1.317436 4 6 0 -0.981389 -1.203063 0.256726 5 1 0 -1.308106 -2.121231 -0.199330 6 1 0 -0.827620 -1.276130 1.317378 7 6 0 -1.412466 0.004671 -0.277536 8 1 0 -1.804341 0.005939 -1.279488 9 6 0 0.981015 1.203105 -0.256740 10 1 0 1.307831 2.121511 0.198757 11 1 0 0.827273 1.275718 -1.317444 12 6 0 0.973002 -1.209417 -0.256619 13 1 0 1.293672 -2.130101 0.198692 14 1 0 0.818132 -1.281130 -1.317236 15 6 0 1.412618 -0.004656 0.277460 16 1 0 1.804626 -0.005815 1.279363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903273 4.0337237 2.4714289 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7550695178 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554474004 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.88D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-07 8.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-10 1.66D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 250 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18066 -10.18064 -10.18064 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80945 -0.75411 -0.69868 -0.63359 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47458 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40539 -0.37428 -0.36276 -0.35922 -0.35147 Alpha occ. eigenvalues -- -0.33791 -0.25145 -0.19863 Alpha virt. eigenvalues -- 0.00314 0.05040 0.11104 0.11485 0.13347 Alpha virt. eigenvalues -- 0.14417 0.15290 0.15852 0.19327 0.19531 Alpha virt. eigenvalues -- 0.20365 0.20553 0.22949 0.31506 0.32010 Alpha virt. eigenvalues -- 0.36215 0.36526 0.50415 0.50723 0.51346 Alpha virt. eigenvalues -- 0.52537 0.57457 0.57522 0.60769 0.63211 Alpha virt. eigenvalues -- 0.63414 0.65706 0.67290 0.73333 0.75333 Alpha virt. eigenvalues -- 0.80031 0.81748 0.82567 0.85336 0.87111 Alpha virt. eigenvalues -- 0.87616 0.88490 0.91304 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96018 0.97169 0.99105 1.07664 1.17190 Alpha virt. eigenvalues -- 1.18938 1.22730 1.23574 1.38006 1.39787 Alpha virt. eigenvalues -- 1.41903 1.54303 1.56239 1.56321 1.73330 Alpha virt. eigenvalues -- 1.74428 1.74776 1.79720 1.81775 1.90168 Alpha virt. eigenvalues -- 1.99370 2.02587 2.04824 2.07416 2.08763 Alpha virt. eigenvalues -- 2.10243 2.24495 2.27054 2.27314 2.27758 Alpha virt. eigenvalues -- 2.30183 2.30993 2.33060 2.50898 2.54257 Alpha virt. eigenvalues -- 2.60293 2.60523 2.77890 2.81346 2.86805 Alpha virt. eigenvalues -- 2.89758 4.17394 4.27039 4.28234 4.41844 Alpha virt. eigenvalues -- 4.42268 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088248 0.362198 0.377030 -0.046254 0.005826 -0.009268 2 H 0.362198 0.574632 -0.042452 0.005823 -0.000231 -0.000097 3 H 0.377030 -0.042452 0.571835 -0.009264 -0.000096 0.005314 4 C -0.046254 0.005823 -0.009264 5.088254 0.362196 0.377049 5 H 0.005826 -0.000231 -0.000096 0.362196 0.574656 -0.042447 6 H -0.009268 -0.000097 0.005314 0.377049 -0.042447 0.571724 7 C 0.566592 -0.028255 -0.033456 0.566776 -0.028283 -0.033433 8 H -0.054918 -0.007554 0.005998 -0.054911 -0.007571 0.005998 9 C 0.137531 -0.008726 -0.020647 -0.023379 0.000594 -0.000202 10 H -0.008716 -0.000772 -0.002029 0.000595 -0.000002 -0.000044 11 H -0.020641 -0.002029 0.002261 -0.000203 -0.000044 0.000080 12 C -0.023399 0.000596 -0.000204 0.137221 -0.008687 -0.020606 13 H 0.000595 -0.000002 -0.000045 -0.008688 -0.000770 -0.002028 14 H -0.000205 -0.000045 0.000080 -0.020636 -0.002030 0.002258 15 C -0.038338 0.001939 -0.006980 -0.038290 0.001938 -0.006976 16 H -0.001121 -0.000045 0.001552 -0.001119 -0.000045 0.001546 7 8 9 10 11 12 1 C 0.566592 -0.054918 0.137531 -0.008716 -0.020641 -0.023399 2 H -0.028255 -0.007554 -0.008726 -0.000772 -0.002029 0.000596 3 H -0.033456 0.005998 -0.020647 -0.002029 0.002261 -0.000204 4 C 0.566776 -0.054911 -0.023379 0.000595 -0.000203 0.137221 5 H -0.028283 -0.007571 0.000594 -0.000002 -0.000044 -0.008687 6 H -0.033433 0.005998 -0.000202 -0.000044 0.000080 -0.020606 7 C 4.786308 0.379946 -0.038315 0.001941 -0.006984 -0.038331 8 H 0.379946 0.617836 -0.001121 -0.000045 0.001550 -0.001120 9 C -0.038315 -0.001121 5.088292 0.362196 0.377035 -0.046247 10 H 0.001941 -0.000045 0.362196 0.574637 -0.042442 0.005824 11 H -0.006984 0.001550 0.377035 -0.042442 0.571796 -0.009267 12 C -0.038331 -0.001120 -0.046247 0.005824 -0.009267 5.088268 13 H 0.001938 -0.000045 0.005823 -0.000231 -0.000097 0.362197 14 H -0.006986 0.001551 -0.009264 -0.000096 0.005316 0.377039 15 C -0.052449 -0.000374 0.566523 -0.028266 -0.033447 0.566814 16 H -0.000375 0.000027 -0.054925 -0.007562 0.005999 -0.054910 13 14 15 16 1 C 0.000595 -0.000205 -0.038338 -0.001121 2 H -0.000002 -0.000045 0.001939 -0.000045 3 H -0.000045 0.000080 -0.006980 0.001552 4 C -0.008688 -0.020636 -0.038290 -0.001119 5 H -0.000770 -0.002030 0.001938 -0.000045 6 H -0.002028 0.002258 -0.006976 0.001546 7 C 0.001938 -0.006986 -0.052449 -0.000375 8 H -0.000045 0.001551 -0.000374 0.000027 9 C 0.005823 -0.009264 0.566523 -0.054925 10 H -0.000231 -0.000096 -0.028266 -0.007562 11 H -0.000097 0.005316 -0.033447 0.005999 12 C 0.362197 0.377039 0.566814 -0.054910 13 H 0.574637 -0.042466 -0.028261 -0.007560 14 H -0.042466 0.571831 -0.033449 0.005998 15 C -0.028261 -0.033449 4.786329 0.379944 16 H -0.007560 0.005998 0.379944 0.617852 Mulliken charges: 1 1 C -0.335161 2 H 0.145019 3 H 0.151103 4 C -0.335171 5 H 0.144995 6 H 0.151132 7 C -0.036634 8 H 0.114753 9 C -0.335168 10 H 0.145013 11 H 0.151118 12 C -0.335188 13 H 0.145002 14 H 0.151102 15 C -0.036658 16 H 0.114743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039039 4 C -0.039044 7 C 0.078119 9 C -0.039037 12 C -0.039084 15 C 0.078085 APT charges: 1 1 C -0.870225 2 H 0.496911 3 H 0.367194 4 C -0.870096 5 H 0.496769 6 H 0.367416 7 C -0.409554 8 H 0.421642 9 C -0.870147 10 H 0.496870 11 H 0.367281 12 C -0.870289 13 H 0.496912 14 H 0.367210 15 C -0.409536 16 H 0.421643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006120 4 C -0.005912 7 C 0.012088 9 C -0.005995 12 C -0.006167 15 C 0.012106 Electronic spatial extent (au): = 567.6195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2006 YY= -35.4630 ZZ= -36.1383 XY= 0.0238 XZ= 1.7063 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2666 YY= 2.4710 ZZ= 1.7956 XY= 0.0238 XZ= 1.7063 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0020 ZZZ= 0.0006 XYY= 0.0001 XXY= 0.0017 XXZ= 0.0010 XZZ= -0.0018 YZZ= -0.0019 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7275 YYYY= -312.4695 ZZZZ= -90.7418 XXXY= 0.1516 XXXZ= 10.3661 YYYX= 0.0379 YYYZ= -0.0318 ZZZX= 1.5154 ZZZY= -0.0077 XXYY= -110.9431 XXZZ= -72.9751 YYZZ= -69.1444 XXYZ= -0.0100 YYXZ= 3.5254 ZZXY= 0.0095 N-N= 2.317550695178D+02 E-N=-1.005905211011D+03 KE= 2.325125254934D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.991 0.006 120.974 11.609 -0.040 77.534 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 0.005889112 0.002151177 -0.004146929 2 1 -0.003727583 0.008015082 -0.002763835 3 1 0.000699935 0.001028996 0.009242773 4 6 0.005803627 -0.002176088 -0.004197067 5 1 -0.003762829 -0.008017416 -0.002731151 6 1 0.000709426 -0.001031655 0.009246199 7 6 -0.009037828 0.000046990 0.004116381 8 1 -0.002577206 0.000021891 -0.009828479 9 6 -0.005881519 0.002129780 0.004173179 10 1 0.003776613 0.008005583 0.002747972 11 1 -0.000704436 0.001046651 -0.009244764 12 6 -0.005781714 -0.002143880 0.004130103 13 1 0.003713604 -0.008011143 0.002761329 14 1 -0.000698117 -0.001019518 -0.009231228 15 6 0.008995581 -0.000024804 -0.004100686 16 1 0.002583335 -0.000021646 0.009826201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828479 RMS 0.005240085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012665072 RMS 0.004215954 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 --- -0.03856 0.00489 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02508 0.02618 0.03857 0.03978 Eigenvalues --- 0.04159 0.04305 0.05333 0.05411 0.05420 Eigenvalues --- 0.05607 0.05684 0.05845 0.06155 0.06831 Eigenvalues --- 0.06984 0.07276 0.08291 0.10895 0.11937 Eigenvalues --- 0.13778 0.14645 0.15274 0.37525 0.37936 Eigenvalues --- 0.38058 0.38166 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38670 0.38732 0.38940 0.45587 Eigenvalues --- 0.49275 0.51981 Eigenvectors required to have negative eigenvalues: R4 R8 D1 D39 D33 1 0.56468 -0.56461 -0.11345 -0.11326 -0.11303 D16 D2 D34 D17 D40 1 -0.11292 -0.11033 -0.11026 -0.11025 -0.11024 RFO step: Lambda0=5.024720138D-08 Lambda=-4.48471506D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01616043 RMS(Int)= 0.00045739 Iteration 2 RMS(Cart)= 0.00033372 RMS(Int)= 0.00027537 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R2 2.03005 0.00929 0.00000 0.02475 0.02475 2.05480 R3 2.62542 0.01264 0.00000 0.02829 0.02829 2.65371 R4 3.81748 0.00273 0.00000 -0.04443 -0.04443 3.77304 R5 2.03334 0.00914 0.00000 0.02415 0.02415 2.05748 R6 2.03000 0.00929 0.00000 0.02480 0.02480 2.05480 R7 2.62521 0.01267 0.00000 0.02853 0.02853 2.65374 R8 3.81856 0.00279 0.00000 -0.04559 -0.04559 3.77297 R9 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R10 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R11 2.03003 0.00929 0.00000 0.02478 0.02478 2.05481 R12 2.62552 0.01264 0.00000 0.02823 0.02823 2.65375 R13 2.03336 0.00913 0.00000 0.02412 0.02412 2.05749 R14 2.03006 0.00927 0.00000 0.02474 0.02474 2.05480 R15 2.62526 0.01262 0.00000 0.02846 0.02846 2.65372 R16 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 A1 1.98624 -0.00040 0.00000 -0.01459 -0.01513 1.97111 A2 2.07727 0.00003 0.00000 -0.00706 -0.00775 2.06952 A3 1.75521 0.00087 0.00000 0.02433 0.02431 1.77952 A4 2.07469 -0.00031 0.00000 -0.01053 -0.01105 2.06363 A5 1.68315 -0.00026 0.00000 0.01170 0.01183 1.69497 A6 1.77792 0.00057 0.00000 0.02089 0.02089 1.79881 A7 1.98659 -0.00041 0.00000 -0.01492 -0.01546 1.97112 A8 2.07673 0.00006 0.00000 -0.00663 -0.00735 2.06938 A9 1.75516 0.00086 0.00000 0.02444 0.02441 1.77957 A10 2.07519 -0.00033 0.00000 -0.01103 -0.01156 2.06363 A11 1.68321 -0.00027 0.00000 0.01178 0.01192 1.69513 A12 1.77742 0.00059 0.00000 0.02142 0.02141 1.79883 A13 2.10338 0.00016 0.00000 -0.00456 -0.00520 2.09818 A14 2.06282 -0.00025 0.00000 -0.00638 -0.00675 2.05606 A15 2.06260 -0.00023 0.00000 -0.00614 -0.00652 2.05608 A16 1.75533 0.00085 0.00000 0.02428 0.02426 1.77959 A17 1.68339 -0.00026 0.00000 0.01160 0.01173 1.69511 A18 1.77769 0.00060 0.00000 0.02110 0.02109 1.79878 A19 1.98643 -0.00041 0.00000 -0.01478 -0.01531 1.97112 A20 2.07700 0.00004 0.00000 -0.00685 -0.00754 2.06945 A21 2.07472 -0.00031 0.00000 -0.01061 -0.01113 2.06359 A22 1.75527 0.00087 0.00000 0.02428 0.02427 1.77954 A23 1.68262 -0.00025 0.00000 0.01221 0.01233 1.69496 A24 1.77795 0.00056 0.00000 0.02094 0.02094 1.79888 A25 1.98626 -0.00040 0.00000 -0.01463 -0.01518 1.97109 A26 2.07721 0.00004 0.00000 -0.00704 -0.00774 2.06947 A27 2.07496 -0.00031 0.00000 -0.01077 -0.01130 2.06365 A28 2.10336 0.00017 0.00000 -0.00453 -0.00517 2.09819 A29 2.06256 -0.00023 0.00000 -0.00613 -0.00650 2.05606 A30 2.06279 -0.00025 0.00000 -0.00636 -0.00673 2.05605 D1 3.10291 0.00022 0.00000 0.00084 0.00070 3.10361 D2 0.31585 0.00129 0.00000 0.05574 0.05553 0.37138 D3 -0.62514 -0.00116 0.00000 -0.06289 -0.06265 -0.68779 D4 2.87099 -0.00010 0.00000 -0.00799 -0.00782 2.86317 D5 1.19492 -0.00123 0.00000 -0.03965 -0.03962 1.15530 D6 -1.59214 -0.00016 0.00000 0.01525 0.01522 -1.57692 D7 1.03359 -0.00049 0.00000 -0.00596 -0.00617 1.02742 D8 -0.98664 -0.00017 0.00000 0.00113 0.00105 -0.98559 D9 -3.10460 0.00008 0.00000 0.00318 0.00321 -3.10139 D10 -0.98636 -0.00019 0.00000 0.00092 0.00084 -0.98552 D11 -3.00660 0.00013 0.00000 0.00801 0.00806 -2.99853 D12 1.15863 0.00038 0.00000 0.01006 0.01022 1.16885 D13 -3.10427 0.00007 0.00000 0.00291 0.00293 -3.10133 D14 1.15868 0.00039 0.00000 0.01000 0.01016 1.16884 D15 -0.95927 0.00064 0.00000 0.01205 0.01231 -0.94696 D16 -3.10186 -0.00023 0.00000 -0.00179 -0.00165 -3.10351 D17 -0.31476 -0.00130 0.00000 -0.05674 -0.05653 -0.37129 D18 0.62551 0.00115 0.00000 0.06283 0.06258 0.68809 D19 -2.87057 0.00008 0.00000 0.00789 0.00771 -2.86287 D20 -1.19448 0.00122 0.00000 0.03932 0.03929 -1.15519 D21 1.59262 0.00015 0.00000 -0.01562 -0.01559 1.57703 D22 -1.03432 0.00050 0.00000 0.00639 0.00661 -1.02771 D23 0.98554 0.00020 0.00000 -0.00041 -0.00033 0.98521 D24 3.10357 -0.00006 0.00000 -0.00249 -0.00251 3.10106 D25 0.98600 0.00018 0.00000 -0.00077 -0.00070 0.98531 D26 3.00586 -0.00011 0.00000 -0.00758 -0.00763 2.99823 D27 -1.15929 -0.00038 0.00000 -0.00966 -0.00982 -1.16911 D28 3.10432 -0.00009 0.00000 -0.00312 -0.00316 3.10117 D29 -1.15901 -0.00039 0.00000 -0.00993 -0.01009 -1.16910 D30 0.95903 -0.00065 0.00000 -0.01201 -0.01228 0.94675 D31 1.19438 -0.00120 0.00000 -0.03918 -0.03914 1.15523 D32 -1.59246 -0.00014 0.00000 0.01555 0.01552 -1.57695 D33 3.10226 0.00024 0.00000 0.00146 0.00132 3.10358 D34 0.31542 0.00131 0.00000 0.05619 0.05598 0.37140 D35 -0.62583 -0.00115 0.00000 -0.06240 -0.06216 -0.68799 D36 2.87051 -0.00009 0.00000 -0.00767 -0.00750 2.86301 D37 -1.19435 0.00122 0.00000 0.03921 0.03918 -1.15517 D38 1.59245 0.00017 0.00000 -0.01547 -0.01544 1.57702 D39 -3.10241 -0.00022 0.00000 -0.00126 -0.00111 -3.10353 D40 -0.31561 -0.00128 0.00000 -0.05594 -0.05573 -0.37134 D41 0.62519 0.00116 0.00000 0.06301 0.06276 0.68796 D42 -2.87119 0.00010 0.00000 0.00833 0.00815 -2.86304 Item Value Threshold Converged? Maximum Force 0.012665 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.036688 0.001800 NO RMS Displacement 0.016021 0.001200 NO Predicted change in Energy=-2.369074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962376 1.220676 0.250175 2 1 0 -1.308812 2.149552 -0.199937 3 1 0 -0.822870 1.297247 1.325819 4 6 0 -0.970581 -1.214270 0.249927 5 1 0 -1.323284 -2.140613 -0.200534 6 1 0 -0.831872 -1.292087 1.325585 7 6 0 -1.430024 0.004828 -0.274261 8 1 0 -1.818135 0.006249 -1.292457 9 6 0 0.970546 1.214248 -0.250045 10 1 0 1.323275 2.140670 0.200232 11 1 0 0.831709 1.291902 -1.325702 12 6 0 0.962357 -1.220710 -0.250081 13 1 0 1.308791 -2.149515 0.200182 14 1 0 0.822948 -1.297448 -1.325726 15 6 0 1.430020 -0.004808 0.274227 16 1 0 1.818141 -0.006138 1.292420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088774 0.000000 3 H 1.087352 1.813972 0.000000 4 C 2.434960 3.410583 2.736253 0.000000 5 H 3.410522 4.290190 3.794608 1.088773 0.000000 6 H 2.736333 3.794676 2.589349 1.087353 1.813980 7 C 1.404284 2.149432 2.144583 1.404301 2.149360 8 H 2.141698 2.459016 3.084249 2.141719 2.458900 9 C 1.996609 2.464301 2.388844 3.148912 4.064382 10 H 2.464363 2.662349 2.565979 4.064465 5.049186 11 H 2.388974 2.566075 3.125415 3.465797 4.206204 12 C 3.148844 4.064406 3.465632 1.996572 2.464312 13 H 4.064344 5.049151 4.206092 2.464283 2.662418 14 H 3.465804 4.206378 4.058553 2.388796 2.565793 15 C 2.688113 3.516718 2.806547 2.688173 3.516781 16 H 3.212883 4.080681 2.945312 3.212996 4.080863 6 7 8 9 10 6 H 0.000000 7 C 2.144594 0.000000 8 H 3.084240 1.089658 0.000000 9 C 3.465983 2.688125 3.212884 0.000000 10 H 4.206531 3.516763 4.080727 1.088772 0.000000 11 H 4.058795 2.806692 2.945451 1.087356 1.813979 12 C 2.388949 2.688125 3.212960 2.434972 3.410560 13 H 2.565961 3.516731 4.080803 3.410575 4.290210 14 H 3.125366 2.806668 2.945514 2.736329 3.794672 15 C 2.806884 2.912178 3.606263 1.404306 2.149406 16 H 2.945731 3.606270 4.461417 2.141718 2.458974 11 12 13 14 15 11 H 0.000000 12 C 2.736284 0.000000 13 H 3.794638 1.088775 0.000000 14 H 2.589365 1.087353 1.813961 0.000000 15 C 2.144576 1.404288 2.149407 2.144599 0.000000 16 H 3.084237 2.141696 2.458961 3.084247 1.089659 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 -0.964443 1.217975 0.255343 2 1 0 -1.315934 2.145843 -0.192923 3 1 0 -0.819332 1.294999 1.330213 4 6 0 -0.965769 -1.216985 0.255237 5 1 0 -1.318287 -2.144346 -0.193270 6 1 0 -0.821019 -1.294350 1.330132 7 6 0 -1.431486 0.000781 -0.266504 8 1 0 -1.825107 0.001050 -1.282583 9 6 0 0.965753 1.216980 -0.255335 10 1 0 1.318297 2.144420 0.192988 11 1 0 0.820875 1.294182 -1.330227 12 6 0 0.964444 -1.217992 -0.255229 13 1 0 1.315933 -2.145790 0.193188 14 1 0 0.819430 -1.295183 -1.330100 15 6 0 1.431502 -0.000744 0.266490 16 1 0 1.825131 -0.000921 1.282567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176030 4.0192563 2.4440159 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2076129669 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000009 -0.002831 -0.001410 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905565 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001313360 0.000206032 -0.000730736 2 1 -0.000282207 0.000416289 -0.000031025 3 1 -0.000139678 0.000156055 0.000508335 4 6 0.001302045 -0.000205312 -0.000738067 5 1 -0.000280325 -0.000421232 -0.000026155 6 1 -0.000131450 -0.000155111 0.000507043 7 6 -0.001426560 0.000006613 0.000800341 8 1 0.000123242 -0.000000653 -0.000603207 9 6 -0.001296733 0.000193974 0.000732948 10 1 0.000280437 0.000418614 0.000030340 11 1 0.000131720 0.000157694 -0.000505265 12 6 -0.001314491 -0.000210800 0.000728023 13 1 0.000281451 -0.000416976 0.000029588 14 1 0.000139622 -0.000153583 -0.000508561 15 6 0.001422041 0.000007461 -0.000796246 16 1 -0.000122475 0.000000934 0.000602644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426560 RMS 0.000602956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859509 RMS 0.000268334 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00489 0.00870 0.01045 0.01195 Eigenvalues --- 0.01538 0.02507 0.02618 0.03855 0.03976 Eigenvalues --- 0.04157 0.04309 0.05332 0.05408 0.05425 Eigenvalues --- 0.05604 0.05682 0.05843 0.06159 0.06827 Eigenvalues --- 0.06981 0.07274 0.08312 0.10886 0.11917 Eigenvalues --- 0.13765 0.14645 0.15263 0.37522 0.37935 Eigenvalues --- 0.37976 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38516 0.38599 0.38670 0.38939 0.45584 Eigenvalues --- 0.49274 0.51551 Eigenvectors required to have negative eigenvalues: R4 R8 D1 D39 D33 1 0.56629 -0.56622 -0.11146 -0.11125 -0.11105 D16 D2 D34 D17 D40 1 -0.11093 -0.10806 -0.10799 -0.10795 -0.10793 RFO step: Lambda0=1.366976567D-10 Lambda=-1.31667422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570788 RMS(Int)= 0.00006843 Iteration 2 RMS(Cart)= 0.00004934 RMS(Int)= 0.00004915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65371 0.00085 0.00000 0.00503 0.00503 2.65875 R4 3.77304 -0.00027 0.00000 -0.04538 -0.04538 3.72766 R5 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R6 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R7 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R8 3.77297 -0.00027 0.00000 -0.04532 -0.04532 3.72765 R9 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R10 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R11 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R12 2.65375 0.00084 0.00000 0.00500 0.00500 2.65875 R13 2.05749 0.00046 0.00000 0.00203 0.00203 2.05952 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.65372 0.00086 0.00000 0.00503 0.00503 2.65875 R16 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 A1 1.97111 -0.00009 0.00000 -0.00638 -0.00648 1.96463 A2 2.06952 0.00001 0.00000 -0.00457 -0.00465 2.06487 A3 1.77952 0.00009 0.00000 0.00650 0.00650 1.78602 A4 2.06363 -0.00007 0.00000 -0.00404 -0.00417 2.05947 A5 1.69497 0.00006 0.00000 0.00919 0.00920 1.70417 A6 1.79881 0.00008 0.00000 0.00850 0.00852 1.80733 A7 1.97112 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A8 2.06938 0.00002 0.00000 -0.00444 -0.00452 2.06486 A9 1.77957 0.00009 0.00000 0.00641 0.00642 1.78599 A10 2.06363 -0.00007 0.00000 -0.00403 -0.00415 2.05947 A11 1.69513 0.00005 0.00000 0.00902 0.00903 1.70416 A12 1.79883 0.00008 0.00000 0.00851 0.00853 1.80736 A13 2.09818 0.00004 0.00000 -0.00387 -0.00400 2.09418 A14 2.05606 -0.00006 0.00000 -0.00239 -0.00245 2.05361 A15 2.05608 -0.00006 0.00000 -0.00241 -0.00247 2.05360 A16 1.77959 0.00009 0.00000 0.00640 0.00641 1.78600 A17 1.69511 0.00005 0.00000 0.00904 0.00905 1.70416 A18 1.79878 0.00009 0.00000 0.00855 0.00857 1.80735 A19 1.97112 -0.00009 0.00000 -0.00639 -0.00648 1.96463 A20 2.06945 0.00002 0.00000 -0.00450 -0.00458 2.06487 A21 2.06359 -0.00007 0.00000 -0.00399 -0.00412 2.05947 A22 1.77954 0.00009 0.00000 0.00646 0.00647 1.78601 A23 1.69496 0.00006 0.00000 0.00920 0.00921 1.70417 A24 1.79888 0.00008 0.00000 0.00844 0.00846 1.80734 A25 1.97109 -0.00009 0.00000 -0.00636 -0.00646 1.96463 A26 2.06947 0.00001 0.00000 -0.00452 -0.00460 2.06487 A27 2.06365 -0.00007 0.00000 -0.00406 -0.00418 2.05947 A28 2.09819 0.00004 0.00000 -0.00387 -0.00401 2.09418 A29 2.05606 -0.00006 0.00000 -0.00240 -0.00246 2.05360 A30 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05361 D1 3.10361 -0.00001 0.00000 -0.00350 -0.00352 3.10009 D2 0.37138 0.00025 0.00000 0.02021 0.02017 0.39155 D3 -0.68779 -0.00028 0.00000 -0.02987 -0.02982 -0.71761 D4 2.86317 -0.00002 0.00000 -0.00616 -0.00613 2.85704 D5 1.15530 -0.00019 0.00000 -0.01513 -0.01511 1.14019 D6 -1.57692 0.00007 0.00000 0.00858 0.00857 -1.56835 D7 1.02742 -0.00006 0.00000 0.00112 0.00110 1.02852 D8 -0.98559 0.00000 0.00000 0.00364 0.00365 -0.98194 D9 -3.10139 0.00003 0.00000 0.00230 0.00231 -3.09909 D10 -0.98552 -0.00001 0.00000 0.00357 0.00358 -0.98194 D11 -2.99853 0.00005 0.00000 0.00609 0.00612 -2.99241 D12 1.16885 0.00008 0.00000 0.00476 0.00478 1.17363 D13 -3.10133 0.00003 0.00000 0.00225 0.00225 -3.09908 D14 1.16884 0.00008 0.00000 0.00477 0.00480 1.17363 D15 -0.94696 0.00012 0.00000 0.00344 0.00345 -0.94351 D16 -3.10351 0.00001 0.00000 0.00344 0.00345 -3.10006 D17 -0.37129 -0.00025 0.00000 -0.02027 -0.02023 -0.39152 D18 0.68809 0.00027 0.00000 0.02958 0.02954 0.71763 D19 -2.86287 0.00001 0.00000 0.00588 0.00585 -2.85702 D20 -1.15519 0.00018 0.00000 0.01503 0.01501 -1.14018 D21 1.57703 -0.00007 0.00000 -0.00867 -0.00867 1.56836 D22 -1.02771 0.00006 0.00000 -0.00088 -0.00087 -1.02858 D23 0.98521 0.00001 0.00000 -0.00332 -0.00333 0.98189 D24 3.10106 -0.00003 0.00000 -0.00203 -0.00203 3.09903 D25 0.98531 0.00000 0.00000 -0.00341 -0.00342 0.98188 D26 2.99823 -0.00005 0.00000 -0.00585 -0.00588 2.99235 D27 -1.16911 -0.00008 0.00000 -0.00456 -0.00458 -1.17369 D28 3.10117 -0.00003 0.00000 -0.00213 -0.00213 3.09904 D29 -1.16910 -0.00008 0.00000 -0.00456 -0.00459 -1.17368 D30 0.94675 -0.00012 0.00000 -0.00327 -0.00329 0.94346 D31 1.15523 -0.00018 0.00000 -0.01505 -0.01504 1.14020 D32 -1.57695 0.00007 0.00000 0.00861 0.00861 -1.56834 D33 3.10358 -0.00001 0.00000 -0.00348 -0.00349 3.10009 D34 0.37140 0.00024 0.00000 0.02019 0.02015 0.39155 D35 -0.68799 -0.00027 0.00000 -0.02966 -0.02961 -0.71760 D36 2.86301 -0.00002 0.00000 -0.00600 -0.00597 2.85704 D37 -1.15517 0.00019 0.00000 0.01501 0.01500 -1.14017 D38 1.57702 -0.00007 0.00000 -0.00865 -0.00865 1.56837 D39 -3.10353 0.00001 0.00000 0.00345 0.00347 -3.10006 D40 -0.37134 -0.00025 0.00000 -0.02022 -0.02018 -0.39152 D41 0.68796 0.00027 0.00000 0.02973 0.02968 0.71764 D42 -2.86304 0.00002 0.00000 0.00606 0.00603 -2.85701 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022108 0.001800 NO RMS Displacement 0.005701 0.001200 NO Predicted change in Energy=-6.664938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950677 1.221567 0.247416 2 1 0 -1.304199 2.149789 -0.201135 3 1 0 -0.820725 1.301453 1.325206 4 6 0 -0.958892 -1.215174 0.247227 5 1 0 -1.318645 -2.140916 -0.201494 6 1 0 -0.829496 -1.296116 1.325006 7 6 0 -1.429836 0.004841 -0.271703 8 1 0 -1.814410 0.006212 -1.292242 9 6 0 0.958869 1.215148 -0.247271 10 1 0 1.318637 2.140902 0.201413 11 1 0 0.829452 1.296058 -1.325050 12 6 0 0.950660 -1.221596 -0.247417 13 1 0 1.304164 -2.149805 0.201173 14 1 0 0.820733 -1.301516 -1.325207 15 6 0 1.429815 -0.004856 0.271680 16 1 0 1.814385 -0.006208 1.292221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 H 1.088532 1.811943 0.000000 4 C 2.436755 3.412219 2.741266 0.000000 5 H 3.412215 4.290729 3.798504 1.089849 0.000000 6 H 2.741280 3.798514 2.597584 1.088532 1.811948 7 C 1.406948 2.149783 2.145306 1.406952 2.149782 8 H 2.143285 2.458812 3.084817 2.143283 2.458795 9 C 1.972593 2.448909 2.376360 3.135091 4.056147 10 H 2.448893 2.653561 2.558213 4.056165 5.044953 11 H 2.376354 2.558224 3.122014 3.460711 4.205887 12 C 3.135122 4.056201 3.460740 1.972588 2.448878 13 H 4.056180 5.044989 4.205922 2.448893 2.653553 14 H 3.460778 4.205993 4.061344 2.376356 2.558176 15 C 2.677955 3.512958 2.807363 2.677945 3.512930 16 H 3.200722 4.074800 2.941916 3.200730 4.074805 6 7 8 9 10 6 H 0.000000 7 C 2.145315 0.000000 8 H 3.084818 1.090596 0.000000 9 C 3.460744 2.677937 3.200713 0.000000 10 H 4.205951 3.512933 4.074786 1.089849 0.000000 11 H 4.061315 2.807341 2.941902 1.088532 1.811947 12 C 2.376347 2.677965 3.200747 2.436757 3.412219 13 H 2.558181 3.512956 4.074825 3.412219 4.290731 14 H 3.122005 2.807400 2.941974 2.741281 3.798514 15 C 2.807372 2.910835 3.601523 1.406950 2.149784 16 H 2.941946 3.601520 4.455082 2.143281 2.458802 11 12 13 14 15 11 H 0.000000 12 C 2.741271 0.000000 13 H 3.798510 1.089849 0.000000 14 H 2.597588 1.088532 1.811943 0.000000 15 C 2.145311 1.406949 2.149783 2.145311 0.000000 16 H 3.084817 2.143285 2.458804 3.084817 1.090596 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 -0.953298 1.218100 0.254362 2 1 0 -1.313516 2.144985 -0.191617 3 1 0 -0.815712 1.298539 1.331163 4 6 0 -0.952569 -1.218655 0.254343 5 1 0 -1.312214 -2.145744 -0.191676 6 1 0 -0.814949 -1.299044 1.331145 7 6 0 -1.431794 -0.000415 -0.261162 8 1 0 -1.823871 -0.000529 -1.278844 9 6 0 0.952566 1.218653 -0.254365 10 1 0 1.312225 2.145754 0.191617 11 1 0 0.814925 1.299011 -1.331166 12 6 0 0.953302 -1.218103 -0.254340 13 1 0 1.313502 -2.144976 0.191678 14 1 0 0.815741 -1.298577 -1.331142 15 6 0 1.431794 0.000425 0.261162 16 1 0 1.823866 0.000557 1.278844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155514 4.0608244 2.4562923 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5408780196 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 -0.001248 -0.000418 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981094 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194942 0.000156824 -0.000018849 2 1 0.000005038 -0.000019556 0.000027799 3 1 -0.000030489 0.000028578 -0.000018252 4 6 0.000192448 -0.000157610 -0.000019994 5 1 0.000003582 0.000019554 0.000029369 6 1 -0.000031268 -0.000028014 -0.000019074 7 6 -0.000189790 -0.000002460 -0.000055625 8 1 0.000060248 0.000000166 0.000032853 9 6 -0.000191611 0.000157600 0.000018822 10 1 -0.000004338 -0.000019804 -0.000028622 11 1 0.000031180 0.000028352 0.000019102 12 6 -0.000196077 -0.000156244 0.000019468 13 1 -0.000004083 0.000019524 -0.000028385 14 1 0.000030396 -0.000028182 0.000018249 15 6 0.000190010 0.000001277 0.000056107 16 1 -0.000060188 -0.000000007 -0.000032967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196077 RMS 0.000085566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171055 RMS 0.000043062 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02506 0.02617 0.03853 0.03975 Eigenvalues --- 0.04155 0.04306 0.05331 0.05405 0.05425 Eigenvalues --- 0.05601 0.05680 0.05842 0.06160 0.06823 Eigenvalues --- 0.06978 0.07272 0.08313 0.10877 0.11895 Eigenvalues --- 0.13751 0.14636 0.15252 0.37518 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38521 0.38599 0.38670 0.38938 0.45581 Eigenvalues --- 0.49274 0.51423 Eigenvectors required to have negative eigenvalues: R4 R8 D1 D39 D33 1 -0.56664 0.56659 0.11077 0.11056 0.11036 D16 D2 D34 D17 D40 1 0.11024 0.10721 0.10715 0.10711 0.10709 RFO step: Lambda0=1.734619393D-13 Lambda=-3.96280050D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132462 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R2 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R3 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R4 3.72766 -0.00010 0.00000 -0.00954 -0.00954 3.71812 R5 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R6 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R7 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R8 3.72765 -0.00010 0.00000 -0.00953 -0.00953 3.71812 R9 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R10 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R14 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R15 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R16 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 A1 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A2 2.06487 0.00002 0.00000 -0.00096 -0.00096 2.06391 A3 1.78602 0.00000 0.00000 0.00101 0.00101 1.78703 A4 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A5 1.70417 0.00002 0.00000 0.00190 0.00190 1.70607 A6 1.80733 0.00000 0.00000 0.00142 0.00143 1.80876 A7 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A8 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A9 1.78599 0.00000 0.00000 0.00104 0.00104 1.78703 A10 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A11 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A12 1.80736 -0.00001 0.00000 0.00139 0.00139 1.80876 A13 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09356 A14 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A15 2.05360 -0.00002 0.00000 -0.00048 -0.00048 2.05312 A16 1.78600 0.00000 0.00000 0.00102 0.00102 1.78702 A17 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A18 1.80735 -0.00001 0.00000 0.00141 0.00141 1.80876 A19 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A20 2.06487 0.00002 0.00000 -0.00095 -0.00095 2.06392 A21 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A22 1.78601 0.00000 0.00000 0.00103 0.00103 1.78703 A23 1.70417 0.00002 0.00000 0.00190 0.00190 1.70607 A24 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A25 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A26 2.06487 0.00002 0.00000 -0.00095 -0.00096 2.06391 A27 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A28 2.09418 0.00003 0.00000 -0.00061 -0.00062 2.09356 A29 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05312 A30 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 D1 3.10009 0.00000 0.00000 -0.00076 -0.00077 3.09933 D2 0.39155 0.00002 0.00000 0.00327 0.00326 0.39482 D3 -0.71761 -0.00002 0.00000 -0.00546 -0.00546 -0.72307 D4 2.85704 0.00000 0.00000 -0.00143 -0.00143 2.85561 D5 1.14019 0.00000 0.00000 -0.00252 -0.00252 1.13766 D6 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56684 D7 1.02852 -0.00001 0.00000 0.00071 0.00071 1.02923 D8 -0.98194 0.00001 0.00000 0.00117 0.00117 -0.98077 D9 -3.09909 0.00001 0.00000 0.00069 0.00069 -3.09840 D10 -0.98194 0.00001 0.00000 0.00117 0.00117 -0.98078 D11 -2.99241 0.00002 0.00000 0.00163 0.00163 -2.99078 D12 1.17363 0.00002 0.00000 0.00115 0.00115 1.17478 D13 -3.09908 0.00001 0.00000 0.00068 0.00068 -3.09840 D14 1.17363 0.00002 0.00000 0.00115 0.00115 1.17478 D15 -0.94351 0.00003 0.00000 0.00066 0.00066 -0.94285 D16 -3.10006 0.00000 0.00000 0.00074 0.00074 -3.09931 D17 -0.39152 -0.00002 0.00000 -0.00329 -0.00329 -0.39480 D18 0.71763 0.00002 0.00000 0.00543 0.00543 0.72306 D19 -2.85702 0.00000 0.00000 0.00140 0.00140 -2.85562 D20 -1.14018 0.00000 0.00000 0.00252 0.00251 -1.13766 D21 1.56836 -0.00002 0.00000 -0.00152 -0.00152 1.56685 D22 -1.02858 0.00001 0.00000 -0.00065 -0.00065 -1.02923 D23 0.98189 -0.00001 0.00000 -0.00111 -0.00111 0.98078 D24 3.09903 -0.00001 0.00000 -0.00063 -0.00063 3.09840 D25 0.98188 -0.00001 0.00000 -0.00111 -0.00111 0.98077 D26 2.99235 -0.00002 0.00000 -0.00157 -0.00157 2.99078 D27 -1.17369 -0.00002 0.00000 -0.00109 -0.00109 -1.17478 D28 3.09904 -0.00001 0.00000 -0.00064 -0.00064 3.09840 D29 -1.17368 -0.00002 0.00000 -0.00110 -0.00110 -1.17478 D30 0.94346 -0.00003 0.00000 -0.00062 -0.00062 0.94284 D31 1.14020 0.00000 0.00000 -0.00253 -0.00253 1.13766 D32 -1.56834 0.00002 0.00000 0.00149 0.00149 -1.56685 D33 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09931 D34 0.39155 0.00002 0.00000 0.00326 0.00325 0.39480 D35 -0.71760 -0.00002 0.00000 -0.00545 -0.00545 -0.72306 D36 2.85704 0.00000 0.00000 -0.00143 -0.00143 2.85562 D37 -1.14017 0.00000 0.00000 0.00250 0.00250 -1.13766 D38 1.56837 -0.00002 0.00000 -0.00152 -0.00152 1.56684 D39 -3.10006 0.00000 0.00000 0.00073 0.00073 -3.09933 D40 -0.39152 -0.00002 0.00000 -0.00329 -0.00329 -0.39482 D41 0.71764 0.00002 0.00000 0.00543 0.00543 0.72307 D42 -2.85701 0.00000 0.00000 0.00140 0.00140 -2.85561 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004717 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-1.981369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948184 1.221810 0.246947 2 1 0 -1.302898 2.149673 -0.201489 3 1 0 -0.820104 1.302563 1.324958 4 6 0 -0.956411 -1.215446 0.246782 5 1 0 -1.317369 -2.140834 -0.201784 6 1 0 -0.828869 -1.297213 1.324780 7 6 0 -1.429345 0.004827 -0.271206 8 1 0 -1.813302 0.006189 -1.291916 9 6 0 0.956390 1.215418 -0.246805 10 1 0 1.317347 2.140807 0.201762 11 1 0 0.828848 1.297185 -1.324803 12 6 0 0.948164 -1.221838 -0.246969 13 1 0 1.302878 -2.149700 0.201468 14 1 0 0.820084 -1.302591 -1.324980 15 6 0 1.429324 -0.004854 0.271184 16 1 0 1.813281 -0.006216 1.291894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 2.437270 3.412480 2.742519 0.000000 5 H 3.412482 4.290531 3.799368 1.089883 0.000000 6 H 2.742524 3.799371 2.599790 1.088592 1.811278 7 C 1.407497 2.149701 2.145468 1.407495 2.149702 8 H 2.143423 2.458468 3.084649 2.143419 2.458464 9 C 1.967546 2.445254 2.373597 3.132337 4.054188 10 H 2.445246 2.651108 2.555958 4.054187 5.043513 11 H 2.373588 2.555955 3.120945 3.459818 4.205638 12 C 3.132332 4.054187 3.459815 1.967546 2.445247 13 H 4.054186 5.043515 4.205638 2.445255 2.651110 14 H 3.459816 4.205640 4.061922 2.373598 2.555959 15 C 2.675414 3.511473 2.807081 2.675418 3.511472 16 H 3.197758 4.072913 2.940869 3.197764 4.072915 6 7 8 9 10 6 H 0.000000 7 C 2.145472 0.000000 8 H 3.084650 1.090539 0.000000 9 C 3.459818 2.675418 3.197763 0.000000 10 H 4.205638 3.511471 4.072914 1.089883 0.000000 11 H 4.061922 2.807078 2.940868 1.088592 1.811278 12 C 2.373589 2.675414 3.197758 2.437270 3.412482 13 H 2.555956 3.511473 4.072914 3.412480 4.290531 14 H 3.120946 2.807082 2.940870 2.742519 3.799368 15 C 2.807079 2.909686 3.599726 1.407495 2.149702 16 H 2.940869 3.599726 4.452902 2.143419 2.458464 11 12 13 14 15 11 H 0.000000 12 C 2.742524 0.000000 13 H 3.799371 1.089883 0.000000 14 H 2.599790 1.088592 1.811278 0.000000 15 C 2.145472 1.407497 2.149700 2.145468 0.000000 16 H 3.084650 2.143423 2.458468 3.084649 1.090539 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 -0.950324 1.218664 0.254200 2 1 0 -1.311580 2.145305 -0.191531 3 1 0 -0.814218 1.299917 1.331189 4 6 0 -0.950404 -1.218606 0.254200 5 1 0 -1.311708 -2.145226 -0.191535 6 1 0 -0.814293 -1.299873 1.331188 7 6 0 -1.431389 0.000044 -0.260182 8 1 0 -1.823195 0.000054 -1.277906 9 6 0 0.950403 1.218606 -0.254201 10 1 0 1.311707 2.145226 0.191534 11 1 0 0.814292 1.299872 -1.331188 12 6 0 0.950325 -1.218664 -0.254200 13 1 0 1.311581 -2.145305 0.191532 14 1 0 0.814219 -1.299918 -1.331189 15 6 0 1.431389 -0.000044 0.260182 16 1 0 1.823195 -0.000053 1.277906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147751 4.0709060 2.4592528 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276302774 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000232 0.000164 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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(RB3LYP) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000515 0.000024106 0.000014406 2 1 0.000002553 -0.000005886 -0.000001156 3 1 -0.000003833 -0.000000179 -0.000007626 4 6 0.000002647 -0.000025674 0.000013893 5 1 0.000002035 0.000006157 -0.000000889 6 1 -0.000004588 0.000000540 -0.000007315 7 6 -0.000016122 0.000000483 -0.000034556 8 1 0.000005196 0.000000237 0.000007417 9 6 -0.000002732 0.000025847 -0.000013840 10 1 -0.000001995 -0.000006126 0.000000869 11 1 0.000004613 -0.000000525 0.000007256 12 6 -0.000000496 -0.000024071 -0.000014373 13 1 -0.000002583 0.000005865 0.000001151 14 1 0.000003813 0.000000196 0.000007642 15 6 0.000016163 -0.000000773 0.000034514 16 1 -0.000005186 -0.000000197 -0.000007390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034556 RMS 0.000011935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022829 RMS 0.000005442 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02506 0.02617 0.03853 0.03974 Eigenvalues --- 0.04154 0.04306 0.05331 0.05405 0.05423 Eigenvalues --- 0.05600 0.05679 0.05842 0.06155 0.06822 Eigenvalues --- 0.06978 0.07271 0.08305 0.10875 0.11891 Eigenvalues --- 0.13748 0.14634 0.15249 0.37518 0.37935 Eigenvalues --- 0.37961 0.38166 0.38194 0.38296 0.38313 Eigenvalues --- 0.38512 0.38599 0.38670 0.38938 0.45580 Eigenvalues --- 0.49274 0.51436 Eigenvectors required to have negative eigenvalues: R4 R8 D1 D39 D33 1 -0.56671 0.56664 0.11064 0.11043 0.11024 D16 D2 D34 D17 D40 1 0.11011 0.10706 0.10700 0.10696 0.10694 RFO step: Lambda0=7.306655281D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R7 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R8 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R9 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R16 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A9 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A10 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A11 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A12 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A13 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A16 1.78702 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A21 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A22 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A23 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A26 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A27 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A28 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A29 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A30 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 D1 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D2 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 D3 -0.72307 0.00000 0.00000 0.00005 0.00005 -0.72302 D4 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D6 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D8 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D12 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D16 -3.09931 0.00000 0.00000 -0.00002 -0.00002 -3.09933 D17 -0.39480 0.00000 0.00000 0.00005 0.00005 -0.39476 D18 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D19 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D20 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D23 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D26 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D27 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D30 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D31 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D32 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09931 0.00000 0.00000 0.00002 0.00002 3.09933 D34 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39476 D35 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D36 2.85562 0.00000 0.00000 -0.00003 -0.00003 2.85559 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D39 -3.09933 0.00000 0.00000 0.00000 0.00000 -3.09933 D40 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39476 D41 0.72307 0.00000 0.00000 -0.00005 -0.00005 0.72302 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.403769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4075 -DE/DX = 0.0 ! ! R8 R(4,12) 1.9675 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,15) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4075 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.2536 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3895 -DE/DX = 0.0 ! ! A4 A(3,1,7) 117.9643 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7504 -DE/DX = 0.0 ! ! A6 A(7,1,9) 103.6342 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.4945 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.2538 -DE/DX = 0.0 ! ! A9 A(5,4,12) 102.389 -DE/DX = 0.0 ! ! A10 A(6,4,7) 117.9648 -DE/DX = 0.0 ! ! A11 A(6,4,12) 97.7499 -DE/DX = 0.0 ! ! A12 A(7,4,12) 103.634 -DE/DX = 0.0 ! ! A13 A(1,7,4) 119.9524 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.6356 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.6353 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.389 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7499 -DE/DX = 0.0 ! ! A18 A(1,9,15) 103.634 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,15) 118.2538 -DE/DX = 0.0 ! ! A21 A(11,9,15) 117.9648 -DE/DX = 0.0 ! ! A22 A(4,12,13) 102.3895 -DE/DX = 0.0 ! ! A23 A(4,12,14) 97.7504 -DE/DX = 0.0 ! ! A24 A(4,12,15) 103.6342 -DE/DX = 0.0 ! ! A25 A(13,12,14) 112.4944 -DE/DX = 0.0 ! ! A26 A(13,12,15) 118.2536 -DE/DX = 0.0 ! ! A27 A(14,12,15) 117.9643 -DE/DX = 0.0 ! ! A28 A(9,15,12) 119.9524 -DE/DX = 0.0 ! ! A29 A(9,15,16) 117.6353 -DE/DX = 0.0 ! ! A30 A(12,15,16) 117.6356 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 177.5783 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 22.6214 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -41.4286 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 163.6144 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 65.1834 -DE/DX = 0.0 ! ! D6 D(9,1,7,8) -89.7736 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9705 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,9,15) -177.5253 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1944 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3591 -DE/DX = 0.0 ! ! D12 D(3,1,9,15) 67.3098 -DE/DX = 0.0 ! ! D13 D(7,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D14 D(7,1,9,11) 67.3101 -DE/DX = 0.0 ! ! D15 D(7,1,9,15) -54.021 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -177.5776 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) -22.6206 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) 41.4282 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) -163.6148 -DE/DX = 0.0 ! ! D20 D(12,4,7,1) -65.1832 -DE/DX = 0.0 ! ! D21 D(12,4,7,8) 89.7737 -DE/DX = 0.0 ! ! D22 D(5,4,12,13) -58.9706 -DE/DX = 0.0 ! ! D23 D(5,4,12,14) 56.1943 -DE/DX = 0.0 ! ! D24 D(5,4,12,15) 177.5252 -DE/DX = 0.0 ! ! D25 D(6,4,12,13) 56.1941 -DE/DX = 0.0 ! ! D26 D(6,4,12,14) 171.359 -DE/DX = 0.0 ! ! D27 D(6,4,12,15) -67.3101 -DE/DX = 0.0 ! ! D28 D(7,4,12,13) 177.5252 -DE/DX = 0.0 ! ! D29 D(7,4,12,14) -67.3099 -DE/DX = 0.0 ! ! D30 D(7,4,12,15) 54.021 -DE/DX = 0.0 ! ! D31 D(1,9,15,12) 65.1833 -DE/DX = 0.0 ! ! D32 D(1,9,15,16) -89.7737 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) 177.5776 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 22.6206 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) -41.4282 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 163.6149 -DE/DX = 0.0 ! ! D37 D(4,12,15,9) -65.1833 -DE/DX = 0.0 ! ! D38 D(4,12,15,16) 89.7736 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.5783 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -22.6214 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 41.4287 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -163.6144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948184 1.221810 0.246947 2 1 0 -1.302898 2.149673 -0.201489 3 1 0 -0.820104 1.302563 1.324958 4 6 0 -0.956411 -1.215446 0.246782 5 1 0 -1.317369 -2.140834 -0.201784 6 1 0 -0.828869 -1.297213 1.324780 7 6 0 -1.429345 0.004827 -0.271206 8 1 0 -1.813302 0.006189 -1.291916 9 6 0 0.956390 1.215418 -0.246805 10 1 0 1.317347 2.140807 0.201762 11 1 0 0.828848 1.297185 -1.324803 12 6 0 0.948164 -1.221838 -0.246969 13 1 0 1.302878 -2.149700 0.201468 14 1 0 0.820084 -1.302591 -1.324980 15 6 0 1.429324 -0.004854 0.271184 16 1 0 1.813281 -0.006216 1.291894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 2.437270 3.412480 2.742519 0.000000 5 H 3.412482 4.290531 3.799368 1.089883 0.000000 6 H 2.742524 3.799371 2.599790 1.088592 1.811278 7 C 1.407497 2.149701 2.145468 1.407495 2.149702 8 H 2.143423 2.458468 3.084649 2.143419 2.458464 9 C 1.967546 2.445254 2.373597 3.132337 4.054188 10 H 2.445246 2.651108 2.555958 4.054187 5.043513 11 H 2.373588 2.555955 3.120945 3.459818 4.205638 12 C 3.132332 4.054187 3.459815 1.967546 2.445247 13 H 4.054186 5.043515 4.205638 2.445255 2.651110 14 H 3.459816 4.205640 4.061922 2.373598 2.555959 15 C 2.675414 3.511473 2.807081 2.675418 3.511472 16 H 3.197758 4.072913 2.940869 3.197764 4.072915 6 7 8 9 10 6 H 0.000000 7 C 2.145472 0.000000 8 H 3.084650 1.090539 0.000000 9 C 3.459818 2.675418 3.197763 0.000000 10 H 4.205638 3.511471 4.072914 1.089883 0.000000 11 H 4.061922 2.807078 2.940868 1.088592 1.811278 12 C 2.373589 2.675414 3.197758 2.437270 3.412482 13 H 2.555956 3.511473 4.072914 3.412480 4.290531 14 H 3.120946 2.807082 2.940870 2.742519 3.799368 15 C 2.807079 2.909686 3.599726 1.407495 2.149702 16 H 2.940869 3.599726 4.452902 2.143419 2.458464 11 12 13 14 15 11 H 0.000000 12 C 2.742524 0.000000 13 H 3.799371 1.089883 0.000000 14 H 2.599790 1.088592 1.811278 0.000000 15 C 2.145472 1.407497 2.149700 2.145468 0.000000 16 H 3.084650 2.143423 2.458468 3.084649 1.090539 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 -0.950324 1.218664 0.254200 2 1 0 -1.311580 2.145305 -0.191531 3 1 0 -0.814218 1.299917 1.331189 4 6 0 -0.950404 -1.218606 0.254200 5 1 0 -1.311708 -2.145226 -0.191535 6 1 0 -0.814293 -1.299873 1.331188 7 6 0 -1.431389 0.000044 -0.260182 8 1 0 -1.823195 0.000054 -1.277906 9 6 0 0.950403 1.218606 -0.254201 10 1 0 1.311707 2.145226 0.191534 11 1 0 0.814292 1.299872 -1.331188 12 6 0 0.950325 -1.218664 -0.254200 13 1 0 1.311581 -2.145305 0.191532 14 1 0 0.814219 -1.299918 -1.331189 15 6 0 1.431389 -0.000044 0.260182 16 1 0 1.823195 -0.000053 1.277906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147751 4.0709060 2.4592528 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092116 0.359563 0.375395 -0.047609 0.005478 -0.008052 2 H 0.359563 0.577363 -0.041723 0.005478 -0.000204 -0.000122 3 H 0.375395 -0.041723 0.575624 -0.008052 -0.000122 0.004809 4 C -0.047609 0.005478 -0.008052 5.092111 0.359563 0.375396 5 H 0.005478 -0.000204 -0.000122 0.359563 0.577363 -0.041723 6 H -0.008052 -0.000122 0.004809 0.375396 -0.041723 0.575623 7 C 0.552865 -0.028095 -0.033089 0.552866 -0.028095 -0.033089 8 H -0.053272 -0.007270 0.005619 -0.053272 -0.007270 0.005619 9 C 0.148781 -0.009392 -0.023416 -0.021657 0.000565 -0.000150 10 H -0.009392 -0.000788 -0.002091 0.000565 -0.000002 -0.000044 11 H -0.023416 -0.002091 0.002412 -0.000150 -0.000044 0.000066 12 C -0.021657 0.000565 -0.000150 0.148781 -0.009392 -0.023416 13 H 0.000565 -0.000002 -0.000044 -0.009391 -0.000788 -0.002091 14 H -0.000150 -0.000044 0.000066 -0.023416 -0.002091 0.002412 15 C -0.040063 0.002173 -0.007663 -0.040062 0.002172 -0.007663 16 H -0.001121 -0.000048 0.001524 -0.001121 -0.000048 0.001524 7 8 9 10 11 12 1 C 0.552865 -0.053272 0.148781 -0.009392 -0.023416 -0.021657 2 H -0.028095 -0.007270 -0.009392 -0.000788 -0.002091 0.000565 3 H -0.033089 0.005619 -0.023416 -0.002091 0.002412 -0.000150 4 C 0.552866 -0.053272 -0.021657 0.000565 -0.000150 0.148781 5 H -0.028095 -0.007270 0.000565 -0.000002 -0.000044 -0.009392 6 H -0.033089 0.005619 -0.000150 -0.000044 0.000066 -0.023416 7 C 4.831591 0.377856 -0.040062 0.002172 -0.007663 -0.040063 8 H 0.377856 0.616932 -0.001121 -0.000048 0.001524 -0.001121 9 C -0.040062 -0.001121 5.092112 0.359563 0.375396 -0.047609 10 H 0.002172 -0.000048 0.359563 0.577363 -0.041723 0.005478 11 H -0.007663 0.001524 0.375396 -0.041723 0.575623 -0.008052 12 C -0.040063 -0.001121 -0.047609 0.005478 -0.008052 5.092115 13 H 0.002172 -0.000048 0.005478 -0.000204 -0.000122 0.359563 14 H -0.007663 0.001524 -0.008052 -0.000122 0.004809 0.375396 15 C -0.055274 -0.000547 0.552866 -0.028095 -0.033089 0.552865 16 H -0.000547 0.000027 -0.053272 -0.007270 0.005619 -0.053272 13 14 15 16 1 C 0.000565 -0.000150 -0.040063 -0.001121 2 H -0.000002 -0.000044 0.002173 -0.000048 3 H -0.000044 0.000066 -0.007663 0.001524 4 C -0.009391 -0.023416 -0.040062 -0.001121 5 H -0.000788 -0.002091 0.002172 -0.000048 6 H -0.002091 0.002412 -0.007663 0.001524 7 C 0.002172 -0.007663 -0.055274 -0.000547 8 H -0.000048 0.001524 -0.000547 0.000027 9 C 0.005478 -0.008052 0.552866 -0.053272 10 H -0.000204 -0.000122 -0.028095 -0.007270 11 H -0.000122 0.004809 -0.033089 0.005619 12 C 0.359563 0.375396 0.552865 -0.053272 13 H 0.577363 -0.041723 -0.028095 -0.007270 14 H -0.041723 0.575624 -0.033089 0.005619 15 C -0.028095 -0.033089 4.831592 0.377856 16 H -0.007270 0.005619 0.377856 0.616932 Mulliken charges: 1 1 C -0.330030 2 H 0.144637 3 H 0.150900 4 C -0.330028 5 H 0.144637 6 H 0.150901 7 C -0.045884 8 H 0.114868 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.330030 13 H 0.144637 14 H 0.150900 15 C -0.045885 16 H 0.114868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034493 4 C -0.034491 7 C 0.068984 9 C -0.034491 12 C -0.034493 15 C 0.068983 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0002 XZ= 1.6705 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0002 XZ= 1.6705 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0014 XXXZ= 10.2055 YYYX= 0.0003 YYYZ= -0.0003 ZZZX= 1.4145 ZZZY= -0.0001 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276302774D+02 E-N=-1.003390407455D+03 KE= 2.321956817827D+02 1\1\GINC-CX1-15-34-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\23-Oct-2013 \0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity\\Title Car d Required\\0,1\C,-0.9481843517,1.2218104178,0.246946929\H,-1.30289769 1,2.1496727504,-0.2014891365\H,-0.820103585,1.3025627788,1.3249580158\ C,-0.9564113741,-1.2154457199,0.2467819035\H,-1.3173690122,-2.14083378 81,-0.2017844392\H,-0.8288690555,-1.2972125182,1.3247799093\C,-1.42934 5084,0.0048268696,-0.2712059286\H,-1.813301876,0.006189205,-1.29191634 02\C,0.9563902584,1.2154183953,-0.2468046005\H,1.3173474436,2.14080667 11,0.2017617076\H,0.8288477084,1.2971848338,-1.324802533\C,0.948163934 1,-1.2218376707,-0.2469691348\H,1.3028776553,-2.1496995161,0.201467562 2\H,0.8200837441,-1.3025905594,-1.3249802365\C,1.4293243697,-0.0048538 154,0.2711835552\H,1.8132809958,-0.0062160539,1.2918940267\\Version=ES 64L-G09RevD.01\State=1-A\HF=-234.556983\RMSD=7.289e-09\RMSF=1.193e-05\ Dipole=-0.0000015,-0.0000008,-0.0000003\Quadrupole=-3.2150363,1.922221 8,1.2928145,0.0172461,1.207422,-0.0040312\PG=C01 [X(C6H10)]\\@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 8 minutes 16.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 10:31:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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; 11/6=1,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9481843517,1.2218104178,0.246946929 H,0,-1.302897691,2.1496727504,-0.2014891365 H,0,-0.820103585,1.3025627788,1.3249580158 C,0,-0.9564113741,-1.2154457199,0.2467819035 H,0,-1.3173690122,-2.1408337881,-0.2017844392 H,0,-0.8288690555,-1.2972125182,1.3247799093 C,0,-1.429345084,0.0048268696,-0.2712059286 H,0,-1.813301876,0.006189205,-1.2919163402 C,0,0.9563902584,1.2154183953,-0.2468046005 H,0,1.3173474436,2.1408066711,0.2017617076 H,0,0.8288477084,1.2971848338,-1.324802533 C,0,0.9481639341,-1.2218376707,-0.2469691348 H,0,1.3028776553,-2.1496995161,0.2014675622 H,0,0.8200837441,-1.3025905594,-1.3249802365 C,0,1.4293243697,-0.0048538154,0.2711835552 H,0,1.8132809958,-0.0062160539,1.2918940267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.9675 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.4075 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.2536 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.3895 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 117.9643 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.7504 calculate D2E/DX2 analytically ! ! A6 A(7,1,9) 103.6342 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 118.2538 calculate D2E/DX2 analytically ! ! A9 A(5,4,12) 102.389 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 117.9648 calculate D2E/DX2 analytically ! ! A11 A(6,4,12) 97.7499 calculate D2E/DX2 analytically ! ! A12 A(7,4,12) 103.634 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 119.9524 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 117.6356 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.6353 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.389 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.7499 calculate D2E/DX2 analytically ! ! A18 A(1,9,15) 103.634 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 118.2538 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 117.9648 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 102.3895 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 97.7504 calculate D2E/DX2 analytically ! ! A24 A(4,12,15) 103.6342 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 112.4944 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 118.2536 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 117.9643 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 119.9524 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 117.6353 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 117.6356 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 177.5783 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 22.6214 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -41.4286 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 163.6144 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 65.1834 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,8) -89.7736 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9705 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.1942 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,15) -177.5253 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.1944 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.3591 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,15) 67.3098 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,10) -177.5252 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,11) 67.3101 calculate D2E/DX2 analytically ! ! D15 D(7,1,9,15) -54.021 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -177.5776 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) -22.6206 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) 41.4282 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) -163.6148 calculate D2E/DX2 analytically ! ! D20 D(12,4,7,1) -65.1832 calculate D2E/DX2 analytically ! ! D21 D(12,4,7,8) 89.7737 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,13) -58.9706 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,14) 56.1943 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,15) 177.5252 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,13) 56.1941 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,14) 171.359 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,15) -67.3101 calculate D2E/DX2 analytically ! ! D28 D(7,4,12,13) 177.5252 calculate D2E/DX2 analytically ! ! D29 D(7,4,12,14) -67.3099 calculate D2E/DX2 analytically ! ! D30 D(7,4,12,15) 54.021 calculate D2E/DX2 analytically ! ! D31 D(1,9,15,12) 65.1833 calculate D2E/DX2 analytically ! ! D32 D(1,9,15,16) -89.7737 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) 177.5776 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 22.6206 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) -41.4282 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 163.6149 calculate D2E/DX2 analytically ! ! D37 D(4,12,15,9) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(4,12,15,16) 89.7736 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.5783 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -22.6214 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 41.4287 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -163.6144 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 -0.948184 1.221810 0.246947 2 1 0 -1.302898 2.149673 -0.201489 3 1 0 -0.820104 1.302563 1.324958 4 6 0 -0.956411 -1.215446 0.246782 5 1 0 -1.317369 -2.140834 -0.201784 6 1 0 -0.828869 -1.297213 1.324780 7 6 0 -1.429345 0.004827 -0.271206 8 1 0 -1.813302 0.006189 -1.291916 9 6 0 0.956390 1.215418 -0.246805 10 1 0 1.317347 2.140807 0.201762 11 1 0 0.828848 1.297185 -1.324803 12 6 0 0.948164 -1.221838 -0.246969 13 1 0 1.302878 -2.149700 0.201468 14 1 0 0.820084 -1.302591 -1.324980 15 6 0 1.429324 -0.004854 0.271184 16 1 0 1.813281 -0.006216 1.291894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 2.437270 3.412480 2.742519 0.000000 5 H 3.412482 4.290531 3.799368 1.089883 0.000000 6 H 2.742524 3.799371 2.599790 1.088592 1.811278 7 C 1.407497 2.149701 2.145468 1.407495 2.149702 8 H 2.143423 2.458468 3.084649 2.143419 2.458464 9 C 1.967546 2.445254 2.373597 3.132337 4.054188 10 H 2.445246 2.651108 2.555958 4.054187 5.043513 11 H 2.373588 2.555955 3.120945 3.459818 4.205638 12 C 3.132332 4.054187 3.459815 1.967546 2.445247 13 H 4.054186 5.043515 4.205638 2.445255 2.651110 14 H 3.459816 4.205640 4.061922 2.373598 2.555959 15 C 2.675414 3.511473 2.807081 2.675418 3.511472 16 H 3.197758 4.072913 2.940869 3.197764 4.072915 6 7 8 9 10 6 H 0.000000 7 C 2.145472 0.000000 8 H 3.084650 1.090539 0.000000 9 C 3.459818 2.675418 3.197763 0.000000 10 H 4.205638 3.511471 4.072914 1.089883 0.000000 11 H 4.061922 2.807078 2.940868 1.088592 1.811278 12 C 2.373589 2.675414 3.197758 2.437270 3.412482 13 H 2.555956 3.511473 4.072914 3.412480 4.290531 14 H 3.120946 2.807082 2.940870 2.742519 3.799368 15 C 2.807079 2.909686 3.599726 1.407495 2.149702 16 H 2.940869 3.599726 4.452902 2.143419 2.458464 11 12 13 14 15 11 H 0.000000 12 C 2.742524 0.000000 13 H 3.799371 1.089883 0.000000 14 H 2.599790 1.088592 1.811278 0.000000 15 C 2.145472 1.407497 2.149700 2.145468 0.000000 16 H 3.084650 2.143423 2.458468 3.084649 1.090539 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 -0.950324 1.218664 0.254200 2 1 0 -1.311580 2.145305 -0.191531 3 1 0 -0.814218 1.299917 1.331189 4 6 0 -0.950404 -1.218606 0.254200 5 1 0 -1.311708 -2.145226 -0.191535 6 1 0 -0.814293 -1.299873 1.331188 7 6 0 -1.431389 0.000044 -0.260182 8 1 0 -1.823195 0.000054 -1.277906 9 6 0 0.950403 1.218606 -0.254201 10 1 0 1.311707 2.145226 0.191534 11 1 0 0.814292 1.299872 -1.331188 12 6 0 0.950325 -1.218664 -0.254200 13 1 0 1.311581 -2.145305 0.191532 14 1 0 0.814219 -1.299918 -1.331189 15 6 0 1.431389 -0.000044 0.260182 16 1 0 1.823195 -0.000053 1.277906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147751 4.0709060 2.4592528 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276302774 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.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=19627039. 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(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 -0.047609 0.005478 -0.008052 2 H 0.359563 0.577363 -0.041723 0.005478 -0.000204 -0.000122 3 H 0.375396 -0.041723 0.575624 -0.008052 -0.000122 0.004809 4 C -0.047609 0.005478 -0.008052 5.092112 0.359563 0.375396 5 H 0.005478 -0.000204 -0.000122 0.359563 0.577363 -0.041723 6 H -0.008052 -0.000122 0.004809 0.375396 -0.041723 0.575623 7 C 0.552865 -0.028095 -0.033089 0.552866 -0.028095 -0.033089 8 H -0.053272 -0.007270 0.005619 -0.053272 -0.007270 0.005619 9 C 0.148781 -0.009392 -0.023416 -0.021657 0.000565 -0.000150 10 H -0.009392 -0.000788 -0.002091 0.000565 -0.000002 -0.000044 11 H -0.023416 -0.002091 0.002412 -0.000150 -0.000044 0.000066 12 C -0.021657 0.000565 -0.000150 0.148781 -0.009392 -0.023416 13 H 0.000565 -0.000002 -0.000044 -0.009391 -0.000788 -0.002091 14 H -0.000150 -0.000044 0.000066 -0.023416 -0.002091 0.002412 15 C -0.040063 0.002172 -0.007663 -0.040062 0.002172 -0.007663 16 H -0.001121 -0.000048 0.001524 -0.001121 -0.000048 0.001524 7 8 9 10 11 12 1 C 0.552865 -0.053272 0.148781 -0.009392 -0.023416 -0.021657 2 H -0.028095 -0.007270 -0.009392 -0.000788 -0.002091 0.000565 3 H -0.033089 0.005619 -0.023416 -0.002091 0.002412 -0.000150 4 C 0.552866 -0.053272 -0.021657 0.000565 -0.000150 0.148781 5 H -0.028095 -0.007270 0.000565 -0.000002 -0.000044 -0.009392 6 H -0.033089 0.005619 -0.000150 -0.000044 0.000066 -0.023416 7 C 4.831593 0.377856 -0.040062 0.002172 -0.007663 -0.040063 8 H 0.377856 0.616932 -0.001121 -0.000048 0.001524 -0.001121 9 C -0.040062 -0.001121 5.092111 0.359563 0.375396 -0.047609 10 H 0.002172 -0.000048 0.359563 0.577363 -0.041723 0.005478 11 H -0.007663 0.001524 0.375396 -0.041723 0.575623 -0.008052 12 C -0.040063 -0.001121 -0.047609 0.005478 -0.008052 5.092116 13 H 0.002173 -0.000048 0.005478 -0.000204 -0.000122 0.359563 14 H -0.007663 0.001524 -0.008052 -0.000122 0.004809 0.375395 15 C -0.055274 -0.000547 0.552866 -0.028095 -0.033089 0.552865 16 H -0.000547 0.000027 -0.053272 -0.007270 0.005619 -0.053272 13 14 15 16 1 C 0.000565 -0.000150 -0.040063 -0.001121 2 H -0.000002 -0.000044 0.002172 -0.000048 3 H -0.000044 0.000066 -0.007663 0.001524 4 C -0.009391 -0.023416 -0.040062 -0.001121 5 H -0.000788 -0.002091 0.002172 -0.000048 6 H -0.002091 0.002412 -0.007663 0.001524 7 C 0.002173 -0.007663 -0.055274 -0.000547 8 H -0.000048 0.001524 -0.000547 0.000027 9 C 0.005478 -0.008052 0.552866 -0.053272 10 H -0.000204 -0.000122 -0.028095 -0.007270 11 H -0.000122 0.004809 -0.033089 0.005619 12 C 0.359563 0.375395 0.552865 -0.053272 13 H 0.577363 -0.041723 -0.028095 -0.007270 14 H -0.041723 0.575624 -0.033089 0.005619 15 C -0.028095 -0.033089 4.831591 0.377856 16 H -0.007270 0.005619 0.377856 0.616932 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150900 4 C -0.330029 5 H 0.144637 6 H 0.150901 7 C -0.045885 8 H 0.114868 9 C -0.330028 10 H 0.144637 11 H 0.150901 12 C -0.330030 13 H 0.144637 14 H 0.150900 15 C -0.045884 16 H 0.114868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C -0.034491 7 C 0.068983 9 C -0.034491 12 C -0.034493 15 C 0.068984 APT charges: 1 1 C 0.126312 2 H -0.001758 3 H -0.029319 4 C 0.126310 5 H -0.001757 6 H -0.029318 7 C -0.199719 8 H 0.009248 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C 0.126310 13 H -0.001758 14 H -0.029319 15 C -0.199717 16 H 0.009248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C 0.095236 7 C -0.190471 9 C 0.095236 12 C 0.095234 15 C -0.190469 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0002 XZ= 1.6705 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0002 XZ= 1.6705 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8185 ZZZZ= -91.2956 XXXY= 0.0014 XXXZ= 10.2055 YYYX= 0.0003 YYYZ= -0.0003 ZZZX= 1.4145 ZZZY= -0.0001 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276302774D+02 E-N=-1.003390407901D+03 KE= 2.321956819163D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5417 -0.0009 -0.0006 -0.0003 21.9490 27.2869 Low frequencies --- 39.7424 194.5202 267.9550 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403709 1.9449239 0.4004774 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 -- -565.5417 194.5202 267.9219 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 3 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 4 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 5 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 6 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 7 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 8 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 9 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 10 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 11 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 12 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 13 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 14 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 15 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 16 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 4 5 6 A A A Frequencies -- 375.6194 387.7266 439.3756 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 2 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 3 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 4 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 5 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 6 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 7 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 8 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 13 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 14 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 15 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 16 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 7 8 9 A A A Frequencies -- 486.9946 518.3572 780.3124 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 2 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 3 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 4 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 5 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 6 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 7 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 8 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 12 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 13 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 14 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 15 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 16 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 10 11 12 A A A Frequencies -- 791.4944 828.5334 882.7142 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3940 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 2 1 0.33 0.03 -0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 3 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 4 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 5 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 6 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 7 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 8 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 9 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 13 1 0.33 0.03 -0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 14 1 -0.11 0.04 0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 15 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 16 1 0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 13 14 15 A A A Frequencies -- 940.5682 988.7871 990.0045 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 0.01 -0.04 0.03 2 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 0.20 -0.07 -0.18 3 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 -0.25 0.07 0.05 4 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 0.01 0.04 0.03 5 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 0.20 0.07 -0.18 6 1 0.20 0.29 -0.08 -0.06 0.10 0.01 -0.25 -0.07 0.05 7 6 0.00 -0.03 0.00 -0.09 0.00 0.01 0.03 0.00 -0.05 8 1 0.00 0.19 0.00 0.33 0.00 -0.16 -0.43 0.00 0.14 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 0.01 0.04 0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 0.20 0.07 -0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 -0.25 -0.07 0.05 12 6 0.01 0.00 0.07 -0.03 -0.10 0.03 0.01 -0.04 0.03 13 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 0.20 -0.07 -0.18 14 1 -0.20 0.29 0.08 0.06 0.10 -0.01 -0.25 0.07 0.05 15 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 16 1 0.00 0.19 0.00 -0.33 0.00 0.16 -0.43 0.00 0.14 16 17 18 A A A Frequencies -- 1002.1475 1036.7439 1053.3962 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 2 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 3 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 4 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 5 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 6 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 8 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 13 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 14 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 16 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 19 20 21 A A A Frequencies -- 1056.0499 1127.1715 1127.5232 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 2 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 3 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 4 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 5 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 6 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 7 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 8 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 13 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 14 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 15 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 16 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 22 23 24 A A A Frequencies -- 1160.8312 1260.0142 1271.6597 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 3 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 4 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 5 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 6 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 7 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 8 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 13 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 14 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 15 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 16 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 25 26 27 A A A Frequencies -- 1297.1173 1301.6504 1439.5454 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 2 1 0.05 -0.02 -0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 3 1 -0.09 -0.20 -0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 4 6 0.03 -0.04 0.05 0.05 -0.04 0.07 0.02 0.01 0.02 5 1 -0.05 -0.02 0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 6 1 0.09 -0.20 0.04 0.09 -0.38 0.05 0.03 0.17 0.02 7 6 0.00 0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 8 1 0.00 0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 9 6 -0.03 0.04 -0.05 0.05 -0.04 0.07 0.02 0.01 0.02 10 1 0.05 0.02 -0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 11 1 -0.09 0.20 -0.04 0.09 -0.38 0.05 0.03 0.17 0.02 12 6 0.03 0.04 0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 13 1 -0.05 0.02 0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 14 1 0.09 0.20 0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 15 6 0.00 -0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 16 1 0.00 -0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 28 29 30 A A A Frequencies -- 1472.5581 1549.5199 1550.5118 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 2 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 3 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 4 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 5 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 6 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 7 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 8 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 9 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 10 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 11 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 12 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 13 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 14 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 15 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 16 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 31 32 33 A A A Frequencies -- 1556.0682 1609.5379 3127.8592 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 2 1 0.01 -0.07 -0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 3 1 0.11 -0.33 0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 4 6 0.01 0.08 -0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 5 1 -0.01 -0.07 0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 6 1 -0.11 -0.33 -0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 7 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 8 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 9 6 0.01 0.08 -0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 -0.01 -0.07 0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 -0.11 -0.33 -0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 -0.01 0.08 0.03 0.03 0.13 0.03 0.00 0.03 0.02 13 1 0.01 -0.07 -0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 14 1 0.11 -0.33 0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 15 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 16 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3128.8998 3132.0619 3132.6030 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3027 52.7669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 2 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 3 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 4 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 5 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 6 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 7 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 9 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 10 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 11 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 13 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 14 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 15 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 16 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 37 38 39 A A A Frequencies -- 3143.6696 3144.9469 3196.3840 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.01 0.03 -0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 3 1 0.03 0.01 0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 4 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 -0.01 -0.03 -0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 6 1 0.03 -0.01 0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 7 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 8 1 -0.24 0.00 -0.60 0.23 0.00 0.57 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 0.04 10 1 -0.01 -0.03 -0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 11 1 0.03 -0.01 0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 12 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 13 1 -0.01 0.03 -0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 14 1 0.03 0.01 0.19 0.03 0.02 0.22 0.05 0.03 0.34 15 6 0.02 0.00 0.05 0.02 0.00 0.05 0.00 0.00 0.00 16 1 -0.24 0.00 -0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.7013 3200.5135 3202.7410 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 2 1 0.11 -0.30 0.14 0.11 -0.29 0.14 0.11 -0.28 0.13 3 1 0.05 0.03 0.34 0.05 0.03 0.35 0.05 0.03 0.35 4 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 5 1 0.11 0.30 0.14 -0.11 -0.30 -0.14 0.11 0.28 0.13 6 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 0.05 -0.03 0.35 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 0.16 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 10 1 -0.11 -0.30 -0.14 0.11 0.30 0.14 0.11 0.28 0.13 11 1 -0.05 0.03 -0.34 0.05 -0.03 0.36 0.05 -0.03 0.35 12 6 0.01 -0.02 0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 13 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 0.11 -0.28 0.13 14 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 0.05 0.03 0.35 15 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 399.74111 443.32667 733.85755 X 0.99990 0.00002 0.01409 Y -0.00002 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883413D-52 -52.053836 -119.858387 Total V=0 0.193277D+14 13.286179 30.592559 Vib (Bot) 0.234133D-64 -64.630537 -148.817311 Vib (Bot) 1 0.102718D+01 0.011648 0.026820 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325596 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404898 -0.932311 Vib (Bot) 6 0.341360D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512246D+01 0.709478 1.633635 Vib (V=0) 1 0.164241D+01 0.215482 0.496166 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000624 0.000024208 0.000014450 2 1 0.000002556 -0.000005922 -0.000001155 3 1 -0.000003854 -0.000000199 -0.000007650 4 6 0.000002756 -0.000025809 0.000013925 5 1 0.000002014 0.000006120 -0.000000915 6 1 -0.000004595 0.000000542 -0.000007292 7 6 -0.000016268 0.000000629 -0.000034560 8 1 0.000005177 0.000000216 0.000007367 9 6 -0.000002630 0.000025736 -0.000013794 10 1 -0.000002019 -0.000006172 0.000000836 11 1 0.000004605 -0.000000525 0.000007273 12 6 -0.000000390 -0.000023991 -0.000014314 13 1 -0.000002583 0.000005840 0.000001145 14 1 0.000003790 0.000000179 0.000007612 15 6 0.000016017 -0.000000633 0.000034506 16 1 -0.000005199 -0.000000218 -0.000007435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034560 RMS 0.000011936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022810 RMS 0.000005443 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R8 R15 R3 R12 1 -0.56421 0.56421 -0.11339 0.11339 0.11339 R7 D33 D16 D1 D39 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R7 2.65978 0.00002 0.00000 0.00005 0.00005 2.65983 R8 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R16 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A9 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A10 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A11 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A16 1.78702 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A22 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A23 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A26 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A27 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A28 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A29 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A30 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 D1 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D2 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D3 -0.72307 0.00000 0.00000 0.00005 0.00005 -0.72301 D4 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D6 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D8 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D12 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D16 -3.09931 0.00000 0.00000 -0.00002 -0.00002 -3.09933 D17 -0.39480 0.00000 0.00000 0.00005 0.00005 -0.39475 D18 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72301 D19 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D20 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D23 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D26 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D27 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D30 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09931 0.00000 0.00000 0.00002 0.00002 3.09933 D34 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39475 D35 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D36 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D39 -3.09933 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D40 -0.39482 0.00000 0.00000 0.00007 0.00007 -0.39475 D41 0.72307 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.724413D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4075 -DE/DX = 0.0 ! ! R8 R(4,12) 1.9675 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,15) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4075 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.2536 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3895 -DE/DX = 0.0 ! ! A4 A(3,1,7) 117.9643 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7504 -DE/DX = 0.0 ! ! A6 A(7,1,9) 103.6342 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.4945 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.2538 -DE/DX = 0.0 ! ! A9 A(5,4,12) 102.389 -DE/DX = 0.0 ! ! A10 A(6,4,7) 117.9648 -DE/DX = 0.0 ! ! A11 A(6,4,12) 97.7499 -DE/DX = 0.0 ! ! A12 A(7,4,12) 103.634 -DE/DX = 0.0 ! ! A13 A(1,7,4) 119.9524 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.6356 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.6353 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.389 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7499 -DE/DX = 0.0 ! ! A18 A(1,9,15) 103.634 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,15) 118.2538 -DE/DX = 0.0 ! ! A21 A(11,9,15) 117.9648 -DE/DX = 0.0 ! ! A22 A(4,12,13) 102.3895 -DE/DX = 0.0 ! ! A23 A(4,12,14) 97.7504 -DE/DX = 0.0 ! ! A24 A(4,12,15) 103.6342 -DE/DX = 0.0 ! ! A25 A(13,12,14) 112.4944 -DE/DX = 0.0 ! ! A26 A(13,12,15) 118.2536 -DE/DX = 0.0 ! ! A27 A(14,12,15) 117.9643 -DE/DX = 0.0 ! ! A28 A(9,15,12) 119.9524 -DE/DX = 0.0 ! ! A29 A(9,15,16) 117.6353 -DE/DX = 0.0 ! ! A30 A(12,15,16) 117.6356 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 177.5783 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 22.6214 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -41.4286 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 163.6144 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 65.1834 -DE/DX = 0.0 ! ! D6 D(9,1,7,8) -89.7736 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9705 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,9,15) -177.5253 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1944 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3591 -DE/DX = 0.0 ! ! D12 D(3,1,9,15) 67.3098 -DE/DX = 0.0 ! ! D13 D(7,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D14 D(7,1,9,11) 67.3101 -DE/DX = 0.0 ! ! D15 D(7,1,9,15) -54.021 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -177.5776 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) -22.6206 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) 41.4282 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) -163.6148 -DE/DX = 0.0 ! ! D20 D(12,4,7,1) -65.1832 -DE/DX = 0.0 ! ! D21 D(12,4,7,8) 89.7737 -DE/DX = 0.0 ! ! D22 D(5,4,12,13) -58.9706 -DE/DX = 0.0 ! ! D23 D(5,4,12,14) 56.1943 -DE/DX = 0.0 ! ! D24 D(5,4,12,15) 177.5252 -DE/DX = 0.0 ! ! D25 D(6,4,12,13) 56.1941 -DE/DX = 0.0 ! ! D26 D(6,4,12,14) 171.359 -DE/DX = 0.0 ! ! D27 D(6,4,12,15) -67.3101 -DE/DX = 0.0 ! ! D28 D(7,4,12,13) 177.5252 -DE/DX = 0.0 ! ! D29 D(7,4,12,14) -67.3099 -DE/DX = 0.0 ! ! D30 D(7,4,12,15) 54.021 -DE/DX = 0.0 ! ! D31 D(1,9,15,12) 65.1833 -DE/DX = 0.0 ! ! D32 D(1,9,15,16) -89.7737 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) 177.5776 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 22.6206 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) -41.4282 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 163.6149 -DE/DX = 0.0 ! ! D37 D(4,12,15,9) -65.1833 -DE/DX = 0.0 ! ! D38 D(4,12,15,16) 89.7736 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.5783 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -22.6214 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 41.4287 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -163.6144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\23-Oct-201 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\Title Card Required\\0,1\C,-0.9481843517,1.2218104178,0.246946929 \H,-1.302897691,2.1496727504,-0.2014891365\H,-0.820103585,1.3025627788 ,1.3249580158\C,-0.9564113741,-1.2154457199,0.2467819035\H,-1.31736901 22,-2.1408337881,-0.2017844392\H,-0.8288690555,-1.2972125182,1.3247799 093\C,-1.429345084,0.0048268696,-0.2712059286\H,-1.813301876,0.0061892 05,-1.2919163402\C,0.9563902584,1.2154183953,-0.2468046005\H,1.3173474 436,2.1408066711,0.2017617076\H,0.8288477084,1.2971848338,-1.324802533 \C,0.9481639341,-1.2218376707,-0.2469691348\H,1.3028776553,-2.14969951 61,0.2014675622\H,0.8200837441,-1.3025905594,-1.3249802365\C,1.4293243 697,-0.0048538154,0.2711835552\H,1.8132809958,-0.0062160539,1.29189402 67\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.556983\RMSD=8.851e-09\R MSF=1.194e-05\ZeroPoint=0.1420537\Thermal=0.1479743\Dipole=0.0000032,0 .0000024,0.0000006\DipoleDeriv=0.2133699,-0.0469329,0.0463468,-0.13711 91,0.0528585,-0.065462,-0.0785285,0.0785363,0.1127066,0.0587472,0.1221 772,-0.0109466,0.0575823,-0.0826602,0.0348103,-0.0187249,0.0308657,0.0 186399,0.0098176,0.010122,-0.0265101,0.028858,0.0118545,0.0131361,0.01 9387,-0.0425534,-0.1096286,0.2145984,0.0458308,0.0467961,0.1360386,0.0 516287,0.0651388,-0.0790379,-0.0780115,0.1127036,0.0575301,-0.1231177, -0.0111984,-0.058525,-0.0814322,-0.0347491,-0.0189418,-0.0307531,0.018 6312,0.0095564,-0.0101015,-0.0266018,-0.0288452,0.0121133,-0.0129396,0 .0196696,0.0424378,-0.1096228,-0.6960227,0.0024241,0.0211696,0.0024064 ,0.0232073,-0.0000745,0.292092,-0.0009888,0.0736576,0.1324037,-0.00040 22,-0.0390557,-0.0003961,0.0124296,0.0001401,-0.1359155,0.0004672,-0.1 17088,0.2145979,0.0458316,0.0467958,0.1360395,0.0516305,0.0651386,-0.0 790384,-0.0780115,0.1127052,0.0575299,-0.1231181,-0.0111985,-0.0585252 ,-0.0814331,-0.0347492,-0.018942,-0.0307535,0.0186308,0.0095563,-0.010 1014,-0.0266017,-0.0288453,0.012113,-0.0129397,0.0196697,0.042438,-0.1 096236,0.2133672,-0.046933,0.0463462,-0.1371195,0.0528572,-0.0654625,- 0.0785285,0.0785355,0.112706,0.0587472,0.1221774,-0.0109466,0.0575822, -0.0826599,0.0348103,-0.0187249,0.0308657,0.0186399,0.0098179,0.010122 2,-0.0265098,0.028858,0.0118546,0.0131361,0.0193868,-0.0425534,-0.1096 283,-0.6960204,0.0024236,0.0211703,0.0024065,0.023209,-0.0000737,0.292 0934,-0.0009883,0.0736592,0.1324034,-0.0004021,-0.0390558,-0.000396,0. 0124292,0.0001401,-0.1359161,0.0004672,-0.1170888\Polar=72.7695416,0.0 101512,75.899273,6.1672566,-0.0192705,53.3253532\PG=C01 [X(C6H10)]\NIm ag=1\\0.11664654,-0.03832454,0.67252280,0.13854855,0.01917008,0.605795 67,-0.06167413,0.08649655,-0.04598477,0.06828502,0.07510602,-0.2534675 1,0.09724419,-0.08239587,0.27065204,-0.04655755,0.09699256,-0.10405696 ,0.04626334,-0.10610706,0.10398245,-0.02740070,0.00606855,-0.03425186, -0.00098966,-0.00153557,-0.01039440,0.04682265,-0.00224774,-0.05785960 ,-0.01451201,0.00217622,0.00388606,0.02637020,0.00316468,0.05519908,-0 .04366626,-0.01806840,-0.32848955,-0.00102024,-0.00179665,-0.00988854, 0.04264631,0.01973894,0.34661208,0.05173404,0.02045670,0.00888133,0.00 018186,-0.00343297,-0.00054040,-0.00746160,-0.00070608,0.00169041,0.11 718706,-0.02116257,-0.05260784,0.00592514,-0.00090858,-0.00383026,-0.0 0277139,0.00415007,0.00131537,0.00004722,0.04204980,0.67198905,0.00883 824,-0.00599393,0.01243154,-0.00338562,-0.00350725,0.00054972,0.000615 64,-0.00060960,0.00080439,0.13842438,-0.02009714,0.60579166,0.00021105 ,0.00088170,-0.00336176,0.00037573,0.00056470,-0.00028820,-0.00006985, -0.00030501,-0.00056844,-0.06277189,-0.08777478,-0.04665134,0.06940496 ,0.00340581,-0.00386017,0.00352939,-0.00057613,-0.00132121,-0.00074067 ,-0.00002287,0.00018958,-0.00001388,-0.07638461,-0.25234232,-0.0969527 2,0.08374559,0.26950230,-0.00052126,0.00277437,0.00055056,-0.00028327, 0.00074232,0.00073515,-0.00007534,0.00058043,0.00045300,-0.04722106,-0 .09669741,-0.10408424,0.04698922,0.10581589,0.10401217,-0.00748446,-0. 00409076,0.00061913,-0.00006762,0.00002462,-0.00007925,0.00143905,-0.0 0001261,0.00068230,-0.02742817,-0.00626872,-0.03415678,-0.00099379,0.0 0156997,-0.01057171,0.04678095,0.00076523,0.00133813,0.00060551,0.0003 0682,0.00018742,-0.00057996,0.00000020,-0.00039158,-0.00076615,0.00204 879,-0.05783717,0.01478097,-0.00214326,0.00389359,-0.02629751,-0.00311 411,0.05524685,0.00169020,-0.00005850,0.00080445,-0.00056829,0.0000176 7,0.00045292,0.00068740,0.00076139,0.00010008,-0.04354545,0.01840074,- 0.32848523,-0.00100847,0.00180539,-0.00989190,0.04251399,-0.02006706,0 .34660677,-0.07336473,-0.07495433,-0.05292806,0.00646192,0.01256346,0. 00601823,-0.00394549,-0.00364010,-0.00135290,-0.07275056,0.07359637,-0 .05234177,0.00648974,-0.01273480,0.00607553,-0.00385190,0.00367831,-0. 00136759,0.27690305,-0.01742592,-0.27518316,-0.08527165,-0.01686413,-0 .01880840,-0.00877382,-0.01019662,0.00177875,0.00225462,0.01606697,-0. 27582437,0.08560985,0.01669238,-0.01883548,0.00872964,0.01023671,0.001 68166,-0.00224404,0.00125692,0.65366389,-0.04776986,-0.09278545,-0.142 29640,0.00659719,0.01392981,0.00632487,-0.01603421,-0.02853083,-0.0090 3014,-0.04714074,0.09308901,-0.14227247,0.00650535,-0.01397745,0.00632 418,-0.01583982,0.02863962,-0.00902629,0.20518570,-0.00068742,0.572348 27,-0.00075927,0.00036210,-0.01038094,-0.00331482,-0.00039601,0.001834 44,0.00448734,-0.00089426,-0.00124914,-0.00070580,-0.00034527,-0.01018 443,-0.00331621,0.00042669,0.00183259,0.00451493,0.00083553,-0.0012376 2,-0.06780006,0.00004020,-0.09071954,0.06562106,-0.00828118,0.00156994 ,-0.02909333,0.00063265,0.00127219,0.00027454,-0.00324891,-0.00421258, -0.00168939,0.00829712,0.00151249,0.02916440,-0.00060195,0.00127359,-0 .00028677,0.00319040,-0.00424066,0.00169705,0.00004085,-0.05763865,0.0 0032132,-0.00002563,0.06017834,-0.00332280,0.00115273,-0.00992625,0.00 189143,-0.00006029,0.00048549,-0.00307957,-0.00222122,0.00107146,-0.00 332953,-0.00112872,-0.00992263,0.00189174,0.00004765,0.00048546,-0.003 06407,0.00224124,0.00107201,-0.10168440,0.00035846,-0.29041562,0.11029 013,-0.00038843,0.30659964,0.09775083,0.04153143,-0.00486061,-0.011182 46,-0.00088847,0.00571766,-0.01632008,0.00181328,0.00402322,-0.0479890 7,0.02674431,-0.00421142,0.00197537,0.00041123,-0.00185182,0.00457098, 0.00003565,-0.00159017,-0.02726041,-0.07783303,-0.00492218,0.00046993, -0.00021012,0.00047631,0.11718690,-0.04248321,-0.04346661,0.00119523,0 .01196864,0.00068050,-0.00519340,0.00600115,-0.00067886,-0.00164242,0. 02674430,-0.01633518,0.00031251,-0.00146200,0.00061197,0.00093426,-0.0 0312228,0.00019728,0.00100881,-0.00100234,0.02632609,0.00672897,0.0000 1935,0.00028981,-0.00011137,0.04204976,0.67198918,-0.00487430,-0.00116 375,-0.03328316,-0.00476281,0.00026894,0.00162000,0.01733984,-0.000211 12,-0.00356728,-0.00421142,0.00031250,-0.00017044,-0.00022466,-0.00004 854,0.00005591,-0.00012497,-0.00003768,0.00027284,-0.00388092,-0.00151 231,0.00055984,-0.00041909,-0.00000262,-0.00030054,0.13842449,-0.02009 718,0.60579216,-0.01125697,-0.01188753,-0.00476614,0.00060056,0.000235 29,-0.00064923,0.00127790,-0.00040224,0.00002804,0.00197537,-0.0014620 1,-0.00022465,-0.00027575,0.00004247,0.00006225,-0.00030827,0.00003447 ,0.00011337,-0.00135846,0.00218221,0.00198272,0.00001582,0.00019791,-0 .00005445,-0.06277184,-0.08777467,-0.04665127,0.06940496,0.00096813,0. 00075396,-0.00023696,-0.00023750,0.00025922,0.00003259,-0.00020382,-0. 00000408,0.00037437,0.00041124,0.00061197,-0.00004854,0.00004247,-0.00 000779,0.00000704,-0.00002891,-0.00004571,-0.00003466,-0.00039877,-0.0 0009552,0.00038714,0.00001751,0.00002806,0.00000540,-0.07638447,-0.252 34238,-0.09695264,0.08374547,0.26950244,0.00575275,0.00515458,0.001620 68,-0.00064946,-0.00002818,0.00004214,-0.00044806,0.00030819,0.0003118 9,-0.00185182,0.00093426,0.00005591,0.00006224,0.00000704,-0.00004436, 0.00024800,0.00000567,-0.00010784,0.00063148,-0.00181978,-0.00068090,0 .00003018,0.00007728,0.00021810,-0.04722099,-0.09669737,-0.10408431,0. 04698915,0.10581585,0.10401223,-0.01637228,-0.00589770,0.01734018,0.00 128192,0.00019522,-0.00045009,-0.00271991,-0.00017618,0.00040632,0.004 57098,-0.00312228,-0.00012497,-0.00030827,-0.00002891,0.00024800,-0.00 057966,0.00002401,0.00011490,0.00121174,0.00769379,0.00276954,0.000006 45,-0.00022345,-0.00040762,-0.02742818,-0.00626874,-0.03415684,-0.0009 9380,0.00156997,-0.01057172,0.04678101,-0.00170788,-0.00062703,0.00009 448,0.00039355,-0.00000800,-0.00030519,0.00019508,0.00008991,0.0002110 9,0.00003565,0.00019728,-0.00003768,0.00003447,-0.00004570,0.00000567, 0.00002401,0.00001696,-0.00006490,-0.00156796,0.00040610,0.00171728,0. 00021555,0.00009225,-0.00017740,0.00204877,-0.05783724,0.01478087,-0.0 0214326,0.00389359,-0.02629758,-0.00311411,0.05524690,0.00403420,0.001 61571,-0.00356722,0.00002557,-0.00037461,0.00031179,0.00040491,-0.0002 1386,0.00029026,-0.00159017,0.00100882,0.00027284,0.00011337,-0.000034 66,-0.00010784,0.00011490,-0.00006490,-0.00004335,-0.00078581,-0.00239 115,0.00105609,0.00051885,0.00014201,0.00015458,-0.04354552,0.01840069 ,-0.32848534,-0.00100846,0.00180542,-0.00989191,0.04251407,-0.02006698 ,0.34660695,-0.04834849,-0.02652756,-0.00421700,0.00198239,-0.00042024 ,-0.00185816,0.00459155,-0.00006505,-0.00159688,0.09775059,-0.04248306 ,-0.00487428,-0.01125690,0.00096812,0.00575271,-0.01637225,-0.00170788 ,0.00403421,-0.02672651,0.07819174,-0.00495689,0.00047121,0.00020882,0 .00047708,0.05173410,-0.02116249,0.00883823,0.00021107,0.00340582,-0.0 0052127,-0.00748447,0.00076522,0.00169022,0.11664656,-0.02652757,-0.01 597558,-0.00028618,0.00145283,0.00060508,-0.00092169,0.00309263,0.0001 7681,-0.00099804,0.04153140,-0.04346655,-0.00116374,-0.01188748,0.0007 5397,0.00515456,-0.00589770,-0.00062703,0.00161571,0.00136040,0.025792 23,-0.00669225,-0.00002053,0.00028853,0.00010822,0.02045673,-0.0526078 9,-0.00599394,0.00088171,-0.00386018,0.00277437,-0.00409076,0.00133814 ,-0.00005849,-0.03832487,0.67252242,-0.00421704,-0.00028621,-0.0001705 0,-0.00022415,0.00005013,0.00005580,-0.00012430,0.00003850,0.00027271, -0.00486054,0.00119520,-0.03328312,-0.00476613,-0.00023695,0.00162068, 0.01734011,0.00009448,-0.00356719,-0.00387053,0.00154199,0.00055916,-0 .00041906,0.00000552,-0.00030052,0.00888136,0.00592516,0.01243155,-0.0 0336177,0.00352940,0.00055057,0.00061914,0.00060551,0.00080446,0.13854 834,0.01916993,0.60579582,0.00198237,0.00145281,-0.00022416,-0.0002763 4,-0.00004067,0.00006220,-0.00030830,-0.00003272,0.00011360,-0.0111823 9,0.01196858,-0.00476280,0.00060056,-0.00023750,-0.00064946,0.00128192 ,0.00039355,0.00002557,-0.00137046,-0.00217382,0.00197979,0.00001436,- 0.00019781,-0.00005451,0.00018189,-0.00090859,-0.00338562,0.00037573,- 0.00057613,-0.00028326,-0.00006762,0.00030682,-0.00056829,-0.06167421, 0.08649666,-0.04598487,0.06828503,-0.00042024,0.00060508,0.00005013,-0 .00004067,-0.00000723,-0.00000745,0.00003065,-0.00004568,0.00003390,-0 .00088847,0.00068052,0.00026893,0.00023529,0.00025921,-0.00002819,0.00 019522,-0.00000800,-0.00037461,0.00040727,-0.00008375,-0.00040041,-0.0 0001742,0.00002952,-0.00000506,-0.00343297,-0.00383027,-0.00350725,0.0 0056470,-0.00132121,0.00074232,0.00002462,0.00018742,0.00001767,0.0751 0609,-0.25346731,0.09724429,-0.08239594,0.27065188,-0.00185816,-0.0009 2168,0.00005580,0.00006220,-0.00000745,-0.00004437,0.00024797,-0.00000 733,-0.00010783,0.00571764,-0.00519339,0.00162000,-0.00064922,0.000032 59,0.00004214,-0.00045009,-0.00030519,0.00031179,0.00064378,0.00181557 ,-0.00068071,0.00002966,-0.00007750,0.00021809,-0.00054040,-0.00277139 ,0.00054973,-0.00028819,-0.00074067,0.00073515,-0.00007925,-0.00057996 ,0.00045292,-0.04655763,0.09699268,-0.10405710,0.04626343,-0.10610716, 0.10398257,0.00459156,0.00309264,-0.00012430,-0.00030830,0.00003065,0. 00024797,-0.00057995,-0.00002000,0.00011533,-0.01632004,0.00600114,0.0 1733979,0.00127790,-0.00020382,-0.00044805,-0.00271990,0.00019508,0.00 040491,0.00117060,-0.00769928,0.00275669,0.00000647,0.00022407,-0.0004 0637,-0.00746162,0.00415006,0.00061564,-0.00006985,-0.00002287,-0.0000 7534,0.00143905,0.00000020,0.00068740,-0.02740066,0.00606858,-0.034251 66,-0.00098965,-0.00153558,-0.01039439,0.04682253,-0.00006506,0.000176 80,0.00003850,-0.00003272,-0.00004568,-0.00000733,-0.00002000,0.000017 24,0.00006413,0.00181328,-0.00067885,-0.00021112,-0.00040224,-0.000004 08,0.00030819,-0.00017618,0.00008991,-0.00021385,0.00156286,0.00044739 ,-0.00173594,-0.00021506,0.00009219,0.00018013,-0.00070607,0.00131537, -0.00060961,-0.00030501,0.00018958,0.00058044,-0.00001261,-0.00039158, 0.00076139,-0.00224772,-0.05785959,-0.01451213,0.00217620,0.00388608,0 .02637016,0.00316469,0.05519906,-0.00159688,-0.00099803,0.00027271,0.0 0011360,0.00003390,-0.00010783,0.00011533,0.00006413,-0.00004333,0.004 02319,-0.00164241,-0.00356725,0.00002804,0.00037437,0.00031188,0.00040 632,0.00021108,0.00029026,-0.00076948,0.00239616,0.00105621,0.00051784 ,-0.00014552,0.00015459,0.00169041,0.00004722,0.00080439,-0.00056844,- 0.00001388,0.00045300,0.00068230,-0.00076614,0.00010008,-0.04366609,-0 .01806853,-0.32848962,-0.00102024,-0.00179666,-0.00988853,0.04264618,0 .01973911,0.34661213,-0.02672656,0.00136047,-0.00387053,-0.00137045,0. 00040727,0.00064379,0.00117059,0.00156287,-0.00076948,-0.02726031,-0.0 0100236,-0.00388092,-0.00135846,-0.00039877,0.00063148,0.00121174,-0.0 0156796,-0.00078581,-0.01453678,-0.00016405,0.00025166,0.00072829,-0.0 0000411,0.00017507,-0.07275053,0.07359635,-0.05234185,0.00648976,-0.01 273484,0.00607553,-0.00385192,0.00367833,-0.00136759,-0.07336475,-0.07 495414,-0.05292792,0.00646194,0.01256347,0.00601821,-0.00394548,-0.003 64010,-0.00135292,0.27690302,0.07819189,0.02579226,0.00154195,-0.00217 385,-0.00008375,0.00181558,-0.00769929,0.00044739,0.00239618,-0.077833 01,0.02632606,-0.00151232,0.00218220,-0.00009552,-0.00181978,0.0076937 8,0.00040610,-0.00239114,-0.00016405,-0.06313997,-0.00000552,-0.000004 07,-0.00048683,-0.00000065,0.01606681,-0.27582430,0.08560985,0.0166924 5,-0.01883554,0.00872970,0.01023671,0.00168168,-0.00224411,-0.01742575 ,-0.27518295,-0.08527146,-0.01686411,-0.01880845,-0.00877382,-0.010196 64,0.00177875,0.00225459,0.00125672,0.65366379,-0.00495693,-0.00669227 ,0.00055915,0.00197979,-0.00040041,-0.00068072,0.00275672,-0.00173595, 0.00105621,-0.00492214,0.00672894,0.00055985,0.00198271,0.00038714,-0. 00068090,0.00276953,0.00171728,0.00105609,0.00025168,-0.00000548,0.005 75076,-0.00064540,0.00000212,0.00042315,-0.04714081,0.09308903,-0.1422 7267,0.00650535,-0.01397752,0.00632420,-0.01583988,0.02863970,-0.00902 633,-0.04776980,-0.09278535,-0.14229643,0.00659719,0.01392984,0.006324 88,-0.01603421,-0.02853084,-0.00903015,0.20518566,-0.00068750,0.572348 57,0.00047120,-0.00002053,-0.00041906,0.00001436,-0.00001742,0.0000296 6,0.00000647,-0.00021506,0.00051784,0.00046993,0.00001935,-0.00041908, 0.00001582,0.00001751,0.00003018,0.00000645,0.00021556,0.00051884,0.00 072830,-0.00000406,-0.00064540,-0.00043968,0.00000131,0.00020154,-0.00 070579,-0.00034528,-0.01018447,-0.00331622,0.00042669,0.00183260,0.004 51494,0.00083554,-0.00123763,-0.00075925,0.00036211,-0.01038096,-0.003 31482,-0.00039601,0.00183444,0.00448735,-0.00089426,-0.00124914,-0.067 80011,0.00004020,-0.09071946,0.06562107,0.00020882,0.00028853,0.000005 52,-0.00019781,0.00002952,-0.00007750,0.00022407,0.00009219,-0.0001455 2,-0.00021011,0.00028981,-0.00000262,0.00019791,0.00002806,0.00007728, -0.00022345,0.00009225,0.00014201,-0.00000411,-0.00048682,0.00000212,0 .00000131,-0.00004821,-0.00000068,0.00829715,0.00151250,0.02916448,-0. 00060195,0.00127360,-0.00028678,0.00319041,-0.00424067,0.00169706,-0.0 0828120,0.00156991,-0.02909338,0.00063265,0.00127219,0.00027454,-0.003 24891,-0.00421258,-0.00168939,0.00004084,-0.05763873,0.00032127,-0.000 02563,0.06017845,0.00047709,0.00010821,-0.00030053,-0.00005451,-0.0000 0506,0.00021809,-0.00040638,0.00018013,0.00015459,0.00047632,-0.000111 37,-0.00030054,-0.00005445,0.00000540,0.00021810,-0.00040762,-0.000177 40,0.00015458,0.00017507,-0.00000065,0.00042315,0.00020154,-0.00000068 ,-0.00001699,-0.00332953,-0.00112876,-0.00992267,0.00189175,0.00004765 ,0.00048546,-0.00306408,0.00224125,0.00107201,-0.00332280,0.00115276,- 0.00992626,0.00189144,-0.00006029,0.00048548,-0.00307957,-0.00222123,0 .00107146,-0.10168437,0.00035844,-0.29041565,0.11029010,-0.00038841,0. 30659972\\-0.00000062,-0.00002421,-0.00001445,-0.00000256,0.00000592,0 .00000116,0.00000385,0.00000020,0.00000765,-0.00000276,0.00002581,-0.0 0001393,-0.00000201,-0.00000612,0.00000091,0.00000460,-0.00000054,0.00 000729,0.00001627,-0.00000063,0.00003456,-0.00000518,-0.00000022,-0.00 000737,0.00000263,-0.00002574,0.00001379,0.00000202,0.00000617,-0.0000 0084,-0.00000461,0.00000053,-0.00000727,0.00000039,0.00002399,0.000014 31,0.00000258,-0.00000584,-0.00000115,-0.00000379,-0.00000018,-0.00000 761,-0.00001602,0.00000063,-0.00003451,0.00000520,0.00000022,0.0000074 3\\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 5 minutes 43.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 10:33:18 2013.