Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_boat_631G.chk Default route: MaxDisk=10GB ------------------------------------------------------- # 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 -1.07014 -1.20645 0.17845 H -1.09598 -1.28086 1.2498 H -1.27642 -2.12403 -0.34003 C -1.38979 -0.00019 -0.41394 H -1.5669 -0.00027 -1.47564 C -1.0703 1.20632 0.17823 H -1.2765 2.12371 -0.34061 H -1.09638 1.28104 1.24955 C 1.07 1.20648 0.17848 H 1.09592 1.28107 1.24981 H 1.27601 2.124 -0.34022 C 1.38991 0.00015 -0.41381 H 1.56733 0.00032 -1.47546 C 1.07033 -1.20634 0.17823 H 1.09614 -1.28113 1.24955 H 1.27669 -2.12371 -0.34058 Add virtual bond connecting atoms C9 and C6 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1405 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.1921 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.1403 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.1923 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6887 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8561 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.3845 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6445 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.0739 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3739 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 88.6157 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.4526 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.6891 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.4476 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 119.6403 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.8571 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 103.3785 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.6921 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 101.0696 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 91.3842 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 88.6158 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 91.3899 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 101.0602 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 103.3835 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 114.6918 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8567 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.6403 calculate D2E/DX2 analytically ! ! A24 A(8,10,9) 88.61 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.4457 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 121.6918 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.451 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 103.3819 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 91.3702 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 101.0789 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.8595 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 119.6414 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.6888 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 88.6296 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 102.85 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -106.1207 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) -0.0101 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -166.9904 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 34.3932 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -17.4123 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -176.0287 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) 93.8395 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) -64.7769 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -120.1096 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 0.0206 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 115.5152 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 124.3932 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -115.4766 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 0.018 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) 0.0199 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 120.1501 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -124.3553 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) 0.0201 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 176.0125 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -34.4079 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,9) 64.7648 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 17.3951 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 166.9746 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) -93.8527 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,10) 106.1123 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,10) -102.8591 calculate D2E/DX2 analytically ! ! D28 D(9,6,8,10) -0.0035 calculate D2E/DX2 analytically ! ! D29 D(4,6,9,10) -120.124 calculate D2E/DX2 analytically ! ! D30 D(4,6,9,11) 124.376 calculate D2E/DX2 analytically ! ! D31 D(4,6,9,12) 0.0093 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,10) 115.5073 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 0.0073 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -124.3595 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 0.0072 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -115.4929 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,12) 120.1404 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,9) 0.007 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,8) -0.0035 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,8) 102.8444 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,8) -106.1284 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,13) 93.854 calculate D2E/DX2 analytically ! ! D43 D(6,9,12,14) -64.7606 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) -166.9635 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 34.4219 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -17.3855 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -176.0001 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,1) 64.7454 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) -34.4136 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 176.0075 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,1) -93.8682 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) 166.9729 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) 17.394 calculate D2E/DX2 analytically ! ! D54 D(1,14,15,2) -0.0101 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,2) 106.102 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,2) -102.8689 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070141 -1.206450 0.178451 2 1 0 -1.095980 -1.280858 1.249800 3 1 0 -1.276421 -2.124031 -0.340032 4 6 0 -1.389785 -0.000189 -0.413943 5 1 0 -1.566900 -0.000267 -1.475637 6 6 0 -1.070299 1.206323 0.178233 7 1 0 -1.276504 2.123712 -0.340614 8 1 0 -1.096377 1.281038 1.249548 9 6 0 1.069995 1.206484 0.178478 10 1 0 1.095924 1.281069 1.249809 11 1 0 1.276008 2.123997 -0.340221 12 6 0 1.389914 0.000145 -0.413806 13 1 0 1.567330 0.000318 -1.475455 14 6 0 1.070332 -1.206335 0.178226 15 1 0 1.096136 -1.281126 1.249550 16 1 0 1.276693 -2.123712 -0.340578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073932 1.808609 0.000000 4 C 1.381365 2.120018 2.128149 0.000000 5 H 2.106574 3.047899 2.425768 1.076366 0.000000 6 C 2.412773 2.708318 3.376736 1.381454 2.106599 7 H 3.376684 3.762061 4.247743 2.128184 2.425674 8 H 2.708419 2.561896 3.762137 2.120102 3.047912 9 C 3.225280 3.467859 4.106927 2.803130 3.338497 10 H 3.468054 3.371634 4.444133 3.253989 4.020014 11 H 4.106740 4.443819 4.955869 3.409407 3.726096 12 C 2.803303 3.253955 3.409825 2.779699 3.141693 13 H 3.338854 4.020155 3.726790 3.141868 3.134230 14 C 2.140473 2.418002 2.572549 2.803146 3.338391 15 H 2.417765 2.192116 2.977631 3.253892 4.019826 16 H 2.572623 2.978134 2.553114 3.409522 3.726043 6 7 8 9 10 6 C 0.000000 7 H 1.073930 0.000000 8 H 1.074234 1.808635 0.000000 9 C 2.140294 2.572318 2.417833 0.000000 10 H 2.417930 2.977903 2.192301 1.074237 0.000000 11 H 2.572174 2.552512 2.977609 1.073927 1.808633 12 C 2.803217 3.409498 3.254086 1.381449 2.120097 13 H 3.338595 3.726132 4.020102 2.106578 3.047886 14 C 3.225402 4.106829 3.468340 2.412819 2.708528 15 H 3.468222 4.444206 3.372210 2.708520 2.562195 16 H 4.106905 4.955747 4.444354 3.376736 3.762252 11 12 13 14 15 11 H 0.000000 12 C 2.128177 0.000000 13 H 2.425621 1.076371 0.000000 14 C 3.376715 1.381386 2.106580 0.000000 15 H 3.762258 2.120074 3.047913 1.074241 0.000000 16 H 4.247709 2.128133 2.425679 1.073929 1.808607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070140 -1.206451 0.178451 2 1 0 -1.095979 -1.280859 1.249800 3 1 0 -1.276419 -2.124033 -0.340032 4 6 0 -1.389785 -0.000191 -0.413943 5 1 0 -1.566900 -0.000269 -1.475637 6 6 0 -1.070301 1.206322 0.178233 7 1 0 -1.276507 2.123710 -0.340614 8 1 0 -1.096379 1.281037 1.249548 9 6 0 1.069993 1.206485 0.178478 10 1 0 1.095922 1.281070 1.249809 11 1 0 1.276005 2.123998 -0.340221 12 6 0 1.389914 0.000146 -0.413806 13 1 0 1.567330 0.000320 -1.475455 14 6 0 1.070333 -1.206334 0.178226 15 1 0 1.096137 -1.281125 1.249550 16 1 0 1.276695 -2.123711 -0.340578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348997 3.7580246 2.3798731 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 228.8245195514 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= 2.71D-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=19626819. 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) = -234.540474144 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0087 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= 9.49D-02 1.39D-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= 1.12D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.65D-05 1.67D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 248 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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75962 -0.69097 -0.63896 Alpha occ. eigenvalues -- -0.56782 -0.52635 -0.48257 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38163 -0.37373 -0.35305 -0.34428 Alpha occ. eigenvalues -- -0.33461 -0.23458 -0.20697 Alpha virt. eigenvalues -- 0.00101 0.02212 0.09752 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14513 0.14697 0.17900 0.18953 0.19804 Alpha virt. eigenvalues -- 0.20295 0.23939 0.24200 0.26940 0.33068 Alpha virt. eigenvalues -- 0.36952 0.41464 0.48178 0.50548 0.54228 Alpha virt. eigenvalues -- 0.55706 0.55977 0.57932 0.61232 0.62065 Alpha virt. eigenvalues -- 0.64048 0.64995 0.67848 0.72201 0.74152 Alpha virt. eigenvalues -- 0.78734 0.80568 0.84662 0.86294 0.88312 Alpha virt. eigenvalues -- 0.88544 0.89229 0.90482 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95245 0.96984 0.99363 1.02556 1.13137 Alpha virt. eigenvalues -- 1.15343 1.22150 1.24553 1.29281 1.42461 Alpha virt. eigenvalues -- 1.52187 1.55504 1.56340 1.63358 1.66395 Alpha virt. eigenvalues -- 1.73484 1.77626 1.82343 1.86832 1.91867 Alpha virt. eigenvalues -- 1.97187 2.03272 2.05908 2.07535 2.10039 Alpha virt. eigenvalues -- 2.10193 2.17865 2.19788 2.27063 2.27207 Alpha virt. eigenvalues -- 2.32437 2.33692 2.38867 2.52134 2.53130 Alpha virt. eigenvalues -- 2.59511 2.61005 2.77421 2.82978 2.87301 Alpha virt. eigenvalues -- 2.92569 4.14228 4.27746 4.31841 4.40354 Alpha virt. eigenvalues -- 4.43182 4.54728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096455 0.372689 0.366583 0.575973 -0.056221 -0.041924 2 H 0.372689 0.574906 -0.042049 -0.035288 0.006188 -0.009746 3 H 0.366583 -0.042049 0.567288 -0.025941 -0.007526 0.005721 4 C 0.575973 -0.035288 -0.025941 4.717801 0.380608 0.575861 5 H -0.056221 0.006188 -0.007526 0.380608 0.619690 -0.056222 6 C -0.041924 -0.009746 0.005721 0.575861 -0.056222 5.096511 7 H 0.005720 -0.000053 -0.000240 -0.025943 -0.007526 0.366583 8 H -0.009744 0.005329 -0.000054 -0.035278 0.006186 0.372685 9 C -0.025115 0.001410 0.000256 -0.029050 0.000436 0.108850 10 H 0.001409 -0.000226 -0.000011 -0.001678 -0.000072 -0.014680 11 H 0.000256 -0.000011 -0.000002 0.000407 0.000077 -0.008856 12 C -0.029041 -0.001677 0.000406 -0.050034 -0.001399 -0.029046 13 H 0.000435 -0.000072 0.000077 -0.001401 -0.000457 0.000436 14 C 0.108759 -0.014677 -0.008843 -0.029035 0.000434 -0.025116 15 H -0.014681 -0.005131 0.001112 -0.001679 -0.000072 0.001409 16 H -0.008842 0.001113 -0.002161 0.000406 0.000077 0.000256 7 8 9 10 11 12 1 C 0.005720 -0.009744 -0.025115 0.001409 0.000256 -0.029041 2 H -0.000053 0.005329 0.001410 -0.000226 -0.000011 -0.001677 3 H -0.000240 -0.000054 0.000256 -0.000011 -0.000002 0.000406 4 C -0.025943 -0.035278 -0.029050 -0.001678 0.000407 -0.050034 5 H -0.007526 0.006186 0.000436 -0.000072 0.000077 -0.001399 6 C 0.366583 0.372685 0.108850 -0.014680 -0.008856 -0.029046 7 H 0.567291 -0.042042 -0.008852 0.001113 -0.002164 0.000406 8 H -0.042042 0.574877 -0.014679 -0.005132 0.001113 -0.001675 9 C -0.008852 -0.014679 5.096491 0.372687 0.366582 0.575868 10 H 0.001113 -0.005132 0.372687 0.574881 -0.042042 -0.035280 11 H -0.002164 0.001113 0.366582 -0.042042 0.567294 -0.025942 12 C 0.000406 -0.001675 0.575868 -0.035280 -0.025942 4.717840 13 H 0.000077 -0.000072 -0.056226 0.006187 -0.007528 0.380609 14 C 0.000256 0.001408 -0.041930 -0.009740 0.005720 0.575962 15 H -0.000011 -0.000225 -0.009741 0.005327 -0.000054 -0.035283 16 H -0.000002 -0.000011 0.005721 -0.000054 -0.000240 -0.025941 13 14 15 16 1 C 0.000435 0.108759 -0.014681 -0.008842 2 H -0.000072 -0.014677 -0.005131 0.001113 3 H 0.000077 -0.008843 0.001112 -0.002161 4 C -0.001401 -0.029035 -0.001679 0.000406 5 H -0.000457 0.000434 -0.000072 0.000077 6 C 0.000436 -0.025116 0.001409 0.000256 7 H 0.000077 0.000256 -0.000011 -0.000002 8 H -0.000072 0.001408 -0.000225 -0.000011 9 C -0.056226 -0.041930 -0.009741 0.005721 10 H 0.006187 -0.009740 0.005327 -0.000054 11 H -0.007528 0.005720 -0.000054 -0.000240 12 C 0.380609 0.575962 -0.035283 -0.025941 13 H 0.619705 -0.056220 0.006187 -0.007528 14 C -0.056220 5.096461 0.372686 0.366582 15 H 0.006187 0.372686 0.574898 -0.042048 16 H -0.007528 0.366582 -0.042048 0.567295 Mulliken charges: 1 1 C -0.342708 2 H 0.147296 3 H 0.145383 4 C -0.015731 5 H 0.115798 6 C -0.342721 7 H 0.145385 8 H 0.147313 9 C -0.342707 10 H 0.147310 11 H 0.145388 12 C -0.015773 13 H 0.115790 14 C -0.342705 15 H 0.147306 16 H 0.145377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050029 4 C 0.100067 6 C -0.050023 9 C -0.050009 12 C 0.100017 14 C -0.050023 APT charges: 1 1 C -0.861290 2 H 0.377696 3 H 0.496261 4 C -0.425304 5 H 0.400003 6 C -0.861253 7 H 0.496188 8 H 0.377742 9 C -0.861285 10 H 0.377757 11 H 0.496160 12 C -0.425343 13 H 0.400049 14 C -0.861334 15 H 0.377729 16 H 0.496223 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012668 4 C -0.025301 6 C 0.012678 9 C 0.012631 12 C -0.025294 14 C 0.012618 Electronic spatial extent (au): = 585.6001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6459 YY= -35.5364 ZZ= -35.4734 XY= -0.0005 XZ= -0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7607 YY= 2.3488 ZZ= 2.4118 XY= -0.0005 XZ= -0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0005 ZZZ= 1.1655 XYY= -0.0010 XXY= -0.0011 XXZ= -2.1670 XZZ= -0.0002 YZZ= 0.0007 YYZ= -1.5958 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4316 YYYY= -311.9844 ZZZZ= -93.7839 XXXY= -0.0032 XXXZ= -0.0034 YYYX= 0.0002 YYYZ= -0.0016 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -115.8721 XXZZ= -75.5444 YYZZ= -68.7226 XXYZ= 0.0010 YYXZ= -0.0001 ZZXY= -0.0009 N-N= 2.288245195514D+02 E-N=-1.000068839418D+03 KE= 2.325254092822D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.758 -0.004 133.424 -0.001 -0.005 79.726 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 0.002437090 -0.002126205 -0.001142606 2 1 -0.000746984 -0.001040237 0.008944712 3 1 -0.002854373 -0.008255844 -0.003799091 4 6 -0.009519523 0.000037349 0.002230034 5 1 -0.001047958 -0.000004635 -0.010229850 6 6 0.002477330 0.002085441 -0.001159166 7 1 -0.002865903 0.008256524 -0.003795411 8 1 -0.000756928 0.001044645 0.008947377 9 6 -0.002470067 0.002093922 -0.001155540 10 1 0.000745248 0.001043762 0.008946904 11 1 0.002874334 0.008258499 -0.003792257 12 6 0.009506620 0.000022664 0.002220082 13 1 0.001042981 -0.000003384 -0.010228312 14 6 -0.002432433 -0.002113210 -0.001129353 15 1 0.000750422 -0.001041524 0.008942688 16 1 0.002860143 -0.008257767 -0.003800210 ------------------------------------------------------------------- Cartesian Forces: Max 0.010229850 RMS 0.004871891 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012914358 RMS 0.003910480 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03077 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02729 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05428 Eigenvalues --- 0.05974 0.06113 0.06817 0.07170 0.09799 Eigenvalues --- 0.12173 0.12378 0.17195 0.32738 0.33748 Eigenvalues --- 0.37601 0.37982 0.38531 0.38735 0.38800 Eigenvalues --- 0.38821 0.38841 0.39090 0.40212 0.42255 Eigenvalues --- 0.46043 0.54895 Eigenvectors required to have negative eigenvalues: R10 R4 D26 D2 D41 1 -0.50988 0.50979 0.15709 0.15708 -0.15705 D55 D44 D24 D52 D4 1 -0.15704 0.11664 -0.11662 0.11659 -0.11651 RFO step: Lambda0=3.665354246D-09 Lambda=-4.85430726D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559464 RMS(Int)= 0.00011362 Iteration 2 RMS(Cart)= 0.00009376 RMS(Int)= 0.00004831 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00898 0.00000 0.02279 0.02279 2.05281 R2 2.02944 0.00944 0.00000 0.02368 0.02368 2.05311 R3 2.61040 0.01291 0.00000 0.02251 0.02251 2.63291 R4 4.04491 0.00528 0.00000 0.08649 0.08659 4.13150 R5 4.14250 0.00117 0.00000 0.04030 0.04021 4.18271 R6 2.03404 0.01026 0.00000 0.02641 0.02641 2.06045 R7 2.61057 0.01288 0.00000 0.02235 0.02235 2.63292 R8 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03001 0.00899 0.00000 0.02280 0.02280 2.05281 R10 4.04457 0.00527 0.00000 0.08686 0.08696 4.13153 R11 4.14285 0.00116 0.00000 0.04011 0.04001 4.18286 R12 2.03001 0.00899 0.00000 0.02279 0.02280 2.05281 R13 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R14 2.61056 0.01289 0.00000 0.02235 0.02236 2.63292 R15 2.03405 0.01026 0.00000 0.02640 0.02640 2.06045 R16 2.61044 0.01291 0.00000 0.02248 0.02248 2.63292 R17 2.03002 0.00898 0.00000 0.02278 0.02279 2.05281 R18 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 A1 2.00170 -0.00028 0.00000 -0.00543 -0.00539 1.99630 A2 2.07443 0.00008 0.00000 0.00019 0.00018 2.07461 A3 1.59496 -0.00112 0.00000 -0.01173 -0.01165 1.58331 A4 2.08819 -0.00008 0.00000 0.00015 0.00005 2.08824 A5 1.76407 0.00085 0.00000 0.01484 0.01480 1.77887 A6 1.80422 0.00073 0.00000 0.00574 0.00566 1.80987 A7 1.54664 0.00112 0.00000 0.01173 0.01165 1.55828 A8 2.04993 -0.00030 0.00000 -0.00487 -0.00486 2.04507 A9 2.12388 0.00026 0.00000 0.00685 0.00681 2.13068 A10 2.04985 -0.00029 0.00000 -0.00479 -0.00478 2.04507 A11 2.08812 -0.00008 0.00000 0.00019 0.00010 2.08821 A12 2.07445 0.00008 0.00000 0.00021 0.00020 2.07465 A13 1.80430 0.00074 0.00000 0.00567 0.00558 1.80988 A14 2.00175 -0.00029 0.00000 -0.00549 -0.00545 1.99631 A15 1.76400 0.00086 0.00000 0.01492 0.01488 1.77888 A16 1.59496 -0.00112 0.00000 -0.01176 -0.01168 1.58328 A17 1.54664 0.00112 0.00000 0.01176 0.01168 1.55831 A18 1.59506 -0.00112 0.00000 -0.01182 -0.01174 1.58332 A19 1.76383 0.00086 0.00000 0.01503 0.01499 1.77882 A20 1.80438 0.00074 0.00000 0.00559 0.00550 1.80989 A21 2.00175 -0.00029 0.00000 -0.00548 -0.00544 1.99631 A22 2.07444 0.00008 0.00000 0.00021 0.00021 2.07465 A23 2.08812 -0.00008 0.00000 0.00019 0.00010 2.08822 A24 1.54654 0.00112 0.00000 0.01182 0.01174 1.55827 A25 2.04981 -0.00029 0.00000 -0.00477 -0.00477 2.04505 A26 2.12392 0.00026 0.00000 0.00684 0.00680 2.13072 A27 2.04991 -0.00030 0.00000 -0.00486 -0.00485 2.04505 A28 1.80435 0.00073 0.00000 0.00563 0.00555 1.80990 A29 1.59471 -0.00112 0.00000 -0.01157 -0.01148 1.58323 A30 1.76416 0.00086 0.00000 0.01482 0.01478 1.77894 A31 2.07449 0.00008 0.00000 0.00018 0.00018 2.07467 A32 2.08814 -0.00008 0.00000 0.00015 0.00006 2.08819 A33 2.00170 -0.00028 0.00000 -0.00545 -0.00541 1.99629 A34 1.54688 0.00112 0.00000 0.01157 0.01149 1.55837 D1 1.79507 0.00038 0.00000 0.01019 0.01024 1.80531 D2 -1.85216 -0.00021 0.00000 0.00019 0.00023 -1.85193 D3 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00012 D4 -2.91453 -0.00025 0.00000 -0.00426 -0.00425 -2.91878 D5 0.60027 0.00082 0.00000 0.00531 0.00534 0.60561 D6 -0.30390 -0.00092 0.00000 -0.01639 -0.01637 -0.32027 D7 -3.07228 0.00014 0.00000 -0.00682 -0.00679 -3.07907 D8 1.63781 0.00062 0.00000 0.00620 0.00617 1.64398 D9 -1.13057 0.00169 0.00000 0.01577 0.01576 -1.11481 D10 -2.09631 0.00012 0.00000 0.00211 0.00213 -2.09418 D11 0.00036 0.00000 0.00000 -0.00011 -0.00011 0.00025 D12 2.01612 -0.00045 0.00000 -0.00656 -0.00663 2.00949 D13 2.17107 0.00056 0.00000 0.00858 0.00867 2.17974 D14 -2.01545 0.00044 0.00000 0.00636 0.00643 -2.00902 D15 0.00031 0.00000 0.00000 -0.00009 -0.00009 0.00022 D16 0.00035 0.00000 0.00000 -0.00013 -0.00013 0.00021 D17 2.09701 -0.00012 0.00000 -0.00235 -0.00238 2.09464 D18 -2.17041 -0.00057 0.00000 -0.00881 -0.00890 -2.17930 D19 0.00035 0.00000 0.00000 -0.00010 -0.00010 0.00025 D20 3.07200 -0.00014 0.00000 0.00693 0.00690 3.07890 D21 -0.60053 -0.00082 0.00000 -0.00520 -0.00522 -0.60576 D22 1.13036 -0.00168 0.00000 -0.01572 -0.01571 1.11465 D23 0.30360 0.00093 0.00000 0.01651 0.01650 0.32010 D24 2.91426 0.00024 0.00000 0.00439 0.00438 2.91863 D25 -1.63804 -0.00062 0.00000 -0.00614 -0.00611 -1.64415 D26 1.85201 0.00022 0.00000 -0.00023 -0.00027 1.85174 D27 -1.79523 -0.00038 0.00000 -0.01021 -0.01026 -1.80549 D28 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D29 -2.09656 0.00012 0.00000 0.00224 0.00226 -2.09430 D30 2.17077 0.00057 0.00000 0.00876 0.00884 2.17962 D31 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D32 2.01598 -0.00045 0.00000 -0.00653 -0.00660 2.00939 D33 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00011 D34 -2.17048 -0.00057 0.00000 -0.00880 -0.00889 -2.17937 D35 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D36 -2.01573 0.00045 0.00000 0.00651 0.00658 -2.00915 D37 2.09685 -0.00012 0.00000 -0.00227 -0.00230 2.09455 D38 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D39 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D40 1.79497 0.00038 0.00000 0.01031 0.01035 1.80533 D41 -1.85229 -0.00022 0.00000 0.00036 0.00040 -1.85189 D42 1.63806 0.00062 0.00000 0.00604 0.00601 1.64407 D43 -1.13028 0.00168 0.00000 0.01558 0.01557 -1.11471 D44 -2.91406 -0.00025 0.00000 -0.00460 -0.00459 -2.91865 D45 0.60077 0.00081 0.00000 0.00494 0.00497 0.60574 D46 -0.30343 -0.00093 0.00000 -0.01669 -0.01668 -0.32011 D47 -3.07178 0.00013 0.00000 -0.00715 -0.00712 -3.07890 D48 1.13002 -0.00168 0.00000 -0.01548 -0.01547 1.11455 D49 -0.60063 -0.00082 0.00000 -0.00515 -0.00518 -0.60581 D50 3.07191 -0.00014 0.00000 0.00701 0.00698 3.07889 D51 -1.63831 -0.00062 0.00000 -0.00595 -0.00592 -1.64423 D52 2.91423 0.00024 0.00000 0.00437 0.00436 2.91859 D53 0.30358 0.00092 0.00000 0.01653 0.01652 0.32010 D54 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00012 D55 1.85183 0.00021 0.00000 -0.00011 -0.00015 1.85168 D56 -1.79540 -0.00038 0.00000 -0.01014 -0.01019 -1.80559 Item Value Threshold Converged? Maximum Force 0.012914 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.081361 0.001800 NO RMS Displacement 0.025605 0.001200 NO Predicted change in Energy=-2.504620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093038 -1.219127 0.176656 2 1 0 -1.106577 -1.299189 1.259917 3 1 0 -1.317440 -2.145724 -0.344362 4 6 0 -1.423080 -0.000155 -0.411898 5 1 0 -1.609954 -0.000252 -1.486106 6 6 0 -1.093296 1.218981 0.176475 7 1 0 -1.317763 2.145432 -0.344775 8 1 0 -1.106972 1.299279 1.259716 9 6 0 1.093015 1.219156 0.176697 10 1 0 1.106503 1.299325 1.259951 11 1 0 1.317380 2.145712 -0.344408 12 6 0 1.423125 0.000155 -0.411768 13 1 0 1.610148 0.000240 -1.485951 14 6 0 1.093256 -1.218982 0.176554 15 1 0 1.106815 -1.299313 1.259794 16 1 0 1.317804 -2.145420 -0.344684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086301 0.000000 3 H 1.086461 1.826142 0.000000 4 C 1.393274 2.140707 2.149229 0.000000 5 H 2.125472 3.079167 2.447896 1.090342 0.000000 6 C 2.438108 2.741387 3.412148 1.393282 2.125474 7 H 3.412132 3.805923 4.291156 2.149219 2.447850 8 H 2.741456 2.598468 3.805970 2.140735 3.079173 9 C 3.274760 3.514773 4.171835 2.857253 3.399693 10 H 3.514841 3.413209 4.507513 3.298865 4.075397 11 H 4.171782 4.507413 5.035742 3.481296 3.804986 12 C 2.857265 3.298820 3.481384 2.846205 3.217728 13 H 3.399755 4.075402 3.805149 3.217773 3.220102 14 C 2.186295 2.453442 2.634703 2.857230 3.399572 15 H 2.453360 2.213392 3.027662 3.298899 4.075336 16 H 2.634763 3.027949 2.635243 3.481253 3.804781 6 7 8 9 10 6 C 0.000000 7 H 1.086461 0.000000 8 H 1.086299 1.826143 0.000000 9 C 2.186311 2.634724 2.453425 0.000000 10 H 2.453464 3.027888 2.213475 1.086300 0.000000 11 H 2.634674 2.635143 3.027729 1.086461 1.826145 12 C 2.857261 3.481259 3.298935 1.393279 2.140733 13 H 3.399647 3.804838 4.075406 2.125460 3.079165 14 C 3.274855 4.171820 3.515094 2.438138 2.741495 15 H 3.515093 4.507714 3.413728 2.741528 2.598639 16 H 4.171835 5.035635 4.507726 3.412146 3.806018 11 12 13 14 15 11 H 0.000000 12 C 2.149217 0.000000 13 H 2.447832 1.090343 0.000000 14 C 3.412155 1.393280 2.125465 0.000000 15 H 3.806048 2.140744 3.079172 1.086299 0.000000 16 H 4.291132 2.149206 2.447818 1.086461 1.826133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093040 -1.219128 0.176973 2 1 0 -1.106579 -1.299190 1.260235 3 1 0 -1.317445 -2.145724 -0.344044 4 6 0 -1.423076 -0.000155 -0.411580 5 1 0 -1.609951 -0.000250 -1.485788 6 6 0 -1.093287 1.218981 0.176793 7 1 0 -1.317750 2.145432 -0.344458 8 1 0 -1.106963 1.299278 1.260033 9 6 0 1.093024 1.219146 0.177015 10 1 0 1.106512 1.299315 1.260268 11 1 0 1.317393 2.145701 -0.344091 12 6 0 1.423128 0.000143 -0.411450 13 1 0 1.610152 0.000228 -1.485634 14 6 0 1.093255 -1.218992 0.176872 15 1 0 1.106813 -1.299324 1.260111 16 1 0 1.317798 -2.145432 -0.344366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493010 3.6094597 2.2990344 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 225.7120090165 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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000003 Ang= 0.00 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=19626819. 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) = -234.543054458 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.000282577 -0.000038599 -0.000235422 2 1 -0.000186230 -0.000056038 0.000388469 3 1 -0.000270820 -0.000374521 -0.000109815 4 6 -0.000818481 0.000004561 0.000435588 5 1 0.000021960 -0.000000440 -0.000522973 6 6 -0.000280473 0.000034197 -0.000238303 7 1 -0.000273067 0.000375075 -0.000108048 8 1 -0.000185433 0.000054656 0.000389225 9 6 0.000282499 0.000035270 -0.000237153 10 1 0.000183551 0.000054902 0.000388954 11 1 0.000274842 0.000375037 -0.000107544 12 6 0.000817012 0.000002524 0.000431862 13 1 -0.000024285 -0.000000398 -0.000523152 14 6 0.000283336 -0.000037404 -0.000232461 15 1 0.000186506 -0.000053423 0.000389236 16 1 0.000271659 -0.000375399 -0.000108462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818481 RMS 0.000305161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865559 RMS 0.000220441 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03077 0.00197 0.00563 0.00816 0.01046 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02734 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05414 Eigenvalues --- 0.05974 0.06090 0.06816 0.06961 0.09799 Eigenvalues --- 0.12172 0.12377 0.17159 0.32738 0.33747 Eigenvalues --- 0.37600 0.37851 0.38529 0.38735 0.38800 Eigenvalues --- 0.38806 0.38821 0.38880 0.40212 0.42250 Eigenvalues --- 0.46040 0.54611 Eigenvectors required to have negative eigenvalues: R10 R4 D26 D2 D41 1 -0.51174 0.51163 0.15639 0.15638 -0.15635 D55 D44 D24 D52 D4 1 -0.15634 0.11657 -0.11655 0.11651 -0.11645 RFO step: Lambda0=2.169783103D-11 Lambda=-6.45689189D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503877 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R2 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R3 2.63291 0.00052 0.00000 0.00017 0.00017 2.63307 R4 4.13150 0.00086 0.00000 0.03073 0.03073 4.16223 R5 4.18271 0.00027 0.00000 0.01958 0.01958 4.20229 R6 2.06045 0.00051 0.00000 0.00153 0.00153 2.06197 R7 2.63292 0.00052 0.00000 0.00015 0.00015 2.63308 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R10 4.13153 0.00087 0.00000 0.03070 0.03070 4.16223 R11 4.18286 0.00027 0.00000 0.01944 0.01944 4.20230 R12 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R13 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R14 2.63292 0.00052 0.00000 0.00016 0.00016 2.63307 R15 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R16 2.63292 0.00052 0.00000 0.00016 0.00016 2.63308 R17 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R18 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 A1 1.99630 -0.00002 0.00000 0.00051 0.00050 1.99681 A2 2.07461 0.00000 0.00000 0.00097 0.00096 2.07557 A3 1.58331 -0.00015 0.00000 -0.00276 -0.00276 1.58055 A4 2.08824 -0.00002 0.00000 0.00112 0.00112 2.08936 A5 1.77887 0.00013 0.00000 0.00055 0.00055 1.77943 A6 1.80987 0.00010 0.00000 -0.00281 -0.00281 1.80706 A7 1.55828 0.00015 0.00000 0.00276 0.00276 1.56104 A8 2.04507 -0.00002 0.00000 -0.00057 -0.00058 2.04449 A9 2.13068 0.00001 0.00000 0.00289 0.00289 2.13357 A10 2.04507 -0.00002 0.00000 -0.00057 -0.00057 2.04449 A11 2.08821 -0.00002 0.00000 0.00115 0.00115 2.08936 A12 2.07465 0.00000 0.00000 0.00094 0.00093 2.07558 A13 1.80988 0.00010 0.00000 -0.00281 -0.00281 1.80707 A14 1.99631 -0.00002 0.00000 0.00050 0.00050 1.99680 A15 1.77888 0.00013 0.00000 0.00055 0.00055 1.77943 A16 1.58328 -0.00015 0.00000 -0.00273 -0.00273 1.58055 A17 1.55831 0.00015 0.00000 0.00273 0.00273 1.56104 A18 1.58332 -0.00015 0.00000 -0.00276 -0.00276 1.58056 A19 1.77882 0.00013 0.00000 0.00060 0.00060 1.77942 A20 1.80989 0.00010 0.00000 -0.00282 -0.00282 1.80707 A21 1.99631 -0.00002 0.00000 0.00050 0.00050 1.99681 A22 2.07465 0.00000 0.00000 0.00094 0.00093 2.07557 A23 2.08822 -0.00002 0.00000 0.00115 0.00115 2.08936 A24 1.55827 0.00015 0.00000 0.00277 0.00276 1.56104 A25 2.04505 -0.00002 0.00000 -0.00055 -0.00055 2.04449 A26 2.13072 0.00001 0.00000 0.00285 0.00285 2.13357 A27 2.04505 -0.00002 0.00000 -0.00056 -0.00056 2.04449 A28 1.80990 0.00009 0.00000 -0.00284 -0.00283 1.80707 A29 1.58323 -0.00015 0.00000 -0.00269 -0.00269 1.58054 A30 1.77894 0.00013 0.00000 0.00050 0.00050 1.77944 A31 2.07467 0.00000 0.00000 0.00092 0.00091 2.07558 A32 2.08819 -0.00002 0.00000 0.00117 0.00116 2.08936 A33 1.99629 -0.00002 0.00000 0.00052 0.00052 1.99680 A34 1.55837 0.00015 0.00000 0.00269 0.00269 1.56105 D1 1.80531 0.00007 0.00000 -0.00052 -0.00052 1.80480 D2 -1.85193 -0.00002 0.00000 0.00478 0.00477 -1.84715 D3 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D4 -2.91878 -0.00004 0.00000 -0.00389 -0.00389 -2.92267 D5 0.60561 0.00009 0.00000 -0.00887 -0.00887 0.59674 D6 -0.32027 -0.00014 0.00000 0.00150 0.00150 -0.31878 D7 -3.07907 -0.00001 0.00000 -0.00348 -0.00348 -3.08255 D8 1.64398 0.00008 0.00000 0.00074 0.00074 1.64472 D9 -1.11481 0.00021 0.00000 -0.00424 -0.00424 -1.11906 D10 -2.09418 0.00003 0.00000 0.00005 0.00004 -2.09413 D11 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D12 2.00949 -0.00005 0.00000 -0.00026 -0.00027 2.00923 D13 2.17974 0.00007 0.00000 0.00012 0.00012 2.17986 D14 -2.00902 0.00004 0.00000 -0.00014 -0.00013 -2.00915 D15 0.00022 0.00000 0.00000 -0.00019 -0.00019 0.00003 D16 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00004 D17 2.09464 -0.00003 0.00000 -0.00043 -0.00043 2.09421 D18 -2.17930 -0.00007 0.00000 -0.00049 -0.00049 -2.17979 D19 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D20 3.07890 0.00001 0.00000 0.00363 0.00363 3.08253 D21 -0.60576 -0.00009 0.00000 0.00899 0.00899 -0.59677 D22 1.11465 -0.00021 0.00000 0.00438 0.00438 1.11903 D23 0.32010 0.00014 0.00000 -0.00135 -0.00135 0.31875 D24 2.91863 0.00004 0.00000 0.00401 0.00401 2.92264 D25 -1.64415 -0.00008 0.00000 -0.00060 -0.00060 -1.64475 D26 1.85174 0.00003 0.00000 -0.00462 -0.00462 1.84712 D27 -1.80549 -0.00007 0.00000 0.00065 0.00065 -1.80483 D28 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D29 -2.09430 0.00003 0.00000 0.00016 0.00015 -2.09414 D30 2.17962 0.00007 0.00000 0.00024 0.00024 2.17985 D31 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D32 2.00939 -0.00005 0.00000 -0.00017 -0.00017 2.00922 D33 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00003 D34 -2.17937 -0.00007 0.00000 -0.00043 -0.00043 -2.17980 D35 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D36 -2.00915 0.00005 0.00000 -0.00001 -0.00001 -2.00916 D37 2.09455 -0.00003 0.00000 -0.00035 -0.00035 2.09420 D38 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D39 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D40 1.80533 0.00007 0.00000 -0.00053 -0.00053 1.80479 D41 -1.85189 -0.00002 0.00000 0.00474 0.00474 -1.84715 D42 1.64407 0.00008 0.00000 0.00065 0.00065 1.64472 D43 -1.11471 0.00021 0.00000 -0.00433 -0.00433 -1.11905 D44 -2.91865 -0.00004 0.00000 -0.00401 -0.00401 -2.92266 D45 0.60574 0.00009 0.00000 -0.00899 -0.00899 0.59675 D46 -0.32011 -0.00014 0.00000 0.00135 0.00135 -0.31876 D47 -3.07890 -0.00002 0.00000 -0.00363 -0.00363 -3.08253 D48 1.11455 -0.00020 0.00000 0.00446 0.00446 1.11902 D49 -0.60581 -0.00009 0.00000 0.00904 0.00904 -0.59677 D50 3.07889 0.00001 0.00000 0.00364 0.00364 3.08253 D51 -1.64423 -0.00008 0.00000 -0.00052 -0.00052 -1.64475 D52 2.91859 0.00004 0.00000 0.00406 0.00406 2.92265 D53 0.32010 0.00014 0.00000 -0.00134 -0.00135 0.31876 D54 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D55 1.85168 0.00003 0.00000 -0.00457 -0.00457 1.84711 D56 -1.80559 -0.00007 0.00000 0.00075 0.00075 -1.80484 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.016732 0.001800 NO RMS Displacement 0.005041 0.001200 NO Predicted change in Energy=-3.239446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101172 -1.220191 0.176622 2 1 0 -1.111794 -1.300399 1.260493 3 1 0 -1.326223 -2.147161 -0.344635 4 6 0 -1.427421 -0.000137 -0.412011 5 1 0 -1.613632 -0.000182 -1.487154 6 6 0 -1.101405 1.220010 0.176561 7 1 0 -1.326617 2.146908 -0.344754 8 1 0 -1.112065 1.300281 1.260426 9 6 0 1.101151 1.220210 0.176669 10 1 0 1.111698 1.300451 1.260538 11 1 0 1.326231 2.147165 -0.344602 12 6 0 1.427447 0.000140 -0.411906 13 1 0 1.613739 0.000158 -1.487036 14 6 0 1.101386 -1.219994 0.176669 15 1 0 1.111961 -1.300242 1.260536 16 1 0 1.326640 -2.146903 -0.344609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086886 0.000000 3 H 1.087028 1.827408 0.000000 4 C 1.393363 2.141861 2.150463 0.000000 5 H 2.125839 3.080904 2.448974 1.091150 0.000000 6 C 2.440201 2.743625 3.414678 1.393363 2.125840 7 H 3.414677 3.808791 4.294069 2.150462 2.448969 8 H 2.743634 2.600680 3.808798 2.141864 3.080904 9 C 3.287215 3.524949 4.183669 2.868704 3.409943 10 H 3.524954 3.421744 4.517307 3.306973 4.082754 11 H 4.183664 4.517298 5.047449 3.492570 3.815667 12 C 2.868708 3.306972 3.492581 2.854868 3.225573 13 H 3.409948 4.082755 3.815682 3.225574 3.227370 14 C 2.202557 2.465624 2.650411 2.868703 3.409922 15 H 2.465611 2.223755 3.039504 3.306985 4.082746 16 H 2.650423 3.039552 2.652862 3.492563 3.815628 6 7 8 9 10 6 C 0.000000 7 H 1.087028 0.000000 8 H 1.086886 1.827407 0.000000 9 C 2.202556 2.650417 2.465617 0.000000 10 H 2.465624 3.039545 2.223763 1.086886 0.000000 11 H 2.650404 2.652848 3.039509 1.087028 1.827408 12 C 2.868705 3.492562 3.306990 1.393363 2.141862 13 H 3.409927 3.815630 4.082753 2.125838 3.080903 14 C 3.287234 4.183672 3.525008 2.440204 2.743633 15 H 3.525006 4.517352 3.421843 2.743641 2.600693 16 H 4.183673 5.047433 4.517355 3.414678 3.808798 11 12 13 14 15 11 H 0.000000 12 C 2.150463 0.000000 13 H 2.448970 1.091150 0.000000 14 C 3.414679 1.393364 2.125839 0.000000 15 H 3.808805 2.141866 3.080905 1.086886 0.000000 16 H 4.294068 2.150462 2.448966 1.087028 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101261 -1.220115 0.176952 2 1 0 -1.111888 -1.300322 1.260822 3 1 0 -1.326382 -2.147067 -0.344305 4 6 0 -1.427418 -0.000036 -0.411681 5 1 0 -1.613629 -0.000067 -1.486825 6 6 0 -1.101310 1.220086 0.176891 7 1 0 -1.326452 2.147001 -0.344425 8 1 0 -1.111964 1.300358 1.260756 9 6 0 1.101246 1.220120 0.176999 10 1 0 1.111799 1.300361 1.260867 11 1 0 1.326396 2.147058 -0.344272 12 6 0 1.427450 0.000026 -0.411576 13 1 0 1.613742 0.000030 -1.486706 14 6 0 1.101297 -1.220084 0.176999 15 1 0 1.111866 -1.300333 1.260866 16 1 0 1.326481 -2.147010 -0.344279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424740 3.5754293 2.2837160 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 225.2398006047 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000036 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543091729 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 -0.000096087 0.000013352 -0.000004861 2 1 -0.000029678 -0.000000441 -0.000019420 3 1 -0.000028757 0.000022500 0.000014490 4 6 -0.000122978 -0.000000019 0.000005917 5 1 0.000008128 -0.000000008 0.000012951 6 6 -0.000095779 -0.000013376 -0.000004500 7 1 -0.000028876 -0.000022516 0.000014580 8 1 -0.000029570 0.000000185 -0.000019323 9 6 0.000095876 -0.000012908 -0.000004595 10 1 0.000029481 0.000000422 -0.000019275 11 1 0.000029185 -0.000022564 0.000014654 12 6 0.000122462 -0.000000685 0.000005369 13 1 -0.000008178 -0.000000018 0.000012993 14 6 0.000096292 0.000013686 -0.000004293 15 1 0.000029794 -0.000000094 -0.000019207 16 1 0.000028684 0.000022485 0.000014520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122978 RMS 0.000040706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166484 RMS 0.000029456 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.03077 0.00197 0.00563 0.00751 0.01044 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02708 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05361 Eigenvalues --- 0.05974 0.06027 0.06716 0.06816 0.09799 Eigenvalues --- 0.12173 0.12378 0.17077 0.32737 0.33746 Eigenvalues --- 0.37600 0.37855 0.38527 0.38735 0.38800 Eigenvalues --- 0.38808 0.38821 0.38881 0.40212 0.42250 Eigenvalues --- 0.46039 0.54611 Eigenvectors required to have negative eigenvalues: R10 R4 D26 D2 D41 1 0.51157 -0.51148 -0.15662 -0.15661 0.15658 D55 D44 D24 D52 D4 1 0.15657 -0.11676 0.11674 -0.11670 0.11663 RFO step: Lambda0=1.175431280D-13 Lambda=-2.57451465D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118715 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R2 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R3 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R4 4.16223 0.00017 0.00000 0.00766 0.00766 4.16989 R5 4.20229 0.00005 0.00000 0.00410 0.00410 4.20638 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 2.63308 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R8 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 4.16223 0.00017 0.00000 0.00766 0.00766 4.16988 R11 4.20230 0.00005 0.00000 0.00408 0.00408 4.20638 R12 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R13 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R14 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R15 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R16 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R17 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R18 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A2 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A3 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A4 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A5 1.77943 0.00002 0.00000 0.00000 0.00000 1.77943 A6 1.80706 0.00003 0.00000 -0.00072 -0.00072 1.80634 A7 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A10 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A13 1.80707 0.00003 0.00000 -0.00072 -0.00072 1.80634 A14 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A15 1.77943 0.00002 0.00000 -0.00001 -0.00001 1.77943 A16 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A17 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A18 1.58056 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A19 1.77942 0.00002 0.00000 0.00001 0.00001 1.77943 A20 1.80707 0.00003 0.00000 -0.00072 -0.00072 1.80634 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.07557 0.00000 0.00000 0.00030 0.00030 2.07588 A23 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A24 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A25 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A26 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A27 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A28 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A29 1.58054 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A30 1.77944 0.00002 0.00000 -0.00001 -0.00001 1.77943 A31 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A32 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A33 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A34 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 D1 1.80480 0.00001 0.00000 -0.00035 -0.00035 1.80444 D2 -1.84715 -0.00002 0.00000 0.00131 0.00131 -1.84585 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 -2.92267 0.00000 0.00000 -0.00076 -0.00076 -2.92343 D5 0.59674 0.00002 0.00000 -0.00263 -0.00263 0.59411 D6 -0.31878 -0.00002 0.00000 0.00101 0.00101 -0.31776 D7 -3.08255 -0.00001 0.00000 -0.00086 -0.00086 -3.08341 D8 1.64472 0.00002 0.00000 0.00060 0.00060 1.64532 D9 -1.11906 0.00003 0.00000 -0.00126 -0.00126 -1.12032 D10 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D12 2.00923 0.00000 0.00000 0.00007 0.00007 2.00929 D13 2.17986 0.00000 0.00000 -0.00010 -0.00010 2.17976 D14 -2.00915 0.00000 0.00000 -0.00014 -0.00014 -2.00929 D15 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 2.09421 0.00000 0.00000 -0.00008 -0.00008 2.09413 D18 -2.17979 -0.00001 0.00000 0.00003 0.00003 -2.17976 D19 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D20 3.08253 0.00001 0.00000 0.00088 0.00088 3.08341 D21 -0.59677 -0.00002 0.00000 0.00266 0.00266 -0.59411 D22 1.11903 -0.00003 0.00000 0.00130 0.00130 1.12032 D23 0.31875 0.00002 0.00000 -0.00099 -0.00099 0.31777 D24 2.92264 0.00000 0.00000 0.00079 0.00079 2.92343 D25 -1.64475 -0.00002 0.00000 -0.00057 -0.00057 -1.64532 D26 1.84712 0.00002 0.00000 -0.00127 -0.00127 1.84585 D27 -1.80483 -0.00001 0.00000 0.00039 0.00039 -1.80444 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D30 2.17985 0.00000 0.00000 -0.00009 -0.00009 2.17976 D31 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D32 2.00922 0.00000 0.00000 0.00007 0.00007 2.00929 D33 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D34 -2.17980 0.00000 0.00000 0.00003 0.00003 -2.17976 D35 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D36 -2.00916 0.00000 0.00000 -0.00013 -0.00013 -2.00929 D37 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D38 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 1.80479 0.00001 0.00000 -0.00035 -0.00035 1.80444 D41 -1.84715 -0.00002 0.00000 0.00130 0.00131 -1.84585 D42 1.64472 0.00002 0.00000 0.00060 0.00060 1.64532 D43 -1.11905 0.00003 0.00000 -0.00127 -0.00127 -1.12032 D44 -2.92266 0.00000 0.00000 -0.00077 -0.00077 -2.92343 D45 0.59675 0.00002 0.00000 -0.00264 -0.00264 0.59411 D46 -0.31876 -0.00002 0.00000 0.00100 0.00100 -0.31776 D47 -3.08253 -0.00001 0.00000 -0.00087 -0.00087 -3.08341 D48 1.11902 -0.00003 0.00000 0.00131 0.00131 1.12032 D49 -0.59677 -0.00002 0.00000 0.00266 0.00266 -0.59411 D50 3.08253 0.00001 0.00000 0.00088 0.00088 3.08341 D51 -1.64475 -0.00002 0.00000 -0.00057 -0.00057 -1.64532 D52 2.92265 0.00000 0.00000 0.00079 0.00079 2.92343 D53 0.31876 0.00002 0.00000 -0.00099 -0.00099 0.31776 D54 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D55 1.84711 0.00002 0.00000 -0.00126 -0.00126 1.84585 D56 -1.80484 -0.00001 0.00000 0.00040 0.00040 -1.80444 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003833 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-1.287257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103199 -1.220234 0.176633 2 1 0 -1.112887 -1.300307 1.260489 3 1 0 -1.328230 -2.147184 -0.344589 4 6 0 -1.428438 -0.000133 -0.412157 5 1 0 -1.614877 -0.000165 -1.487249 6 6 0 -1.103429 1.220044 0.176602 7 1 0 -1.328636 2.146938 -0.344643 8 1 0 -1.113132 1.300142 1.260456 9 6 0 1.103179 1.220253 0.176681 10 1 0 1.112790 1.300353 1.260536 11 1 0 1.328247 2.147189 -0.344549 12 6 0 1.428460 0.000137 -0.412055 13 1 0 1.614976 0.000141 -1.487133 14 6 0 1.103410 -1.220026 0.176712 15 1 0 1.113036 -1.300096 1.260569 16 1 0 1.328654 -2.146933 -0.344493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 H 1.086990 1.827525 0.000000 4 C 1.393234 2.141908 2.150450 0.000000 5 H 2.125767 3.080978 2.448985 1.091138 0.000000 6 C 2.440278 2.743551 3.414733 1.393234 2.125767 7 H 3.414733 3.808739 4.294122 2.150449 2.448986 8 H 2.743550 2.600449 3.808739 2.141908 3.080978 9 C 3.289997 3.526870 4.186060 2.871438 3.412610 10 H 3.526870 3.423021 4.518906 3.308626 4.084340 11 H 4.186060 4.518906 5.049605 3.494979 3.818229 12 C 2.871438 3.308626 3.494979 2.856898 3.227684 13 H 3.412610 4.084339 3.818228 3.227684 3.229853 14 C 2.206609 2.468398 2.654100 2.871438 3.412611 15 H 2.468399 2.225923 3.042017 3.308626 4.084340 16 H 2.654100 3.042017 2.656884 3.494980 3.818230 6 7 8 9 10 6 C 0.000000 7 H 1.086990 0.000000 8 H 1.086853 1.827525 0.000000 9 C 2.206608 2.654100 2.468398 0.000000 10 H 2.468398 3.042016 2.225922 1.086853 0.000000 11 H 2.654100 2.656883 3.042016 1.086989 1.827525 12 C 2.871438 3.494979 3.308625 1.393234 2.141908 13 H 3.412609 3.818229 4.084339 2.125767 3.080978 14 C 3.289997 4.186060 3.526869 2.440278 2.743551 15 H 3.526869 4.518906 3.423019 2.743551 2.600449 16 H 4.186060 5.049605 4.518905 3.414732 3.808739 11 12 13 14 15 11 H 0.000000 12 C 2.150449 0.000000 13 H 2.448985 1.091138 0.000000 14 C 3.414733 1.393234 2.125767 0.000000 15 H 3.808739 2.141908 3.080978 1.086853 0.000000 16 H 4.294121 2.150449 2.448985 1.086990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103311 -1.220137 0.176983 2 1 0 -1.113007 -1.300208 1.260839 3 1 0 -1.328430 -2.147065 -0.344239 4 6 0 -1.428435 -0.000005 -0.411807 5 1 0 -1.614873 -0.000018 -1.486899 6 6 0 -1.103310 1.220142 0.176952 7 1 0 -1.328428 2.147057 -0.344293 8 1 0 -1.113005 1.300241 1.260806 9 6 0 1.103298 1.220141 0.177031 10 1 0 1.112917 1.300240 1.260886 11 1 0 1.328454 2.147056 -0.344198 12 6 0 1.428464 -0.000006 -0.411704 13 1 0 1.614979 -0.000020 -1.486783 14 6 0 1.103298 -1.220137 0.177063 15 1 0 1.112916 -1.300209 1.260920 16 1 0 1.328454 -2.147066 -0.344143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421815 3.5671740 2.2803469 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 225.1463620432 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 -0.000005156 -0.000000801 0.000003146 2 1 -0.000000962 0.000000631 -0.000006501 3 1 -0.000000023 0.000006253 0.000003161 4 6 -0.000007818 -0.000000224 -0.000008578 5 1 0.000001669 0.000000024 0.000008892 6 6 -0.000005143 0.000000916 0.000003260 7 1 -0.000000028 -0.000006189 0.000003112 8 1 -0.000000985 -0.000000614 -0.000006467 9 6 0.000005103 0.000001000 0.000003207 10 1 0.000000992 -0.000000596 -0.000006457 11 1 0.000000039 -0.000006188 0.000003113 12 6 0.000007827 -0.000000275 -0.000008531 13 1 -0.000001673 0.000000020 0.000008884 14 6 0.000005182 -0.000000828 0.000003128 15 1 0.000000986 0.000000615 -0.000006516 16 1 -0.000000009 0.000006257 0.000003148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008892 RMS 0.000004448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009043 RMS 0.000002858 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.03077 0.00197 0.00563 0.00748 0.01043 Eigenvalues --- 0.01100 0.01242 0.01539 0.02302 0.02575 Eigenvalues --- 0.02674 0.02706 0.02812 0.02825 0.03103 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05367 Eigenvalues --- 0.05973 0.06037 0.06743 0.06816 0.09799 Eigenvalues --- 0.12172 0.12378 0.17082 0.32737 0.33746 Eigenvalues --- 0.37600 0.37846 0.38527 0.38735 0.38796 Eigenvalues --- 0.38800 0.38821 0.38872 0.40212 0.42249 Eigenvalues --- 0.46039 0.54593 Eigenvectors required to have negative eigenvalues: R10 R4 D26 D2 D41 1 0.51147 -0.51143 -0.15670 -0.15669 0.15666 D55 D44 D24 D52 D4 1 0.15666 -0.11680 0.11679 -0.11675 0.11668 RFO step: Lambda0=2.351070727D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005394 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 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R2 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R3 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R4 4.16989 0.00001 0.00000 0.00034 0.00034 4.17022 R5 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R11 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R12 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R14 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R15 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R16 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R17 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R18 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A4 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A7 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A10 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A14 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A15 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A16 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A17 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A18 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A19 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A20 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A23 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A24 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A25 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A26 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A27 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A28 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A29 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A30 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A31 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A32 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A33 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D2 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D5 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D6 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D7 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D8 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D9 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D10 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D13 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D14 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D18 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D21 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D22 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D23 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D24 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D25 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D26 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D27 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D30 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D37 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D41 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D42 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D43 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D44 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D45 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D46 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D47 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D48 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D49 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D50 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D51 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D52 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D53 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D56 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.365721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3932 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2066 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2259 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3932 -DE/DX = 0.0 ! ! R8 R(6,7) 1.087 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R10 R(6,9) 2.2066 -DE/DX = 0.0 ! ! R11 R(8,10) 2.2259 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R13 R(9,11) 1.087 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3932 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R18 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.939 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.5091 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.7242 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.9536 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.4958 -DE/DX = 0.0 ! ! A7 A(1,2,15) 89.4909 -DE/DX = 0.0 ! ! A8 A(1,4,5) 117.1456 -DE/DX = 0.0 ! ! A9 A(1,4,6) 122.2702 -DE/DX = 0.0 ! ! A10 A(5,4,6) 117.1457 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.7242 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.939 -DE/DX = 0.0 ! ! A13 A(4,6,9) 103.4958 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.4258 -DE/DX = 0.0 ! ! A15 A(7,6,9) 101.9537 -DE/DX = 0.0 ! ! A16 A(8,6,9) 90.5091 -DE/DX = 0.0 ! ! A17 A(6,8,10) 89.4909 -DE/DX = 0.0 ! ! A18 A(6,9,10) 90.5091 -DE/DX = 0.0 ! ! A19 A(6,9,11) 101.9536 -DE/DX = 0.0 ! ! A20 A(6,9,12) 103.4958 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.4258 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.939 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.7242 -DE/DX = 0.0 ! ! A24 A(8,10,9) 89.4909 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.1457 -DE/DX = 0.0 ! ! A26 A(9,12,14) 122.2702 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.1456 -DE/DX = 0.0 ! ! A28 A(1,14,12) 103.4958 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.5091 -DE/DX = 0.0 ! ! A30 A(1,14,16) 101.9536 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.939 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.7242 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.4258 -DE/DX = 0.0 ! ! A34 A(2,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 103.3869 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -105.7592 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -167.5004 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.0401 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -18.2065 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -176.6661 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) 94.2699 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) -64.1897 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -119.9849 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 115.124 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 124.8911 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -115.124 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 0.0 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) 0.0 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 119.9849 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -124.8911 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) 0.0 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 176.6662 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -34.04 -DE/DX = 0.0 ! ! D22 D(1,4,6,9) 64.1897 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) 18.2066 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) 167.5004 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) -94.2699 -DE/DX = 0.0 ! ! D26 D(4,6,8,10) 105.7593 -DE/DX = 0.0 ! ! D27 D(7,6,8,10) -103.3869 -DE/DX = 0.0 ! ! D28 D(9,6,8,10) 0.0 -DE/DX = 0.0 ! ! D29 D(4,6,9,10) -119.9849 -DE/DX = 0.0 ! ! D30 D(4,6,9,11) 124.8911 -DE/DX = 0.0 ! ! D31 D(4,6,9,12) 0.0 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) 115.124 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -124.8911 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 0.0 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -115.124 -DE/DX = 0.0 ! ! D37 D(8,6,9,12) 119.9849 -DE/DX = 0.0 ! ! D38 D(6,8,10,9) 0.0 -DE/DX = 0.0 ! ! D39 D(6,9,10,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,9,10,8) 103.3869 -DE/DX = 0.0 ! ! D41 D(12,9,10,8) -105.7592 -DE/DX = 0.0 ! ! D42 D(6,9,12,13) 94.2698 -DE/DX = 0.0 ! ! D43 D(6,9,12,14) -64.1898 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) -167.5004 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) 34.04 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -18.2066 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.6662 -DE/DX = 0.0 ! ! D48 D(9,12,14,1) 64.1898 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) -34.04 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) 176.6662 -DE/DX = 0.0 ! ! D51 D(13,12,14,1) -94.2698 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) 167.5004 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) 18.2066 -DE/DX = 0.0 ! ! D54 D(1,14,15,2) 0.0 -DE/DX = 0.0 ! ! D55 D(12,14,15,2) 105.7592 -DE/DX = 0.0 ! ! D56 D(16,14,15,2) -103.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103199 -1.220234 0.176633 2 1 0 -1.112887 -1.300307 1.260489 3 1 0 -1.328230 -2.147184 -0.344589 4 6 0 -1.428438 -0.000133 -0.412157 5 1 0 -1.614877 -0.000165 -1.487249 6 6 0 -1.103429 1.220044 0.176602 7 1 0 -1.328636 2.146938 -0.344643 8 1 0 -1.113132 1.300142 1.260456 9 6 0 1.103179 1.220253 0.176681 10 1 0 1.112790 1.300353 1.260536 11 1 0 1.328247 2.147189 -0.344549 12 6 0 1.428460 0.000137 -0.412055 13 1 0 1.614976 0.000141 -1.487133 14 6 0 1.103410 -1.220026 0.176712 15 1 0 1.113036 -1.300096 1.260569 16 1 0 1.328654 -2.146933 -0.344493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 H 1.086990 1.827525 0.000000 4 C 1.393234 2.141908 2.150450 0.000000 5 H 2.125767 3.080978 2.448985 1.091138 0.000000 6 C 2.440278 2.743551 3.414733 1.393234 2.125767 7 H 3.414733 3.808739 4.294122 2.150449 2.448986 8 H 2.743550 2.600449 3.808739 2.141908 3.080978 9 C 3.289997 3.526870 4.186060 2.871438 3.412610 10 H 3.526870 3.423021 4.518906 3.308626 4.084340 11 H 4.186060 4.518906 5.049605 3.494979 3.818229 12 C 2.871438 3.308626 3.494979 2.856898 3.227684 13 H 3.412610 4.084339 3.818228 3.227684 3.229853 14 C 2.206609 2.468398 2.654100 2.871438 3.412611 15 H 2.468399 2.225923 3.042017 3.308626 4.084340 16 H 2.654100 3.042017 2.656884 3.494980 3.818230 6 7 8 9 10 6 C 0.000000 7 H 1.086990 0.000000 8 H 1.086853 1.827525 0.000000 9 C 2.206608 2.654100 2.468398 0.000000 10 H 2.468398 3.042016 2.225922 1.086853 0.000000 11 H 2.654100 2.656883 3.042016 1.086989 1.827525 12 C 2.871438 3.494979 3.308625 1.393234 2.141908 13 H 3.412609 3.818229 4.084339 2.125767 3.080978 14 C 3.289997 4.186060 3.526869 2.440278 2.743551 15 H 3.526869 4.518906 3.423019 2.743551 2.600449 16 H 4.186060 5.049605 4.518905 3.414732 3.808739 11 12 13 14 15 11 H 0.000000 12 C 2.150449 0.000000 13 H 2.448985 1.091138 0.000000 14 C 3.414733 1.393234 2.125767 0.000000 15 H 3.808739 2.141908 3.080978 1.086853 0.000000 16 H 4.294121 2.150449 2.448985 1.086990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103311 -1.220137 0.176983 2 1 0 -1.113007 -1.300208 1.260839 3 1 0 -1.328430 -2.147065 -0.344239 4 6 0 -1.428435 -0.000005 -0.411807 5 1 0 -1.614873 -0.000018 -1.486899 6 6 0 -1.103310 1.220142 0.176952 7 1 0 -1.328428 2.147057 -0.344293 8 1 0 -1.113005 1.300241 1.260806 9 6 0 1.103298 1.220141 0.177031 10 1 0 1.112917 1.300240 1.260886 11 1 0 1.328454 2.147056 -0.344198 12 6 0 1.428464 -0.000006 -0.411704 13 1 0 1.614979 -0.000020 -1.486783 14 6 0 1.103298 -1.220137 0.177063 15 1 0 1.112916 -1.300209 1.260920 16 1 0 1.328454 -2.147066 -0.344143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421815 3.5671740 2.2803469 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.370465 0.364835 0.566544 -0.054237 -0.042818 2 H 0.370465 0.575632 -0.041537 -0.035404 0.005751 -0.008936 3 H 0.364835 -0.041537 0.567531 -0.025869 -0.007039 0.005211 4 C 0.566544 -0.035404 -0.025869 4.723802 0.377111 0.566544 5 H -0.054237 0.005751 -0.007039 0.377111 0.617641 -0.054237 6 C -0.042818 -0.008936 0.005211 0.566544 -0.054237 5.092619 7 H 0.005211 -0.000054 -0.000208 -0.025869 -0.007039 0.364835 8 H -0.008936 0.005000 -0.000054 -0.035404 0.005751 0.370465 9 C -0.021191 0.001183 0.000207 -0.023317 0.000339 0.107710 10 H 0.001183 -0.000174 -0.000008 -0.001341 -0.000051 -0.013112 11 H 0.000207 -0.000008 -0.000002 0.000375 0.000054 -0.007184 12 C -0.023316 -0.001341 0.000375 -0.041572 -0.001129 -0.023317 13 H 0.000339 -0.000051 0.000054 -0.001129 -0.000315 0.000339 14 C 0.107710 -0.013112 -0.007184 -0.023316 0.000339 -0.021191 15 H -0.013112 -0.003861 0.000861 -0.001341 -0.000051 0.001183 16 H -0.007184 0.000861 -0.001472 0.000375 0.000054 0.000207 7 8 9 10 11 12 1 C 0.005211 -0.008936 -0.021191 0.001183 0.000207 -0.023316 2 H -0.000054 0.005000 0.001183 -0.000174 -0.000008 -0.001341 3 H -0.000208 -0.000054 0.000207 -0.000008 -0.000002 0.000375 4 C -0.025869 -0.035404 -0.023317 -0.001341 0.000375 -0.041572 5 H -0.007039 0.005751 0.000339 -0.000051 0.000054 -0.001129 6 C 0.364835 0.370465 0.107710 -0.013112 -0.007184 -0.023317 7 H 0.567531 -0.041537 -0.007184 0.000861 -0.001472 0.000375 8 H -0.041537 0.575632 -0.013112 -0.003861 0.000861 -0.001341 9 C -0.007184 -0.013112 5.092619 0.370465 0.364835 0.566544 10 H 0.000861 -0.003861 0.370465 0.575632 -0.041537 -0.035404 11 H -0.001472 0.000861 0.364835 -0.041537 0.567531 -0.025869 12 C 0.000375 -0.001341 0.566544 -0.035404 -0.025869 4.723801 13 H 0.000054 -0.000051 -0.054237 0.005751 -0.007039 0.377111 14 C 0.000207 0.001183 -0.042818 -0.008936 0.005211 0.566544 15 H -0.000008 -0.000174 -0.008936 0.005000 -0.000054 -0.035404 16 H -0.000002 -0.000008 0.005211 -0.000054 -0.000208 -0.025869 13 14 15 16 1 C 0.000339 0.107710 -0.013112 -0.007184 2 H -0.000051 -0.013112 -0.003861 0.000861 3 H 0.000054 -0.007184 0.000861 -0.001472 4 C -0.001129 -0.023316 -0.001341 0.000375 5 H -0.000315 0.000339 -0.000051 0.000054 6 C 0.000339 -0.021191 0.001183 0.000207 7 H 0.000054 0.000207 -0.000008 -0.000002 8 H -0.000051 0.001183 -0.000174 -0.000008 9 C -0.054237 -0.042818 -0.008936 0.005211 10 H 0.005751 -0.008936 0.005000 -0.000054 11 H -0.007039 0.005211 -0.000054 -0.000208 12 C 0.377111 0.566544 -0.035404 -0.025869 13 H 0.617641 -0.054237 0.005751 -0.007039 14 C -0.054237 5.092618 0.370465 0.364835 15 H 0.005751 0.370465 0.575632 -0.041537 16 H -0.007039 0.364835 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338318 2 H 0.145585 3 H 0.144298 4 C -0.020188 5 H 0.117058 6 C -0.338319 7 H 0.144298 8 H 0.145585 9 C -0.338319 10 H 0.145585 11 H 0.144298 12 C -0.020188 13 H 0.117058 14 C -0.338318 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 4 C 0.096871 6 C -0.048436 9 C -0.048436 12 C 0.096871 14 C -0.048435 Electronic spatial extent (au): = 605.5343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0001 ZZZ= 1.2144 XYY= 0.0001 XXY= 0.0000 XXZ= -2.5295 XZZ= -0.0002 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1292 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= -0.0072 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= -0.0051 ZZZY= 0.0015 XXYY= -119.4761 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= -0.0018 ZZXY= 0.0000 N-N= 2.251463620432D+02 E-N=-9.924401138063D+02 KE= 2.321693625383D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FTS|RB3LYP|6-31G(d)|C6H10|LKB10|28-Oct- 2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.1031986365,-1.2202344893,0.1766325279|H,-1.11 28871318,-1.3003070421,1.2604889594|H,-1.3282295916,-2.1471839069,-0.3 445892384|C,-1.4284379611,-0.0001333588,-0.4121571203|H,-1.6148767945, -0.0001647295,-1.4872489402|C,-1.1034290257,1.2200439321,0.1766015329| H,-1.3286357377,2.1469376771,-0.3446432451|H,-1.1131323349,1.300141854 7,1.2604559547|C,1.1031790393,1.2202527816,0.1766806597|H,1.1127897659 ,1.3003529904,1.2605357266|H,1.3282471635,2.1471889109,-0.3445485521|C ,1.4284604227,0.000136902,-0.4120546238|H,1.6149758662,0.0001405773,-1 .4871331838|C,1.103410122,-1.2200256076,0.1767121996|H,1.1130356271,-1 .3000959621,1.2605693871|H,1.3286542072,-2.1469325299,-0.3444930443||V ersion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=6.152e-009|RMSF =4.448e-006|Dipole=-0.0000005,-0.0000014,0.0241262|Quadrupole=-3.41720 17,1.7245705,1.6926311,-0.0004867,-0.0001831,-0.0000006|PG=C01 [X(C6H1 0)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 15:31:58 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: "H:\Y3C Physical\lkb_boat_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1031986365,-1.2202344893,0.1766325279 H,0,-1.1128871318,-1.3003070421,1.2604889594 H,0,-1.3282295916,-2.1471839069,-0.3445892384 C,0,-1.4284379611,-0.0001333588,-0.4121571203 H,0,-1.6148767945,-0.0001647295,-1.4872489402 C,0,-1.1034290257,1.2200439321,0.1766015329 H,0,-1.3286357377,2.1469376771,-0.3446432451 H,0,-1.1131323349,1.3001418547,1.2604559547 C,0,1.1031790393,1.2202527816,0.1766806597 H,0,1.1127897659,1.3003529904,1.2605357266 H,0,1.3282471635,2.1471889109,-0.3445485521 C,0,1.4284604227,0.000136902,-0.4120546238 H,0,1.6149758662,0.0001405773,-1.4871331838 C,0,1.103410122,-1.2200256076,0.1767121996 H,0,1.1130356271,-1.3000959621,1.2605693871 H,0,1.3286542072,-2.1469325299,-0.3444930443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3932 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2066 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.2259 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.2066 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.2259 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.087 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3932 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3932 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4258 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.939 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.5091 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.7242 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.9536 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.4958 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 89.4909 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.1456 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 122.2702 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.1457 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.939 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 103.4958 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.4258 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 101.9537 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 90.5091 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 89.4909 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 90.5091 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 101.9536 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 103.4958 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 114.4258 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.939 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.7242 calculate D2E/DX2 analytically ! ! A24 A(8,10,9) 89.4909 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.1457 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 122.2702 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.1456 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 103.4958 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 90.5091 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 101.9536 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.939 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 119.7242 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.4258 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 103.3869 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -105.7592 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -167.5004 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 34.0401 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -18.2065 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -176.6661 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) 94.2699 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) -64.1897 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -119.9849 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 115.124 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 124.8911 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -115.124 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 119.9849 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -124.8911 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 176.6662 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -34.04 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,9) 64.1897 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 18.2066 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 167.5004 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) -94.2699 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,10) 105.7593 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,10) -103.3869 calculate D2E/DX2 analytically ! ! D28 D(9,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,6,9,10) -119.9849 calculate D2E/DX2 analytically ! ! D30 D(4,6,9,11) 124.8911 calculate D2E/DX2 analytically ! ! D31 D(4,6,9,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,10) 115.124 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -124.8911 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -115.124 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,12) 119.9849 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,9) 0.0 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,8) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,8) 103.3869 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,8) -105.7592 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,13) 94.2698 calculate D2E/DX2 analytically ! ! D43 D(6,9,12,14) -64.1898 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) -167.5004 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 34.04 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -18.2066 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -176.6662 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,1) 64.1898 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) -34.04 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 176.6662 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,1) -94.2698 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) 167.5004 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) 18.2066 calculate D2E/DX2 analytically ! ! D54 D(1,14,15,2) 0.0 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,2) 105.7592 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,2) -103.3869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103199 -1.220234 0.176633 2 1 0 -1.112887 -1.300307 1.260489 3 1 0 -1.328230 -2.147184 -0.344589 4 6 0 -1.428438 -0.000133 -0.412157 5 1 0 -1.614877 -0.000165 -1.487249 6 6 0 -1.103429 1.220044 0.176602 7 1 0 -1.328636 2.146938 -0.344643 8 1 0 -1.113132 1.300142 1.260456 9 6 0 1.103179 1.220253 0.176681 10 1 0 1.112790 1.300353 1.260536 11 1 0 1.328247 2.147189 -0.344549 12 6 0 1.428460 0.000137 -0.412055 13 1 0 1.614976 0.000141 -1.487133 14 6 0 1.103410 -1.220026 0.176712 15 1 0 1.113036 -1.300096 1.260569 16 1 0 1.328654 -2.146933 -0.344493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 H 1.086990 1.827525 0.000000 4 C 1.393234 2.141908 2.150450 0.000000 5 H 2.125767 3.080978 2.448985 1.091138 0.000000 6 C 2.440278 2.743551 3.414733 1.393234 2.125767 7 H 3.414733 3.808739 4.294122 2.150449 2.448986 8 H 2.743550 2.600449 3.808739 2.141908 3.080978 9 C 3.289997 3.526870 4.186060 2.871438 3.412610 10 H 3.526870 3.423021 4.518906 3.308626 4.084340 11 H 4.186060 4.518906 5.049605 3.494979 3.818229 12 C 2.871438 3.308626 3.494979 2.856898 3.227684 13 H 3.412610 4.084339 3.818228 3.227684 3.229853 14 C 2.206609 2.468398 2.654100 2.871438 3.412611 15 H 2.468399 2.225923 3.042017 3.308626 4.084340 16 H 2.654100 3.042017 2.656884 3.494980 3.818230 6 7 8 9 10 6 C 0.000000 7 H 1.086990 0.000000 8 H 1.086853 1.827525 0.000000 9 C 2.206608 2.654100 2.468398 0.000000 10 H 2.468398 3.042016 2.225922 1.086853 0.000000 11 H 2.654100 2.656883 3.042016 1.086989 1.827525 12 C 2.871438 3.494979 3.308625 1.393234 2.141908 13 H 3.412609 3.818229 4.084339 2.125767 3.080978 14 C 3.289997 4.186060 3.526869 2.440278 2.743551 15 H 3.526869 4.518906 3.423019 2.743551 2.600449 16 H 4.186060 5.049605 4.518905 3.414732 3.808739 11 12 13 14 15 11 H 0.000000 12 C 2.150449 0.000000 13 H 2.448985 1.091138 0.000000 14 C 3.414733 1.393234 2.125767 0.000000 15 H 3.808739 2.141908 3.080978 1.086853 0.000000 16 H 4.294121 2.150449 2.448985 1.086990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103311 -1.220137 0.176983 2 1 0 -1.113007 -1.300208 1.260839 3 1 0 -1.328430 -2.147065 -0.344239 4 6 0 -1.428435 -0.000005 -0.411807 5 1 0 -1.614873 -0.000018 -1.486899 6 6 0 -1.103310 1.220142 0.176952 7 1 0 -1.328428 2.147057 -0.344293 8 1 0 -1.113005 1.300241 1.260806 9 6 0 1.103298 1.220141 0.177031 10 1 0 1.112917 1.300240 1.260886 11 1 0 1.328454 2.147056 -0.344198 12 6 0 1.428464 -0.000006 -0.411704 13 1 0 1.614979 -0.000020 -1.486783 14 6 0 1.103298 -1.220137 0.177063 15 1 0 1.112916 -1.300209 1.260920 16 1 0 1.328454 -2.147066 -0.344143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421815 3.5671740 2.2803469 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 225.1463620432 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_631G.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=19626819. 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) = -234.543093070 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= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-14 4.55D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092620 0.370465 0.364835 0.566544 -0.054237 -0.042818 2 H 0.370465 0.575632 -0.041537 -0.035404 0.005751 -0.008936 3 H 0.364835 -0.041537 0.567531 -0.025869 -0.007039 0.005211 4 C 0.566544 -0.035404 -0.025869 4.723802 0.377111 0.566544 5 H -0.054237 0.005751 -0.007039 0.377111 0.617641 -0.054237 6 C -0.042818 -0.008936 0.005211 0.566544 -0.054237 5.092617 7 H 0.005211 -0.000054 -0.000208 -0.025869 -0.007039 0.364835 8 H -0.008936 0.005000 -0.000054 -0.035404 0.005751 0.370465 9 C -0.021191 0.001183 0.000207 -0.023316 0.000339 0.107711 10 H 0.001183 -0.000174 -0.000008 -0.001341 -0.000051 -0.013112 11 H 0.000207 -0.000008 -0.000002 0.000375 0.000054 -0.007184 12 C -0.023317 -0.001341 0.000375 -0.041572 -0.001129 -0.023316 13 H 0.000339 -0.000051 0.000054 -0.001129 -0.000315 0.000339 14 C 0.107710 -0.013112 -0.007184 -0.023317 0.000339 -0.021191 15 H -0.013112 -0.003861 0.000861 -0.001341 -0.000051 0.001183 16 H -0.007184 0.000861 -0.001472 0.000375 0.000054 0.000207 7 8 9 10 11 12 1 C 0.005211 -0.008936 -0.021191 0.001183 0.000207 -0.023317 2 H -0.000054 0.005000 0.001183 -0.000174 -0.000008 -0.001341 3 H -0.000208 -0.000054 0.000207 -0.000008 -0.000002 0.000375 4 C -0.025869 -0.035404 -0.023316 -0.001341 0.000375 -0.041572 5 H -0.007039 0.005751 0.000339 -0.000051 0.000054 -0.001129 6 C 0.364835 0.370465 0.107711 -0.013112 -0.007184 -0.023316 7 H 0.567531 -0.041537 -0.007184 0.000861 -0.001472 0.000375 8 H -0.041537 0.575632 -0.013112 -0.003861 0.000861 -0.001341 9 C -0.007184 -0.013112 5.092618 0.370465 0.364835 0.566544 10 H 0.000861 -0.003861 0.370465 0.575632 -0.041537 -0.035404 11 H -0.001472 0.000861 0.364835 -0.041537 0.567531 -0.025869 12 C 0.000375 -0.001341 0.566544 -0.035404 -0.025869 4.723802 13 H 0.000054 -0.000051 -0.054237 0.005751 -0.007039 0.377111 14 C 0.000207 0.001183 -0.042818 -0.008936 0.005211 0.566544 15 H -0.000008 -0.000174 -0.008936 0.005000 -0.000054 -0.035404 16 H -0.000002 -0.000008 0.005211 -0.000054 -0.000208 -0.025869 13 14 15 16 1 C 0.000339 0.107710 -0.013112 -0.007184 2 H -0.000051 -0.013112 -0.003861 0.000861 3 H 0.000054 -0.007184 0.000861 -0.001472 4 C -0.001129 -0.023317 -0.001341 0.000375 5 H -0.000315 0.000339 -0.000051 0.000054 6 C 0.000339 -0.021191 0.001183 0.000207 7 H 0.000054 0.000207 -0.000008 -0.000002 8 H -0.000051 0.001183 -0.000174 -0.000008 9 C -0.054237 -0.042818 -0.008936 0.005211 10 H 0.005751 -0.008936 0.005000 -0.000054 11 H -0.007039 0.005211 -0.000054 -0.000208 12 C 0.377111 0.566544 -0.035404 -0.025869 13 H 0.617641 -0.054237 0.005751 -0.007039 14 C -0.054237 5.092620 0.370465 0.364835 15 H 0.005751 0.370465 0.575632 -0.041537 16 H -0.007039 0.364835 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 H 0.145585 3 H 0.144298 4 C -0.020188 5 H 0.117058 6 C -0.338318 7 H 0.144298 8 H 0.145585 9 C -0.338318 10 H 0.145585 11 H 0.144298 12 C -0.020188 13 H 0.117059 14 C -0.338319 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 4 C 0.096871 6 C -0.048435 9 C -0.048435 12 C 0.096871 14 C -0.048436 APT charges: 1 1 C 0.081461 2 H -0.013915 3 H -0.008569 4 C -0.122107 5 H 0.004151 6 C 0.081463 7 H -0.008569 8 H -0.013916 9 C 0.081463 10 H -0.013915 11 H -0.008569 12 C -0.122107 13 H 0.004151 14 C 0.081461 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058977 4 C -0.117955 6 C 0.058978 9 C 0.058978 12 C -0.117955 14 C 0.058977 Electronic spatial extent (au): = 605.5343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0001 XXY= 0.0000 XXZ= -2.5295 XZZ= -0.0002 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1292 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= -0.0072 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= -0.0051 ZZZY= 0.0015 XXYY= -119.4761 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= -0.0018 ZZXY= 0.0000 N-N= 2.251463620432D+02 E-N=-9.924401135081D+02 KE= 2.321693625026D+02 Exact polarizability: 72.801 0.000 80.964 0.001 0.000 55.245 Approx polarizability: 124.884 0.000 140.152 0.002 -0.001 81.667 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 --- -530.3726 -8.3395 0.0002 0.0002 0.0008 15.4647 Low frequencies --- 17.6077 135.6166 261.7071 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755438 1.2073756 0.5198179 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 -- -530.3726 135.5607 261.7071 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 2 1 -0.15 -0.03 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 3 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 4 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 5 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 6 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 7 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 8 1 0.15 -0.03 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 9 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 10 1 -0.15 -0.03 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 11 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 12 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 13 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 14 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 15 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 16 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3101 384.8926 401.5926 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2908 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 2 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 3 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 4 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 5 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 6 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 9 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 13 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 14 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9670 437.1336 747.4823 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 2 1 -0.17 0.19 0.06 0.11 0.32 0.04 0.22 0.08 -0.01 3 1 0.07 -0.02 0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 4 6 0.16 0.00 -0.12 -0.11 0.00 -0.08 0.13 0.00 0.00 5 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 6 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 -0.01 0.03 0.25 -0.38 0.02 0.13 8 1 -0.17 -0.19 0.06 0.11 -0.32 0.04 0.22 -0.08 -0.01 9 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 10 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 12 6 -0.16 0.00 -0.12 0.11 0.00 -0.08 -0.13 0.00 0.00 13 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 14 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 15 1 0.17 0.19 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4336 783.1858 831.6970 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6953 1.6992 23.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.02 -0.01 -0.04 0.00 -0.03 0.02 2 1 -0.14 -0.03 0.02 0.30 0.19 -0.03 -0.30 -0.05 0.02 3 1 0.39 -0.01 -0.06 -0.28 -0.07 0.19 -0.38 0.06 0.02 4 6 -0.13 0.00 0.01 0.00 -0.01 0.00 0.00 0.05 0.00 5 1 0.35 0.00 -0.08 0.00 0.06 0.00 0.00 0.07 0.00 6 6 0.03 -0.03 0.02 -0.02 -0.01 0.04 0.00 -0.03 -0.02 7 1 0.39 0.01 -0.06 0.28 -0.07 -0.19 0.38 0.06 -0.02 8 1 -0.14 0.03 0.02 -0.30 0.19 0.03 0.30 -0.05 -0.02 9 6 0.03 0.03 -0.02 0.02 -0.01 0.04 0.00 -0.03 -0.02 10 1 -0.14 -0.03 -0.02 0.30 0.19 0.03 -0.30 -0.05 -0.02 11 1 0.39 -0.01 0.06 -0.28 -0.07 -0.19 -0.38 0.06 -0.02 12 6 -0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 0.05 0.00 13 1 0.35 0.00 0.08 0.00 0.06 0.00 0.00 0.07 0.00 14 6 0.03 -0.03 -0.02 -0.02 -0.01 -0.04 0.00 -0.03 0.02 15 1 -0.14 0.03 -0.02 -0.30 0.19 -0.03 0.30 -0.05 0.02 16 1 0.39 0.01 0.06 0.28 -0.07 0.19 0.38 0.06 0.02 13 14 15 A A A Frequencies -- 864.9120 960.6786 981.9103 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 2 1 -0.29 -0.16 0.04 0.22 -0.28 0.01 -0.28 0.02 0.00 3 1 0.30 0.08 -0.17 -0.20 0.17 -0.16 -0.35 0.02 0.07 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 5 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 6 6 0.00 0.02 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 7 1 -0.30 0.08 0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 8 1 0.29 -0.16 -0.04 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 9 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 10 1 0.29 0.16 0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 11 1 -0.30 -0.08 -0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 13 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 14 6 0.00 -0.02 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 15 1 -0.29 0.16 -0.04 0.22 0.28 -0.01 0.28 0.02 0.00 16 1 0.30 -0.08 0.17 -0.20 -0.17 0.16 0.35 0.02 0.07 16 17 18 A A A Frequencies -- 989.4071 1013.0561 1020.1811 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 2 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 3 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 4 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 5 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 6 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 8 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 9 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 12 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 13 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 14 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 19 20 21 A A A Frequencies -- 1037.4170 1040.7542 1080.0398 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6355 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 2 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 3 1 0.11 -0.25 0.21 0.13 0.18 -0.20 -0.13 0.16 -0.10 4 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 5 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.43 0.00 -0.03 6 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 0.13 -0.18 -0.20 -0.13 -0.16 -0.10 8 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 9 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 10 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 0.13 0.18 0.20 0.13 -0.16 -0.10 12 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 13 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.42 0.00 -0.03 14 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 15 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3051 1284.8485 1286.6860 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2352 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 2 1 0.37 -0.09 -0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 3 1 -0.06 0.18 -0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 4 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 0.17 5 1 0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 0.18 6 6 -0.04 -0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 7 1 -0.06 -0.18 -0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 0.37 0.09 -0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 9 6 -0.04 0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 10 1 0.37 -0.09 0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 -0.06 0.18 0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 -0.17 13 1 0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 -0.18 14 6 -0.04 -0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 15 1 0.37 0.09 0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 -0.06 -0.18 0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9510 1305.2615 1447.7177 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 2 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 3 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 4 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 5 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 6 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 9 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 13 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 14 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1372 1542.4925 1556.7197 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 2 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 3 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 4 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 5 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 6 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 7 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 8 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 9 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 10 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 11 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 12 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 13 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 14 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 15 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 16 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2150 1639.2728 3134.9572 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 2 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 3 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 4 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 5 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 6 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 8 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 9 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 10 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 11 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 12 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 13 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 14 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 15 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 16 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3138.1625 3147.7831 3151.7578 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3450 0.0000 10.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 2 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 3 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 4 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 9 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 14 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2568 3162.8869 3226.1096 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5534 5.2557 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 2 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 3 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 6 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 9 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 14 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2042 3237.4238 3241.1983 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2069 14.5847 48.4604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 3 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 9 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27363 505.93024 791.43275 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 0.00001 Z 0.00004 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56717 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32275 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.62 1244.41 1382.20 1412.75 1423.53 1457.56 1467.81 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.65 4643.22 4657.92 4663.36 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611650D-51 -51.213497 -117.923435 Total V=0 0.336864D+14 13.527454 31.148115 Vib (Bot) 0.144943D-63 -63.838802 -146.994275 Vib (Bot) 1 0.150173D+01 0.176592 0.406617 Vib (Bot) 2 0.741547D+00 -0.129861 -0.299016 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602427 Vib (Bot) 4 0.468143D+00 -0.329622 -0.758982 Vib (Bot) 5 0.443306D+00 -0.353296 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356616 -0.821139 Vib (Bot) 7 0.396366D+00 -0.401904 -0.925417 Vib (V=0) 0.798269D+01 0.902149 2.077275 Vib (V=0) 1 0.208278D+01 0.318643 0.733703 Vib (V=0) 2 0.139437D+01 0.144377 0.332441 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005163 -0.000000807 0.000003167 2 1 -0.000000961 0.000000617 -0.000006465 3 1 -0.000000039 0.000006188 0.000003130 4 6 -0.000007807 0.000000003 -0.000008566 5 1 0.000001668 -0.000000010 0.000008889 6 6 -0.000005141 0.000000888 0.000003250 7 1 -0.000000014 -0.000006254 0.000003141 8 1 -0.000000984 -0.000000628 -0.000006520 9 6 0.000005086 0.000000992 0.000003203 10 1 0.000000993 -0.000000612 -0.000006509 11 1 0.000000026 -0.000006253 0.000003139 12 6 0.000007837 -0.000000048 -0.000008530 13 1 -0.000001671 -0.000000015 0.000008877 14 6 0.000005175 -0.000000855 0.000003156 15 1 0.000000987 0.000000602 -0.000006478 16 1 0.000000009 0.000006190 0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008889 RMS 0.000004448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009040 RMS 0.000002858 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 --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R10 R4 D26 D2 D41 1 0.51635 -0.51635 -0.15726 -0.15726 0.15726 D55 D24 D4 D44 D52 1 0.15726 0.11624 0.11624 -0.11624 -0.11624 Angle between quadratic step and forces= 68.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005442 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 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R2 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R3 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R4 4.16989 0.00001 0.00000 0.00034 0.00034 4.17022 R5 4.20638 0.00000 0.00000 0.00014 0.00014 4.20653 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R11 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R12 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R14 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R15 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R16 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R17 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R18 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A2 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A3 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A4 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A5 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A6 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A7 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A10 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A14 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A15 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A16 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A17 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A18 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A19 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A20 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A23 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A24 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A25 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A26 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A27 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A28 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A29 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A30 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A31 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A32 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A33 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D2 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D5 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D6 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D7 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D8 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D9 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D10 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09412 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D13 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D14 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D18 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D21 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D22 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D23 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D24 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D25 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D26 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D27 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D30 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D37 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D41 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D42 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D43 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D44 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D45 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D46 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D47 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D48 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D49 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D50 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D51 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D52 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D53 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D56 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.430826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3932 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2066 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2259 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3932 -DE/DX = 0.0 ! ! R8 R(6,7) 1.087 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R10 R(6,9) 2.2066 -DE/DX = 0.0 ! ! R11 R(8,10) 2.2259 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R13 R(9,11) 1.087 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3932 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R18 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.939 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.5091 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.7242 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.9536 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.4958 -DE/DX = 0.0 ! ! A7 A(1,2,15) 89.4909 -DE/DX = 0.0 ! ! A8 A(1,4,5) 117.1456 -DE/DX = 0.0 ! ! A9 A(1,4,6) 122.2702 -DE/DX = 0.0 ! ! A10 A(5,4,6) 117.1457 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.7242 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.939 -DE/DX = 0.0 ! ! A13 A(4,6,9) 103.4958 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.4258 -DE/DX = 0.0 ! ! A15 A(7,6,9) 101.9537 -DE/DX = 0.0 ! ! A16 A(8,6,9) 90.5091 -DE/DX = 0.0 ! ! A17 A(6,8,10) 89.4909 -DE/DX = 0.0 ! ! A18 A(6,9,10) 90.5091 -DE/DX = 0.0 ! ! A19 A(6,9,11) 101.9536 -DE/DX = 0.0 ! ! A20 A(6,9,12) 103.4958 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.4258 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.939 -DE/DX = 0.0 ! ! A23 A(11,9,12) 119.7242 -DE/DX = 0.0 ! ! A24 A(8,10,9) 89.4909 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.1457 -DE/DX = 0.0 ! ! A26 A(9,12,14) 122.2702 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.1456 -DE/DX = 0.0 ! ! A28 A(1,14,12) 103.4958 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.5091 -DE/DX = 0.0 ! ! A30 A(1,14,16) 101.9536 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.939 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.7242 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.4258 -DE/DX = 0.0 ! ! A34 A(2,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 103.3869 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -105.7592 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -167.5004 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.0401 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -18.2065 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -176.6661 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) 94.2699 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) -64.1897 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -119.9849 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 115.124 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 124.8911 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -115.124 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 0.0 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) 0.0 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 119.9849 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -124.8911 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) 0.0 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 176.6662 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -34.04 -DE/DX = 0.0 ! ! D22 D(1,4,6,9) 64.1897 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) 18.2066 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) 167.5004 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) -94.2699 -DE/DX = 0.0 ! ! D26 D(4,6,8,10) 105.7593 -DE/DX = 0.0 ! ! D27 D(7,6,8,10) -103.3869 -DE/DX = 0.0 ! ! D28 D(9,6,8,10) 0.0 -DE/DX = 0.0 ! ! D29 D(4,6,9,10) -119.9849 -DE/DX = 0.0 ! ! D30 D(4,6,9,11) 124.8911 -DE/DX = 0.0 ! ! D31 D(4,6,9,12) 0.0 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) 115.124 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -124.8911 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 0.0 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -115.124 -DE/DX = 0.0 ! ! D37 D(8,6,9,12) 119.9849 -DE/DX = 0.0 ! ! D38 D(6,8,10,9) 0.0 -DE/DX = 0.0 ! ! D39 D(6,9,10,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,9,10,8) 103.3869 -DE/DX = 0.0 ! ! D41 D(12,9,10,8) -105.7592 -DE/DX = 0.0 ! ! D42 D(6,9,12,13) 94.2698 -DE/DX = 0.0 ! ! D43 D(6,9,12,14) -64.1898 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) -167.5004 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) 34.04 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -18.2066 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.6662 -DE/DX = 0.0 ! ! D48 D(9,12,14,1) 64.1898 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) -34.04 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) 176.6662 -DE/DX = 0.0 ! ! D51 D(13,12,14,1) -94.2698 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) 167.5004 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) 18.2066 -DE/DX = 0.0 ! ! D54 D(1,14,15,2) 0.0 -DE/DX = 0.0 ! ! D55 D(12,14,15,2) 105.7592 -DE/DX = 0.0 ! ! D56 D(16,14,15,2) -103.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d)|C6H10|LKB10|28-Oct -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.1031986365,-1.2202344893,0.1766 325279|H,-1.1128871318,-1.3003070421,1.2604889594|H,-1.3282295916,-2.1 471839069,-0.3445892384|C,-1.4284379611,-0.0001333588,-0.4121571203|H, -1.6148767945,-0.0001647295,-1.4872489402|C,-1.1034290257,1.2200439321 ,0.1766015329|H,-1.3286357377,2.1469376771,-0.3446432451|H,-1.11313233 49,1.3001418547,1.2604559547|C,1.1031790393,1.2202527816,0.1766806597| H,1.1127897659,1.3003529904,1.2605357266|H,1.3282471635,2.1471889109,- 0.3445485521|C,1.4284604227,0.000136902,-0.4120546238|H,1.6149758662,0 .0001405773,-1.4871331838|C,1.103410122,-1.2200256076,0.1767121996|H,1 .1130356271,-1.3000959621,1.2605693871|H,1.3286542072,-2.1469325299,-0 .3444930443||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=8 .853e-009|RMSF=4.448e-006|ZeroPoint=0.1407513|Thermal=0.1470856|Dipole =-0.0000008,0.0000047,0.0241264|DipoleDeriv=0.0858486,0.0090663,0.0601 146,-0.0200384,0.0687685,0.0417427,-0.1273175,0.028334,0.0897655,0.047 2991,-0.0380478,-0.0109085,-0.0161576,0.0148134,-0.0178415,0.0169174,0 .0271521,-0.1038576,0.0301581,-0.0937382,-0.0208388,-0.0478656,-0.0700 814,-0.0406795,-0.0115548,-0.0526257,0.0142171,-0.4489932,-0.0000373,- 0.0214249,-0.0000339,-0.0535568,0.0000001,0.2145965,0.000022,0.1362302 ,0.1224241,0.0000088,-0.0156144,0.0000078,0.0265145,-0.0000035,-0.0977 093,-0.0000113,-0.1364843,0.0858483,-0.0090622,0.0601225,0.0200371,0.0 687715,-0.0417307,-0.1273133,-0.0283569,0.0897691,0.0301308,0.0937569, -0.020849,0.0478846,-0.070053,0.0406778,-0.0115661,0.052626,0.0142144, 0.0472885,0.0380537,-0.0109127,0.0161642,0.014823,0.0178364,0.0169224, -0.0271521,-0.1038583,0.0858447,0.0090673,-0.0601148,-0.0200307,0.0687 692,-0.0417435,0.1273183,-0.0283322,0.089774,0.0472993,-0.0380455,0.01 09202,-0.0161593,0.0148129,0.0178372,-0.0169064,-0.027158,-0.1038587,0 .0301556,-0.0937415,0.0208424,-0.0478685,-0.0700797,0.0406783,0.011557 3,0.0526215,0.0142166,-0.4489793,-0.0000374,0.0213831,-0.0000411,-0.05 35563,0.0000042,-0.2146382,-0.0000184,0.1362162,0.122416,0.0000093,0.0 156328,0.0000104,0.0265145,-0.0000006,0.0977276,0.0000071,-0.1364761,0 .0858413,-0.0090653,-0.0601228,0.0200386,0.0687704,0.0417328,0.1273118 ,0.0283572,0.0897704,0.0472893,0.0380519,0.0109228,0.016165,0.0148238, -0.0178383,-0.0169117,0.0271515,-0.1038581,0.030129,0.0937609,0.020847 6,0.0478875,-0.0700544,-0.040672,0.0115659,-0.0526167,0.0142194|Polar= 72.8008857,-0.0007712,80.9643011,0.0006375,-0.0003315,55.2453277|PG=C0 1 [X(C6H10)]|NImag=1||0.07471761,0.03074664,0.69623777,0.06101333,-0.0 1700942,0.64174637,-0.01974936,-0.00890144,0.00865273,0.03360984,-0.00 029467,-0.06010702,0.01578528,-0.00122340,0.05441649,-0.00297386,0.017 79225,-0.33791370,0.00440967,-0.02158051,0.35748228,-0.03985408,-0.060 12119,-0.03435518,0.00067823,0.00093265,0.00049999,0.04207861,-0.04828 669,-0.26067029,-0.11671967,0.00106987,0.00452968,0.00259450,0.0528240 8,0.27677411,-0.03361859,-0.11829343,-0.12610415,-0.00669405,-0.025818 65,-0.01093178,0.03455643,0.12654728,0.12519065,-0.05351496,0.05621888 ,-0.03835377,0.00023341,-0.00059263,-0.00018188,0.00376052,-0.00831466 ,0.00468879,0.20270847,-0.00152190,-0.29581754,0.09388709,0.01166982,0 .00340435,-0.00066891,0.01389353,-0.01855550,0.01203382,-0.00004424,0. 68864091,-0.03781590,0.11954305,-0.16758351,-0.01152067,0.02973235,-0. 01230781,0.00565552,-0.01642024,0.00925996,0.12436583,0.00001143,0.650 81702,0.00171292,0.00083464,-0.00852032,0.00655182,0.00132272,-0.00073 563,-0.00417963,0.00028721,0.00126172,-0.04745049,0.00000047,-0.041532 99,0.03659962,0.00294163,0.00143648,0.03063449,0.00254595,-0.00436232, 0.00232567,-0.00048450,0.00115747,-0.00029031,0.00000039,-0.05836268,- 0.00000720,-0.00000162,0.06150807,-0.00135455,-0.00106847,-0.01245656, -0.00245048,0.00223265,0.00057446,0.00111760,0.00011878,0.00102138,-0. 05055063,-0.00000807,-0.31632320,0.05612193,0.00000884,0.33802132,0.04 437229,-0.02644471,0.01760210,-0.00870577,-0.00012964,-0.00008385,0.00 197175,0.00221521,-0.00061333,-0.05350462,0.00156684,-0.03779332,0.001 71361,-0.00294162,-0.00135468,0.07472942,0.02646460,-0.05881105,-0.000 62718,-0.00414081,0.00126846,-0.00127361,-0.00045662,-0.00332333,0.002 80987,-0.05617417,-0.29583356,-0.11954707,-0.00083480,0.00143504,0.001 06786,-0.03086273,0.69622774,0.01760129,0.00063248,0.01808685,-0.00103 563,0.00041324,0.00102707,-0.00331770,0.00414990,-0.00017648,-0.038334 61,-0.09389125,-0.16757822,-0.00851449,-0.03063647,-0.01245584,0.06101 099,0.01701984,0.64174569,0.00197208,0.00045754,-0.00331694,-0.0000610 5,0.00030327,-0.00048074,0.00054488,-0.00032242,-0.00025909,0.00376159 ,-0.01388922,0.00565278,-0.00417966,0.00048352,0.00111760,-0.03987472, 0.06016221,-0.03437883,0.04209877,-0.00221423,-0.00332385,-0.00415046, 0.00005859,0.00018580,0.00004232,0.00032274,-0.00122937,0.00079052,0.0 0831904,-0.01855646,0.01642207,-0.00028818,0.00115751,-0.00011857,0.04 832769,-0.26064398,0.11671645,-0.05286771,0.27674790,-0.00061274,-0.00 280990,-0.00017630,-0.00016806,-0.00049208,0.00035152,-0.00025895,-0.0 0079052,0.00060562,0.00469086,-0.01203227,0.00925986,0.00126167,0.0002 9054,0.00102138,-0.03364221,0.11829037,-0.12611009,0.03458175,-0.12654 450,0.12519708,-0.00870657,0.00413889,-0.00103565,0.00131379,0.0002028 8,0.00086097,-0.00006098,-0.00005864,-0.00016815,0.00023549,-0.0116707 3,-0.01151479,0.00655256,-0.00254395,-0.00244999,-0.01975115,0.0089093 7,0.00865543,0.00067861,-0.00107077,-0.00669895,0.03360951,0.00012774, 0.00126930,-0.00041346,-0.00020257,-0.00018552,0.00071474,-0.00030333, 0.00018575,0.00049205,0.00059202,0.00340152,-0.02973500,-0.00132068,-0 .00436318,-0.00223299,0.00030231,-0.06010639,-0.01579061,-0.00093337,0 .00452988,0.02581707,0.00121951,0.05441828,-0.00008408,0.00127360,0.00 102704,0.00086110,-0.00071456,0.00047418,-0.00048072,-0.00004240,0.000 35151,-0.00018202,0.00066855,-0.01230713,-0.00073516,-0.00232569,0.000 57458,-0.00297060,-0.01779988,-0.33791284,0.00050051,-0.00259481,-0.01 093240,0.00440565,0.02158896,0.35748129,-0.04222135,0.02894307,-0.0134 3187,0.00446327,0.00051711,-0.00009279,0.00244612,0.00019829,-0.001294 94,-0.01976526,-0.07027113,-0.00199918,0.00104332,-0.00030328,0.000105 53,0.07603960,0.03272382,0.01711052,-0.00658421,-0.00082270,0.00215253 ,-0.01637170,0.00105168,-0.00039339,0.07472657,0.02894297,-0.01861079, 0.00560387,-0.00393811,-0.00028163,0.00017709,-0.00208871,0.00032161,0 .00076902,0.00137428,0.02849489,0.00215990,-0.00044994,0.00037973,-0.0 0015923,-0.03270318,-0.03034608,-0.00616461,0.00776280,0.00020993,-0.0 0226329,0.00417062,-0.00038168,-0.00006220,0.03074367,0.69623966,0.013 42768,-0.00560116,0.00538254,-0.00197950,-0.00009104,-0.00019642,-0.00 016984,0.00012775,0.00001559,-0.00023415,0.01365848,-0.00074036,0.0006 7133,0.00021511,-0.00007852,-0.01710242,-0.00616558,-0.01856734,-0.002 84007,-0.00009239,-0.00042686,0.00991432,-0.00066496,-0.00201448,-0.06 105487,0.01701027,0.64173727,0.00446312,-0.00393803,0.00197993,-0.0011 6751,-0.00028843,0.00005255,-0.00031304,0.00000800,0.00025243,0.000850 66,0.00751450,0.00071624,0.00031523,0.00023877,-0.00006088,-0.01637001 ,-0.00417358,-0.00991527,-0.00073884,0.00012708,0.00003802,-0.00091010 ,-0.00036457,-0.00100968,-0.01974918,-0.00890054,-0.00862962,0.0336107 9,0.00051712,-0.00028161,0.00009108,-0.00028841,-0.00021844,0.00001087 ,0.00001983,0.00000091,0.00007013,-0.00006295,0.00081255,-0.00010585,0 .00002933,-0.00001474,0.00004053,-0.00105461,-0.00038263,-0.00066698,- 0.00004559,0.00008685,0.00010158,0.00036415,0.00084727,0.00001616,-0.0 0029364,-0.06010816,-0.01579222,-0.00122485,0.05441782,0.00009312,-0.0 0017737,-0.00019627,-0.00005263,-0.00001089,0.00012974,-0.00005431,0.0 0002041,0.00007198,0.00015560,0.00013731,0.00070251,-0.00020815,0.0001 5953,0.00017068,0.00039251,-0.00006249,-0.00201512,-0.00002186,-0.0001 3648,0.00024843,0.00100933,0.00001641,0.00213138,0.00299659,-0.0178000 6,-0.33791324,-0.00443273,0.02158816,0.35748064,0.00244603,-0.00208866 ,0.00017008,-0.00031303,0.00001984,0.00005428,-0.00031718,0.00001524,0 .00004663,-0.00000113,0.00294353,0.00083688,-0.00016023,-0.00000218,-0 .00010003,-0.00658295,-0.00776392,0.00283963,0.00072778,0.00022356,-0. 00045258,-0.00073883,0.00004543,0.00002180,-0.03985881,-0.06012871,0.0 3436302,0.00067777,0.00093080,-0.00049920,0.04208347,0.00019834,0.0003 2159,-0.00012775,0.00000800,0.00000091,-0.00002041,0.00001524,0.000006 35,0.00000565,-0.00014965,-0.00010048,-0.00006966,0.00004347,-0.000041 95,-0.00005279,0.00082140,0.00020860,-0.00009182,-0.00022351,0.0006495 7,-0.00006908,-0.00012723,0.00008683,-0.00013649,-0.04829407,-0.260664 41,0.11671969,0.00107023,0.00453027,-0.00259484,0.05283216,0.27676782, 0.00129511,-0.00076917,0.00001572,-0.00025246,-0.00007013,0.00007197,- 0.00004666,-0.00000565,0.00007103,-0.00009586,0.00132731,0.00038033,-0 .00000880,0.00001996,-0.00001638,-0.00215254,-0.00226424,-0.00042684,0 .00045259,-0.00006901,0.00043922,-0.00003810,0.00010158,0.00024843,0.0 3362604,0.11829264,-0.12610533,0.00669488,0.02581840,-0.01093197,-0.03 456380,-0.12654744,0.12519228,-0.01976540,0.00137449,0.00023273,0.0008 5072,-0.00006295,-0.00015559,-0.00000108,-0.00014965,0.00009583,-0.019 70723,0.00000452,0.00602082,0.00132039,0.00000016,-0.00022583,-0.01977 845,-0.00138364,0.00023018,-0.00000055,0.00014967,0.00009558,0.0008521 3,0.00006295,-0.00015562,-0.05352029,0.05622878,0.03836049,0.00023254, -0.00059054,0.00018277,0.00376126,-0.00831598,-0.00468897,0.20272637,- 0.07026982,0.02849457,-0.01366423,0.00751447,0.00081254,-0.00013677,0. 00294357,-0.00010051,-0.00132708,0.00000430,-0.06637940,0.00000147,0.0 0000017,-0.00036613,-0.00000003,0.07026092,0.02850806,0.01366354,-0.00 294360,-0.00010101,0.00132711,-0.00751451,0.00081113,0.00013674,-0.001 51425,-0.29582346,-0.09388421,0.01167008,0.00340362,0.00066942,0.01389 430,-0.01855542,-0.01203217,-0.00004774,0.68864104,0.00199948,-0.00216 057,-0.00073981,-0.00071642,0.00010584,0.00070245,-0.00083698,0.000069 65,0.00038032,-0.00602257,0.00000034,0.00655037,0.00062428,0.00000006, -0.00047273,0.00199732,0.00216022,-0.00074025,-0.00083690,-0.00006980, 0.00038028,-0.00071620,-0.00010598,0.00070245,0.03782403,-0.11953593,- 0.16757293,0.01152129,-0.02973283,-0.01230626,-0.00565629,0.01642040,0 .00925911,-0.12439774,-0.00001203,0.65079965,0.00104342,-0.00044999,-0 .00067123,0.00031520,0.00002934,0.00020815,-0.00016023,0.00004347,0.00 000878,0.00132037,0.00000016,-0.00062409,-0.00103769,-0.00000011,0.000 13979,0.00104325,0.00045008,-0.00067129,-0.00016023,-0.00004349,0.0000 0879,0.00031526,-0.00002927,0.00020812,0.00171206,0.00083473,0.0085211 7,0.00655160,0.00132290,0.00073603,-0.00417944,0.00028718,-0.00126207, -0.04745738,0.00000163,0.04155217,0.03660819,-0.00030325,0.00037972,-0 .00021514,0.00023878,-0.00001475,-0.00015951,-0.00000217,-0.00004195,- 0.00001996,0.00000016,-0.00036613,-0.00000006,-0.00000011,0.00011361,0 .00000002,0.00030338,0.00037987,0.00021501,0.00000215,-0.00004196,0.00 001996,-0.00023872,-0.00001479,0.00015955,0.00294390,0.00143577,-0.030 63461,0.00254618,-0.00436244,-0.00232536,-0.00048457,0.00115748,0.0002 9026,0.00000169,-0.05836288,0.00000061,-0.00000311,0.06150820,-0.00010 546,0.00015919,-0.00007857,0.00006089,-0.00004052,0.00017070,0.0001000 1,0.00005280,-0.00001637,0.00022591,0.00000002,-0.00047275,-0.00013986 ,0.,0.00034361,-0.00010544,-0.00015922,-0.00007857,0.00010002,-0.00005 278,-0.00001637,0.00006089,0.00004054,0.00017070,0.00135548,0.00106816 ,-0.01245516,0.00245084,-0.00223243,0.00057481,-0.00111795,-0.00011875 ,0.00102121,0.05056977,0.00000145,-0.31631663,-0.05614335,-0.00000172, 0.33801338,0.07603943,-0.03270302,0.01711013,-0.01637068,-0.00105475,- 0.00039338,-0.00658285,0.00082147,0.00215206,-0.01977827,0.07026177,-0 .00200050,0.00104318,0.00030341,0.00010550,-0.04221039,-0.02894784,-0. 01343004,0.00244577,-0.00019792,-0.00129479,0.00446262,-0.00051621,-0. 00009275,0.04437475,-0.02644509,-0.01759947,-0.00870589,-0.00012965,0. 00008316,0.00197147,0.00221553,0.00061343,-0.05350996,0.00156101,0.037 80140,0.00171277,-0.00294380,0.00135575,0.07473826,0.03272264,-0.03034 567,0.00616811,-0.00417333,-0.00038262,0.00006209,-0.00776412,0.000208 68,0.00226369,-0.00138339,0.02850746,-0.00216100,0.00045009,0.00037987 ,0.00015925,-0.02894713,-0.01862175,-0.00560580,0.00208912,0.00032194, -0.00076927,0.00393896,-0.00028098,-0.00017711,0.02646426,-0.05881103, 0.00063103,-0.00414084,0.00126854,0.00127329,-0.00045635,-0.00332352,- 0.00280982,-0.05618178,-0.29582785,0.11954617,-0.00083449,0.00143580,- 0.00106827,-0.03086302,0.69622620,-0.01710435,0.00616259,-0.01856766,0 .00991426,0.00066679,-0.00201446,-0.00283988,0.00009184,-0.00042691,-0 .00023153,-0.01365925,-0.00073994,0.00067136,-0.00021500,-0.00007852,0 .01342739,0.00560431,0.00538254,-0.00016987,-0.00012779,0.00001561,-0. 00197963,0.00009068,-0.00019641,-0.01760004,-0.00063236,0.01808432,0.0 0103502,-0.00041330,0.00102709,0.00331787,-0.00414967,-0.00017602,0.03 834417,0.09389458,-0.16757828,0.00851542,0.03063584,-0.01245590,-0.061 05110,-0.01702292,0.64173770,-0.01637097,0.00417023,-0.00991546,-0.000 91003,0.00036424,-0.00100968,-0.00073883,-0.00012723,0.00003804,0.0008 5206,-0.00751445,0.00071641,0.00031527,-0.00023871,-0.00006087,0.00446 247,0.00393898,0.00197984,-0.00031303,-0.00000805,0.00025244,-0.001167 62,0.00028825,0.00005254,-0.00870669,0.00413898,0.00103485,0.00131395, 0.00020286,-0.00086092,-0.00006103,-0.00005864,0.00016812,0.00023464,- 0.01167035,0.01151593,0.00655233,-0.00254404,0.00245048,-0.01975090,0. 00890786,-0.00863270,0.03361022,0.00105162,-0.00038159,0.00066505,-0.0 0036448,0.00084723,-0.00001632,0.00004543,0.00008683,-0.00010157,0.000 06296,0.00081114,0.00010598,-0.00002927,-0.00001480,-0.00004053,-0.000 51622,-0.00028096,-0.00009069,-0.00001990,0.00000091,-0.00007008,0.000 28823,-0.00021833,-0.00001085,0.00012778,0.00126931,0.00041346,-0.0002 0261,-0.00018562,-0.00071473,-0.00030328,0.00018573,-0.00049207,0.0005 8993,0.00340228,0.02973454,-0.00132081,-0.00436305,0.00223302,0.000301 27,-0.06010529,0.01578339,0.00122087,0.05441693,0.00039246,0.00006253, -0.00201511,0.00100933,-0.00001619,0.00213138,-0.00002189,0.00013648,0 .00024843,0.00015562,-0.00013728,0.00070250,-0.00020812,-0.00015956,0. 00017068,0.00009310,0.00017739,-0.00019628,-0.00005431,-0.00002042,0.0 0007198,-0.00005264,0.00001089,0.00012974,0.00008341,-0.00127327,0.001 02712,-0.00086105,0.00071459,0.00047405,0.00048070,0.00004240,0.000351 56,0.00018288,-0.00066973,-0.01230696,0.00073562,0.00232562,0.00057469 ,0.00299333,0.01779334,-0.33791404,-0.00442879,-0.02158114,0.35748156, -0.00658421,0.00776266,0.00283940,-0.00073885,-0.00004558,0.00002178,0 .00072778,-0.00022357,-0.00045258,-0.00000061,-0.00294347,0.00083694,- 0.00016022,0.00000215,-0.00010004,0.00244567,0.00208906,0.00016999,-0. 00031718,-0.00001530,0.00004663,-0.00031302,-0.00001990,0.00005428,0.0 0197180,0.00045743,0.00331707,-0.00006109,0.00030325,0.00048070,0.0005 4485,-0.00032246,0.00025909,0.00376230,-0.01389019,-0.00565281,-0.0041 7948,0.00048353,-0.00111799,-0.03987931,0.06017150,0.03438362,0.000678 16,-0.00093152,-0.00049965,0.04210342,-0.00082274,0.00020998,0.0000923 4,0.00012707,0.00008684,0.00013650,0.00022355,0.00064957,0.00006899,0. 00014966,-0.00010104,0.00006983,-0.00004350,-0.00004196,0.00005278,-0. 00019790,0.00032197,0.00012777,-0.00001530,0.00000634,-0.00000564,-0.0 0000806,0.00000091,0.00002042,-0.00221450,-0.00332367,0.00415038,0.000 05860,0.00018582,-0.00004231,0.00032281,-0.00122937,-0.00079045,0.0083 2006,-0.01855657,-0.01642069,-0.00028823,0.00115751,0.00011854,0.04833 685,-0.26064980,-0.11670973,-0.00107078,0.00452929,0.00259433,-0.05287 758,0.27675417,-0.00215295,0.00226382,-0.00042689,-0.00003808,-0.00010 158,0.00024843,0.00045256,0.00006908,0.00043922,-0.00009561,-0.0013273 2,0.00038037,-0.00000879,-0.00001996,-0.00001638,0.00129497,0.00076941 ,0.00001570,-0.00004666,0.00000564,0.00007103,-0.00025247,0.00007008,0 .00007196,0.00061295,0.00281002,-0.00017620,0.00016803,0.00049210,0.00 035155,0.00025894,0.00079054,0.00060565,-0.00469147,0.01203193,0.00925 921,-0.00126201,-0.00029050,0.00102121,0.03364727,-0.11828278,-0.12609 913,0.00669977,-0.02581745,-0.01093133,-0.03458645,0.12653695,0.125185 58||0.00000516,0.00000081,-0.00000317,0.00000096,-0.00000062,0.0000064 6,0.00000004,-0.00000619,-0.00000313,0.00000781,0.,0.00000857,-0.00000 167,0.00000001,-0.00000889,0.00000514,-0.00000089,-0.00000325,0.000000 01,0.00000625,-0.00000314,0.00000098,0.00000063,0.00000652,-0.00000509 ,-0.00000099,-0.00000320,-0.00000099,0.00000061,0.00000651,-0.00000003 ,0.00000625,-0.00000314,-0.00000784,0.00000005,0.00000853,0.00000167,0 .00000001,-0.00000888,-0.00000517,0.00000085,-0.00000316,-0.00000099,- 0.00000060,0.00000648,0.,-0.00000619,-0.00000311|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 15:34:17 2013.