Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5220. 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 30-Oct-2014 ****************************************** %chk=H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46246 -0.00099 0.29617 H -1.82633 -0.00101 1.32439 C -1.06968 -1.22163 -0.25298 H -0.89381 -1.29438 -1.32253 H -1.37897 -2.15226 0.217 C -1.07151 1.22037 -0.25303 H -0.89594 1.29345 -1.32259 H -1.38249 2.15019 0.21742 C 1.46246 0.00101 -0.29616 H 1.82636 0.00099 -1.32438 C 1.06984 1.22162 0.25298 H 1.37908 2.15225 -0.21702 H 0.89376 1.29439 1.3225 C 1.07134 -1.22038 0.25302 H 0.89595 -1.29345 1.32262 H 1.3824 -2.15019 -0.2174 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 F B 3 14 D B 6 11 F B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 estimate D2E/DX2 ! ! R2 R(1,3) 1.3949 estimate D2E/DX2 ! ! R3 R(1,6) 1.3951 estimate D2E/DX2 ! ! R4 R(3,4) 1.0864 estimate D2E/DX2 ! ! R5 R(3,5) 1.0875 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0863 estimate D2E/DX2 ! ! R8 R(6,8) 1.0875 estimate D2E/DX2 ! ! R9 R(6,11) 2.2003 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0907 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(9,14) 1.3951 estimate D2E/DX2 ! ! R13 R(11,12) 1.0875 estimate D2E/DX2 ! ! R14 R(11,13) 1.0863 estimate D2E/DX2 ! ! R15 R(14,15) 1.0863 estimate D2E/DX2 ! ! R16 R(14,16) 1.0875 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.7137 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.6859 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.1555 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.4575 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.9092 estimate D2E/DX2 ! ! A6 A(1,3,14) 100.5437 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.4702 estimate D2E/DX2 ! ! A8 A(4,3,14) 93.9524 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.2461 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.4583 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.8759 estimate D2E/DX2 ! ! A12 A(1,6,11) 100.5265 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.4955 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.9621 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.2724 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.7146 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.6848 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.1556 estimate D2E/DX2 ! ! A19 A(6,11,9) 100.5386 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.2436 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9399 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.9123 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.4615 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.4728 estimate D2E/DX2 ! ! A25 A(3,14,9) 100.5323 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.9734 estimate D2E/DX2 ! ! A27 A(3,14,16) 100.276 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.4544 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.8724 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.4928 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 167.8032 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 16.9111 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.498 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -30.3621 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 178.7458 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 70.3367 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.7864 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -16.903 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.5136 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 30.374 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.7426 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -70.326 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.1827 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.7664 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.4518 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 66.7664 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -172.2845 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.5026 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -177.4849 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.5358 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 59.246 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.181 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.4839 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.768 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.7681 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.5349 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.283 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.4506 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.2465 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.5016 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.5036 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -16.9002 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.8145 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -70.3312 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.735 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 30.3507 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.5102 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 167.7741 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 16.9134 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 70.3298 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -30.386 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 178.7534 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462455 -0.000994 0.296168 2 1 0 -1.826334 -0.001007 1.324387 3 6 0 -1.069679 -1.221625 -0.252979 4 1 0 -0.893807 -1.294378 -1.322529 5 1 0 -1.378974 -2.152255 0.216997 6 6 0 -1.071507 1.220366 -0.253030 7 1 0 -0.895935 1.293454 -1.322593 8 1 0 -1.382489 2.150187 0.217423 9 6 0 1.462460 0.001014 -0.296163 10 1 0 1.826359 0.000994 -1.324375 11 6 0 1.069839 1.221617 0.252984 12 1 0 1.379076 2.152250 -0.217020 13 1 0 0.893762 1.294388 1.322496 14 6 0 1.071341 -1.220376 0.253020 15 1 0 0.895949 -1.293452 1.322617 16 1 0 1.382401 -2.150189 -0.217402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090707 0.000000 3 C 1.394911 2.133194 0.000000 4 H 2.148577 3.090078 1.086352 0.000000 5 H 2.154335 2.460551 1.087480 1.827972 0.000000 6 C 1.395055 2.133017 2.441992 2.738493 3.419069 7 H 2.148704 3.089947 2.738592 2.587833 3.804809 8 H 2.154107 2.459675 3.418807 3.804641 4.302443 9 C 2.984290 3.666381 2.812195 2.878100 3.601895 10 H 3.666396 4.511996 3.321103 3.012855 4.157700 11 C 2.812322 3.321224 3.286787 3.559266 4.169052 12 H 3.601961 4.157776 4.169020 4.274037 5.130689 13 H 2.878041 3.012802 3.559149 4.110142 4.273968 14 C 2.812272 3.321326 2.200001 2.519849 2.621782 15 H 2.878561 3.013510 2.520190 3.193748 2.671182 16 H 3.602221 4.158374 2.622250 2.671112 2.795335 6 7 8 9 10 6 C 0.000000 7 H 1.086339 0.000000 8 H 1.087475 1.828216 0.000000 9 C 2.812413 2.878539 3.602284 0.000000 10 H 3.321487 3.013526 4.158471 1.090707 0.000000 11 C 2.200321 2.520292 2.622483 1.394842 2.133144 12 H 2.622034 2.671235 2.795530 2.154306 2.460528 13 H 2.519929 3.193667 2.671123 2.148555 3.090070 14 C 3.287112 3.559785 4.169322 1.395123 2.133066 15 H 3.559892 4.110969 4.274504 2.148727 3.089955 16 H 4.169361 4.274452 5.130977 2.154133 2.459690 11 12 13 14 15 11 C 0.000000 12 H 1.087478 0.000000 13 H 1.086349 1.827995 0.000000 14 C 2.441993 3.419100 2.738494 0.000000 15 H 2.738599 3.804833 2.587841 1.086343 0.000000 16 H 3.418777 4.302440 3.804624 1.087478 1.828194 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 1.462455 0.000993 0.296168 2 1 0 1.826334 0.001006 1.324387 3 6 0 1.069680 1.221624 -0.252979 4 1 0 0.893808 1.294378 -1.322529 5 1 0 1.378975 2.152254 0.216997 6 6 0 1.071506 -1.220367 -0.253030 7 1 0 0.895934 -1.293454 -1.322593 8 1 0 1.382488 -2.150188 0.217423 9 6 0 -1.462460 -0.001013 -0.296163 10 1 0 -1.826359 -0.000993 -1.324375 11 6 0 -1.069840 -1.221616 0.252984 12 1 0 -1.379077 -2.152249 -0.217020 13 1 0 -0.893763 -1.294387 1.322496 14 6 0 -1.071340 1.220377 0.253020 15 1 0 -0.895948 1.293453 1.322617 16 1 0 -1.382400 2.150190 -0.217402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761724 3.6114413 2.2871532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6160427039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612871913 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17650 -11.17586 -11.17561 -11.17536 -11.15905 Alpha occ. eigenvalues -- -11.15904 -1.08242 -1.03355 -0.93584 -0.87597 Alpha occ. eigenvalues -- -0.75463 -0.74210 -0.64624 -0.63130 -0.59782 Alpha occ. eigenvalues -- -0.57410 -0.52636 -0.51003 -0.50035 -0.49134 Alpha occ. eigenvalues -- -0.47661 -0.30355 -0.30072 Alpha virt. eigenvalues -- 0.15786 0.16015 0.27949 0.28476 0.30934 Alpha virt. eigenvalues -- 0.31815 0.32350 0.32516 0.37169 0.37718 Alpha virt. eigenvalues -- 0.38171 0.38243 0.41147 0.53128 0.53602 Alpha virt. eigenvalues -- 0.57293 0.58099 0.87236 0.87966 0.89230 Alpha virt. eigenvalues -- 0.94163 0.98514 0.99572 1.05707 1.06383 Alpha virt. eigenvalues -- 1.06815 1.07923 1.11572 1.13177 1.18018 Alpha virt. eigenvalues -- 1.24246 1.28507 1.29037 1.30248 1.32919 Alpha virt. eigenvalues -- 1.33543 1.36889 1.39115 1.39481 1.41858 Alpha virt. eigenvalues -- 1.44330 1.49704 1.60132 1.63045 1.63820 Alpha virt. eigenvalues -- 1.74623 1.86098 1.95405 2.21566 2.26176 Alpha virt. eigenvalues -- 2.63274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263414 0.403020 0.438867 -0.050169 -0.044475 0.439025 2 H 0.403020 0.471141 -0.041220 0.002136 -0.002089 -0.041255 3 C 0.438867 -0.041220 5.297868 0.393764 0.386975 -0.100237 4 H -0.050169 0.002136 0.393764 0.474397 -0.024052 0.000490 5 H -0.044475 -0.002089 0.386975 -0.024052 0.474899 0.002832 6 C 0.439025 -0.041255 -0.100237 0.000490 0.002832 5.297920 7 H -0.050156 0.002136 0.000496 0.001732 -0.000021 0.393752 8 H -0.044524 -0.002091 0.002835 -0.000021 -0.000052 0.386983 9 C -0.035557 0.000002 -0.034399 -0.003572 0.000480 -0.034371 10 H 0.000002 0.000003 0.000152 0.000263 -0.000007 0.000150 11 C -0.034377 0.000152 -0.015760 0.000315 0.000114 0.098699 12 H 0.000479 -0.000007 0.000113 -0.000005 0.000000 -0.006386 13 H -0.003574 0.000263 0.000315 0.000002 -0.000005 -0.012175 14 C -0.034394 0.000151 0.098913 -0.012185 -0.006400 -0.015754 15 H -0.003568 0.000262 -0.012176 0.000515 -0.000237 0.000314 16 H 0.000480 -0.000007 -0.006394 -0.000236 -0.000004 0.000114 7 8 9 10 11 12 1 C -0.050156 -0.044524 -0.035557 0.000002 -0.034377 0.000479 2 H 0.002136 -0.002091 0.000002 0.000003 0.000152 -0.000007 3 C 0.000496 0.002835 -0.034399 0.000152 -0.015760 0.000113 4 H 0.001732 -0.000021 -0.003572 0.000263 0.000315 -0.000005 5 H -0.000021 -0.000052 0.000480 -0.000007 0.000114 0.000000 6 C 0.393752 0.386983 -0.034371 0.000150 0.098699 -0.006386 7 H 0.474347 -0.024031 -0.003569 0.000262 -0.012165 -0.000237 8 H -0.024031 0.474934 0.000479 -0.000007 -0.006380 -0.000004 9 C -0.003569 0.000479 5.263412 0.403021 0.439035 -0.044479 10 H 0.000262 -0.000007 0.403021 0.471141 -0.041222 -0.002089 11 C -0.012165 -0.006380 0.439035 -0.041222 5.297836 0.386981 12 H -0.000237 -0.000004 -0.044479 -0.002089 0.386981 0.474887 13 H 0.000515 -0.000236 -0.050171 0.002136 0.393774 -0.024051 14 C 0.000314 0.000113 0.438857 -0.041253 -0.100237 0.002832 15 H 0.000002 -0.000005 -0.050154 0.002136 0.000497 -0.000021 16 H -0.000005 0.000000 -0.044521 -0.002091 0.002835 -0.000052 13 14 15 16 1 C -0.003574 -0.034394 -0.003568 0.000480 2 H 0.000263 0.000151 0.000262 -0.000007 3 C 0.000315 0.098913 -0.012176 -0.006394 4 H 0.000002 -0.012185 0.000515 -0.000236 5 H -0.000005 -0.006400 -0.000237 -0.000004 6 C -0.012175 -0.015754 0.000314 0.000114 7 H 0.000515 0.000314 0.000002 -0.000005 8 H -0.000236 0.000113 -0.000005 0.000000 9 C -0.050171 0.438857 -0.050154 -0.044521 10 H 0.002136 -0.041253 0.002136 -0.002091 11 C 0.393774 -0.100237 0.000497 0.002835 12 H -0.024051 0.002832 -0.000021 -0.000052 13 H 0.474380 0.000490 0.001732 -0.000021 14 C 0.000490 5.297953 0.393743 0.386977 15 H 0.001732 0.393743 0.474366 -0.024032 16 H -0.000021 0.386977 -0.024032 0.474947 Mulliken charges: 1 1 C -0.244493 2 H 0.207403 3 C -0.410113 4 H 0.216627 5 H 0.212042 6 C -0.410101 7 H 0.216628 8 H 0.212009 9 C -0.244493 10 H 0.207403 11 C -0.410095 12 H 0.212038 13 H 0.216628 14 C -0.410120 15 H 0.216626 16 H 0.212011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037090 3 C 0.018555 6 C 0.018536 9 C -0.037090 11 C 0.018572 14 C 0.018517 Electronic spatial extent (au): = 604.2302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0954 YY= -35.6278 ZZ= -36.7945 XY= -0.0078 XZ= 1.9412 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2562 YY= 3.2114 ZZ= 2.0448 XY= -0.0078 XZ= 1.9412 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0020 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0013 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -450.8500 YYYY= -314.7575 ZZZZ= -87.8643 XXXY= -0.0608 XXXZ= 13.9992 YYYX= -0.0085 YYYZ= 0.0036 ZZZX= 2.6035 ZZZY= 0.0019 XXYY= -118.0123 XXZZ= -80.2861 YYZZ= -70.2952 XXYZ= -0.0003 YYXZ= 4.1704 ZZXY= -0.0076 N-N= 2.256160427039D+02 E-N=-9.892120140617D+02 KE= 2.307629017586D+02 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 0.008023226 0.000179603 0.003735085 2 1 0.002378893 -0.000030293 -0.010132008 3 6 0.006461824 0.002617832 -0.001180164 4 1 -0.001246740 0.001024315 0.009509169 5 1 0.003534458 0.008448555 -0.003117231 6 6 0.006280802 -0.002847089 -0.001092941 7 1 -0.001219440 -0.001003782 0.009515014 8 1 0.003595035 -0.008402945 -0.003156797 9 6 -0.008023552 -0.000124983 -0.003735803 10 1 -0.002379406 0.000030218 0.010131884 11 6 -0.006387869 -0.002644676 0.001184773 12 1 -0.003537209 -0.008448540 0.003116650 13 1 0.001245757 -0.001024586 -0.009511272 14 6 -0.006353924 0.002820227 0.001089472 15 1 0.001221323 0.001003536 -0.009513312 16 1 -0.003593178 0.008402610 0.003157481 ------------------------------------------------------------------- Cartesian Forces: Max 0.010132008 RMS 0.005238292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014027451 RMS 0.004865114 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072003 RMS(Int)= 0.00013850 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461824 -0.001029 0.296257 2 1 0 -1.825748 -0.001093 1.324460 3 6 0 -1.068480 -1.221582 -0.252689 4 1 0 -0.892560 -1.294355 -1.322230 5 1 0 -1.377498 -2.152258 0.217377 6 6 0 -1.071397 1.220408 -0.253109 7 1 0 -0.895780 1.293477 -1.322666 8 1 0 -1.382697 2.150182 0.217228 9 6 0 1.461829 0.000979 -0.296252 10 1 0 1.825773 0.000908 -1.324448 11 6 0 1.069729 1.221659 0.253063 12 1 0 1.379284 2.152246 -0.216824 13 1 0 0.893607 1.294410 1.322569 14 6 0 1.070142 -1.220334 0.252730 15 1 0 0.894702 -1.293430 1.322318 16 1 0 1.380925 -2.150194 -0.217782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090707 0.000000 3 C 1.394923 2.133178 0.000000 4 H 2.148547 3.090038 1.086352 0.000000 5 H 2.154326 2.460503 1.087480 1.827991 0.000000 6 C 1.395043 2.133034 2.441992 2.738437 3.419055 7 H 2.148734 3.089987 2.738648 2.587833 3.804849 8 H 2.154116 2.459724 3.418822 3.804602 4.302444 9 C 2.983089 3.665361 2.810519 2.876398 3.600281 10 H 3.665376 4.511133 3.319615 3.011153 4.156235 11 C 2.811688 3.320662 3.285901 3.558433 4.168154 12 H 3.601630 4.157481 4.168398 4.273435 5.130022 13 H 2.877418 3.012179 3.558291 4.109386 4.273042 14 C 2.810596 3.319839 2.197533 2.517573 2.619288 15 H 2.876859 3.011808 2.517914 3.191855 2.668590 16 H 3.600607 4.156909 2.619756 2.668520 2.792537 6 7 8 9 10 6 C 0.000000 7 H 1.086339 0.000000 8 H 1.087475 1.828197 0.000000 9 C 2.811780 2.877915 3.601953 0.000000 10 H 3.320925 3.012903 4.158175 1.090707 0.000000 11 C 2.200143 2.520179 2.622561 1.394830 2.133161 12 H 2.622112 2.671382 2.795879 2.154315 2.460577 13 H 2.519816 3.193614 2.671270 2.148586 3.090110 14 C 3.286227 3.558927 4.168700 1.395136 2.133049 15 H 3.559058 4.110213 4.273902 2.148696 3.089915 16 H 4.168464 4.273526 5.130309 2.154123 2.459642 11 12 13 14 15 11 C 0.000000 12 H 1.087478 0.000000 13 H 1.086349 1.827975 0.000000 14 C 2.441994 3.419115 2.738550 0.000000 15 H 2.738543 3.804794 2.587841 1.086343 0.000000 16 H 3.418762 4.302440 3.804663 1.087478 1.828214 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 1.461824 0.001045 0.296257 2 1 0 1.825748 0.001111 1.324460 3 6 0 1.068475 1.221597 -0.252689 4 1 0 0.892555 1.294369 -1.322230 5 1 0 1.377489 2.152275 0.217377 6 6 0 1.071402 -1.220393 -0.253109 7 1 0 0.895785 -1.293462 -1.322666 8 1 0 1.382705 -2.150166 0.217227 9 6 0 -1.461829 -0.000973 -0.296252 10 1 0 -1.825773 -0.000904 -1.324448 11 6 0 -1.069724 -1.221653 0.253063 12 1 0 -1.379275 -2.152240 -0.216824 13 1 0 -0.893602 -1.294403 1.322569 14 6 0 -1.070147 1.220341 0.252730 15 1 0 -0.894707 1.293438 1.322318 16 1 0 -1.380933 2.150200 -0.217782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762373 3.6147972 2.2884820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6549089430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612941889 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0037 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 0.007897474 0.000458555 0.003729149 2 1 0.002382228 -0.000021997 -0.010130198 3 6 0.006661848 0.002486607 -0.001242710 4 1 -0.001331246 0.001012782 0.009489999 5 1 0.003491866 0.008448251 -0.003138087 6 6 0.006080775 -0.002988248 -0.001053953 7 1 -0.001203910 -0.001007641 0.009521257 8 1 0.003613063 -0.008402317 -0.003142861 9 6 -0.007898318 0.000154102 -0.003729907 10 1 -0.002382713 0.000038506 0.010130079 11 6 -0.006187562 -0.002785516 0.001145822 12 1 -0.003555286 -0.008447929 0.003102718 13 1 0.001230246 -0.001028457 -0.009517524 14 6 -0.006553570 0.002688802 0.001152087 15 1 0.001305798 0.000992127 -0.009494179 16 1 -0.003550693 0.008402372 0.003178308 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130198 RMS 0.005230592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013964408 RMS 0.004855312 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072004 RMS(Int)= 0.00013850 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461824 -0.000959 0.296257 2 1 0 -1.825748 -0.000921 1.324460 3 6 0 -1.069569 -1.221667 -0.253058 4 1 0 -0.893652 -1.294400 -1.322602 5 1 0 -1.379182 -2.152251 0.216801 6 6 0 -1.070308 1.220324 -0.252740 7 1 0 -0.894688 1.293432 -1.322294 8 1 0 -1.381013 2.150192 0.217803 9 6 0 1.461829 0.001049 -0.296252 10 1 0 1.825773 0.001080 -1.324448 11 6 0 1.068640 1.221574 0.252694 12 1 0 1.377600 2.152253 -0.217400 13 1 0 0.892515 1.294365 1.322197 14 6 0 1.071231 -1.220419 0.253099 15 1 0 0.895794 -1.293475 1.322690 16 1 0 1.382609 -2.150184 -0.217206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090707 0.000000 3 C 1.394898 2.133211 0.000000 4 H 2.148607 3.090118 1.086352 0.000000 5 H 2.154345 2.460599 1.087480 1.827952 0.000000 6 C 1.395068 2.133000 2.441992 2.738549 3.419084 7 H 2.148673 3.089907 2.738535 2.587833 3.804771 8 H 2.154097 2.459627 3.418793 3.804679 4.302443 9 C 2.983089 3.665361 2.811561 2.877477 3.601564 10 H 3.665376 4.511133 3.320540 3.012232 4.157405 11 C 2.810646 3.319737 3.285901 3.558409 4.168430 12 H 3.600346 4.156311 4.168122 4.273111 5.130022 13 H 2.876339 3.011100 3.558316 4.109386 4.273367 14 C 2.811639 3.320764 2.199822 2.519736 2.621860 15 H 2.877938 3.012887 2.520076 3.193694 2.671329 16 H 3.601890 4.158079 2.622328 2.671259 2.795685 6 7 8 9 10 6 C 0.000000 7 H 1.086339 0.000000 8 H 1.087475 1.828236 0.000000 9 C 2.810737 2.876837 3.600669 0.000000 10 H 3.320000 3.011824 4.157006 1.090707 0.000000 11 C 2.197854 2.518016 2.619990 1.394855 2.133127 12 H 2.619540 2.668643 2.792731 2.154297 2.460480 13 H 2.517654 3.191774 2.668530 2.148525 3.090030 14 C 3.286227 3.558952 4.168424 1.395111 2.133083 15 H 3.559033 4.110213 4.273577 2.148757 3.089995 16 H 4.168740 4.273850 5.130309 2.154142 2.459739 11 12 13 14 15 11 C 0.000000 12 H 1.087478 0.000000 13 H 1.086349 1.828015 0.000000 14 C 2.441994 3.419086 2.738439 0.000000 15 H 2.738656 3.804872 2.587841 1.086343 0.000000 16 H 3.418792 4.302441 3.804586 1.087478 1.828174 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 1.461824 0.000954 0.296257 2 1 0 1.825748 0.000917 1.324460 3 6 0 1.069564 1.221661 -0.253058 4 1 0 0.893647 1.294393 -1.322602 5 1 0 1.379173 2.152245 0.216801 6 6 0 1.070313 -1.220331 -0.252740 7 1 0 0.894693 -1.293439 -1.322294 8 1 0 1.381021 -2.150198 0.217803 9 6 0 -1.461829 -0.001065 -0.296252 10 1 0 -1.825773 -0.001098 -1.324448 11 6 0 -1.068635 -1.221589 0.252694 12 1 0 -1.377591 -2.152270 -0.217400 13 1 0 -0.892510 -1.294379 1.322197 14 6 0 -1.071235 1.220404 0.253099 15 1 0 -0.895799 1.293460 1.322690 16 1 0 -1.382617 2.150168 -0.217207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762370 3.6147975 2.2884820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6549063286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612941619 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0037 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 0.007898010 -0.000099341 0.003729177 2 1 0.002382209 -0.000038579 -0.010130202 3 6 0.006261591 0.002758595 -0.001141229 4 1 -0.001231241 0.001028194 0.009515418 5 1 0.003552538 0.008447950 -0.003103298 6 6 0.006480205 -0.002715739 -0.001155566 7 1 -0.001303885 -0.000992381 0.009495893 8 1 0.003552603 -0.008402707 -0.003177603 9 6 -0.007897821 -0.000403791 -0.003729856 10 1 -0.002382749 0.000021924 0.010130072 11 6 -0.006587649 -0.002513525 0.001247324 12 1 -0.003494675 -0.008448236 0.003137485 13 1 0.001330240 -0.001013060 -0.009492111 14 6 -0.006153971 0.002961305 0.001050506 15 1 0.001205806 0.001007403 -0.009519553 16 1 -0.003611209 0.008401988 0.003143543 ------------------------------------------------------------------- Cartesian Forces: Max 0.010130202 RMS 0.005230172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013910398 RMS 0.004855250 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05354 0.00762 0.01415 0.01747 0.02209 Eigenvalues --- 0.02268 0.03384 0.04466 0.05866 0.05998 Eigenvalues --- 0.06049 0.06115 0.06794 0.06965 0.07165 Eigenvalues --- 0.07842 0.07985 0.07990 0.08290 0.08376 Eigenvalues --- 0.09078 0.09235 0.11258 0.14092 0.14980 Eigenvalues --- 0.15305 0.17010 0.22066 0.34731 0.34731 Eigenvalues --- 0.35106 0.35106 0.35106 0.35106 0.35238 Eigenvalues --- 0.35238 0.35239 0.35240 0.42620 0.46074 Eigenvalues --- 0.46452 0.46493 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62383 -0.61110 0.11133 0.11129 -0.10981 A19 R12 R2 R3 R11 1 -0.10979 0.09456 0.09452 -0.09409 -0.09405 RFO step: Lambda0=5.119930838D-07 Lambda=-1.22153911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.03879413 RMS(Int)= 0.00074828 Iteration 2 RMS(Cart)= 0.00103767 RMS(Int)= 0.00008961 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06114 -0.01035 0.00000 -0.01893 -0.01893 2.04221 R2 2.63600 -0.01329 0.00000 -0.01622 -0.01622 2.61978 R3 2.63627 -0.01346 0.00000 -0.01537 -0.01537 2.62091 R4 2.05291 -0.00963 0.00000 -0.01730 -0.01730 2.03561 R5 2.05504 -0.00958 0.00000 -0.01695 -0.01695 2.03809 R6 4.15740 -0.01403 0.00000 -0.20694 -0.20693 3.95047 R7 2.05288 -0.00963 0.00000 -0.01725 -0.01725 2.03563 R8 2.05503 -0.00958 0.00000 -0.01693 -0.01693 2.03810 R9 4.15800 -0.01397 0.00000 -0.20058 -0.20059 3.95741 R10 2.06114 -0.01035 0.00000 -0.01893 -0.01893 2.04221 R11 2.63587 -0.01332 0.00000 -0.01516 -0.01516 2.62071 R12 2.63640 -0.01343 0.00000 -0.01642 -0.01642 2.61998 R13 2.05504 -0.00958 0.00000 -0.01694 -0.01694 2.03810 R14 2.05290 -0.00963 0.00000 -0.01726 -0.01726 2.03565 R15 2.05289 -0.00963 0.00000 -0.01729 -0.01729 2.03560 R16 2.05503 -0.00958 0.00000 -0.01694 -0.01694 2.03809 A1 2.05449 0.00033 0.00000 0.00579 0.00580 2.06029 A2 2.05401 0.00039 0.00000 0.00617 0.00617 2.06018 A3 2.13201 -0.00049 0.00000 -0.01729 -0.01749 2.11452 A4 2.08493 0.00033 0.00000 -0.00307 -0.00339 2.08154 A5 2.09281 -0.00028 0.00000 -0.00901 -0.00907 2.08374 A6 1.75482 -0.00047 0.00000 0.01123 0.01138 1.76620 A7 1.99788 0.00038 0.00000 -0.00184 -0.00196 1.99592 A8 1.63978 0.00039 0.00000 0.01690 0.01688 1.65666 A9 1.74962 -0.00074 0.00000 0.00087 0.00085 1.75047 A10 2.08494 0.00033 0.00000 -0.00356 -0.00386 2.08108 A11 2.09223 -0.00024 0.00000 -0.00840 -0.00847 2.08376 A12 1.75452 -0.00046 0.00000 0.01016 0.01029 1.76480 A13 1.99832 0.00035 0.00000 -0.00218 -0.00232 1.99600 A14 1.63995 0.00038 0.00000 0.01786 0.01785 1.65780 A15 1.75008 -0.00077 0.00000 0.00146 0.00144 1.75152 A16 2.05451 0.00034 0.00000 0.00594 0.00595 2.06046 A17 2.05399 0.00039 0.00000 0.00602 0.00602 2.06001 A18 2.13202 -0.00049 0.00000 -0.01729 -0.01749 2.11452 A19 1.75473 -0.00048 0.00000 0.01009 0.01022 1.76495 A20 1.74958 -0.00073 0.00000 0.00167 0.00166 1.75124 A21 1.63956 0.00039 0.00000 0.01802 0.01800 1.65756 A22 2.09286 -0.00028 0.00000 -0.00867 -0.00873 2.08413 A23 2.08500 0.00033 0.00000 -0.00358 -0.00388 2.08112 A24 1.99793 0.00038 0.00000 -0.00201 -0.00216 1.99577 A25 1.75462 -0.00046 0.00000 0.01130 0.01144 1.76606 A26 1.64014 0.00038 0.00000 0.01676 0.01674 1.65688 A27 1.75015 -0.00078 0.00000 0.00066 0.00063 1.75078 A28 2.08487 0.00033 0.00000 -0.00306 -0.00338 2.08150 A29 2.09217 -0.00024 0.00000 -0.00874 -0.00880 2.08337 A30 1.99828 0.00035 0.00000 -0.00200 -0.00212 1.99616 D1 2.92872 -0.00008 0.00000 -0.02153 -0.02151 2.90721 D2 0.29515 -0.00112 0.00000 0.00954 0.00951 0.30466 D3 -1.59694 0.00020 0.00000 0.00446 0.00448 -1.59246 D4 -0.52992 0.00086 0.00000 -0.03949 -0.03942 -0.56934 D5 3.11970 -0.00018 0.00000 -0.00842 -0.00840 3.11130 D6 1.22761 0.00114 0.00000 -0.01350 -0.01343 1.21418 D7 -2.92843 0.00006 0.00000 0.02275 0.02273 -2.90570 D8 -0.29501 0.00114 0.00000 -0.00888 -0.00885 -0.30386 D9 1.59721 -0.00020 0.00000 -0.00358 -0.00358 1.59363 D10 0.53013 -0.00087 0.00000 0.04077 0.04070 0.57083 D11 -3.11965 0.00020 0.00000 0.00914 0.00913 -3.11052 D12 -1.22742 -0.00114 0.00000 0.01444 0.01439 -1.21303 D13 -0.94567 -0.00087 0.00000 -0.01158 -0.01159 -0.95726 D14 1.16529 -0.00051 0.00000 -0.00826 -0.00820 1.15709 D15 -3.09712 -0.00019 0.00000 -0.00627 -0.00627 -3.10339 D16 1.16529 -0.00051 0.00000 -0.00825 -0.00820 1.15710 D17 -3.00693 -0.00016 0.00000 -0.00492 -0.00481 -3.01174 D18 -0.98616 0.00017 0.00000 -0.00293 -0.00288 -0.98903 D19 -3.09770 -0.00015 0.00000 -0.00603 -0.00604 -3.10373 D20 -0.98674 0.00020 0.00000 -0.00270 -0.00265 -0.98938 D21 1.03404 0.00053 0.00000 -0.00072 -0.00072 1.03332 D22 0.94564 0.00087 0.00000 0.01022 0.01022 0.95586 D23 3.09768 0.00016 0.00000 0.00491 0.00491 3.10259 D24 -1.16532 0.00052 0.00000 0.00732 0.00728 -1.15804 D25 -1.16532 0.00052 0.00000 0.00733 0.00729 -1.15803 D26 0.98672 -0.00020 0.00000 0.00203 0.00198 0.98870 D27 3.00690 0.00016 0.00000 0.00444 0.00435 3.01125 D28 3.09710 0.00019 0.00000 0.00515 0.00514 3.10224 D29 -1.03405 -0.00052 0.00000 -0.00016 -0.00017 -1.03421 D30 0.98614 -0.00016 0.00000 0.00225 0.00220 0.98834 D31 1.59704 -0.00019 0.00000 -0.00352 -0.00352 1.59352 D32 -0.29496 0.00113 0.00000 -0.00893 -0.00890 -0.30386 D33 -2.92891 0.00008 0.00000 0.02295 0.02293 -2.90599 D34 -1.22751 -0.00113 0.00000 0.01447 0.01442 -1.21309 D35 -3.11951 0.00019 0.00000 0.00905 0.00904 -3.11047 D36 0.52972 -0.00086 0.00000 0.04094 0.04087 0.57059 D37 -1.59715 0.00021 0.00000 0.00453 0.00456 -1.59260 D38 2.92821 -0.00006 0.00000 -0.02133 -0.02131 2.90690 D39 0.29520 -0.00113 0.00000 0.00949 0.00946 0.30466 D40 1.22749 0.00114 0.00000 -0.01346 -0.01339 1.21409 D41 -0.53034 0.00087 0.00000 -0.03932 -0.03925 -0.56959 D42 3.11984 -0.00020 0.00000 -0.00850 -0.00849 3.11135 Item Value Threshold Converged? Maximum Force 0.014029 0.000450 NO RMS Force 0.004865 0.000300 NO Maximum Displacement 0.102655 0.001800 NO RMS Displacement 0.039573 0.001200 NO Predicted change in Energy=-6.023390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424452 -0.001354 0.301267 2 1 0 -1.791536 -0.001940 1.317704 3 6 0 -1.015356 -1.208192 -0.244711 4 1 0 -0.854402 -1.277673 -1.307548 5 1 0 -1.324833 -2.131141 0.219586 6 6 0 -1.018923 1.207345 -0.244764 7 1 0 -0.859649 1.277378 -1.307829 8 1 0 -1.330645 2.129268 0.220084 9 6 0 1.424455 0.000619 -0.301264 10 1 0 1.791554 0.000300 -1.317696 11 6 0 1.017228 1.208622 0.244775 12 1 0 1.327406 2.131214 -0.219776 13 1 0 0.857612 1.278364 1.307816 14 6 0 1.017046 -1.206918 0.244696 15 1 0 0.856418 -1.276698 1.307555 16 1 0 1.328083 -2.129198 -0.219894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 C 1.386328 2.120999 0.000000 4 H 2.131251 3.065561 1.077199 0.000000 5 H 2.133679 2.440732 1.078510 1.811588 0.000000 6 C 1.386924 2.121464 2.415539 2.707747 3.384479 7 H 2.131513 3.065696 2.707863 2.555056 3.763960 8 H 2.134231 2.441155 3.384387 3.764002 4.260413 9 C 2.911927 3.600509 2.723435 2.799969 3.517709 10 H 3.600519 4.447906 3.238903 2.938435 4.076536 11 C 2.725626 3.241265 3.195620 3.477696 4.079204 12 H 3.520235 4.079460 4.079312 4.190948 5.039354 13 H 2.803326 2.942323 3.478693 4.037876 4.191901 14 C 2.723508 3.239051 2.090498 2.432444 2.517780 15 H 2.800265 2.938838 2.432645 3.125007 2.582945 16 H 3.517922 4.076942 2.518050 2.582890 2.689072 6 7 8 9 10 6 C 0.000000 7 H 1.077210 0.000000 8 H 1.078515 1.811649 0.000000 9 C 2.725707 2.803643 3.520444 0.000000 10 H 3.241438 2.942770 4.079877 1.080692 0.000000 11 C 2.094173 2.436796 2.522044 1.386818 2.121541 12 H 2.521789 2.587683 2.694201 2.134360 2.441650 13 H 2.436582 3.128991 2.587599 2.131450 3.065780 14 C 3.195843 3.479087 4.079510 1.386435 2.120921 15 H 3.478084 4.038369 4.191234 2.131315 3.065476 16 H 4.079408 4.192198 5.039538 2.133548 2.440233 11 12 13 14 15 11 C 0.000000 12 H 1.078514 0.000000 13 H 1.077217 1.811518 0.000000 14 C 2.415541 3.384551 2.707817 0.000000 15 H 2.707800 3.764098 2.555062 1.077191 0.000000 16 H 3.384315 4.260411 3.763870 1.078511 1.811718 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 1.427697 0.001424 0.285492 2 1 0 1.806002 0.002016 1.297806 3 6 0 1.012538 1.208248 -0.255917 4 1 0 0.839833 1.277732 -1.316908 5 1 0 1.327094 2.131207 0.204937 6 6 0 1.016203 -1.207288 -0.256030 7 1 0 0.845182 -1.277318 -1.317269 8 1 0 1.333085 -2.129202 0.205333 9 6 0 -1.427700 -0.000662 -0.285489 10 1 0 -1.806020 -0.000350 -1.297798 11 6 0 -1.014409 -1.208653 0.256002 12 1 0 -1.329669 -2.131253 -0.205098 13 1 0 -0.843041 -1.278397 1.317211 14 6 0 -1.014327 1.206888 0.255942 15 1 0 -0.841954 1.276666 1.316959 16 1 0 -1.330521 2.129158 -0.205172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5722582 3.8715697 2.4090288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8347897903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000001 -0.004967 -0.000025 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618445741 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0022 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 0.001215403 0.000801394 0.002980078 2 1 0.000496244 0.000008048 -0.003430372 3 6 0.004806480 -0.001677820 -0.001075252 4 1 -0.001157779 0.000095954 0.002541871 5 1 0.001134155 0.001965265 -0.001045494 6 6 0.004264167 0.000852757 -0.000705388 7 1 -0.000908558 -0.000088098 0.002598932 8 1 0.001228366 -0.001974822 -0.001000931 9 6 -0.001216739 0.000651083 -0.002980273 10 1 -0.000496558 0.000042006 0.003430318 11 6 -0.004326943 0.000964852 0.000756507 12 1 -0.001198033 -0.001998019 0.000977855 13 1 0.000924332 -0.000101545 -0.002598227 14 6 -0.004741620 -0.001566038 0.001024582 15 1 0.001142385 0.000082977 -0.002542644 16 1 -0.001165303 0.001942005 0.001068436 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806480 RMS 0.002013526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005539841 RMS 0.001297583 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05356 0.00785 0.01442 0.01869 0.02215 Eigenvalues --- 0.02262 0.03391 0.04442 0.05913 0.06078 Eigenvalues --- 0.06106 0.06114 0.06885 0.07078 0.07086 Eigenvalues --- 0.07789 0.07983 0.07992 0.08289 0.08418 Eigenvalues --- 0.09139 0.09236 0.11354 0.14249 0.14848 Eigenvalues --- 0.15205 0.16956 0.22073 0.34731 0.34737 Eigenvalues --- 0.35106 0.35106 0.35106 0.35165 0.35238 Eigenvalues --- 0.35238 0.35240 0.35419 0.42454 0.45899 Eigenvalues --- 0.46462 0.47567 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62011 -0.61406 0.11173 0.11169 -0.10967 A19 R12 R2 R3 R11 1 -0.10964 0.09477 0.09473 -0.09399 -0.09394 RFO step: Lambda0=2.501352312D-07 Lambda=-2.08312903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02829492 RMS(Int)= 0.00022721 Iteration 2 RMS(Cart)= 0.00020621 RMS(Int)= 0.00013712 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 -0.00339 0.00000 -0.00904 -0.00904 2.03317 R2 2.61978 -0.00059 0.00000 0.00700 0.00700 2.62678 R3 2.62091 -0.00147 0.00000 0.00607 0.00607 2.62698 R4 2.03561 -0.00269 0.00000 -0.00582 -0.00582 2.02979 R5 2.03809 -0.00246 0.00000 -0.00440 -0.00440 2.03369 R6 3.95047 -0.00543 0.00000 -0.16857 -0.16858 3.78189 R7 2.03563 -0.00270 0.00000 -0.00581 -0.00581 2.02982 R8 2.03810 -0.00247 0.00000 -0.00447 -0.00447 2.03363 R9 3.95741 -0.00554 0.00000 -0.17286 -0.17286 3.78456 R10 2.04221 -0.00340 0.00000 -0.00904 -0.00904 2.03317 R11 2.62071 -0.00141 0.00000 0.00625 0.00625 2.62695 R12 2.61998 -0.00066 0.00000 0.00682 0.00682 2.62680 R13 2.03810 -0.00247 0.00000 -0.00447 -0.00447 2.03363 R14 2.03565 -0.00271 0.00000 -0.00583 -0.00583 2.02982 R15 2.03560 -0.00268 0.00000 -0.00581 -0.00581 2.02979 R16 2.03809 -0.00246 0.00000 -0.00441 -0.00441 2.03369 A1 2.06029 -0.00005 0.00000 0.00143 0.00148 2.06177 A2 2.06018 -0.00006 0.00000 0.00123 0.00128 2.06146 A3 2.11452 0.00023 0.00000 -0.00882 -0.00913 2.10539 A4 2.08154 -0.00016 0.00000 -0.00725 -0.00774 2.07380 A5 2.08374 0.00028 0.00000 -0.00309 -0.00320 2.08055 A6 1.76620 -0.00041 0.00000 0.01148 0.01158 1.77778 A7 1.99592 -0.00014 0.00000 -0.00981 -0.01005 1.98588 A8 1.65666 0.00084 0.00000 0.02550 0.02552 1.68219 A9 1.75047 -0.00037 0.00000 0.00204 0.00200 1.75247 A10 2.08108 -0.00007 0.00000 -0.00683 -0.00732 2.07376 A11 2.08376 0.00023 0.00000 -0.00326 -0.00336 2.08041 A12 1.76480 -0.00026 0.00000 0.01249 0.01259 1.77739 A13 1.99600 -0.00011 0.00000 -0.00963 -0.00984 1.98616 A14 1.65780 0.00059 0.00000 0.02449 0.02451 1.68231 A15 1.75152 -0.00044 0.00000 0.00110 0.00106 1.75259 A16 2.06046 -0.00009 0.00000 0.00096 0.00102 2.06148 A17 2.06001 -0.00002 0.00000 0.00169 0.00174 2.06175 A18 2.11452 0.00023 0.00000 -0.00882 -0.00914 2.10539 A19 1.76495 -0.00027 0.00000 0.01236 0.01246 1.77741 A20 1.75124 -0.00041 0.00000 0.00139 0.00136 1.75260 A21 1.65756 0.00060 0.00000 0.02472 0.02474 1.68230 A22 2.08413 0.00021 0.00000 -0.00360 -0.00371 2.08042 A23 2.08112 -0.00007 0.00000 -0.00687 -0.00736 2.07376 A24 1.99577 -0.00010 0.00000 -0.00942 -0.00964 1.98613 A25 1.76606 -0.00040 0.00000 0.01161 0.01171 1.77777 A26 1.65688 0.00083 0.00000 0.02528 0.02531 1.68219 A27 1.75078 -0.00039 0.00000 0.00173 0.00169 1.75247 A28 2.08150 -0.00016 0.00000 -0.00721 -0.00769 2.07380 A29 2.08337 0.00030 0.00000 -0.00274 -0.00284 2.08053 A30 1.99616 -0.00016 0.00000 -0.01003 -0.01026 1.98590 D1 2.90721 -0.00047 0.00000 -0.03465 -0.03457 2.87264 D2 0.30466 -0.00038 0.00000 0.00928 0.00924 0.31390 D3 -1.59246 0.00022 0.00000 0.00044 0.00042 -1.59204 D4 -0.56934 -0.00011 0.00000 -0.05508 -0.05495 -0.62429 D5 3.11130 -0.00002 0.00000 -0.01115 -0.01115 3.10015 D6 1.21418 0.00059 0.00000 -0.01999 -0.01997 1.19421 D7 -2.90570 0.00037 0.00000 0.03369 0.03361 -2.87209 D8 -0.30386 0.00045 0.00000 -0.00925 -0.00920 -0.31306 D9 1.59363 -0.00016 0.00000 -0.00095 -0.00093 1.59270 D10 0.57083 0.00000 0.00000 0.05408 0.05396 0.62479 D11 -3.11052 0.00008 0.00000 0.01115 0.01114 -3.09937 D12 -1.21303 -0.00053 0.00000 0.01944 0.01942 -1.19361 D13 -0.95726 0.00004 0.00000 -0.00022 -0.00024 -0.95750 D14 1.15709 0.00002 0.00000 0.00198 0.00205 1.15914 D15 -3.10339 -0.00001 0.00000 -0.00189 -0.00189 -3.10528 D16 1.15710 0.00002 0.00000 0.00197 0.00204 1.15914 D17 -3.01174 0.00000 0.00000 0.00417 0.00432 -3.00742 D18 -0.98903 -0.00003 0.00000 0.00030 0.00039 -0.98865 D19 -3.10373 0.00001 0.00000 -0.00158 -0.00158 -3.10531 D20 -0.98938 -0.00001 0.00000 0.00062 0.00071 -0.98867 D21 1.03332 -0.00004 0.00000 -0.00325 -0.00323 1.03009 D22 0.95586 0.00005 0.00000 0.00074 0.00077 0.95662 D23 3.10259 0.00004 0.00000 0.00162 0.00163 3.10421 D24 -1.15804 0.00001 0.00000 -0.00180 -0.00186 -1.15991 D25 -1.15803 0.00001 0.00000 -0.00180 -0.00187 -1.15991 D26 0.98870 -0.00001 0.00000 -0.00092 -0.00101 0.98768 D27 3.01125 -0.00003 0.00000 -0.00434 -0.00450 3.00675 D28 3.10224 0.00006 0.00000 0.00194 0.00194 3.10418 D29 -1.03421 0.00004 0.00000 0.00282 0.00280 -1.03141 D30 0.98834 0.00002 0.00000 -0.00060 -0.00069 0.98766 D31 1.59352 -0.00015 0.00000 -0.00085 -0.00082 1.59269 D32 -0.30386 0.00045 0.00000 -0.00928 -0.00924 -0.31310 D33 -2.90599 0.00038 0.00000 0.03397 0.03389 -2.87210 D34 -1.21309 -0.00052 0.00000 0.01950 0.01947 -1.19362 D35 -3.11047 0.00007 0.00000 0.01107 0.01106 -3.09941 D36 0.57059 0.00001 0.00000 0.05432 0.05419 0.62478 D37 -1.59260 0.00023 0.00000 0.00057 0.00054 -1.59206 D38 2.90690 -0.00046 0.00000 -0.03436 -0.03428 2.87262 D39 0.30466 -0.00039 0.00000 0.00925 0.00920 0.31386 D40 1.21409 0.00059 0.00000 -0.01991 -0.01989 1.19420 D41 -0.56959 -0.00010 0.00000 -0.05484 -0.05471 -0.62430 D42 3.11135 -0.00003 0.00000 -0.01123 -0.01123 3.10012 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.085673 0.001800 NO RMS Displacement 0.028292 0.001200 NO Predicted change in Energy=-1.125153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398367 -0.001170 0.303117 2 1 0 -1.772719 -0.001515 1.311800 3 6 0 -0.971127 -1.208264 -0.237788 4 1 0 -0.834003 -1.279685 -1.300721 5 1 0 -1.283223 -2.129663 0.222411 6 6 0 -0.973622 1.207035 -0.237543 7 1 0 -0.837100 1.279089 -1.300525 8 1 0 -1.287123 2.127552 0.223395 9 6 0 1.398367 0.000852 -0.303116 10 1 0 1.772724 0.001103 -1.311798 11 6 0 0.971892 1.208397 0.237625 12 1 0 1.284090 2.129405 -0.223216 13 1 0 0.835258 1.280174 1.300612 14 6 0 0.972856 -1.206904 0.237706 15 1 0 0.835843 -1.278604 1.300633 16 1 0 1.286260 -2.127810 -0.222591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075910 0.000000 3 C 1.390031 2.121324 0.000000 4 H 2.127299 3.056170 1.074118 0.000000 5 H 2.133132 2.440366 1.076180 1.801164 0.000000 6 C 1.390137 2.121229 2.415300 2.708065 3.382449 7 H 2.127382 3.056072 2.708190 2.558776 3.760046 8 H 2.133117 2.439949 3.382337 3.759988 4.257216 9 C 2.861686 3.558617 2.660964 2.760158 3.464996 10 H 3.558619 4.410606 3.185088 2.904405 4.028992 11 C 2.661854 3.186005 3.137130 3.437778 4.028451 12 H 3.465827 4.030035 4.028182 4.155627 4.992929 13 H 2.761507 2.905925 3.438317 4.013259 4.156617 14 C 2.660972 3.185094 2.001291 2.374194 2.437542 15 H 2.760175 2.904423 2.374200 3.091186 2.525333 16 H 3.464994 4.029000 2.437538 2.525312 2.607734 6 7 8 9 10 6 C 0.000000 7 H 1.074133 0.000000 8 H 1.076149 1.801317 0.000000 9 C 2.661862 2.761527 3.465822 0.000000 10 H 3.186018 2.905952 4.030046 1.075910 0.000000 11 C 2.002701 2.375575 2.438893 1.390124 2.121226 12 H 2.438901 2.526477 2.609713 2.133115 2.439968 13 H 2.375567 3.092362 2.526449 2.127370 3.056068 14 C 3.137155 3.438351 4.028189 1.390044 2.121328 15 H 3.437812 4.013297 4.155637 2.127312 3.056173 16 H 4.028459 4.156629 4.992926 2.133133 2.440346 11 12 13 14 15 11 C 0.000000 12 H 1.076150 0.000000 13 H 1.074134 1.801304 0.000000 14 C 2.415301 3.382347 2.708184 0.000000 15 H 2.708075 3.759996 2.558778 1.074118 0.000000 16 H 3.382440 4.257216 3.760041 1.076180 1.801177 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 1.404205 0.000296 0.274810 2 1 0 1.798855 0.000378 1.275726 3 6 0 0.966868 1.207669 -0.257330 4 1 0 0.808347 1.279210 -1.317275 5 1 0 1.288762 2.128861 0.196490 6 6 0 0.967884 -1.207631 -0.257185 7 1 0 0.809875 -1.279566 -1.317195 8 1 0 1.290066 -2.128355 0.197308 9 6 0 -1.404205 0.000010 -0.274809 10 1 0 -1.798859 0.000022 -1.275724 11 6 0 -0.967636 -1.207814 0.257182 12 1 0 -1.289645 -2.128615 -0.197277 13 1 0 -0.809603 -1.279710 1.317192 14 6 0 -0.967115 1.207487 0.257333 15 1 0 -0.808615 1.279068 1.317277 16 1 0 -1.289186 2.128600 -0.196521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5831093 4.0912525 2.4896304 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2856815028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000003 -0.004375 0.000317 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619200904 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0016 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 -0.002564394 0.000272427 0.000271474 2 1 0.000027462 -0.000020360 0.000026642 3 6 -0.000209668 0.000784064 -0.000557112 4 1 -0.000744452 -0.000129069 -0.000262095 5 1 -0.000621349 0.000422115 0.000002456 6 6 -0.000415631 -0.001079408 -0.000455884 7 1 -0.000659465 0.000141265 -0.000226466 8 1 -0.000593673 -0.000395947 0.000000386 9 6 0.002564120 0.000256512 -0.000271296 10 1 -0.000027559 -0.000019391 -0.000026698 11 6 0.000415790 -0.001066920 0.000463522 12 1 0.000593590 -0.000396058 -0.000002913 13 1 0.000659125 0.000141144 0.000226487 14 6 0.000210159 0.000796546 0.000549426 15 1 0.000744793 -0.000128967 0.000262048 16 1 0.000621153 0.000422048 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564394 RMS 0.000690731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953450 RMS 0.000592351 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05341 0.00807 0.01406 0.01993 0.02221 Eigenvalues --- 0.02280 0.03380 0.04401 0.05944 0.06086 Eigenvalues --- 0.06114 0.06351 0.06974 0.07007 0.07255 Eigenvalues --- 0.07716 0.07987 0.07992 0.08409 0.08479 Eigenvalues --- 0.09223 0.10008 0.11463 0.14729 0.14732 Eigenvalues --- 0.15102 0.16959 0.22073 0.34731 0.34737 Eigenvalues --- 0.35106 0.35106 0.35106 0.35164 0.35238 Eigenvalues --- 0.35238 0.35240 0.35426 0.42315 0.45787 Eigenvalues --- 0.46462 0.47552 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.61781 -0.61750 0.11125 0.11119 -0.10874 A19 R12 R2 R3 R11 1 -0.10869 0.09493 0.09489 -0.09384 -0.09379 RFO step: Lambda0=1.924171208D-07 Lambda=-2.84131174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940732 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00002 0.00000 -0.00014 -0.00014 2.03303 R2 2.62678 -0.00046 0.00000 -0.00251 -0.00251 2.62427 R3 2.62698 -0.00074 0.00000 -0.00268 -0.00268 2.62430 R4 2.02979 0.00017 0.00000 0.00005 0.00005 2.02984 R5 2.03369 -0.00018 0.00000 -0.00089 -0.00089 2.03279 R6 3.78189 0.00295 0.00000 0.03963 0.03963 3.82153 R7 2.02982 0.00015 0.00000 0.00001 0.00001 2.02982 R8 2.03363 -0.00017 0.00000 -0.00085 -0.00085 2.03277 R9 3.78456 0.00295 0.00000 0.03668 0.03668 3.82124 R10 2.03317 0.00002 0.00000 -0.00014 -0.00014 2.03303 R11 2.62695 -0.00073 0.00000 -0.00267 -0.00267 2.62429 R12 2.62680 -0.00048 0.00000 -0.00253 -0.00253 2.62428 R13 2.03363 -0.00017 0.00000 -0.00085 -0.00085 2.03278 R14 2.02982 0.00015 0.00000 0.00001 0.00001 2.02982 R15 2.02979 0.00017 0.00000 0.00005 0.00005 2.02984 R16 2.03369 -0.00018 0.00000 -0.00089 -0.00089 2.03279 A1 2.06177 0.00034 0.00000 0.00142 0.00142 2.06319 A2 2.06146 0.00038 0.00000 0.00162 0.00162 2.06308 A3 2.10539 -0.00086 0.00000 -0.00340 -0.00340 2.10199 A4 2.07380 0.00013 0.00000 0.00086 0.00085 2.07465 A5 2.08055 -0.00069 0.00000 -0.00392 -0.00392 2.07663 A6 1.77778 0.00034 0.00000 0.00096 0.00096 1.77875 A7 1.98588 0.00003 0.00000 0.00067 0.00067 1.98654 A8 1.68219 0.00021 0.00000 0.00097 0.00097 1.68316 A9 1.75247 0.00041 0.00000 0.00255 0.00255 1.75503 A10 2.07376 0.00017 0.00000 0.00098 0.00098 2.07474 A11 2.08041 -0.00069 0.00000 -0.00386 -0.00387 2.07654 A12 1.77739 0.00038 0.00000 0.00141 0.00141 1.77881 A13 1.98616 0.00003 0.00000 0.00053 0.00053 1.98668 A14 1.68231 0.00013 0.00000 0.00074 0.00073 1.68305 A15 1.75259 0.00039 0.00000 0.00224 0.00225 1.75484 A16 2.06148 0.00038 0.00000 0.00162 0.00162 2.06310 A17 2.06175 0.00034 0.00000 0.00142 0.00142 2.06317 A18 2.10539 -0.00086 0.00000 -0.00340 -0.00340 2.10199 A19 1.77741 0.00038 0.00000 0.00141 0.00141 1.77882 A20 1.75260 0.00039 0.00000 0.00222 0.00223 1.75483 A21 1.68230 0.00013 0.00000 0.00073 0.00073 1.68303 A22 2.08042 -0.00069 0.00000 -0.00387 -0.00387 2.07655 A23 2.07376 0.00017 0.00000 0.00099 0.00098 2.07474 A24 1.98613 0.00003 0.00000 0.00054 0.00054 1.98667 A25 1.77777 0.00034 0.00000 0.00096 0.00096 1.77873 A26 1.68219 0.00021 0.00000 0.00098 0.00098 1.68317 A27 1.75247 0.00041 0.00000 0.00257 0.00257 1.75504 A28 2.07380 0.00013 0.00000 0.00085 0.00085 2.07465 A29 2.08053 -0.00069 0.00000 -0.00391 -0.00391 2.07662 A30 1.98590 0.00003 0.00000 0.00066 0.00066 1.98655 D1 2.87264 -0.00046 0.00000 -0.00237 -0.00237 2.87027 D2 0.31390 0.00049 0.00000 0.00181 0.00181 0.31571 D3 -1.59204 0.00005 0.00000 -0.00031 -0.00030 -1.59234 D4 -0.62429 -0.00082 0.00000 -0.00313 -0.00313 -0.62743 D5 3.10015 0.00013 0.00000 0.00105 0.00105 3.10120 D6 1.19421 -0.00031 0.00000 -0.00107 -0.00107 1.19315 D7 -2.87209 0.00042 0.00000 0.00179 0.00179 -2.87030 D8 -0.31306 -0.00048 0.00000 -0.00238 -0.00238 -0.31544 D9 1.59270 -0.00003 0.00000 -0.00031 -0.00032 1.59238 D10 0.62479 0.00079 0.00000 0.00259 0.00259 0.62738 D11 -3.09937 -0.00011 0.00000 -0.00158 -0.00158 -3.10095 D12 -1.19361 0.00033 0.00000 0.00049 0.00049 -1.19312 D13 -0.95750 -0.00064 0.00000 -0.00238 -0.00238 -0.95987 D14 1.15914 -0.00035 0.00000 -0.00092 -0.00092 1.15821 D15 -3.10528 -0.00017 0.00000 0.00056 0.00056 -3.10472 D16 1.15914 -0.00035 0.00000 -0.00092 -0.00092 1.15822 D17 -3.00742 -0.00005 0.00000 0.00053 0.00053 -3.00688 D18 -0.98865 0.00012 0.00000 0.00202 0.00202 -0.98663 D19 -3.10531 -0.00017 0.00000 0.00057 0.00057 -3.10473 D20 -0.98867 0.00012 0.00000 0.00203 0.00203 -0.98665 D21 1.03009 0.00030 0.00000 0.00351 0.00351 1.03360 D22 0.95662 0.00066 0.00000 0.00316 0.00316 0.95979 D23 3.10421 0.00019 0.00000 0.00030 0.00030 3.10452 D24 -1.15991 0.00035 0.00000 0.00153 0.00153 -1.15838 D25 -1.15991 0.00035 0.00000 0.00153 0.00153 -1.15837 D26 0.98768 -0.00012 0.00000 -0.00132 -0.00132 0.98636 D27 3.00675 0.00003 0.00000 -0.00010 -0.00010 3.00665 D28 3.10418 0.00020 0.00000 0.00032 0.00032 3.10450 D29 -1.03141 -0.00027 0.00000 -0.00254 -0.00254 -1.03395 D30 0.98766 -0.00012 0.00000 -0.00132 -0.00131 0.98634 D31 1.59269 -0.00003 0.00000 -0.00032 -0.00032 1.59238 D32 -0.31310 -0.00048 0.00000 -0.00236 -0.00235 -0.31545 D33 -2.87210 0.00042 0.00000 0.00178 0.00179 -2.87031 D34 -1.19362 0.00033 0.00000 0.00049 0.00049 -1.19313 D35 -3.09941 -0.00011 0.00000 -0.00155 -0.00155 -3.10096 D36 0.62478 0.00079 0.00000 0.00259 0.00259 0.62737 D37 -1.59206 0.00005 0.00000 -0.00030 -0.00030 -1.59236 D38 2.87262 -0.00046 0.00000 -0.00237 -0.00237 2.87025 D39 0.31386 0.00049 0.00000 0.00184 0.00184 0.31570 D40 1.19420 -0.00031 0.00000 -0.00107 -0.00107 1.19314 D41 -0.62430 -0.00082 0.00000 -0.00314 -0.00314 -0.62744 D42 3.10012 0.00013 0.00000 0.00108 0.00107 3.10119 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.024207 0.001800 NO RMS Displacement 0.009408 0.001200 NO Predicted change in Energy=-1.424123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409454 -0.001033 0.302336 2 1 0 -1.783832 -0.001301 1.310931 3 6 0 -0.981532 -1.205982 -0.239396 4 1 0 -0.846406 -1.277682 -1.302592 5 1 0 -1.296027 -2.125624 0.221577 6 6 0 -0.983194 1.204591 -0.239245 7 1 0 -0.848101 1.276690 -1.302410 8 1 0 -1.298816 2.123677 0.222048 9 6 0 1.409455 0.000996 -0.302336 10 1 0 1.783835 0.001325 -1.310930 11 6 0 0.981470 1.205963 0.239334 12 1 0 1.295776 2.125541 -0.221875 13 1 0 0.846260 1.277788 1.302504 14 6 0 0.983257 -1.204610 0.239307 15 1 0 0.848246 -1.276586 1.302498 16 1 0 1.299070 -2.123759 -0.221750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075836 0.000000 3 C 1.388702 2.120956 0.000000 4 H 2.126653 3.055883 1.074144 0.000000 5 H 2.129149 2.436676 1.075707 1.801182 0.000000 6 C 1.388718 2.120906 2.410574 2.703905 3.376471 7 H 2.126712 3.055880 2.703971 2.554373 3.754852 8 H 2.129103 2.436481 3.376422 3.754790 4.249302 9 C 2.883034 3.577669 2.679100 2.779288 3.480895 10 H 3.577671 4.427460 3.202035 2.924738 4.044507 11 C 2.679053 3.201983 3.146432 3.447776 4.035688 12 H 3.480716 4.044371 4.035527 4.163991 4.998649 13 H 2.779202 2.924640 3.447809 4.022694 4.164253 14 C 2.679111 3.202048 2.022264 2.393837 2.458397 15 H 2.779311 2.924766 2.393848 3.107787 2.546990 16 H 3.480911 4.044530 2.458409 2.546985 2.632693 6 7 8 9 10 6 C 0.000000 7 H 1.074136 0.000000 8 H 1.075698 1.801250 0.000000 9 C 2.679066 2.779227 3.480731 0.000000 10 H 3.202001 2.924674 4.044395 1.075836 0.000000 11 C 2.022113 2.393597 2.458089 1.388713 2.120910 12 H 2.458079 2.546431 2.632295 2.129105 2.436501 13 H 2.393584 3.107480 2.546421 2.126710 3.055886 14 C 3.146457 3.447842 4.035548 1.388707 2.120952 15 H 3.447808 4.022730 4.164017 2.126655 3.055877 16 H 4.035710 4.164280 4.998668 2.129146 2.436656 11 12 13 14 15 11 C 0.000000 12 H 1.075698 0.000000 13 H 1.074137 1.801244 0.000000 14 C 2.410574 3.376428 2.703971 0.000000 15 H 2.703907 3.754792 2.554375 1.074143 0.000000 16 H 3.376465 4.249302 3.754851 1.075707 1.801187 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 1.414576 0.000173 0.277390 2 1 0 1.806713 0.000183 1.279214 3 6 0 0.977869 1.205396 -0.256669 4 1 0 0.824025 1.277215 -1.317310 5 1 0 1.301008 2.124835 0.198700 6 6 0 0.978095 -1.205177 -0.256606 7 1 0 0.824199 -1.277158 -1.317220 8 1 0 1.301268 -2.124467 0.199016 9 6 0 -1.414576 -0.000153 -0.277389 10 1 0 -1.806715 -0.000223 -1.279212 11 6 0 -0.977808 -1.205394 0.256605 12 1 0 -1.300761 -2.124769 -0.199002 13 1 0 -0.823880 -1.277337 1.317219 14 6 0 -0.978156 1.205180 0.256669 15 1 0 -0.824341 1.277038 1.317311 16 1 0 -1.301517 2.124533 -0.198714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5965656 4.0257255 2.4701006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7445732447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001072 -0.000008 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316705 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 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 0.000500372 0.000005496 0.000366007 2 1 -0.000000823 -0.000006440 0.000013047 3 6 0.000058768 -0.000501133 -0.000174578 4 1 0.000127057 -0.000008436 -0.000061189 5 1 -0.000018533 -0.000242313 0.000045660 6 6 0.000081494 0.000487547 -0.000158561 7 1 0.000107558 0.000011269 -0.000066499 8 1 -0.000033553 0.000252352 0.000028880 9 6 -0.000500341 -0.000002650 -0.000365939 10 1 0.000000764 -0.000004649 -0.000013079 11 6 -0.000083850 0.000493930 0.000161305 12 1 0.000034056 0.000251714 -0.000029720 13 1 -0.000106538 0.000010271 0.000065847 14 6 -0.000056258 -0.000494565 0.000171802 15 1 -0.000128035 -0.000009402 0.000061858 16 1 0.000017861 -0.000242991 -0.000044841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501133 RMS 0.000214263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653933 RMS 0.000187006 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05342 0.00796 0.01304 0.01801 0.02222 Eigenvalues --- 0.02276 0.03388 0.04399 0.05953 0.06084 Eigenvalues --- 0.06122 0.06522 0.06975 0.07030 0.07210 Eigenvalues --- 0.07706 0.07983 0.07988 0.08391 0.08481 Eigenvalues --- 0.09232 0.10484 0.11481 0.14717 0.15092 Eigenvalues --- 0.15941 0.16944 0.22075 0.34731 0.34737 Eigenvalues --- 0.35106 0.35106 0.35106 0.35211 0.35238 Eigenvalues --- 0.35238 0.35240 0.35481 0.42380 0.45809 Eigenvalues --- 0.46462 0.48343 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A12 1 -0.61914 0.61604 0.11199 0.11194 -0.10828 A19 R3 R11 R12 R2 1 -0.10823 -0.09447 -0.09442 0.09431 0.09427 RFO step: Lambda0=4.129041727D-10 Lambda=-1.29791371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139273 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00002 0.00002 2.03305 R2 2.62427 0.00065 0.00000 0.00117 0.00117 2.62544 R3 2.62430 0.00065 0.00000 0.00112 0.00112 2.62542 R4 2.02984 0.00008 0.00000 0.00017 0.00017 2.03000 R5 2.03279 0.00023 0.00000 0.00055 0.00055 2.03335 R6 3.82153 -0.00041 0.00000 -0.00075 -0.00075 3.82077 R7 2.02982 0.00008 0.00000 0.00017 0.00017 2.02999 R8 2.03277 0.00024 0.00000 0.00057 0.00057 2.03334 R9 3.82124 -0.00039 0.00000 -0.00030 -0.00030 3.82094 R10 2.03303 0.00001 0.00000 0.00002 0.00002 2.03305 R11 2.62429 0.00065 0.00000 0.00113 0.00113 2.62541 R12 2.62428 0.00064 0.00000 0.00117 0.00117 2.62544 R13 2.03278 0.00024 0.00000 0.00057 0.00057 2.03334 R14 2.02982 0.00008 0.00000 0.00017 0.00017 2.02999 R15 2.02984 0.00008 0.00000 0.00017 0.00017 2.03000 R16 2.03279 0.00023 0.00000 0.00055 0.00055 2.03335 A1 2.06319 -0.00011 0.00000 -0.00052 -0.00052 2.06266 A2 2.06308 -0.00010 0.00000 -0.00045 -0.00045 2.06263 A3 2.10199 0.00026 0.00000 0.00189 0.00189 2.10388 A4 2.07465 -0.00005 0.00000 0.00035 0.00035 2.07500 A5 2.07663 0.00016 0.00000 0.00079 0.00079 2.07742 A6 1.77875 -0.00014 0.00000 -0.00165 -0.00165 1.77710 A7 1.98654 -0.00003 0.00000 0.00011 0.00011 1.98666 A8 1.68316 0.00003 0.00000 -0.00052 -0.00052 1.68264 A9 1.75503 -0.00004 0.00000 -0.00005 -0.00005 1.75497 A10 2.07474 -0.00005 0.00000 0.00027 0.00026 2.07500 A11 2.07654 0.00016 0.00000 0.00090 0.00090 2.07745 A12 1.77881 -0.00014 0.00000 -0.00178 -0.00178 1.77703 A13 1.98668 -0.00004 0.00000 0.00001 0.00001 1.98670 A14 1.68305 0.00005 0.00000 -0.00041 -0.00041 1.68264 A15 1.75484 -0.00003 0.00000 0.00010 0.00010 1.75494 A16 2.06310 -0.00010 0.00000 -0.00046 -0.00046 2.06264 A17 2.06317 -0.00011 0.00000 -0.00051 -0.00051 2.06266 A18 2.10199 0.00026 0.00000 0.00189 0.00189 2.10388 A19 1.77882 -0.00014 0.00000 -0.00179 -0.00179 1.77703 A20 1.75483 -0.00002 0.00000 0.00011 0.00011 1.75493 A21 1.68303 0.00005 0.00000 -0.00040 -0.00040 1.68263 A22 2.07655 0.00016 0.00000 0.00090 0.00090 2.07745 A23 2.07474 -0.00005 0.00000 0.00026 0.00026 2.07500 A24 1.98667 -0.00004 0.00000 0.00002 0.00002 1.98669 A25 1.77873 -0.00013 0.00000 -0.00164 -0.00164 1.77710 A26 1.68317 0.00003 0.00000 -0.00052 -0.00053 1.68265 A27 1.75504 -0.00004 0.00000 -0.00006 -0.00006 1.75498 A28 2.07465 -0.00005 0.00000 0.00035 0.00035 2.07500 A29 2.07662 0.00016 0.00000 0.00080 0.00080 2.07742 A30 1.98655 -0.00003 0.00000 0.00011 0.00011 1.98666 D1 2.87027 0.00006 0.00000 0.00122 0.00122 2.87149 D2 0.31571 -0.00007 0.00000 -0.00112 -0.00112 0.31459 D3 -1.59234 0.00000 0.00000 -0.00030 -0.00030 -1.59264 D4 -0.62743 0.00021 0.00000 0.00398 0.00398 -0.62345 D5 3.10120 0.00008 0.00000 0.00164 0.00164 3.10284 D6 1.19315 0.00015 0.00000 0.00246 0.00246 1.19561 D7 -2.87030 -0.00005 0.00000 -0.00129 -0.00129 -2.87158 D8 -0.31544 0.00006 0.00000 0.00089 0.00089 -0.31455 D9 1.59238 0.00000 0.00000 0.00021 0.00021 1.59260 D10 0.62738 -0.00020 0.00000 -0.00403 -0.00403 0.62335 D11 -3.10095 -0.00009 0.00000 -0.00186 -0.00186 -3.10281 D12 -1.19312 -0.00015 0.00000 -0.00253 -0.00253 -1.19566 D13 -0.95987 0.00018 0.00000 0.00082 0.00082 -0.95906 D14 1.15821 0.00010 0.00000 0.00060 0.00060 1.15881 D15 -3.10472 0.00007 0.00000 0.00056 0.00056 -3.10416 D16 1.15822 0.00010 0.00000 0.00059 0.00060 1.15881 D17 -3.00688 0.00002 0.00000 0.00038 0.00038 -3.00651 D18 -0.98663 -0.00001 0.00000 0.00034 0.00034 -0.98629 D19 -3.10473 0.00007 0.00000 0.00057 0.00057 -3.10417 D20 -0.98665 -0.00001 0.00000 0.00035 0.00035 -0.98630 D21 1.03360 -0.00004 0.00000 0.00031 0.00031 1.03391 D22 0.95979 -0.00018 0.00000 -0.00056 -0.00056 0.95922 D23 3.10452 -0.00007 0.00000 -0.00019 -0.00019 3.10433 D24 -1.15838 -0.00010 0.00000 -0.00025 -0.00025 -1.15862 D25 -1.15837 -0.00010 0.00000 -0.00025 -0.00025 -1.15862 D26 0.98636 0.00001 0.00000 0.00012 0.00012 0.98648 D27 3.00665 -0.00002 0.00000 0.00006 0.00006 3.00671 D28 3.10450 -0.00007 0.00000 -0.00018 -0.00018 3.10432 D29 -1.03395 0.00004 0.00000 0.00019 0.00019 -1.03376 D30 0.98634 0.00001 0.00000 0.00013 0.00013 0.98647 D31 1.59238 0.00000 0.00000 0.00022 0.00022 1.59260 D32 -0.31545 0.00006 0.00000 0.00089 0.00090 -0.31456 D33 -2.87031 -0.00005 0.00000 -0.00128 -0.00128 -2.87159 D34 -1.19313 -0.00015 0.00000 -0.00253 -0.00253 -1.19566 D35 -3.10096 -0.00009 0.00000 -0.00185 -0.00185 -3.10281 D36 0.62737 -0.00020 0.00000 -0.00402 -0.00402 0.62334 D37 -1.59236 0.00000 0.00000 -0.00029 -0.00029 -1.59265 D38 2.87025 0.00006 0.00000 0.00123 0.00123 2.87148 D39 0.31570 -0.00007 0.00000 -0.00111 -0.00111 0.31459 D40 1.19314 0.00015 0.00000 0.00247 0.00247 1.19560 D41 -0.62744 0.00021 0.00000 0.00399 0.00399 -0.62345 D42 3.10119 0.00008 0.00000 0.00164 0.00164 3.10284 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.004666 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-6.494315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407301 -0.000996 0.302499 2 1 0 -1.781363 -0.001249 1.311222 3 6 0 -0.981274 -1.207157 -0.239619 4 1 0 -0.845297 -1.279067 -1.302781 5 1 0 -1.295957 -2.126977 0.221554 6 6 0 -0.983020 1.205770 -0.239615 7 1 0 -0.847061 1.277846 -1.302763 8 1 0 -1.298998 2.125147 0.221555 9 6 0 1.407302 0.001034 -0.302499 10 1 0 1.781366 0.001387 -1.311222 11 6 0 0.981299 1.207148 0.239708 12 1 0 1.295961 2.127015 -0.221386 13 1 0 0.845231 1.278948 1.302860 14 6 0 0.982996 -1.205778 0.239527 15 1 0 0.847127 -1.277966 1.302683 16 1 0 1.298996 -2.125109 -0.221723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389322 2.121194 0.000000 4 H 2.127496 3.056477 1.074232 0.000000 5 H 2.130433 2.437564 1.076000 1.801567 0.000000 6 C 1.389311 2.121166 2.412927 2.706234 3.379025 7 H 2.127480 3.056456 2.706201 2.556913 3.757375 8 H 2.130438 2.437542 3.379035 3.757408 4.252125 9 C 2.878891 3.573750 2.677493 2.777305 3.480039 10 H 3.573751 4.423828 3.200170 2.922155 4.043421 11 C 2.677492 3.200105 3.148065 3.449201 4.037650 12 H 3.480016 4.043306 4.037676 4.166028 5.001068 13 H 2.777206 2.921981 3.449069 4.023765 4.165841 14 C 2.677496 3.200173 2.021865 2.393060 2.458161 15 H 2.777312 2.922163 2.393065 3.106887 2.546070 16 H 3.480044 4.043429 2.458167 2.546068 2.632542 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075999 1.801586 0.000000 9 C 2.677495 2.777215 3.480021 0.000000 10 H 3.200110 2.921993 4.043315 1.075846 0.000000 11 C 2.021955 2.393139 2.458212 1.389308 2.121167 12 H 2.458207 2.546175 2.632492 2.130439 2.437550 13 H 2.393133 3.106947 2.546171 2.127479 3.056458 14 C 3.148073 3.449080 4.037682 1.389325 2.121194 15 H 3.449212 4.023778 4.166037 2.127498 3.056476 16 H 4.037657 4.165850 5.001074 2.130432 2.437555 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074227 1.801584 0.000000 14 C 2.412927 3.379038 2.706201 0.000000 15 H 2.706235 3.757410 2.556914 1.074232 0.000000 16 H 3.379022 4.252125 3.757374 1.076000 1.801570 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 1.412366 0.000033 0.277896 2 1 0 1.803974 -0.000005 1.279938 3 6 0 0.977762 1.206503 -0.256674 4 1 0 0.823302 1.278545 -1.317300 5 1 0 1.301068 2.126093 0.198961 6 6 0 0.977872 -1.206424 -0.256764 7 1 0 0.823333 -1.278368 -1.317379 8 1 0 1.301225 -2.126032 0.198799 9 6 0 -1.412366 -0.000067 -0.277896 10 1 0 -1.803975 -0.000129 -1.279937 11 6 0 -0.977785 -1.206490 0.256763 12 1 0 -1.301068 -2.126126 -0.198794 13 1 0 -0.823234 -1.278422 1.317378 14 6 0 -0.977848 1.206437 0.256674 15 1 0 -0.823399 1.278492 1.317300 16 1 0 -1.301226 2.125999 -0.198967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887699 4.0314191 2.4703071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7161023244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000121 0.000040 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321873 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 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 -0.000082830 0.000014662 -0.000061411 2 1 0.000004684 -0.000002353 0.000010288 3 6 0.000146761 0.000154568 0.000047355 4 1 -0.000018421 0.000011263 0.000000838 5 1 -0.000014942 0.000037898 0.000006098 6 6 0.000125407 -0.000171198 0.000055615 7 1 -0.000014561 -0.000007484 -0.000000935 8 1 -0.000014753 -0.000038007 0.000005252 9 6 0.000082812 0.000010543 0.000061420 10 1 -0.000004713 -0.000001745 -0.000010303 11 6 -0.000126443 -0.000168151 -0.000054370 12 1 0.000015283 -0.000038388 -0.000005619 13 1 0.000014972 -0.000007766 0.000000924 14 6 -0.000145647 0.000157640 -0.000048608 15 1 0.000018041 0.000011007 -0.000000815 16 1 0.000014350 0.000037513 -0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171198 RMS 0.000067937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187464 RMS 0.000046975 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05344 0.00788 0.01159 0.02207 0.02221 Eigenvalues --- 0.02274 0.03386 0.04404 0.05955 0.06087 Eigenvalues --- 0.06121 0.06202 0.06982 0.07015 0.07313 Eigenvalues --- 0.07713 0.07977 0.07981 0.08399 0.08472 Eigenvalues --- 0.09223 0.10231 0.11469 0.14736 0.15107 Eigenvalues --- 0.16581 0.16946 0.22073 0.34731 0.34737 Eigenvalues --- 0.35106 0.35106 0.35106 0.35225 0.35238 Eigenvalues --- 0.35238 0.35240 0.35546 0.42366 0.45810 Eigenvalues --- 0.46462 0.50082 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.61989 0.61550 -0.11044 -0.11038 0.10986 A19 R3 R11 R12 R2 1 0.10981 0.09492 0.09487 -0.09388 -0.09383 RFO step: Lambda0=2.626464771D-09 Lambda=-1.10728971D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040197 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R2 2.62544 -0.00017 0.00000 -0.00014 -0.00014 2.62530 R3 2.62542 -0.00019 0.00000 -0.00012 -0.00012 2.62530 R4 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R5 2.03335 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R6 3.82077 -0.00008 0.00000 -0.00231 -0.00231 3.81846 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03003 R8 2.03334 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R9 3.82094 -0.00007 0.00000 -0.00258 -0.00258 3.81836 R10 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R11 2.62541 -0.00019 0.00000 -0.00011 -0.00011 2.62530 R12 2.62544 -0.00018 0.00000 -0.00014 -0.00014 2.62530 R13 2.03334 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R14 2.02999 0.00000 0.00000 0.00003 0.00003 2.03003 R15 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R16 2.03335 -0.00003 0.00000 -0.00002 -0.00002 2.03333 A1 2.06266 0.00003 0.00000 0.00016 0.00016 2.06282 A2 2.06263 0.00003 0.00000 0.00018 0.00018 2.06282 A3 2.10388 -0.00007 0.00000 -0.00066 -0.00066 2.10321 A4 2.07500 0.00002 0.00000 -0.00018 -0.00018 2.07483 A5 2.07742 -0.00005 0.00000 -0.00032 -0.00032 2.07710 A6 1.77710 0.00003 0.00000 0.00048 0.00048 1.77759 A7 1.98666 0.00001 0.00000 -0.00012 -0.00012 1.98654 A8 1.68264 -0.00001 0.00000 0.00043 0.00043 1.68307 A9 1.75497 0.00001 0.00000 0.00019 0.00019 1.75517 A10 2.07500 0.00002 0.00000 -0.00017 -0.00017 2.07483 A11 2.07745 -0.00005 0.00000 -0.00034 -0.00034 2.07710 A12 1.77703 0.00003 0.00000 0.00056 0.00056 1.77759 A13 1.98670 0.00001 0.00000 -0.00014 -0.00014 1.98656 A14 1.68264 -0.00001 0.00000 0.00043 0.00043 1.68307 A15 1.75494 0.00001 0.00000 0.00018 0.00018 1.75512 A16 2.06264 0.00003 0.00000 0.00018 0.00018 2.06282 A17 2.06266 0.00003 0.00000 0.00017 0.00017 2.06282 A18 2.10388 -0.00007 0.00000 -0.00066 -0.00066 2.10321 A19 1.77703 0.00003 0.00000 0.00056 0.00056 1.77760 A20 1.75493 0.00001 0.00000 0.00019 0.00019 1.75512 A21 1.68263 -0.00001 0.00000 0.00044 0.00044 1.68307 A22 2.07745 -0.00005 0.00000 -0.00035 -0.00035 2.07711 A23 2.07500 0.00002 0.00000 -0.00017 -0.00018 2.07483 A24 1.98669 0.00001 0.00000 -0.00014 -0.00014 1.98655 A25 1.77710 0.00003 0.00000 0.00049 0.00049 1.77758 A26 1.68265 -0.00001 0.00000 0.00043 0.00043 1.68307 A27 1.75498 0.00001 0.00000 0.00019 0.00019 1.75517 A28 2.07500 0.00002 0.00000 -0.00018 -0.00018 2.07483 A29 2.07742 -0.00005 0.00000 -0.00032 -0.00032 2.07710 A30 1.98666 0.00001 0.00000 -0.00012 -0.00012 1.98654 D1 2.87149 -0.00001 0.00000 -0.00051 -0.00051 2.87098 D2 0.31459 0.00002 0.00000 0.00067 0.00067 0.31525 D3 -1.59264 0.00000 0.00000 0.00024 0.00025 -1.59240 D4 -0.62345 -0.00004 0.00000 -0.00147 -0.00147 -0.62491 D5 3.10284 -0.00001 0.00000 -0.00029 -0.00029 3.10254 D6 1.19561 -0.00002 0.00000 -0.00071 -0.00071 1.19489 D7 -2.87158 0.00001 0.00000 0.00058 0.00058 -2.87100 D8 -0.31455 -0.00002 0.00000 -0.00068 -0.00068 -0.31523 D9 1.59260 0.00000 0.00000 -0.00023 -0.00023 1.59237 D10 0.62335 0.00004 0.00000 0.00154 0.00154 0.62489 D11 -3.10281 0.00001 0.00000 0.00028 0.00028 -3.10252 D12 -1.19566 0.00003 0.00000 0.00074 0.00074 -1.19492 D13 -0.95906 -0.00005 0.00000 -0.00037 -0.00037 -0.95942 D14 1.15881 -0.00003 0.00000 -0.00029 -0.00029 1.15852 D15 -3.10416 -0.00002 0.00000 -0.00027 -0.00027 -3.10443 D16 1.15881 -0.00003 0.00000 -0.00029 -0.00029 1.15852 D17 -3.00651 -0.00001 0.00000 -0.00022 -0.00022 -3.00672 D18 -0.98629 0.00000 0.00000 -0.00019 -0.00019 -0.98649 D19 -3.10417 -0.00002 0.00000 -0.00026 -0.00026 -3.10443 D20 -0.98630 0.00000 0.00000 -0.00019 -0.00019 -0.98649 D21 1.03391 0.00002 0.00000 -0.00016 -0.00016 1.03375 D22 0.95922 0.00005 0.00000 0.00025 0.00025 0.95947 D23 3.10433 0.00002 0.00000 0.00014 0.00014 3.10447 D24 -1.15862 0.00003 0.00000 0.00015 0.00015 -1.15847 D25 -1.15862 0.00003 0.00000 0.00015 0.00015 -1.15847 D26 0.98648 0.00000 0.00000 0.00005 0.00004 0.98653 D27 3.00671 0.00001 0.00000 0.00005 0.00005 3.00677 D28 3.10432 0.00002 0.00000 0.00015 0.00015 3.10447 D29 -1.03376 -0.00002 0.00000 0.00004 0.00004 -1.03372 D30 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D31 1.59260 0.00000 0.00000 -0.00022 -0.00022 1.59237 D32 -0.31456 -0.00002 0.00000 -0.00068 -0.00068 -0.31523 D33 -2.87159 0.00001 0.00000 0.00058 0.00058 -2.87100 D34 -1.19566 0.00003 0.00000 0.00074 0.00074 -1.19492 D35 -3.10281 0.00001 0.00000 0.00028 0.00028 -3.10253 D36 0.62334 0.00004 0.00000 0.00155 0.00155 0.62489 D37 -1.59265 0.00000 0.00000 0.00025 0.00025 -1.59240 D38 2.87148 -0.00001 0.00000 -0.00050 -0.00050 2.87098 D39 0.31459 0.00002 0.00000 0.00067 0.00067 0.31525 D40 1.19560 -0.00002 0.00000 -0.00071 -0.00071 1.19489 D41 -0.62345 -0.00004 0.00000 -0.00146 -0.00146 -0.62492 D42 3.10284 -0.00001 0.00000 -0.00029 -0.00029 3.10254 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-5.523207D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0219 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.022 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0002 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0002 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1818 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1801 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5433 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 118.889 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0276 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8205 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8271 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4082 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5526 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8888 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.029 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8163 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8294 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4082 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5506 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1804 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1815 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5433 -DE/DX = -0.0001 ! ! A19 A(6,11,9) 101.8166 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5503 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4078 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0293 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8889 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8292 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8202 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4085 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.553 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8889 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0272 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8273 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5242 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0246 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2518 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.7209 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7795 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.5031 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5295 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0226 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2491 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.7152 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7779 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.5062 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9499 -DE/DX = -0.0001 ! ! D14 D(1,3,14,15) 66.3949 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8554 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.395 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -172.2601 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.5105 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.8558 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.5109 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 59.2388 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9594 -DE/DX = 0.0001 ! ! D23 D(1,6,11,12) 177.8649 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3843 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3842 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5212 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.272 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8645 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2301 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5208 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.249 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0227 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.5298 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.5063 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.7149 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2521 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.5237 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0244 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.5029 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.7213 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407301 -0.000996 0.302499 2 1 0 -1.781363 -0.001249 1.311222 3 6 0 -0.981274 -1.207157 -0.239619 4 1 0 -0.845297 -1.279067 -1.302781 5 1 0 -1.295957 -2.126977 0.221554 6 6 0 -0.983020 1.205770 -0.239615 7 1 0 -0.847061 1.277846 -1.302763 8 1 0 -1.298998 2.125147 0.221555 9 6 0 1.407302 0.001034 -0.302499 10 1 0 1.781366 0.001387 -1.311222 11 6 0 0.981299 1.207148 0.239708 12 1 0 1.295961 2.127015 -0.221386 13 1 0 0.845231 1.278948 1.302860 14 6 0 0.982996 -1.205778 0.239527 15 1 0 0.847127 -1.277966 1.302683 16 1 0 1.298996 -2.125109 -0.221723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389322 2.121194 0.000000 4 H 2.127496 3.056477 1.074232 0.000000 5 H 2.130433 2.437564 1.076000 1.801567 0.000000 6 C 1.389311 2.121166 2.412927 2.706234 3.379025 7 H 2.127480 3.056456 2.706201 2.556913 3.757375 8 H 2.130438 2.437542 3.379035 3.757408 4.252125 9 C 2.878891 3.573750 2.677493 2.777305 3.480039 10 H 3.573751 4.423828 3.200170 2.922155 4.043421 11 C 2.677492 3.200105 3.148065 3.449201 4.037650 12 H 3.480016 4.043306 4.037676 4.166028 5.001068 13 H 2.777206 2.921981 3.449069 4.023765 4.165841 14 C 2.677496 3.200173 2.021865 2.393060 2.458161 15 H 2.777312 2.922163 2.393065 3.106887 2.546070 16 H 3.480044 4.043429 2.458167 2.546068 2.632542 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075999 1.801586 0.000000 9 C 2.677495 2.777215 3.480021 0.000000 10 H 3.200110 2.921993 4.043315 1.075846 0.000000 11 C 2.021955 2.393139 2.458212 1.389308 2.121167 12 H 2.458207 2.546175 2.632492 2.130439 2.437550 13 H 2.393133 3.106947 2.546171 2.127479 3.056458 14 C 3.148073 3.449080 4.037682 1.389325 2.121194 15 H 3.449212 4.023778 4.166037 2.127498 3.056476 16 H 4.037657 4.165850 5.001074 2.130432 2.437555 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074227 1.801584 0.000000 14 C 2.412927 3.379038 2.706201 0.000000 15 H 2.706235 3.757410 2.556914 1.074232 0.000000 16 H 3.379022 4.252125 3.757374 1.076000 1.801570 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 1.412366 0.000033 0.277896 2 1 0 1.803974 -0.000005 1.279938 3 6 0 0.977762 1.206503 -0.256674 4 1 0 0.823302 1.278545 -1.317300 5 1 0 1.301068 2.126093 0.198961 6 6 0 0.977872 -1.206424 -0.256764 7 1 0 0.823333 -1.278368 -1.317379 8 1 0 1.301225 -2.126032 0.198799 9 6 0 -1.412366 -0.000067 -0.277896 10 1 0 -1.803975 -0.000129 -1.279937 11 6 0 -0.977785 -1.206490 0.256763 12 1 0 -1.301068 -2.126126 -0.198794 13 1 0 -0.823234 -1.278422 1.317378 14 6 0 -0.977848 1.206437 0.256674 15 1 0 -0.823399 1.278492 1.317300 16 1 0 -1.301226 2.125999 -0.198967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887699 4.0314191 2.4703071 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10037 -1.03221 -0.95510 -0.87208 Alpha occ. eigenvalues -- -0.76455 -0.74764 -0.65464 -0.63086 -0.60681 Alpha occ. eigenvalues -- -0.57229 -0.52892 -0.50785 -0.50737 -0.50312 Alpha occ. eigenvalues -- -0.47899 -0.33676 -0.28119 Alpha virt. eigenvalues -- 0.14437 0.20629 0.28003 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34089 0.37752 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41863 0.53041 0.53977 Alpha virt. eigenvalues -- 0.57318 0.57371 0.87998 0.88820 0.89368 Alpha virt. eigenvalues -- 0.93611 0.97938 0.98270 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07476 1.09150 1.12152 1.14664 1.20016 Alpha virt. eigenvalues -- 1.26105 1.28953 1.29584 1.31541 1.33187 Alpha virt. eigenvalues -- 1.34298 1.38373 1.40632 1.41949 1.43376 Alpha virt. eigenvalues -- 1.45984 1.48864 1.61268 1.62792 1.67627 Alpha virt. eigenvalues -- 1.77698 1.95735 2.00051 2.28227 2.30744 Alpha virt. eigenvalues -- 2.75312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303389 0.407660 0.438522 -0.049726 -0.044471 0.438565 2 H 0.407660 0.468720 -0.042369 0.002273 -0.002373 -0.042373 3 C 0.438522 -0.042369 5.372367 0.397065 0.387648 -0.112616 4 H -0.049726 0.002273 0.397065 0.474341 -0.024078 0.000560 5 H -0.044471 -0.002373 0.387648 -0.024078 0.471723 0.003375 6 C 0.438565 -0.042373 -0.112616 0.000560 0.003375 5.372363 7 H -0.049729 0.002273 0.000560 0.001851 -0.000041 0.397067 8 H -0.044471 -0.002373 0.003375 -0.000041 -0.000062 0.387648 9 C -0.052645 0.000011 -0.055652 -0.006362 0.001079 -0.055647 10 H 0.000011 0.000004 0.000217 0.000397 -0.000016 0.000217 11 C -0.055647 0.000217 -0.018418 0.000459 0.000186 0.093292 12 H 0.001079 -0.000016 0.000186 -0.000011 0.000000 -0.010506 13 H -0.006364 0.000397 0.000459 -0.000005 -0.000011 -0.020913 14 C -0.055651 0.000217 0.093353 -0.020920 -0.010510 -0.018418 15 H -0.006362 0.000397 -0.020919 0.000955 -0.000561 0.000459 16 H 0.001079 -0.000016 -0.010510 -0.000561 -0.000289 0.000186 7 8 9 10 11 12 1 C -0.049729 -0.044471 -0.052645 0.000011 -0.055647 0.001079 2 H 0.002273 -0.002373 0.000011 0.000004 0.000217 -0.000016 3 C 0.000560 0.003375 -0.055652 0.000217 -0.018418 0.000186 4 H 0.001851 -0.000041 -0.006362 0.000397 0.000459 -0.000011 5 H -0.000041 -0.000062 0.001079 -0.000016 0.000186 0.000000 6 C 0.397067 0.387648 -0.055647 0.000217 0.093292 -0.010506 7 H 0.474334 -0.024077 -0.006363 0.000397 -0.020913 -0.000560 8 H -0.024077 0.471713 0.001079 -0.000016 -0.010506 -0.000289 9 C -0.006363 0.001079 5.303388 0.407660 0.438565 -0.044470 10 H 0.000397 -0.000016 0.407660 0.468720 -0.042373 -0.002373 11 C -0.020913 -0.010506 0.438565 -0.042373 5.372362 0.387648 12 H -0.000560 -0.000289 -0.044470 -0.002373 0.387648 0.471713 13 H 0.000955 -0.000560 -0.049729 0.002273 0.397068 -0.024077 14 C 0.000459 0.000186 0.438522 -0.042370 -0.112616 0.003375 15 H -0.000005 -0.000011 -0.049726 0.002273 0.000560 -0.000041 16 H -0.000011 0.000000 -0.044471 -0.002373 0.003375 -0.000062 13 14 15 16 1 C -0.006364 -0.055651 -0.006362 0.001079 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000459 0.093353 -0.020919 -0.010510 4 H -0.000005 -0.020920 0.000955 -0.000561 5 H -0.000011 -0.010510 -0.000561 -0.000289 6 C -0.020913 -0.018418 0.000459 0.000186 7 H 0.000955 0.000459 -0.000005 -0.000011 8 H -0.000560 0.000186 -0.000011 0.000000 9 C -0.049729 0.438522 -0.049726 -0.044471 10 H 0.002273 -0.042370 0.002273 -0.002373 11 C 0.397068 -0.112616 0.000560 0.003375 12 H -0.024077 0.003375 -0.000041 -0.000062 13 H 0.474334 0.000560 0.001851 -0.000041 14 C 0.000560 5.372368 0.397065 0.387648 15 H 0.001851 0.397065 0.474340 -0.024078 16 H -0.000041 0.387648 -0.024078 0.471724 Mulliken charges: 1 1 C -0.225238 2 H 0.207353 3 C -0.433269 4 H 0.223803 5 H 0.218401 6 C -0.433260 7 H 0.223804 8 H 0.218404 9 C -0.225237 10 H 0.207353 11 C -0.433260 12 H 0.218405 13 H 0.223804 14 C -0.433269 15 H 0.223803 16 H 0.218401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017884 3 C 0.008936 6 C 0.008948 9 C -0.017884 11 C 0.008949 14 C 0.008936 Electronic spatial extent (au): = 570.1131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6359 ZZ= -36.8756 XY= -0.0003 XZ= 2.0242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3265 ZZ= 2.0868 XY= -0.0003 XZ= 2.0242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8763 YYYY= -308.3002 ZZZZ= -86.5027 XXXY= -0.0023 XXXZ= 13.2346 YYYX= -0.0007 YYYZ= 0.0004 ZZZX= 2.6537 ZZZY= 0.0001 XXYY= -111.5282 XXZZ= -73.4973 YYZZ= -68.8401 XXYZ= 0.0002 YYXZ= 4.0275 ZZXY= -0.0001 N-N= 2.317161023244D+02 E-N=-1.001771148536D+03 KE= 2.312239908432D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RHF|3-21G|C6H10|OTR12|30-Oct-2014|0 ||# opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity||Ti tle Card Required||0,1|C,-1.4073008573,-0.0009961618,0.3024993781|H,-1 .7813633564,-0.0012494345,1.3112224692|C,-0.9812736059,-1.2071567205,- 0.2396189605|H,-0.8452967475,-1.2790670344,-1.3027809548|H,-1.29595685 46,-2.1269774337,0.2215542433|C,-0.9830202785,1.2057696557,-0.23961547 49|H,-0.847060665,1.2778455296,-1.3027628623|H,-1.2989978252,2.1251465 904,0.2215552843|C,1.4073018021,0.0010340203,-0.3024989488|H,1.7813655 955,0.0013871404,-1.3112215235|C,0.9812991359,1.2071483011,0.239707772 4|H,1.2959611895,2.1270147431,-0.221386492|H,0.8452305377,1.2789478038 ,1.3028601003|C,0.9829960024,-1.2057783235,0.2395266182|H,0.847127009, -1.2779655711,1.3026834378|H,1.2989959182,-2.1251091049,-0.2217230869| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193219|RMSD=4.362e-009|RM SF=6.794e-005|Dipole=0.0000001,0.0000463,0.|Quadrupole=-4.0755319,2.47 31944,1.6023374,-0.004638,-1.4067602,-0.0009625|PG=C01 [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 30 14:28:04 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4073008573,-0.0009961618,0.3024993781 H,0,-1.7813633564,-0.0012494345,1.3112224692 C,0,-0.9812736059,-1.2071567205,-0.2396189605 H,0,-0.8452967475,-1.2790670344,-1.3027809548 H,0,-1.2959568546,-2.1269774337,0.2215542433 C,0,-0.9830202785,1.2057696557,-0.2396154749 H,0,-0.847060665,1.2778455296,-1.3027628623 H,0,-1.2989978252,2.1251465904,0.2215552843 C,0,1.4073018021,0.0010340203,-0.3024989488 H,0,1.7813655955,0.0013871404,-1.3112215235 C,0,0.9812991359,1.2071483011,0.2397077724 H,0,1.2959611895,2.1270147431,-0.221386492 H,0,0.8452305377,1.2789478038,1.3028601003 C,0,0.9829960024,-1.2057783235,0.2395266182 H,0,0.847127009,-1.2779655711,1.3026834378 H,0,1.2989959182,-2.1251091049,-0.2217230869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0219 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.022 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1818 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1801 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5433 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.889 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0276 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8205 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8271 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4082 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.5526 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8888 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.029 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8163 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8294 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4082 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5506 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1804 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1815 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5433 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8166 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5503 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4078 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0293 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8889 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8292 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8202 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4085 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.553 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8889 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0272 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8273 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5242 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.0246 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2518 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.7209 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7795 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.5031 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5295 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0226 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2491 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.7152 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7779 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.5062 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9499 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3949 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8554 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 66.395 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -172.2601 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.5105 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.8558 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.5109 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 59.2388 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9594 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8649 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.3843 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.3842 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5212 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.272 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8645 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2301 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5208 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.249 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0227 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.5298 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.5063 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7779 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.7149 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2521 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.5237 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0244 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.5029 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.7213 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7795 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 -1.407301 -0.000996 0.302499 2 1 0 -1.781363 -0.001249 1.311222 3 6 0 -0.981274 -1.207157 -0.239619 4 1 0 -0.845297 -1.279067 -1.302781 5 1 0 -1.295957 -2.126977 0.221554 6 6 0 -0.983020 1.205770 -0.239615 7 1 0 -0.847061 1.277846 -1.302763 8 1 0 -1.298998 2.125147 0.221555 9 6 0 1.407302 0.001034 -0.302499 10 1 0 1.781366 0.001387 -1.311222 11 6 0 0.981299 1.207148 0.239708 12 1 0 1.295961 2.127015 -0.221386 13 1 0 0.845231 1.278948 1.302860 14 6 0 0.982996 -1.205778 0.239527 15 1 0 0.847127 -1.277966 1.302683 16 1 0 1.298996 -2.125109 -0.221723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389322 2.121194 0.000000 4 H 2.127496 3.056477 1.074232 0.000000 5 H 2.130433 2.437564 1.076000 1.801567 0.000000 6 C 1.389311 2.121166 2.412927 2.706234 3.379025 7 H 2.127480 3.056456 2.706201 2.556913 3.757375 8 H 2.130438 2.437542 3.379035 3.757408 4.252125 9 C 2.878891 3.573750 2.677493 2.777305 3.480039 10 H 3.573751 4.423828 3.200170 2.922155 4.043421 11 C 2.677492 3.200105 3.148065 3.449201 4.037650 12 H 3.480016 4.043306 4.037676 4.166028 5.001068 13 H 2.777206 2.921981 3.449069 4.023765 4.165841 14 C 2.677496 3.200173 2.021865 2.393060 2.458161 15 H 2.777312 2.922163 2.393065 3.106887 2.546070 16 H 3.480044 4.043429 2.458167 2.546068 2.632542 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075999 1.801586 0.000000 9 C 2.677495 2.777215 3.480021 0.000000 10 H 3.200110 2.921993 4.043315 1.075846 0.000000 11 C 2.021955 2.393139 2.458212 1.389308 2.121167 12 H 2.458207 2.546175 2.632492 2.130439 2.437550 13 H 2.393133 3.106947 2.546171 2.127479 3.056458 14 C 3.148073 3.449080 4.037682 1.389325 2.121194 15 H 3.449212 4.023778 4.166037 2.127498 3.056476 16 H 4.037657 4.165850 5.001074 2.130432 2.437555 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074227 1.801584 0.000000 14 C 2.412927 3.379038 2.706201 0.000000 15 H 2.706235 3.757410 2.556914 1.074232 0.000000 16 H 3.379022 4.252125 3.757374 1.076000 1.801570 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 1.412366 0.000033 0.277896 2 1 0 1.803974 -0.000005 1.279938 3 6 0 0.977762 1.206503 -0.256674 4 1 0 0.823302 1.278545 -1.317300 5 1 0 1.301068 2.126093 0.198961 6 6 0 0.977872 -1.206424 -0.256764 7 1 0 0.823333 -1.278368 -1.317379 8 1 0 1.301225 -2.126032 0.198799 9 6 0 -1.412366 -0.000067 -0.277896 10 1 0 -1.803975 -0.000129 -1.279937 11 6 0 -0.977785 -1.206490 0.256763 12 1 0 -1.301068 -2.126126 -0.198794 13 1 0 -0.823234 -1.278422 1.317378 14 6 0 -0.977848 1.206437 0.256674 15 1 0 -0.823399 1.278492 1.317300 16 1 0 -1.301226 2.125999 -0.198967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887699 4.0314191 2.4703071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7161023244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd year\PHYSICAL COMP\CHAIR_TS_GUESS_FREEZE_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321873 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.35D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.62D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.24D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.92D-05 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.30D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-11 1.42D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-12 4.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-14 8.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10037 -1.03221 -0.95510 -0.87208 Alpha occ. eigenvalues -- -0.76455 -0.74764 -0.65464 -0.63086 -0.60681 Alpha occ. eigenvalues -- -0.57229 -0.52892 -0.50785 -0.50737 -0.50312 Alpha occ. eigenvalues -- -0.47899 -0.33676 -0.28119 Alpha virt. eigenvalues -- 0.14437 0.20629 0.28003 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34089 0.37752 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41863 0.53041 0.53977 Alpha virt. eigenvalues -- 0.57318 0.57371 0.87998 0.88820 0.89368 Alpha virt. eigenvalues -- 0.93611 0.97938 0.98270 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07476 1.09150 1.12152 1.14664 1.20016 Alpha virt. eigenvalues -- 1.26105 1.28953 1.29584 1.31541 1.33187 Alpha virt. eigenvalues -- 1.34298 1.38373 1.40632 1.41949 1.43376 Alpha virt. eigenvalues -- 1.45984 1.48864 1.61268 1.62792 1.67627 Alpha virt. eigenvalues -- 1.77698 1.95735 2.00051 2.28227 2.30744 Alpha virt. eigenvalues -- 2.75312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303389 0.407660 0.438522 -0.049726 -0.044471 0.438565 2 H 0.407660 0.468720 -0.042369 0.002273 -0.002373 -0.042373 3 C 0.438522 -0.042369 5.372367 0.397065 0.387648 -0.112616 4 H -0.049726 0.002273 0.397065 0.474341 -0.024078 0.000560 5 H -0.044471 -0.002373 0.387648 -0.024078 0.471723 0.003375 6 C 0.438565 -0.042373 -0.112616 0.000560 0.003375 5.372363 7 H -0.049729 0.002273 0.000560 0.001851 -0.000041 0.397067 8 H -0.044471 -0.002373 0.003375 -0.000041 -0.000062 0.387648 9 C -0.052645 0.000011 -0.055652 -0.006362 0.001079 -0.055647 10 H 0.000011 0.000004 0.000217 0.000397 -0.000016 0.000217 11 C -0.055647 0.000217 -0.018418 0.000459 0.000186 0.093292 12 H 0.001079 -0.000016 0.000186 -0.000011 0.000000 -0.010506 13 H -0.006364 0.000397 0.000459 -0.000005 -0.000011 -0.020913 14 C -0.055651 0.000217 0.093353 -0.020920 -0.010510 -0.018418 15 H -0.006362 0.000397 -0.020919 0.000955 -0.000561 0.000459 16 H 0.001079 -0.000016 -0.010510 -0.000561 -0.000289 0.000186 7 8 9 10 11 12 1 C -0.049729 -0.044471 -0.052645 0.000011 -0.055647 0.001079 2 H 0.002273 -0.002373 0.000011 0.000004 0.000217 -0.000016 3 C 0.000560 0.003375 -0.055652 0.000217 -0.018418 0.000186 4 H 0.001851 -0.000041 -0.006362 0.000397 0.000459 -0.000011 5 H -0.000041 -0.000062 0.001079 -0.000016 0.000186 0.000000 6 C 0.397067 0.387648 -0.055647 0.000217 0.093292 -0.010506 7 H 0.474334 -0.024077 -0.006363 0.000397 -0.020913 -0.000560 8 H -0.024077 0.471713 0.001079 -0.000016 -0.010506 -0.000289 9 C -0.006363 0.001079 5.303388 0.407660 0.438565 -0.044470 10 H 0.000397 -0.000016 0.407660 0.468720 -0.042373 -0.002373 11 C -0.020913 -0.010506 0.438565 -0.042373 5.372362 0.387648 12 H -0.000560 -0.000289 -0.044470 -0.002373 0.387648 0.471713 13 H 0.000955 -0.000560 -0.049729 0.002273 0.397068 -0.024077 14 C 0.000459 0.000186 0.438522 -0.042370 -0.112616 0.003375 15 H -0.000005 -0.000011 -0.049726 0.002273 0.000560 -0.000041 16 H -0.000011 0.000000 -0.044471 -0.002373 0.003375 -0.000062 13 14 15 16 1 C -0.006364 -0.055651 -0.006362 0.001079 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000459 0.093353 -0.020919 -0.010510 4 H -0.000005 -0.020920 0.000955 -0.000561 5 H -0.000011 -0.010510 -0.000561 -0.000289 6 C -0.020913 -0.018418 0.000459 0.000186 7 H 0.000955 0.000459 -0.000005 -0.000011 8 H -0.000560 0.000186 -0.000011 0.000000 9 C -0.049729 0.438522 -0.049726 -0.044471 10 H 0.002273 -0.042370 0.002273 -0.002373 11 C 0.397068 -0.112616 0.000560 0.003375 12 H -0.024077 0.003375 -0.000041 -0.000062 13 H 0.474334 0.000560 0.001851 -0.000041 14 C 0.000560 5.372368 0.397065 0.387648 15 H 0.001851 0.397065 0.474340 -0.024078 16 H -0.000041 0.387648 -0.024078 0.471724 Mulliken charges: 1 1 C -0.225238 2 H 0.207353 3 C -0.433269 4 H 0.223803 5 H 0.218401 6 C -0.433260 7 H 0.223804 8 H 0.218404 9 C -0.225237 10 H 0.207353 11 C -0.433260 12 H 0.218405 13 H 0.223804 14 C -0.433269 15 H 0.223803 16 H 0.218401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017884 3 C 0.008936 6 C 0.008948 9 C -0.017884 11 C 0.008949 14 C 0.008936 APT charges: 1 1 C -0.212012 2 H 0.027350 3 C 0.084025 4 H -0.009690 5 H 0.017988 6 C 0.084017 7 H -0.009684 8 H 0.018007 9 C -0.212012 10 H 0.027350 11 C 0.084015 12 H 0.018007 13 H -0.009684 14 C 0.084027 15 H -0.009690 16 H 0.017987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184663 3 C 0.092323 6 C 0.092339 9 C -0.184662 11 C 0.092338 14 C 0.092324 Electronic spatial extent (au): = 570.1131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6359 ZZ= -36.8756 XY= -0.0003 XZ= 2.0242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3265 ZZ= 2.0868 XY= -0.0003 XZ= 2.0242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8763 YYYY= -308.3002 ZZZZ= -86.5027 XXXY= -0.0023 XXXZ= 13.2346 YYYX= -0.0007 YYYZ= 0.0004 ZZZX= 2.6537 ZZZY= 0.0001 XXYY= -111.5282 XXZZ= -73.4973 YYZZ= -68.8401 XXYZ= 0.0002 YYXZ= 4.0275 ZZXY= -0.0001 N-N= 2.317161023244D+02 E-N=-1.001771148519D+03 KE= 2.312239908354D+02 Exact polarizability: 64.149 0.000 70.989 5.772 0.000 49.778 Approx polarizability: 63.826 0.000 69.256 7.377 0.000 45.882 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 --- -818.0834 0.0007 0.0008 0.0009 5.1681 9.5087 Low frequencies --- 12.4539 209.8345 395.3060 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0064725 2.5494571 0.4533908 Diagonal vibrational hyperpolarizability: -0.0000361 0.0105076 -0.0000157 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 -- -818.0834 209.8345 395.3060 Red. masses -- 9.8850 2.2199 6.7659 Frc consts -- 3.8978 0.0576 0.6229 IR Inten -- 5.7642 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 17.1406 Depolar (P) -- 0.2734 0.3219 0.3785 Depolar (U) -- 0.4294 0.4871 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 418.8977 422.0064 497.0591 Red. masses -- 4.3772 1.9974 1.8043 Frc consts -- 0.4525 0.2096 0.2626 IR Inten -- 0.0000 6.3469 0.0000 Raman Activ -- 17.2870 0.0000 3.8935 Depolar (P) -- 0.7500 0.7500 0.5446 Depolar (U) -- 0.8571 0.8571 0.7052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.8126 574.5280 876.0106 Red. masses -- 1.5780 2.6341 1.6019 Frc consts -- 0.2590 0.5123 0.7243 IR Inten -- 1.2892 0.0000 170.5320 Raman Activ -- 0.0000 36.0749 0.0000 Depolar (P) -- 0.7500 0.7493 0.7386 Depolar (U) -- 0.8571 0.8567 0.8496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.4643 904.6596 909.4498 Red. masses -- 1.3915 1.1815 1.1441 Frc consts -- 0.6298 0.5697 0.5576 IR Inten -- 0.0000 30.0920 0.0000 Raman Activ -- 9.7613 0.0000 0.7370 Depolar (P) -- 0.7238 0.3040 0.7500 Depolar (U) -- 0.8398 0.4663 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 5 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.19 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.19 -0.07 16 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1018.9211 1087.0296 1097.1137 Red. masses -- 1.2969 1.9473 1.2750 Frc consts -- 0.7933 1.3557 0.9042 IR Inten -- 3.5385 0.0000 38.5077 Raman Activ -- 0.0000 35.9641 0.0000 Depolar (P) -- 0.4144 0.1275 0.7495 Depolar (U) -- 0.5860 0.2261 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 5 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 8 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.0647 1135.1122 1136.6263 Red. masses -- 1.0527 1.7002 1.0260 Frc consts -- 0.7602 1.2907 0.7810 IR Inten -- 0.0000 4.3784 2.7728 Raman Activ -- 3.5399 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0739 Depolar (U) -- 0.8571 0.8571 0.1376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 5 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.4827 1221.4823 1246.7087 Red. masses -- 1.2572 1.1704 1.2331 Frc consts -- 1.0044 1.0288 1.1293 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9137 12.3084 7.7288 Depolar (P) -- 0.6611 0.0850 0.7500 Depolar (U) -- 0.7960 0.1567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 5 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1266.4539 1367.7137 1391.3673 Red. masses -- 1.3424 1.4610 1.8738 Frc consts -- 1.2686 1.6103 2.1373 IR Inten -- 6.2163 2.9441 0.0000 Raman Activ -- 0.0000 0.0000 23.7828 Depolar (P) -- 0.7500 0.7125 0.2097 Depolar (U) -- 0.8571 0.8321 0.3467 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8462 1414.1267 1575.1462 Red. masses -- 1.3660 1.9628 1.4006 Frc consts -- 1.6043 2.3126 2.0474 IR Inten -- 0.0000 1.1745 4.9181 Raman Activ -- 26.1834 0.0002 0.0000 Depolar (P) -- 0.7500 0.7500 0.0996 Depolar (U) -- 0.8571 0.8571 0.1811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.8425 1677.5828 1679.3716 Red. masses -- 1.2444 1.4312 1.2230 Frc consts -- 1.8907 2.3730 2.0322 IR Inten -- 0.0000 0.1956 11.4951 Raman Activ -- 18.3692 0.0000 0.0000 Depolar (P) -- 0.7500 0.3952 0.7500 Depolar (U) -- 0.8571 0.5665 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 5 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6264 1731.8537 3299.2161 Red. masses -- 1.2185 2.5131 1.0605 Frc consts -- 2.0277 4.4410 6.8009 IR Inten -- 0.0000 0.0000 18.9391 Raman Activ -- 18.7147 3.4314 0.0233 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8553 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 5 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.25 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.31 -0.16 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.31 -0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.25 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.05 0.01 0.26 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.33 -0.17 34 35 36 A A A Frequencies -- 3299.7201 3304.0047 3306.0729 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.0089 0.0010 42.0684 Raman Activ -- 48.6306 149.0426 0.0028 Depolar (P) -- 0.7500 0.2690 0.4177 Depolar (U) -- 0.8571 0.4240 0.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 -0.06 0.02 -0.33 5 1 -0.11 -0.31 -0.16 0.10 0.30 0.15 0.11 0.31 0.16 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 8 1 0.11 -0.33 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 13 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.05 0.02 0.33 16 1 -0.11 0.31 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9274 3319.5115 3372.6021 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4699 IR Inten -- 26.6324 0.0000 6.1588 Raman Activ -- 0.0000 320.2236 0.0020 Depolar (P) -- 0.7493 0.1413 0.5922 Depolar (U) -- 0.8567 0.2476 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 5 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.2197 3378.5854 3383.0977 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4893 7.4999 IR Inten -- 0.0001 0.0010 43.2952 Raman Activ -- 124.5836 93.2292 0.0019 Depolar (P) -- 0.6449 0.7500 0.7500 Depolar (U) -- 0.7841 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 5 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 8 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.29 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 16 1 -0.09 0.28 -0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.29521 447.66896 730.57361 X 0.99990 -0.00002 0.01381 Y 0.00002 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22023 0.19348 0.11856 Rotational constants (GHZ): 4.58877 4.03142 2.47031 1 imaginary frequencies ignored. Zero-point vibrational energy 400668.0 (Joules/Mol) 95.76195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.90 568.76 602.70 607.17 715.16 (Kelvin) 759.40 826.62 1260.38 1261.04 1301.60 1308.49 1466.00 1563.99 1578.50 1592.82 1633.17 1635.35 1675.43 1757.44 1793.73 1822.14 1967.83 2001.86 2031.33 2034.61 2266.28 2310.45 2413.66 2416.24 2418.04 2491.75 4746.83 4747.56 4753.72 4756.70 4772.31 4776.03 4852.42 4860.50 4861.02 4867.52 Zero-point correction= 0.152606 (Hartree/Particle) Thermal correction to Energy= 0.157967 Thermal correction to Enthalpy= 0.158911 Thermal correction to Gibbs Free Energy= 0.124099 Sum of electronic and zero-point Energies= -231.466715 Sum of electronic and thermal Energies= -231.461355 Sum of electronic and thermal Enthalpies= -231.460410 Sum of electronic and thermal Free Energies= -231.495222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.126 20.856 73.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.356 Vibrational 97.348 14.895 7.783 Vibration 1 0.642 1.826 2.045 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.896 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.828624D-57 -57.081643 -131.435340 Total V=0 0.129500D+14 13.112270 30.192117 Vib (Bot) 0.220823D-69 -69.655956 -160.388767 Vib (Bot) 1 0.946600D+00 -0.023833 -0.054878 Vib (Bot) 2 0.452426D+00 -0.344453 -0.793132 Vib (Bot) 3 0.419523D+00 -0.377244 -0.868637 Vib (Bot) 4 0.415444D+00 -0.381488 -0.878409 Vib (Bot) 5 0.331513D+00 -0.479499 -1.104088 Vib (Bot) 6 0.303620D+00 -0.517669 -1.191977 Vib (Bot) 7 0.266682D+00 -0.574006 -1.321698 Vib (V=0) 0.345109D+01 0.537956 1.238690 Vib (V=0) 1 0.157054D+01 0.196049 0.451418 Vib (V=0) 2 0.117431D+01 0.069781 0.160678 Vib (V=0) 3 0.115269D+01 0.061711 0.142095 Vib (V=0) 4 0.115007D+01 0.060725 0.139824 Vib (V=0) 5 0.109992D+01 0.041360 0.095235 Vib (V=0) 6 0.108497D+01 0.035416 0.081549 Vib (V=0) 7 0.106667D+01 0.028032 0.064545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128386D+06 5.108516 11.762793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082830 0.000014663 -0.000061411 2 1 0.000004684 -0.000002353 0.000010288 3 6 0.000146762 0.000154566 0.000047355 4 1 -0.000018421 0.000011263 0.000000839 5 1 -0.000014942 0.000037898 0.000006098 6 6 0.000125406 -0.000171199 0.000055615 7 1 -0.000014561 -0.000007484 -0.000000935 8 1 -0.000014754 -0.000038007 0.000005252 9 6 0.000082812 0.000010544 0.000061420 10 1 -0.000004712 -0.000001745 -0.000010303 11 6 -0.000126442 -0.000168151 -0.000054369 12 1 0.000015283 -0.000038387 -0.000005619 13 1 0.000014972 -0.000007766 0.000000923 14 6 -0.000145648 0.000157639 -0.000048608 15 1 0.000018041 0.000011007 -0.000000816 16 1 0.000014350 0.000037513 -0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171199 RMS 0.000067937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187464 RMS 0.000046975 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 --- -0.07454 0.00546 0.01089 0.01454 0.01662 Eigenvalues --- 0.02066 0.02897 0.03079 0.04504 0.04657 Eigenvalues --- 0.04984 0.05220 0.06161 0.06297 0.06409 Eigenvalues --- 0.06660 0.06706 0.06834 0.07151 0.08303 Eigenvalues --- 0.08355 0.08690 0.10383 0.12715 0.13938 Eigenvalues --- 0.16244 0.17231 0.18067 0.36628 0.38834 Eigenvalues --- 0.38929 0.39061 0.39133 0.39256 0.39260 Eigenvalues --- 0.39643 0.39720 0.39824 0.39825 0.47143 Eigenvalues --- 0.51446 0.54376 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R3 1 -0.55181 0.55180 -0.14751 -0.14751 0.14750 R11 D5 D42 D35 D11 1 0.14750 -0.11259 -0.11259 -0.11258 -0.11258 Angle between quadratic step and forces= 64.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043690 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62544 -0.00017 0.00000 -0.00010 -0.00010 2.62534 R3 2.62542 -0.00019 0.00000 -0.00008 -0.00008 2.62534 R4 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R5 2.03335 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R6 3.82077 -0.00008 0.00000 -0.00271 -0.00271 3.81806 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R8 2.03334 -0.00003 0.00000 -0.00001 -0.00001 2.03333 R9 3.82094 -0.00007 0.00000 -0.00289 -0.00289 3.81806 R10 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R11 2.62541 -0.00019 0.00000 -0.00008 -0.00008 2.62534 R12 2.62544 -0.00018 0.00000 -0.00011 -0.00011 2.62534 R13 2.03334 -0.00003 0.00000 -0.00001 -0.00001 2.03333 R14 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.03335 -0.00003 0.00000 -0.00001 -0.00001 2.03333 A1 2.06266 0.00003 0.00000 0.00017 0.00017 2.06283 A2 2.06263 0.00003 0.00000 0.00020 0.00020 2.06283 A3 2.10388 -0.00007 0.00000 -0.00074 -0.00074 2.10314 A4 2.07500 0.00002 0.00000 -0.00026 -0.00026 2.07474 A5 2.07742 -0.00005 0.00000 -0.00035 -0.00035 2.07707 A6 1.77710 0.00003 0.00000 0.00052 0.00052 1.77762 A7 1.98666 0.00001 0.00000 -0.00014 -0.00015 1.98651 A8 1.68264 -0.00001 0.00000 0.00052 0.00052 1.68316 A9 1.75497 0.00001 0.00000 0.00031 0.00031 1.75528 A10 2.07500 0.00002 0.00000 -0.00026 -0.00026 2.07474 A11 2.07745 -0.00005 0.00000 -0.00037 -0.00037 2.07707 A12 1.77703 0.00003 0.00000 0.00059 0.00059 1.77762 A13 1.98670 0.00001 0.00000 -0.00019 -0.00019 1.98651 A14 1.68264 -0.00001 0.00000 0.00052 0.00052 1.68316 A15 1.75494 0.00001 0.00000 0.00035 0.00035 1.75528 A16 2.06264 0.00003 0.00000 0.00019 0.00019 2.06283 A17 2.06266 0.00003 0.00000 0.00017 0.00017 2.06283 A18 2.10388 -0.00007 0.00000 -0.00074 -0.00074 2.10314 A19 1.77703 0.00003 0.00000 0.00059 0.00059 1.77762 A20 1.75493 0.00001 0.00000 0.00035 0.00035 1.75528 A21 1.68263 -0.00001 0.00000 0.00053 0.00053 1.68316 A22 2.07745 -0.00005 0.00000 -0.00038 -0.00038 2.07707 A23 2.07500 0.00002 0.00000 -0.00026 -0.00026 2.07474 A24 1.98669 0.00001 0.00000 -0.00018 -0.00018 1.98651 A25 1.77710 0.00003 0.00000 0.00053 0.00053 1.77762 A26 1.68265 -0.00001 0.00000 0.00052 0.00052 1.68316 A27 1.75498 0.00001 0.00000 0.00030 0.00030 1.75528 A28 2.07500 0.00002 0.00000 -0.00026 -0.00026 2.07474 A29 2.07742 -0.00005 0.00000 -0.00034 -0.00034 2.07707 A30 1.98666 0.00001 0.00000 -0.00015 -0.00015 1.98651 D1 2.87149 -0.00001 0.00000 -0.00046 -0.00046 2.87103 D2 0.31459 0.00002 0.00000 0.00098 0.00098 0.31557 D3 -1.59264 0.00000 0.00000 0.00040 0.00040 -1.59224 D4 -0.62345 -0.00004 0.00000 -0.00159 -0.00159 -0.62504 D5 3.10284 -0.00001 0.00000 -0.00015 -0.00015 3.10268 D6 1.19561 -0.00002 0.00000 -0.00073 -0.00073 1.19487 D7 -2.87158 0.00001 0.00000 0.00055 0.00055 -2.87103 D8 -0.31455 -0.00002 0.00000 -0.00101 -0.00101 -0.31557 D9 1.59260 0.00000 0.00000 -0.00035 -0.00035 1.59224 D10 0.62335 0.00004 0.00000 0.00169 0.00169 0.62504 D11 -3.10281 0.00001 0.00000 0.00013 0.00013 -3.10268 D12 -1.19566 0.00003 0.00000 0.00079 0.00079 -1.19487 D13 -0.95906 -0.00005 0.00000 -0.00044 -0.00044 -0.95950 D14 1.15881 -0.00003 0.00000 -0.00042 -0.00042 1.15839 D15 -3.10416 -0.00002 0.00000 -0.00037 -0.00037 -3.10454 D16 1.15881 -0.00003 0.00000 -0.00042 -0.00042 1.15839 D17 -3.00651 -0.00001 0.00000 -0.00039 -0.00039 -3.00690 D18 -0.98629 0.00000 0.00000 -0.00035 -0.00035 -0.98664 D19 -3.10417 -0.00002 0.00000 -0.00037 -0.00037 -3.10454 D20 -0.98630 0.00000 0.00000 -0.00034 -0.00034 -0.98664 D21 1.03391 0.00002 0.00000 -0.00030 -0.00030 1.03362 D22 0.95922 0.00005 0.00000 0.00028 0.00028 0.95950 D23 3.10433 0.00002 0.00000 0.00021 0.00021 3.10453 D24 -1.15862 0.00003 0.00000 0.00023 0.00023 -1.15839 D25 -1.15862 0.00003 0.00000 0.00023 0.00023 -1.15839 D26 0.98648 0.00000 0.00000 0.00016 0.00016 0.98664 D27 3.00671 0.00001 0.00000 0.00018 0.00018 3.00690 D28 3.10432 0.00002 0.00000 0.00021 0.00021 3.10453 D29 -1.03376 -0.00002 0.00000 0.00014 0.00014 -1.03362 D30 0.98647 0.00000 0.00000 0.00017 0.00017 0.98664 D31 1.59260 0.00000 0.00000 -0.00035 -0.00035 1.59224 D32 -0.31456 -0.00002 0.00000 -0.00101 -0.00101 -0.31557 D33 -2.87159 0.00001 0.00000 0.00055 0.00055 -2.87103 D34 -1.19566 0.00003 0.00000 0.00079 0.00079 -1.19487 D35 -3.10281 0.00001 0.00000 0.00013 0.00013 -3.10268 D36 0.62334 0.00004 0.00000 0.00169 0.00169 0.62504 D37 -1.59265 0.00000 0.00000 0.00040 0.00040 -1.59224 D38 2.87148 -0.00001 0.00000 -0.00045 -0.00045 2.87103 D39 0.31459 0.00002 0.00000 0.00098 0.00098 0.31557 D40 1.19560 -0.00002 0.00000 -0.00073 -0.00073 1.19487 D41 -0.62345 -0.00004 0.00000 -0.00158 -0.00158 -0.62504 D42 3.10284 -0.00001 0.00000 -0.00015 -0.00015 3.10268 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-6.053364D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0219 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.022 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0002 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0002 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1818 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1801 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5433 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 118.889 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0276 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8205 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8271 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4082 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5526 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8888 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.029 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8163 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8294 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4082 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5506 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1804 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1815 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5433 -DE/DX = -0.0001 ! ! A19 A(6,11,9) 101.8166 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5503 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4078 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0293 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8889 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8292 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8202 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4085 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.553 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8889 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0272 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8273 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5242 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0246 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2518 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.7209 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7795 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.5031 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5295 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0226 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2491 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.7152 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7779 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.5062 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9499 -DE/DX = -0.0001 ! ! D14 D(1,3,14,15) 66.3949 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8554 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.395 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -172.2601 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.5105 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.8558 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.5109 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 59.2388 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9594 -DE/DX = 0.0001 ! ! D23 D(1,6,11,12) 177.8649 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3843 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3842 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5212 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.272 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8645 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2301 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5208 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.249 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0227 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.5298 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.5063 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.7149 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2521 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.5237 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0244 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.5029 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.7213 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C6H10|OTR12|30-Oct-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.4073008573,-0.0009961618,0.3024993781|H,-1. 7813633564,-0.0012494345,1.3112224692|C,-0.9812736059,-1.2071567205,-0 .2396189605|H,-0.8452967475,-1.2790670344,-1.3027809548|H,-1.295956854 6,-2.1269774337,0.2215542433|C,-0.9830202785,1.2057696557,-0.239615474 9|H,-0.847060665,1.2778455296,-1.3027628623|H,-1.2989978252,2.12514659 04,0.2215552843|C,1.4073018021,0.0010340203,-0.3024989488|H,1.78136559 55,0.0013871404,-1.3112215235|C,0.9812991359,1.2071483011,0.2397077724 |H,1.2959611895,2.1270147431,-0.221386492|H,0.8452305377,1.2789478038, 1.3028601003|C,0.9829960024,-1.2057783235,0.2395266182|H,0.847127009,- 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 30 14:28:10 2014.