Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3776. 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 27-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part II\direct_ts_6-31Gd_new_2. chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32256 -0.7036 -0.29004 C -0.44699 -1.43718 0.4898 C -0.44699 1.43717 0.4898 C -1.32256 0.7036 -0.29004 H -1.87009 -1.21348 -1.08144 H -1.87009 1.21348 -1.08144 C 1.57646 -0.69304 -0.22736 H 2.07551 -1.23568 0.57045 H 1.47385 -1.23604 -1.16013 C 1.57645 0.69304 -0.22736 H 2.07551 1.23569 0.57044 H 1.47384 1.23604 -1.16014 H -0.39421 2.51756 0.37939 H -0.3942 -2.51756 0.37939 H -0.12652 1.06809 1.45733 H -0.12652 -1.06809 1.45733 Add virtual bond connecting atoms C7 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms C7 and H16 Dist= 4.58D+00. Add virtual bond connecting atoms H8 and H16 Dist= 4.50D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms C10 and H15 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2721 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(7,16) 2.4247 calculate D2E/DX2 analytically ! ! R16 R(8,16) 2.3798 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(10,15) 2.4247 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0319 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6647 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9161 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 102.2453 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0326 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6525 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 104.4862 calculate D2E/DX2 analytically ! ! A8 A(14,2,16) 114.495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 102.2453 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 120.0326 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 120.6524 calculate D2E/DX2 analytically ! ! A12 A(10,3,13) 104.4863 calculate D2E/DX2 analytically ! ! A13 A(13,3,15) 114.4951 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 122.0319 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 117.9162 calculate D2E/DX2 analytically ! ! A16 A(3,4,6) 118.6647 calculate D2E/DX2 analytically ! ! A17 A(2,7,8) 90.7862 calculate D2E/DX2 analytically ! ! A18 A(2,7,9) 91.3317 calculate D2E/DX2 analytically ! ! A19 A(2,7,10) 109.1178 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.1608 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.9699 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.0554 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 116.9901 calculate D2E/DX2 analytically ! ! A24 A(10,7,16) 98.8985 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.1178 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.7861 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 91.332 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9699 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0555 calculate D2E/DX2 analytically ! ! A30 A(7,10,15) 98.8981 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 115.1607 calculate D2E/DX2 analytically ! ! A32 A(11,10,15) 74.6399 calculate D2E/DX2 analytically ! ! A33 A(12,10,15) 116.9904 calculate D2E/DX2 analytically ! ! A34 A(2,16,8) 85.2357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.9195 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.8259 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.1073 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 108.3508 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -6.5557 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.6224 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.3685 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.3683 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 171.7274 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -73.0818 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 49.4844 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4671 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7236 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2898 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,8) -122.0812 calculate D2E/DX2 analytically ! ! D18 D(14,2,16,8) 82.5045 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,1) 57.9195 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,6) -108.3508 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,1) 172.8261 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,6) 6.5557 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,1) -33.1072 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,6) 160.6224 calculate D2E/DX2 analytically ! ! D25 D(4,3,10,7) -49.485 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,11) -171.728 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,12) 73.0814 calculate D2E/DX2 analytically ! ! D28 D(13,3,10,7) -175.2905 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,11) 62.4665 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,12) -52.7242 calculate D2E/DX2 analytically ! ! D31 D(2,7,10,3) 0.0003 calculate D2E/DX2 analytically ! ! D32 D(2,7,10,11) 102.5124 calculate D2E/DX2 analytically ! ! D33 D(2,7,10,12) -103.2378 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,15) 25.1752 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,3) -102.5119 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) 154.25 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,15) -77.3371 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,3) 103.2381 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,11) -154.2498 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,15) 128.413 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,3) -25.1747 calculate D2E/DX2 analytically ! ! D44 D(16,7,10,11) 77.3374 calculate D2E/DX2 analytically ! ! D45 D(16,7,10,12) -128.4128 calculate D2E/DX2 analytically ! ! D46 D(16,7,10,15) 0.0002 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,2) -125.7736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322555 -0.703602 -0.290043 2 6 0 -0.446985 -1.437176 0.489802 3 6 0 -0.446988 1.437174 0.489804 4 6 0 -1.322557 0.703600 -0.290042 5 1 0 -1.870088 -1.213483 -1.081440 6 1 0 -1.870093 1.213481 -1.081436 7 6 0 1.576456 -0.693039 -0.227355 8 1 0 2.075514 -1.235681 0.570445 9 1 0 1.473845 -1.236042 -1.160132 10 6 0 1.576453 0.693043 -0.227360 11 1 0 2.075510 1.235693 0.570435 12 1 0 1.473839 1.236040 -1.160140 13 1 0 -0.394211 2.517562 0.379393 14 1 0 -0.394204 -2.517563 0.379386 15 1 0 -0.126524 1.068086 1.457326 16 1 0 -0.126523 -1.068092 1.457326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383081 0.000000 3 C 2.440840 2.874350 0.000000 4 C 1.407202 2.440841 1.383081 0.000000 5 H 1.089073 2.131681 3.394113 2.145066 0.000000 6 H 2.145066 3.394114 2.131680 1.089072 2.426964 7 C 2.899708 2.272084 3.024310 3.218510 3.588731 8 H 3.545479 2.531818 3.676095 4.006012 4.277498 9 H 2.976642 2.540143 3.682115 3.512710 3.344935 10 C 3.218508 3.024311 2.272085 2.899707 4.030253 11 H 4.006012 3.676100 2.531816 3.545476 4.928985 12 H 3.512705 3.682113 2.540147 2.976641 4.145866 13 H 3.418459 3.956631 1.087297 2.144861 4.270005 14 H 2.144860 1.087296 3.956630 3.418459 2.452116 15 H 2.760918 2.704651 1.083984 2.148637 3.832872 16 H 2.148638 1.083984 2.704654 2.760921 3.083260 6 7 8 9 10 6 H 0.000000 7 C 4.030257 0.000000 8 H 4.928988 1.086280 0.000000 9 H 4.145875 1.084184 1.832185 0.000000 10 C 3.588730 1.386082 2.146050 2.145218 0.000000 11 H 4.277494 2.146050 2.471374 3.076741 1.086280 12 H 3.344934 2.145219 3.076742 2.472082 1.084184 13 H 2.452117 3.815708 4.496985 4.466465 2.753277 14 H 4.270005 2.753275 2.789127 2.738981 3.815707 15 H 3.083259 2.973189 3.308001 3.836831 2.424656 16 H 3.832874 2.424655 2.379834 3.072535 2.973195 11 12 13 14 15 11 H 0.000000 12 H 1.832184 0.000000 13 H 2.789123 2.738991 0.000000 14 H 4.496990 4.466459 5.035125 0.000000 15 H 2.379836 3.072539 1.826082 3.753730 0.000000 16 H 3.308013 3.836836 3.753733 1.826082 2.136178 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 1.322555 0.703602 -0.290043 2 6 0 0.446985 1.437176 0.489802 3 6 0 0.446988 -1.437174 0.489804 4 6 0 1.322557 -0.703600 -0.290042 5 1 0 1.870088 1.213483 -1.081440 6 1 0 1.870093 -1.213481 -1.081436 7 6 0 -1.576456 0.693039 -0.227355 8 1 0 -2.075514 1.235681 0.570445 9 1 0 -1.473845 1.236042 -1.160132 10 6 0 -1.576453 -0.693043 -0.227360 11 1 0 -2.075510 -1.235693 0.570435 12 1 0 -1.473839 -1.236040 -1.160140 13 1 0 0.394211 -2.517562 0.379393 14 1 0 0.394205 2.517563 0.379386 15 1 0 0.126524 -1.068086 1.457326 16 1 0 0.126523 1.068092 1.457326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401225 3.4585484 2.2557371 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9852501624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896445 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-01 1.63D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-02 4.28D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-04 2.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.62D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-10 2.28D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-13 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18530 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33510 -0.22111 -0.21891 Alpha virt. eigenvalues -- -0.00859 0.01959 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67245 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89385 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05972 1.07047 Alpha virt. eigenvalues -- 1.11177 1.16084 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61228 Alpha virt. eigenvalues -- 1.73963 1.76503 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97578 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12015 4.22899 4.27925 4.28744 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789073 0.564497 -0.043029 0.546475 0.369503 -0.045294 2 C 0.564497 5.097554 -0.030604 -0.043029 -0.059618 0.006653 3 C -0.043029 -0.030604 5.097553 0.564497 0.006653 -0.059618 4 C 0.546475 -0.043029 0.564497 4.789072 -0.045294 0.369503 5 H 0.369503 -0.059618 0.006653 -0.045294 0.617447 -0.008002 6 H -0.045294 0.006653 -0.059618 0.369503 -0.008002 0.617447 7 C -0.013626 0.090666 -0.014195 -0.022238 0.000601 -0.000100 8 H 0.000308 -0.008629 0.000868 0.000524 -0.000044 0.000006 9 H -0.002514 -0.007010 0.000601 0.000448 0.000400 -0.000006 10 C -0.022238 -0.014195 0.090666 -0.013626 -0.000100 0.000601 11 H 0.000524 0.000868 -0.008629 0.000308 0.000006 -0.000044 12 H 0.000448 0.000601 -0.007010 -0.002514 -0.000006 0.000400 13 H 0.005466 0.000390 0.362287 -0.026895 -0.000159 -0.007309 14 H -0.026895 0.362287 0.000390 0.005466 -0.007309 -0.000159 15 H -0.013399 0.005837 0.370659 -0.029618 -0.000012 0.005452 16 H -0.029618 0.370659 0.005837 -0.013399 0.005452 -0.000012 7 8 9 10 11 12 1 C -0.013626 0.000308 -0.002514 -0.022238 0.000524 0.000448 2 C 0.090666 -0.008629 -0.007010 -0.014195 0.000868 0.000601 3 C -0.014195 0.000868 0.000601 0.090666 -0.008629 -0.007010 4 C -0.022238 0.000524 0.000448 -0.013626 0.000308 -0.002514 5 H 0.000601 -0.000044 0.000400 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000400 7 C 5.023116 0.376820 0.382183 0.570220 -0.038184 -0.034306 8 H 0.376820 0.570648 -0.042359 -0.038184 -0.008124 0.004827 9 H 0.382183 -0.042359 0.553323 -0.034306 0.004827 -0.007934 10 C 0.570220 -0.038184 -0.034306 5.023116 0.376820 0.382183 11 H -0.038184 -0.008124 0.004827 0.376820 0.570648 -0.042359 12 H -0.034306 0.004827 -0.007934 0.382183 -0.042359 0.553323 13 H 0.000937 -0.000025 -0.000023 -0.004594 0.000387 -0.000779 14 H -0.004594 0.000387 -0.000780 0.000937 -0.000025 -0.000023 15 H -0.006337 0.000434 -0.000001 -0.013438 -0.002766 0.000918 16 H -0.013438 -0.002766 0.000918 -0.006337 0.000434 -0.000001 13 14 15 16 1 C 0.005466 -0.026895 -0.013399 -0.029618 2 C 0.000390 0.362287 0.005837 0.370659 3 C 0.362287 0.000390 0.370659 0.005837 4 C -0.026895 0.005466 -0.029618 -0.013399 5 H -0.000159 -0.007309 -0.000012 0.005452 6 H -0.007309 -0.000159 0.005452 -0.000012 7 C 0.000937 -0.004594 -0.006337 -0.013438 8 H -0.000025 0.000387 0.000434 -0.002766 9 H -0.000023 -0.000780 -0.000001 0.000918 10 C -0.004594 0.000937 -0.013438 -0.006337 11 H 0.000387 -0.000025 -0.002766 0.000434 12 H -0.000779 -0.000023 0.000918 -0.000001 13 H 0.573303 -0.000007 -0.043163 -0.000092 14 H -0.000007 0.573303 -0.000092 -0.043163 15 H -0.043163 -0.000092 0.564553 0.005140 16 H -0.000092 -0.043163 0.005140 0.564553 Mulliken charges: 1 1 C -0.079681 2 C -0.336926 3 C -0.336926 4 C -0.079681 5 H 0.120482 6 H 0.120482 7 C -0.297526 8 H 0.145310 9 H 0.152231 10 C -0.297525 11 H 0.145310 12 H 0.152231 13 H 0.140277 14 H 0.140277 15 H 0.155833 16 H 0.155833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040801 2 C -0.040817 3 C -0.040817 4 C 0.040801 7 C 0.000016 10 C 0.000016 APT charges: 1 1 C -0.489062 2 C -0.832706 3 C -0.832705 4 C -0.489062 5 H 0.484963 6 H 0.484964 7 C -0.890858 8 H 0.465698 9 H 0.406736 10 C -0.890859 11 H 0.465698 12 H 0.406737 13 H 0.526422 14 H 0.526422 15 H 0.328805 16 H 0.328806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004098 2 C 0.022522 3 C 0.022522 4 C -0.004098 7 C -0.018424 10 C -0.018424 Electronic spatial extent (au): = 615.1301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0066 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6394 YY= -35.6270 ZZ= -36.6986 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9564 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6322 YYY= 0.0000 ZZZ= 0.1693 XYY= -1.1115 XXY= 0.0000 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0000 YYZ= -1.1627 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1096 YYYY= -313.5686 ZZZZ= -102.6238 XXXY= -0.0001 XXXZ= -16.8010 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.7280 ZZZY= 0.0000 XXYY= -122.2734 XXZZ= -82.8037 YYZZ= -71.9647 XXYZ= 0.0000 YYXZ= -4.1385 ZZXY= 0.0000 N-N= 2.239852501624D+02 E-N=-9.900947846227D+02 KE= 2.321593739669D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.579 0.000 137.837 -12.361 0.000 74.238 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021684 0.000026501 0.000017656 2 6 0.000033509 0.000059200 -0.000065580 3 6 0.000033529 -0.000059091 -0.000065450 4 6 -0.000021507 -0.000026766 0.000018109 5 1 -0.000015103 0.000002354 -0.000006837 6 1 -0.000015259 -0.000002183 -0.000007198 7 6 0.000019485 0.000050828 0.000023291 8 1 0.000000276 -0.000013478 -0.000001936 9 1 -0.000016315 -0.000001595 -0.000004740 10 6 0.000019592 -0.000050729 0.000023676 11 1 0.000000331 0.000013467 -0.000001798 12 1 -0.000016477 0.000001530 -0.000004900 13 1 0.000003895 0.000001010 -0.000002977 14 1 0.000003845 -0.000001218 -0.000002955 15 1 -0.000004035 0.000016185 0.000040773 16 1 -0.000004080 -0.000016015 0.000040865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065580 RMS 0.000026341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060413 RMS 0.000013615 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02955 0.00161 0.00565 0.00686 0.01245 Eigenvalues --- 0.01442 0.01595 0.01675 0.01865 0.01888 Eigenvalues --- 0.02062 0.02212 0.02312 0.02591 0.02920 Eigenvalues --- 0.03769 0.04771 0.04857 0.05547 0.06264 Eigenvalues --- 0.06658 0.07541 0.08501 0.09953 0.11204 Eigenvalues --- 0.12432 0.12680 0.15903 0.30513 0.31856 Eigenvalues --- 0.34003 0.35277 0.35426 0.35992 0.36087 Eigenvalues --- 0.36119 0.36509 0.36665 0.36985 0.45380 Eigenvalues --- 0.45555 0.50095 Eigenvectors required to have negative eigenvalues: R8 R4 D23 D3 D24 1 0.56057 0.51398 0.22734 -0.19307 0.19187 A34 D6 D37 D40 R15 1 0.16492 -0.16189 0.15807 -0.15319 0.14899 RFO step: Lambda0=1.536749756D-08 Lambda=-2.30272883D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031586 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61358 R2 2.65923 -0.00006 0.00000 -0.00003 -0.00003 2.65920 R3 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R4 4.29362 0.00000 0.00000 0.00044 0.00044 4.29405 R5 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R6 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R7 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61358 R8 4.29362 -0.00001 0.00000 0.00044 0.00044 4.29405 R9 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R10 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R11 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R12 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R13 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 R14 2.61932 -0.00005 0.00000 -0.00021 -0.00021 2.61911 R15 4.58193 0.00000 0.00000 0.00039 0.00039 4.58232 R16 4.49723 0.00000 0.00000 0.00009 0.00009 4.49732 R17 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R18 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 R19 4.58194 0.00000 0.00000 0.00039 0.00039 4.58232 A1 2.12986 -0.00001 0.00000 0.00001 0.00001 2.12987 A2 2.07109 0.00002 0.00000 0.00006 0.00006 2.07115 A3 2.05802 -0.00001 0.00000 -0.00010 -0.00010 2.05793 A4 1.78452 0.00003 0.00000 0.00049 0.00049 1.78500 A5 2.09496 -0.00001 0.00000 -0.00011 -0.00011 2.09485 A6 2.10578 0.00002 0.00000 0.00014 0.00014 2.10592 A7 1.82363 -0.00001 0.00000 -0.00019 -0.00019 1.82344 A8 1.99832 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A9 1.78452 0.00004 0.00000 0.00049 0.00049 1.78500 A10 2.09496 -0.00001 0.00000 -0.00011 -0.00011 2.09485 A11 2.10578 0.00002 0.00000 0.00014 0.00014 2.10592 A12 1.82363 -0.00001 0.00000 -0.00019 -0.00019 1.82344 A13 1.99832 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A14 2.12986 -0.00001 0.00000 0.00001 0.00001 2.12987 A15 2.05803 -0.00001 0.00000 -0.00010 -0.00010 2.05793 A16 2.07109 0.00002 0.00000 0.00006 0.00006 2.07115 A17 1.58452 0.00000 0.00000 -0.00008 -0.00008 1.58444 A18 1.59404 0.00000 0.00000 -0.00050 -0.00050 1.59354 A19 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A20 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A21 2.09387 0.00001 0.00000 0.00029 0.00029 2.09416 A22 2.09536 0.00000 0.00000 -0.00005 -0.00005 2.09531 A23 2.04186 0.00000 0.00000 -0.00054 -0.00054 2.04133 A24 1.72610 0.00000 0.00000 0.00018 0.00018 1.72628 A25 1.90446 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A26 1.58452 0.00001 0.00000 -0.00008 -0.00008 1.58444 A27 1.59404 -0.00001 0.00000 -0.00050 -0.00050 1.59354 A28 2.09387 0.00001 0.00000 0.00029 0.00029 2.09416 A29 2.09536 0.00000 0.00000 -0.00005 -0.00005 2.09531 A30 1.72610 0.00000 0.00000 0.00018 0.00018 1.72628 A31 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A32 1.30271 0.00000 0.00000 -0.00013 -0.00013 1.30258 A33 2.04187 0.00000 0.00000 -0.00054 -0.00054 2.04133 A34 1.48764 0.00000 0.00000 0.00007 0.00007 1.48771 D1 -1.01089 0.00001 0.00000 0.00041 0.00041 -1.01048 D2 -3.01638 0.00000 0.00000 0.00034 0.00034 -3.01604 D3 0.57783 0.00003 0.00000 0.00071 0.00071 0.57854 D4 1.89108 0.00000 0.00000 0.00024 0.00024 1.89132 D5 -0.11442 0.00000 0.00000 0.00018 0.00018 -0.11424 D6 -2.80339 0.00002 0.00000 0.00054 0.00054 -2.80285 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90368 -0.00001 0.00000 -0.00015 -0.00015 2.90353 D9 -2.90367 0.00001 0.00000 0.00014 0.00014 -2.90353 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99721 0.00001 0.00000 -0.00003 -0.00003 2.99717 D12 -1.27552 0.00000 0.00000 -0.00003 -0.00003 -1.27555 D13 0.86367 -0.00001 0.00000 -0.00031 -0.00031 0.86336 D14 -1.09026 0.00000 0.00000 -0.00002 -0.00002 -1.09027 D15 0.92020 0.00000 0.00000 -0.00001 -0.00001 0.92019 D16 3.05938 -0.00001 0.00000 -0.00029 -0.00029 3.05910 D17 -2.13072 -0.00003 0.00000 -0.00049 -0.00049 -2.13121 D18 1.43998 -0.00001 0.00000 -0.00015 -0.00015 1.43982 D19 1.01089 -0.00001 0.00000 -0.00041 -0.00041 1.01048 D20 -1.89108 0.00000 0.00000 -0.00024 -0.00024 -1.89132 D21 3.01638 -0.00001 0.00000 -0.00034 -0.00034 3.01604 D22 0.11442 0.00000 0.00000 -0.00018 -0.00018 0.11424 D23 -0.57783 -0.00003 0.00000 -0.00071 -0.00071 -0.57854 D24 2.80339 -0.00002 0.00000 -0.00054 -0.00054 2.80285 D25 -0.86368 0.00000 0.00000 0.00032 0.00032 -0.86336 D26 -2.99722 -0.00001 0.00000 0.00004 0.00004 -2.99717 D27 1.27551 0.00000 0.00000 0.00004 0.00004 1.27555 D28 -3.05940 0.00001 0.00000 0.00030 0.00030 -3.05910 D29 1.09025 0.00000 0.00000 0.00003 0.00003 1.09027 D30 -0.92021 0.00000 0.00000 0.00002 0.00002 -0.92019 D31 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D32 1.78918 0.00001 0.00000 0.00002 0.00002 1.78920 D33 -1.80184 0.00001 0.00000 0.00066 0.00066 -1.80118 D34 0.43939 0.00001 0.00000 0.00006 0.00006 0.43945 D35 -1.78917 -0.00001 0.00000 -0.00003 -0.00003 -1.78920 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.69217 0.00001 0.00000 0.00064 0.00064 2.69281 D38 -1.34979 0.00000 0.00000 0.00004 0.00004 -1.34975 D39 1.80185 -0.00001 0.00000 -0.00067 -0.00067 1.80118 D40 -2.69217 -0.00001 0.00000 -0.00064 -0.00064 -2.69281 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.24123 0.00000 0.00000 -0.00060 -0.00060 2.24063 D43 -0.43938 -0.00001 0.00000 -0.00007 -0.00007 -0.43945 D44 1.34979 0.00000 0.00000 -0.00004 -0.00004 1.34975 D45 -2.24123 0.00000 0.00000 0.00059 0.00059 -2.24063 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.19516 -0.00001 0.00000 -0.00015 -0.00015 -2.19531 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.074527D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4072 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2721 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 2.2721 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0863 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3861 -DE/DX = 0.0 ! ! R15 R(7,16) 2.4247 -DE/DX = 0.0 ! ! R16 R(8,16) 2.3798 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0842 -DE/DX = 0.0 ! ! R19 R(10,15) 2.4247 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0319 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6647 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9161 -DE/DX = 0.0 ! ! A4 A(1,2,7) 102.2453 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0326 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6525 -DE/DX = 0.0 ! ! A7 A(7,2,14) 104.4862 -DE/DX = 0.0 ! ! A8 A(14,2,16) 114.495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 102.2453 -DE/DX = 0.0 ! ! A10 A(4,3,13) 120.0326 -DE/DX = 0.0 ! ! A11 A(4,3,15) 120.6524 -DE/DX = 0.0 ! ! A12 A(10,3,13) 104.4863 -DE/DX = 0.0 ! ! A13 A(13,3,15) 114.4951 -DE/DX = 0.0 ! ! A14 A(1,4,3) 122.0319 -DE/DX = 0.0 ! ! A15 A(1,4,6) 117.9162 -DE/DX = 0.0 ! ! A16 A(3,4,6) 118.6647 -DE/DX = 0.0 ! ! A17 A(2,7,8) 90.7862 -DE/DX = 0.0 ! ! A18 A(2,7,9) 91.3317 -DE/DX = 0.0 ! ! A19 A(2,7,10) 109.1178 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.1608 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9699 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.0554 -DE/DX = 0.0 ! ! A23 A(9,7,16) 116.9901 -DE/DX = 0.0 ! ! A24 A(10,7,16) 98.8985 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.1178 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.7861 -DE/DX = 0.0 ! ! A27 A(3,10,12) 91.332 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9699 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0555 -DE/DX = 0.0 ! ! A30 A(7,10,15) 98.8981 -DE/DX = 0.0 ! ! A31 A(11,10,12) 115.1607 -DE/DX = 0.0 ! ! A32 A(11,10,15) 74.6399 -DE/DX = 0.0 ! ! A33 A(12,10,15) 116.9904 -DE/DX = 0.0 ! ! A34 A(2,16,8) 85.2357 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.9195 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.8259 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.1073 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 108.3508 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -6.5557 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.6224 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3685 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3683 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.7274 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -73.0818 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 49.4844 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4671 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7236 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2898 -DE/DX = 0.0 ! ! D17 D(1,2,16,8) -122.0812 -DE/DX = 0.0 ! ! D18 D(14,2,16,8) 82.5045 -DE/DX = 0.0 ! ! D19 D(10,3,4,1) 57.9195 -DE/DX = 0.0 ! ! D20 D(10,3,4,6) -108.3508 -DE/DX = 0.0 ! ! D21 D(13,3,4,1) 172.8261 -DE/DX = 0.0 ! ! D22 D(13,3,4,6) 6.5557 -DE/DX = 0.0 ! ! D23 D(15,3,4,1) -33.1072 -DE/DX = 0.0 ! ! D24 D(15,3,4,6) 160.6224 -DE/DX = 0.0 ! ! D25 D(4,3,10,7) -49.485 -DE/DX = 0.0 ! ! D26 D(4,3,10,11) -171.728 -DE/DX = 0.0 ! ! D27 D(4,3,10,12) 73.0814 -DE/DX = 0.0 ! ! D28 D(13,3,10,7) -175.2905 -DE/DX = 0.0 ! ! D29 D(13,3,10,11) 62.4665 -DE/DX = 0.0 ! ! D30 D(13,3,10,12) -52.7242 -DE/DX = 0.0 ! ! D31 D(2,7,10,3) 0.0003 -DE/DX = 0.0 ! ! D32 D(2,7,10,11) 102.5124 -DE/DX = 0.0 ! ! D33 D(2,7,10,12) -103.2378 -DE/DX = 0.0 ! ! D34 D(2,7,10,15) 25.1752 -DE/DX = 0.0 ! ! D35 D(8,7,10,3) -102.5119 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) 0.0001 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 154.25 -DE/DX = 0.0 ! ! D38 D(8,7,10,15) -77.3371 -DE/DX = 0.0 ! ! D39 D(9,7,10,3) 103.2381 -DE/DX = 0.0 ! ! D40 D(9,7,10,11) -154.2498 -DE/DX = 0.0 ! ! D41 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,7,10,15) 128.413 -DE/DX = 0.0 ! ! D43 D(16,7,10,3) -25.1747 -DE/DX = 0.0 ! ! D44 D(16,7,10,11) 77.3374 -DE/DX = 0.0 ! ! D45 D(16,7,10,12) -128.4128 -DE/DX = 0.0 ! ! D46 D(16,7,10,15) 0.0002 -DE/DX = 0.0 ! ! D47 D(8,7,16,2) -125.7736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322555 -0.703602 -0.290043 2 6 0 -0.446985 -1.437176 0.489802 3 6 0 -0.446988 1.437174 0.489804 4 6 0 -1.322557 0.703600 -0.290042 5 1 0 -1.870088 -1.213483 -1.081440 6 1 0 -1.870093 1.213481 -1.081436 7 6 0 1.576456 -0.693039 -0.227355 8 1 0 2.075514 -1.235681 0.570445 9 1 0 1.473845 -1.236042 -1.160132 10 6 0 1.576453 0.693043 -0.227360 11 1 0 2.075510 1.235693 0.570435 12 1 0 1.473839 1.236040 -1.160140 13 1 0 -0.394211 2.517562 0.379393 14 1 0 -0.394204 -2.517563 0.379386 15 1 0 -0.126524 1.068086 1.457326 16 1 0 -0.126523 -1.068092 1.457326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383081 0.000000 3 C 2.440840 2.874350 0.000000 4 C 1.407202 2.440841 1.383081 0.000000 5 H 1.089073 2.131681 3.394113 2.145066 0.000000 6 H 2.145066 3.394114 2.131680 1.089072 2.426964 7 C 2.899708 2.272084 3.024310 3.218510 3.588731 8 H 3.545479 2.531818 3.676095 4.006012 4.277498 9 H 2.976642 2.540143 3.682115 3.512710 3.344935 10 C 3.218508 3.024311 2.272085 2.899707 4.030253 11 H 4.006012 3.676100 2.531816 3.545476 4.928985 12 H 3.512705 3.682113 2.540147 2.976641 4.145866 13 H 3.418459 3.956631 1.087297 2.144861 4.270005 14 H 2.144860 1.087296 3.956630 3.418459 2.452116 15 H 2.760918 2.704651 1.083984 2.148637 3.832872 16 H 2.148638 1.083984 2.704654 2.760921 3.083260 6 7 8 9 10 6 H 0.000000 7 C 4.030257 0.000000 8 H 4.928988 1.086280 0.000000 9 H 4.145875 1.084184 1.832185 0.000000 10 C 3.588730 1.386082 2.146050 2.145218 0.000000 11 H 4.277494 2.146050 2.471374 3.076741 1.086280 12 H 3.344934 2.145219 3.076742 2.472082 1.084184 13 H 2.452117 3.815708 4.496985 4.466465 2.753277 14 H 4.270005 2.753275 2.789127 2.738981 3.815707 15 H 3.083259 2.973189 3.308001 3.836831 2.424656 16 H 3.832874 2.424655 2.379834 3.072535 2.973195 11 12 13 14 15 11 H 0.000000 12 H 1.832184 0.000000 13 H 2.789123 2.738991 0.000000 14 H 4.496990 4.466459 5.035125 0.000000 15 H 2.379836 3.072539 1.826082 3.753730 0.000000 16 H 3.308013 3.836836 3.753733 1.826082 2.136178 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 1.322555 0.703602 -0.290043 2 6 0 0.446985 1.437176 0.489802 3 6 0 0.446988 -1.437174 0.489804 4 6 0 1.322557 -0.703600 -0.290042 5 1 0 1.870088 1.213483 -1.081440 6 1 0 1.870093 -1.213481 -1.081436 7 6 0 -1.576456 0.693039 -0.227355 8 1 0 -2.075514 1.235681 0.570445 9 1 0 -1.473845 1.236042 -1.160132 10 6 0 -1.576453 -0.693043 -0.227360 11 1 0 -2.075510 -1.235693 0.570435 12 1 0 -1.473839 -1.236040 -1.160140 13 1 0 0.394211 -2.517562 0.379393 14 1 0 0.394205 2.517563 0.379386 15 1 0 0.126524 -1.068086 1.457326 16 1 0 0.126523 1.068092 1.457326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401225 3.4585484 2.2557371 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C6H10|XO213|27-Nov- 2015|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity genchk ||Title Card Required||0,1|C,-1.322555,-0.703602,-0.290043|C,-0.446985 ,-1.437176,0.489802|C,-0.446988,1.437174,0.489804|C,-1.322557,0.7036,- 0.290042|H,-1.870088,-1.213483,-1.08144|H,-1.870093,1.213481,-1.081436 |C,1.576456,-0.693039,-0.227355|H,2.075514,-1.235681,0.570445|H,1.4738 45,-1.236042,-1.160132|C,1.576453,0.693043,-0.22736|H,2.07551,1.235693 ,0.570435|H,1.473839,1.23604,-1.16014|H,-0.394211,2.517562,0.379393|H, -0.394204,-2.517563,0.379386|H,-0.126524,1.068086,1.457326|H,-0.126523 ,-1.068092,1.457326||Version=EM64W-G09RevD.01|State=1-A|HF=-234.543896 4|RMSD=8.861e-009|RMSF=2.634e-005|Dipole=0.1551696,0.0000006,0.0026087 |Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-2.2188127,1.507759,0.7110537,-0.0 000093,1.9242815,0.0000032|PG=C01 [X(C6H10)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 14:28:54 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part II\direct_ts_6-31Gd_new_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.322555,-0.703602,-0.290043 C,0,-0.446985,-1.437176,0.489802 C,0,-0.446988,1.437174,0.489804 C,0,-1.322557,0.7036,-0.290042 H,0,-1.870088,-1.213483,-1.08144 H,0,-1.870093,1.213481,-1.081436 C,0,1.576456,-0.693039,-0.227355 H,0,2.075514,-1.235681,0.570445 H,0,1.473845,-1.236042,-1.160132 C,0,1.576453,0.693043,-0.22736 H,0,2.07551,1.235693,0.570435 H,0,1.473839,1.23604,-1.16014 H,0,-0.394211,2.517562,0.379393 H,0,-0.394204,-2.517563,0.379386 H,0,-0.126524,1.068086,1.457326 H,0,-0.126523,-1.068092,1.457326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2721 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(7,16) 2.4247 calculate D2E/DX2 analytically ! ! R16 R(8,16) 2.3798 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(10,15) 2.4247 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0319 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6647 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9161 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 102.2453 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0326 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6525 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 104.4862 calculate D2E/DX2 analytically ! ! A8 A(14,2,16) 114.495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 102.2453 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 120.0326 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 120.6524 calculate D2E/DX2 analytically ! ! A12 A(10,3,13) 104.4863 calculate D2E/DX2 analytically ! ! A13 A(13,3,15) 114.4951 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 122.0319 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 117.9162 calculate D2E/DX2 analytically ! ! A16 A(3,4,6) 118.6647 calculate D2E/DX2 analytically ! ! A17 A(2,7,8) 90.7862 calculate D2E/DX2 analytically ! ! A18 A(2,7,9) 91.3317 calculate D2E/DX2 analytically ! ! A19 A(2,7,10) 109.1178 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.1608 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.9699 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 120.0554 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 116.9901 calculate D2E/DX2 analytically ! ! A24 A(10,7,16) 98.8985 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.1178 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.7861 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 91.332 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9699 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0555 calculate D2E/DX2 analytically ! ! A30 A(7,10,15) 98.8981 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 115.1607 calculate D2E/DX2 analytically ! ! A32 A(11,10,15) 74.6399 calculate D2E/DX2 analytically ! ! A33 A(12,10,15) 116.9904 calculate D2E/DX2 analytically ! ! A34 A(2,16,8) 85.2357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.9195 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.8259 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.1073 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 108.3508 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -6.5557 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.6224 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.3685 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.3683 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 171.7274 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -73.0818 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 49.4844 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4671 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7236 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2898 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,8) -122.0812 calculate D2E/DX2 analytically ! ! D18 D(14,2,16,8) 82.5045 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,1) 57.9195 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,6) -108.3508 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,1) 172.8261 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,6) 6.5557 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,1) -33.1072 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,6) 160.6224 calculate D2E/DX2 analytically ! ! D25 D(4,3,10,7) -49.485 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,11) -171.728 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,12) 73.0814 calculate D2E/DX2 analytically ! ! D28 D(13,3,10,7) -175.2905 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,11) 62.4665 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,12) -52.7242 calculate D2E/DX2 analytically ! ! D31 D(2,7,10,3) 0.0003 calculate D2E/DX2 analytically ! ! D32 D(2,7,10,11) 102.5124 calculate D2E/DX2 analytically ! ! D33 D(2,7,10,12) -103.2378 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,15) 25.1752 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,3) -102.5119 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,12) 154.25 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,15) -77.3371 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,3) 103.2381 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,11) -154.2498 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,15) 128.413 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,3) -25.1747 calculate D2E/DX2 analytically ! ! D44 D(16,7,10,11) 77.3374 calculate D2E/DX2 analytically ! ! D45 D(16,7,10,12) -128.4128 calculate D2E/DX2 analytically ! ! D46 D(16,7,10,15) 0.0002 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,2) -125.7736 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 -1.322555 -0.703602 -0.290043 2 6 0 -0.446985 -1.437176 0.489802 3 6 0 -0.446988 1.437174 0.489804 4 6 0 -1.322557 0.703600 -0.290042 5 1 0 -1.870088 -1.213483 -1.081440 6 1 0 -1.870093 1.213481 -1.081436 7 6 0 1.576456 -0.693039 -0.227355 8 1 0 2.075514 -1.235681 0.570445 9 1 0 1.473845 -1.236042 -1.160132 10 6 0 1.576453 0.693043 -0.227360 11 1 0 2.075510 1.235693 0.570435 12 1 0 1.473839 1.236040 -1.160140 13 1 0 -0.394211 2.517562 0.379393 14 1 0 -0.394204 -2.517563 0.379386 15 1 0 -0.126524 1.068086 1.457326 16 1 0 -0.126523 -1.068092 1.457326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383081 0.000000 3 C 2.440840 2.874350 0.000000 4 C 1.407202 2.440841 1.383081 0.000000 5 H 1.089073 2.131681 3.394113 2.145066 0.000000 6 H 2.145066 3.394114 2.131680 1.089072 2.426964 7 C 2.899708 2.272084 3.024310 3.218510 3.588731 8 H 3.545479 2.531818 3.676095 4.006012 4.277498 9 H 2.976642 2.540143 3.682115 3.512710 3.344935 10 C 3.218508 3.024311 2.272085 2.899707 4.030253 11 H 4.006012 3.676100 2.531816 3.545476 4.928985 12 H 3.512705 3.682113 2.540147 2.976641 4.145866 13 H 3.418459 3.956631 1.087297 2.144861 4.270005 14 H 2.144860 1.087296 3.956630 3.418459 2.452116 15 H 2.760918 2.704651 1.083984 2.148637 3.832872 16 H 2.148638 1.083984 2.704654 2.760921 3.083260 6 7 8 9 10 6 H 0.000000 7 C 4.030257 0.000000 8 H 4.928988 1.086280 0.000000 9 H 4.145875 1.084184 1.832185 0.000000 10 C 3.588730 1.386082 2.146050 2.145218 0.000000 11 H 4.277494 2.146050 2.471374 3.076741 1.086280 12 H 3.344934 2.145219 3.076742 2.472082 1.084184 13 H 2.452117 3.815708 4.496985 4.466465 2.753277 14 H 4.270005 2.753275 2.789127 2.738981 3.815707 15 H 3.083259 2.973189 3.308001 3.836831 2.424656 16 H 3.832874 2.424655 2.379834 3.072535 2.973195 11 12 13 14 15 11 H 0.000000 12 H 1.832184 0.000000 13 H 2.789123 2.738991 0.000000 14 H 4.496990 4.466459 5.035125 0.000000 15 H 2.379836 3.072539 1.826082 3.753730 0.000000 16 H 3.308013 3.836836 3.753733 1.826082 2.136178 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 1.322555 0.703602 -0.290043 2 6 0 0.446985 1.437176 0.489802 3 6 0 0.446988 -1.437174 0.489804 4 6 0 1.322557 -0.703600 -0.290042 5 1 0 1.870088 1.213483 -1.081440 6 1 0 1.870093 -1.213481 -1.081436 7 6 0 -1.576456 0.693039 -0.227355 8 1 0 -2.075514 1.235681 0.570445 9 1 0 -1.473845 1.236042 -1.160132 10 6 0 -1.576453 -0.693043 -0.227360 11 1 0 -2.075510 -1.235693 0.570435 12 1 0 -1.473839 -1.236040 -1.160140 13 1 0 0.394211 -2.517562 0.379393 14 1 0 0.394205 2.517563 0.379386 15 1 0 0.126524 -1.068086 1.457326 16 1 0 0.126523 1.068092 1.457326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401225 3.4585484 2.2557371 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9852501624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part II\direct_ts_6-31Gd_new_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896445 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18530 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33510 -0.22111 -0.21891 Alpha virt. eigenvalues -- -0.00859 0.01959 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64309 0.65793 0.67245 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89385 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05972 1.07047 Alpha virt. eigenvalues -- 1.11177 1.16084 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61228 Alpha virt. eigenvalues -- 1.73963 1.76503 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97577 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12015 4.22899 4.27925 4.28744 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789073 0.564497 -0.043029 0.546475 0.369503 -0.045294 2 C 0.564497 5.097554 -0.030604 -0.043029 -0.059618 0.006653 3 C -0.043029 -0.030604 5.097553 0.564497 0.006653 -0.059618 4 C 0.546475 -0.043029 0.564497 4.789073 -0.045294 0.369503 5 H 0.369503 -0.059618 0.006653 -0.045294 0.617447 -0.008002 6 H -0.045294 0.006653 -0.059618 0.369503 -0.008002 0.617447 7 C -0.013626 0.090666 -0.014195 -0.022238 0.000601 -0.000100 8 H 0.000308 -0.008629 0.000868 0.000524 -0.000044 0.000006 9 H -0.002514 -0.007010 0.000601 0.000448 0.000400 -0.000006 10 C -0.022238 -0.014195 0.090666 -0.013626 -0.000100 0.000601 11 H 0.000524 0.000868 -0.008629 0.000308 0.000006 -0.000044 12 H 0.000448 0.000601 -0.007010 -0.002514 -0.000006 0.000400 13 H 0.005466 0.000390 0.362287 -0.026895 -0.000159 -0.007309 14 H -0.026895 0.362287 0.000390 0.005466 -0.007309 -0.000159 15 H -0.013399 0.005837 0.370659 -0.029618 -0.000012 0.005452 16 H -0.029618 0.370659 0.005837 -0.013399 0.005452 -0.000012 7 8 9 10 11 12 1 C -0.013626 0.000308 -0.002514 -0.022238 0.000524 0.000448 2 C 0.090666 -0.008629 -0.007010 -0.014195 0.000868 0.000601 3 C -0.014195 0.000868 0.000601 0.090666 -0.008629 -0.007010 4 C -0.022238 0.000524 0.000448 -0.013626 0.000308 -0.002514 5 H 0.000601 -0.000044 0.000400 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000400 7 C 5.023116 0.376820 0.382183 0.570220 -0.038184 -0.034306 8 H 0.376820 0.570648 -0.042359 -0.038184 -0.008124 0.004827 9 H 0.382183 -0.042359 0.553323 -0.034306 0.004827 -0.007934 10 C 0.570220 -0.038184 -0.034306 5.023116 0.376820 0.382183 11 H -0.038184 -0.008124 0.004827 0.376820 0.570648 -0.042359 12 H -0.034306 0.004827 -0.007934 0.382183 -0.042359 0.553323 13 H 0.000937 -0.000025 -0.000023 -0.004594 0.000387 -0.000779 14 H -0.004594 0.000387 -0.000780 0.000937 -0.000025 -0.000023 15 H -0.006337 0.000434 -0.000001 -0.013438 -0.002766 0.000918 16 H -0.013438 -0.002766 0.000918 -0.006337 0.000434 -0.000001 13 14 15 16 1 C 0.005466 -0.026895 -0.013399 -0.029618 2 C 0.000390 0.362287 0.005837 0.370659 3 C 0.362287 0.000390 0.370659 0.005837 4 C -0.026895 0.005466 -0.029618 -0.013399 5 H -0.000159 -0.007309 -0.000012 0.005452 6 H -0.007309 -0.000159 0.005452 -0.000012 7 C 0.000937 -0.004594 -0.006337 -0.013438 8 H -0.000025 0.000387 0.000434 -0.002766 9 H -0.000023 -0.000780 -0.000001 0.000918 10 C -0.004594 0.000937 -0.013438 -0.006337 11 H 0.000387 -0.000025 -0.002766 0.000434 12 H -0.000779 -0.000023 0.000918 -0.000001 13 H 0.573303 -0.000007 -0.043163 -0.000092 14 H -0.000007 0.573302 -0.000092 -0.043163 15 H -0.043163 -0.000092 0.564553 0.005140 16 H -0.000092 -0.043163 0.005140 0.564553 Mulliken charges: 1 1 C -0.079682 2 C -0.336926 3 C -0.336926 4 C -0.079682 5 H 0.120482 6 H 0.120482 7 C -0.297526 8 H 0.145310 9 H 0.152231 10 C -0.297526 11 H 0.145310 12 H 0.152231 13 H 0.140277 14 H 0.140277 15 H 0.155833 16 H 0.155833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040801 2 C -0.040817 3 C -0.040817 4 C 0.040801 7 C 0.000016 10 C 0.000016 APT charges: 1 1 C -0.060673 2 C 0.067116 3 C 0.067116 4 C -0.060672 5 H 0.005083 6 H 0.005083 7 C -0.008318 8 H 0.004290 9 H -0.005145 10 C -0.008317 11 H 0.004290 12 H -0.005145 13 H 0.002113 14 H 0.002113 15 H -0.004467 16 H -0.004467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055590 2 C 0.064762 3 C 0.064762 4 C -0.055590 7 C -0.009173 10 C -0.009172 Electronic spatial extent (au): = 615.1301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0066 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6394 YY= -35.6270 ZZ= -36.6986 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9564 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6322 YYY= 0.0000 ZZZ= 0.1693 XYY= -1.1115 XXY= 0.0000 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0000 YYZ= -1.1627 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1096 YYYY= -313.5686 ZZZZ= -102.6238 XXXY= -0.0001 XXXZ= -16.8010 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.7280 ZZZY= 0.0000 XXYY= -122.2734 XXZZ= -82.8037 YYZZ= -71.9647 XXYZ= 0.0000 YYXZ= -4.1385 ZZXY= 0.0000 N-N= 2.239852501624D+02 E-N=-9.900947906612D+02 KE= 2.321593757874D+02 Exact polarizability: 76.071 0.000 80.745 -6.781 0.000 50.535 Approx polarizability: 130.579 0.000 137.837 -12.361 0.000 74.238 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 --- -525.3394 -7.4686 0.0007 0.0008 0.0009 10.6347 Low frequencies --- 20.1625 135.9709 203.7280 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9385149 3.0819524 0.8393250 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 -- -525.3390 135.9156 203.7152 Red. masses -- 8.2377 2.1670 3.9485 Frc consts -- 1.3395 0.0236 0.0965 IR Inten -- 5.8012 0.7262 0.9912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 0.02 -0.02 -0.04 0.10 0.05 0.06 2 6 0.36 0.12 0.11 0.09 0.06 -0.05 0.22 0.12 0.11 3 6 0.36 -0.12 0.11 -0.09 0.06 0.05 -0.22 0.12 -0.11 4 6 0.01 -0.07 0.02 -0.02 -0.02 0.04 -0.10 0.05 -0.06 5 1 -0.09 -0.01 -0.09 0.03 -0.09 -0.08 0.20 0.04 0.13 6 1 -0.09 0.01 -0.09 -0.03 -0.09 0.08 -0.20 0.04 -0.13 7 6 -0.38 -0.10 -0.12 -0.09 -0.05 0.16 -0.06 -0.16 -0.12 8 1 0.09 0.05 0.06 -0.06 -0.29 0.35 -0.04 -0.02 -0.21 9 1 0.13 0.04 0.02 -0.21 0.20 0.29 0.08 -0.29 -0.18 10 6 -0.38 0.10 -0.12 0.09 -0.05 -0.16 0.06 -0.16 0.12 11 1 0.09 -0.05 0.06 0.06 -0.29 -0.35 0.04 -0.02 0.21 12 1 0.13 -0.04 0.02 0.21 0.20 -0.29 -0.08 -0.29 0.18 13 1 0.24 -0.10 0.06 -0.10 0.06 0.13 -0.31 0.13 -0.15 14 1 0.24 0.10 0.06 0.10 0.06 -0.13 0.31 0.13 0.15 15 1 -0.18 0.03 -0.14 -0.10 0.13 0.02 0.00 0.07 -0.01 16 1 -0.18 -0.03 -0.14 0.10 0.13 -0.02 0.00 0.07 0.01 4 5 6 A A A Frequencies -- 284.5518 377.2215 404.8255 Red. masses -- 2.7207 2.5724 2.8915 Frc consts -- 0.1298 0.2157 0.2792 IR Inten -- 0.3289 0.1098 2.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 3 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 4 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 5 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 6 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 7 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 8 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 9 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 10 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 11 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 12 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 13 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 14 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 15 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 16 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.5553 591.2298 624.0989 Red. masses -- 2.5102 2.0015 1.0937 Frc consts -- 0.3559 0.4122 0.2510 IR Inten -- 0.6254 0.0145 1.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 2 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 3 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 4 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 5 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 6 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 7 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 8 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 9 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 10 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 11 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 12 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 13 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 14 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 15 1 0.31 0.09 0.14 0.08 0.47 -0.21 -0.02 0.02 0.00 16 1 -0.31 0.09 -0.14 -0.08 0.47 0.21 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 696.8286 782.5316 815.1548 Red. masses -- 1.2075 1.5040 1.1181 Frc consts -- 0.3454 0.5426 0.4377 IR Inten -- 24.2290 0.5184 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 6 0.00 -0.04 0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 3 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 4 6 0.07 0.00 0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 5 1 -0.37 -0.05 -0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 6 1 -0.37 0.05 -0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 8 1 0.02 0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 9 1 -0.02 0.00 -0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 10 6 -0.02 0.00 -0.02 0.04 0.01 0.01 0.02 0.04 0.02 11 1 0.02 -0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 12 1 -0.02 0.00 -0.01 0.02 -0.01 0.03 0.33 0.05 0.06 13 1 -0.32 0.09 -0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 14 1 -0.32 -0.09 -0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 15 1 0.19 -0.11 0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 16 1 0.19 0.11 0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 855.3178 910.2842 951.5096 Red. masses -- 1.0296 1.1532 1.3758 Frc consts -- 0.4438 0.5630 0.7339 IR Inten -- 0.2445 13.8459 17.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 3 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 4 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 5 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 6 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 7 6 0.01 -0.01 -0.02 -0.07 -0.01 -0.02 0.02 0.01 0.01 8 1 -0.12 -0.43 0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 9 1 0.08 0.43 0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 10 6 0.01 0.01 -0.02 0.07 -0.01 0.02 0.02 -0.01 0.01 11 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 12 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 13 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 14 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 15 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.4694 984.5248 992.2928 Red. masses -- 1.2874 1.3169 1.1335 Frc consts -- 0.7159 0.7521 0.6576 IR Inten -- 0.1557 2.8001 2.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 2 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 3 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 4 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 5 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 6 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 7 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 8 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.06 -0.16 9 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 10 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 11 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.06 0.16 12 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 13 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.05 14 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.05 15 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 16 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1010.8879 1016.7537 1110.2636 Red. masses -- 1.1859 1.1253 1.6492 Frc consts -- 0.7140 0.6854 1.1978 IR Inten -- 27.8384 5.3594 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 3 6 0.06 0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 4 6 -0.01 0.01 -0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 5 1 -0.08 0.07 -0.01 0.39 0.08 0.31 -0.16 0.55 0.04 6 1 -0.08 -0.07 -0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 7 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 8 1 -0.28 -0.09 -0.11 0.22 0.03 0.10 0.08 0.04 0.03 9 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 10 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 11 1 -0.28 0.09 -0.11 -0.22 0.03 -0.10 0.08 -0.04 0.03 12 1 -0.30 0.13 -0.09 0.13 0.02 0.03 0.05 -0.04 0.02 13 1 -0.09 0.06 -0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 14 1 -0.09 -0.06 -0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 15 1 -0.45 -0.02 -0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 16 1 -0.45 0.02 -0.13 0.34 0.11 0.18 -0.18 0.25 0.10 22 23 24 A A A Frequencies -- 1114.5390 1255.4605 1260.2698 Red. masses -- 1.5296 1.4108 1.7946 Frc consts -- 1.1195 1.3101 1.6794 IR Inten -- 0.4943 0.0401 0.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 2 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 3 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 4 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 5 1 0.12 -0.32 -0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 6 1 -0.12 -0.32 0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 7 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 8 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 9 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 10 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 11 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 12 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 13 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 14 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 15 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 16 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 25 26 27 A A A Frequencies -- 1281.3380 1326.8418 1454.8722 Red. masses -- 1.4708 1.5037 1.2177 Frc consts -- 1.4227 1.5598 1.5186 IR Inten -- 0.2760 1.5207 0.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 3 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 4 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 5 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 6 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 7 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 8 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 9 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 10 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 11 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 12 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 13 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 14 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 15 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 16 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4254 1514.2581 1567.8446 Red. masses -- 1.1082 1.6329 1.4330 Frc consts -- 1.4543 2.2060 2.0754 IR Inten -- 1.1742 6.8637 2.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 2 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 3 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 4 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 6 1 0.00 -0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 7 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 8 1 0.02 -0.38 0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 9 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 10 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 11 1 -0.02 -0.38 -0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 12 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 13 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.25 14 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.25 15 1 0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 16 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.3321 1617.1801 3153.0062 Red. masses -- 2.4775 2.3652 1.0815 Frc consts -- 3.7994 3.6444 6.3349 IR Inten -- 1.3588 0.6268 4.0156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.04 0.11 -0.10 -0.11 0.03 0.03 -0.04 2 6 0.06 -0.09 -0.06 -0.10 0.10 0.10 0.00 -0.01 0.00 3 6 0.06 0.09 -0.06 0.10 0.10 -0.10 0.00 -0.01 0.00 4 6 -0.06 -0.16 0.04 -0.11 -0.10 0.11 -0.03 0.03 0.04 5 1 0.10 -0.14 -0.05 -0.09 0.37 0.04 -0.34 -0.31 0.49 6 1 0.10 0.14 -0.05 0.09 0.37 -0.04 0.34 -0.31 -0.49 7 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.21 0.23 0.01 0.00 0.01 0.02 -0.02 -0.03 9 1 0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 10 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.21 0.23 -0.01 0.00 -0.01 -0.02 -0.02 0.03 12 1 0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 13 1 -0.07 0.07 0.22 -0.16 0.08 0.33 0.01 0.20 0.02 14 1 -0.07 -0.07 0.22 0.16 0.08 -0.33 -0.01 0.20 -0.02 15 1 -0.06 -0.36 0.07 -0.06 -0.38 0.03 0.02 -0.03 -0.06 16 1 -0.06 0.36 0.07 0.06 -0.38 -0.03 -0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3162.2836 3163.3542 3170.6238 Red. masses -- 1.0534 1.0646 1.0618 Frc consts -- 6.2064 6.2770 6.2889 IR Inten -- 3.1058 23.1965 26.8237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 3 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 5 1 0.05 0.05 -0.07 0.19 0.18 -0.28 0.09 0.08 -0.12 6 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 -0.09 0.08 0.12 7 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 8 1 0.24 -0.27 -0.41 -0.04 0.04 0.06 -0.08 0.08 0.13 9 1 -0.05 -0.19 0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 10 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.24 -0.27 0.41 -0.04 -0.04 0.06 0.08 0.09 -0.13 12 1 0.05 -0.19 -0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 13 1 0.01 0.14 0.02 0.02 0.48 0.06 0.02 0.51 0.06 14 1 -0.01 0.14 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 15 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 16 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.4987 3177.6964 3239.2022 Red. masses -- 1.0664 1.0832 1.1144 Frc consts -- 6.3315 6.4444 6.8890 IR Inten -- 10.4677 7.7692 0.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 4 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 6 1 -0.09 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 7 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 8 1 -0.24 0.26 0.40 0.06 -0.06 -0.10 -0.17 0.19 0.27 9 1 0.05 0.20 -0.36 -0.01 -0.05 0.09 -0.06 -0.27 0.47 10 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 11 1 -0.24 -0.26 0.40 0.06 0.06 -0.10 0.17 0.19 -0.27 12 1 0.05 -0.20 -0.36 -0.01 0.05 0.09 0.06 -0.27 -0.47 13 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.15 0.01 14 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.15 -0.01 15 1 0.01 -0.01 -0.03 0.09 -0.11 -0.26 -0.06 0.07 0.17 16 1 0.01 0.01 -0.03 0.09 0.11 -0.26 0.06 0.07 -0.17 40 41 42 A A A Frequencies -- 3245.0499 3247.4998 3263.5114 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9139 6.9222 7.0078 IR Inten -- 8.1512 15.9764 22.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 6 1 -0.04 0.04 0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 8 1 0.02 -0.02 -0.02 0.07 -0.08 -0.11 0.19 -0.22 -0.31 9 1 0.01 0.04 -0.07 0.02 0.09 -0.16 0.06 0.28 -0.48 10 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 11 1 0.02 0.02 -0.02 -0.07 -0.08 0.11 0.19 0.22 -0.31 12 1 0.01 -0.04 -0.07 -0.02 0.09 0.16 0.06 -0.28 -0.48 13 1 0.03 0.42 0.04 0.02 0.38 0.03 0.00 -0.05 0.00 14 1 0.03 -0.42 0.04 -0.02 0.38 -0.03 0.00 0.05 0.00 15 1 -0.17 0.19 0.48 -0.17 0.18 0.47 0.02 -0.02 -0.06 16 1 -0.17 -0.19 0.48 0.17 0.18 -0.47 0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.82725 521.82043 800.06718 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10826 Rotational constants (GHZ): 4.34012 3.45855 2.25574 1 imaginary frequencies ignored. Zero-point vibrational energy 369078.0 (Joules/Mol) 88.21175 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.55 293.10 409.41 542.74 582.45 (Kelvin) 705.80 850.65 897.94 1002.58 1125.89 1172.82 1230.61 1309.69 1369.01 1397.73 1416.51 1427.69 1454.44 1462.88 1597.42 1603.57 1806.33 1813.24 1843.56 1909.03 2093.23 2147.26 2178.68 2255.78 2321.22 2326.76 4536.47 4549.82 4551.36 4561.81 4567.39 4571.99 4660.48 4668.90 4672.42 4695.46 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111008 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396905 Sum of electronic and thermal Enthalpies= -234.395961 Sum of electronic and thermal Free Energies= -234.432888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.803 77.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.936 Vibration 1 0.614 1.917 2.861 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.870454D-51 -51.060254 -117.570580 Total V=0 0.397497D+14 13.599334 31.313623 Vib (Bot) 0.199674D-63 -63.699678 -146.673929 Vib (Bot) 1 0.149767D+01 0.175416 0.403910 Vib (Bot) 2 0.977393D+00 -0.009931 -0.022866 Vib (Bot) 3 0.674033D+00 -0.171319 -0.394477 Vib (Bot) 4 0.480238D+00 -0.318544 -0.733474 Vib (Bot) 5 0.438719D+00 -0.357814 -0.823896 Vib (Bot) 6 0.337833D+00 -0.471298 -1.085204 Vib (Bot) 7 0.254833D+00 -0.593744 -1.367146 Vib (V=0) 0.911821D+01 0.959910 2.210274 Vib (V=0) 1 0.207893D+01 0.317839 0.731852 Vib (V=0) 2 0.159786D+01 0.203539 0.468665 Vib (V=0) 3 0.133924D+01 0.126858 0.292101 Vib (V=0) 4 0.119327D+01 0.076740 0.176700 Vib (V=0) 5 0.116519D+01 0.066396 0.152882 Vib (V=0) 6 0.110343D+01 0.042746 0.098426 Vib (V=0) 7 0.106120D+01 0.025795 0.059396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149151D+06 5.173627 11.912716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021718 0.000026439 0.000017622 2 6 0.000033537 0.000059150 -0.000065545 3 6 0.000033556 -0.000059041 -0.000065415 4 6 -0.000021541 -0.000026704 0.000018075 5 1 -0.000015102 0.000002359 -0.000006833 6 1 -0.000015258 -0.000002187 -0.000007195 7 6 0.000019494 0.000050777 0.000023283 8 1 0.000000271 -0.000013476 -0.000001928 9 1 -0.000016319 -0.000001591 -0.000004741 10 6 0.000019602 -0.000050678 0.000023668 11 1 0.000000327 0.000013466 -0.000001790 12 1 -0.000016480 0.000001526 -0.000004901 13 1 0.000003894 0.000001000 -0.000002982 14 1 0.000003844 -0.000001208 -0.000002960 15 1 -0.000004031 0.000016173 0.000040776 16 1 -0.000004076 -0.000016004 0.000040867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065545 RMS 0.000026328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060332 RMS 0.000013609 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 --- -0.02955 0.00161 0.00565 0.00686 0.01245 Eigenvalues --- 0.01442 0.01595 0.01675 0.01865 0.01888 Eigenvalues --- 0.02062 0.02212 0.02312 0.02591 0.02920 Eigenvalues --- 0.03769 0.04771 0.04857 0.05547 0.06264 Eigenvalues --- 0.06658 0.07541 0.08501 0.09953 0.11204 Eigenvalues --- 0.12432 0.12680 0.15903 0.30513 0.31856 Eigenvalues --- 0.34003 0.35277 0.35426 0.35992 0.36087 Eigenvalues --- 0.36119 0.36509 0.36665 0.36985 0.45380 Eigenvalues --- 0.45555 0.50095 Eigenvectors required to have negative eigenvalues: R8 R4 D23 D3 D24 1 0.56057 0.51399 0.22734 -0.19307 0.19187 A34 D6 D37 D40 R15 1 0.16492 -0.16189 0.15807 -0.15319 0.14899 Angle between quadratic step and forces= 56.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031587 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61359 R2 2.65923 -0.00006 0.00000 -0.00003 -0.00003 2.65920 R3 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R4 4.29362 0.00000 0.00000 0.00044 0.00044 4.29405 R5 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R6 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R7 2.61364 0.00000 0.00000 -0.00006 -0.00006 2.61359 R8 4.29362 -0.00001 0.00000 0.00044 0.00044 4.29405 R9 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R10 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R11 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R12 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R13 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 R14 2.61932 -0.00005 0.00000 -0.00021 -0.00021 2.61911 R15 4.58193 0.00000 0.00000 0.00039 0.00039 4.58232 R16 4.49723 0.00000 0.00000 0.00009 0.00009 4.49732 R17 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R18 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 R19 4.58194 0.00000 0.00000 0.00039 0.00039 4.58232 A1 2.12986 -0.00001 0.00000 0.00001 0.00001 2.12987 A2 2.07109 0.00002 0.00000 0.00006 0.00006 2.07115 A3 2.05802 -0.00001 0.00000 -0.00010 -0.00010 2.05793 A4 1.78452 0.00003 0.00000 0.00049 0.00049 1.78500 A5 2.09496 -0.00001 0.00000 -0.00011 -0.00011 2.09485 A6 2.10578 0.00002 0.00000 0.00014 0.00014 2.10592 A7 1.82363 -0.00001 0.00000 -0.00019 -0.00019 1.82344 A8 1.99832 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A9 1.78452 0.00004 0.00000 0.00049 0.00049 1.78500 A10 2.09496 -0.00001 0.00000 -0.00011 -0.00011 2.09485 A11 2.10578 0.00002 0.00000 0.00014 0.00014 2.10592 A12 1.82363 -0.00001 0.00000 -0.00019 -0.00019 1.82344 A13 1.99832 -0.00001 0.00000 -0.00015 -0.00015 1.99816 A14 2.12986 -0.00001 0.00000 0.00001 0.00001 2.12987 A15 2.05803 -0.00001 0.00000 -0.00010 -0.00010 2.05793 A16 2.07109 0.00002 0.00000 0.00006 0.00006 2.07115 A17 1.58452 0.00000 0.00000 -0.00008 -0.00008 1.58444 A18 1.59404 0.00000 0.00000 -0.00050 -0.00050 1.59354 A19 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A20 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A21 2.09387 0.00001 0.00000 0.00029 0.00029 2.09416 A22 2.09536 0.00000 0.00000 -0.00005 -0.00005 2.09531 A23 2.04186 0.00000 0.00000 -0.00054 -0.00054 2.04133 A24 1.72610 0.00000 0.00000 0.00018 0.00018 1.72628 A25 1.90446 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A26 1.58452 0.00001 0.00000 -0.00008 -0.00008 1.58444 A27 1.59404 -0.00001 0.00000 -0.00050 -0.00050 1.59354 A28 2.09387 0.00001 0.00000 0.00029 0.00029 2.09416 A29 2.09536 0.00000 0.00000 -0.00005 -0.00005 2.09531 A30 1.72610 0.00000 0.00000 0.00018 0.00018 1.72628 A31 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A32 1.30271 0.00000 0.00000 -0.00013 -0.00013 1.30258 A33 2.04187 0.00000 0.00000 -0.00054 -0.00054 2.04133 A34 1.48764 0.00000 0.00000 0.00007 0.00007 1.48771 D1 -1.01089 0.00001 0.00000 0.00041 0.00041 -1.01048 D2 -3.01638 0.00000 0.00000 0.00034 0.00034 -3.01604 D3 0.57783 0.00003 0.00000 0.00071 0.00071 0.57854 D4 1.89108 0.00000 0.00000 0.00024 0.00024 1.89132 D5 -0.11442 0.00000 0.00000 0.00018 0.00018 -0.11424 D6 -2.80339 0.00002 0.00000 0.00054 0.00054 -2.80285 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90368 -0.00001 0.00000 -0.00015 -0.00015 2.90353 D9 -2.90367 0.00001 0.00000 0.00014 0.00014 -2.90353 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99721 0.00001 0.00000 -0.00003 -0.00003 2.99717 D12 -1.27552 0.00000 0.00000 -0.00003 -0.00003 -1.27555 D13 0.86367 -0.00001 0.00000 -0.00031 -0.00031 0.86336 D14 -1.09026 0.00000 0.00000 -0.00002 -0.00002 -1.09027 D15 0.92020 0.00000 0.00000 -0.00001 -0.00001 0.92019 D16 3.05938 -0.00001 0.00000 -0.00029 -0.00029 3.05910 D17 -2.13072 -0.00003 0.00000 -0.00050 -0.00049 -2.13121 D18 1.43998 -0.00001 0.00000 -0.00015 -0.00015 1.43982 D19 1.01089 -0.00001 0.00000 -0.00041 -0.00041 1.01048 D20 -1.89108 0.00000 0.00000 -0.00024 -0.00024 -1.89132 D21 3.01638 -0.00001 0.00000 -0.00034 -0.00034 3.01604 D22 0.11442 0.00000 0.00000 -0.00018 -0.00018 0.11424 D23 -0.57783 -0.00003 0.00000 -0.00071 -0.00071 -0.57854 D24 2.80339 -0.00002 0.00000 -0.00054 -0.00054 2.80285 D25 -0.86368 0.00000 0.00000 0.00032 0.00032 -0.86336 D26 -2.99722 -0.00001 0.00000 0.00004 0.00004 -2.99717 D27 1.27551 0.00000 0.00000 0.00004 0.00004 1.27555 D28 -3.05940 0.00001 0.00000 0.00030 0.00030 -3.05910 D29 1.09025 0.00000 0.00000 0.00003 0.00003 1.09027 D30 -0.92021 0.00000 0.00000 0.00002 0.00002 -0.92019 D31 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D32 1.78918 0.00001 0.00000 0.00002 0.00002 1.78920 D33 -1.80184 0.00001 0.00000 0.00066 0.00066 -1.80118 D34 0.43939 0.00001 0.00000 0.00006 0.00006 0.43945 D35 -1.78917 -0.00001 0.00000 -0.00003 -0.00003 -1.78920 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.69217 0.00001 0.00000 0.00064 0.00064 2.69281 D38 -1.34979 0.00000 0.00000 0.00004 0.00004 -1.34975 D39 1.80185 -0.00001 0.00000 -0.00067 -0.00067 1.80118 D40 -2.69217 -0.00001 0.00000 -0.00064 -0.00064 -2.69281 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.24123 0.00000 0.00000 -0.00060 -0.00060 2.24063 D43 -0.43938 -0.00001 0.00000 -0.00007 -0.00007 -0.43945 D44 1.34979 0.00000 0.00000 -0.00004 -0.00004 1.34975 D45 -2.24123 0.00000 0.00000 0.00059 0.00059 -2.24063 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.19516 -0.00001 0.00000 -0.00015 -0.00015 -2.19531 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.074324D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4072 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2721 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 2.2721 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0863 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3861 -DE/DX = 0.0 ! ! R15 R(7,16) 2.4247 -DE/DX = 0.0 ! ! R16 R(8,16) 2.3798 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0842 -DE/DX = 0.0 ! ! R19 R(10,15) 2.4247 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0319 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6647 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9161 -DE/DX = 0.0 ! ! A4 A(1,2,7) 102.2453 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0326 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6525 -DE/DX = 0.0 ! ! A7 A(7,2,14) 104.4862 -DE/DX = 0.0 ! ! A8 A(14,2,16) 114.495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 102.2453 -DE/DX = 0.0 ! ! A10 A(4,3,13) 120.0326 -DE/DX = 0.0 ! ! A11 A(4,3,15) 120.6524 -DE/DX = 0.0 ! ! A12 A(10,3,13) 104.4863 -DE/DX = 0.0 ! ! A13 A(13,3,15) 114.4951 -DE/DX = 0.0 ! ! A14 A(1,4,3) 122.0319 -DE/DX = 0.0 ! ! A15 A(1,4,6) 117.9162 -DE/DX = 0.0 ! ! A16 A(3,4,6) 118.6647 -DE/DX = 0.0 ! ! A17 A(2,7,8) 90.7862 -DE/DX = 0.0 ! ! A18 A(2,7,9) 91.3317 -DE/DX = 0.0 ! ! A19 A(2,7,10) 109.1178 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.1608 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.9699 -DE/DX = 0.0 ! ! A22 A(9,7,10) 120.0554 -DE/DX = 0.0 ! ! A23 A(9,7,16) 116.9901 -DE/DX = 0.0 ! ! A24 A(10,7,16) 98.8985 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.1178 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.7861 -DE/DX = 0.0 ! ! A27 A(3,10,12) 91.332 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9699 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0555 -DE/DX = 0.0 ! ! A30 A(7,10,15) 98.8981 -DE/DX = 0.0 ! ! A31 A(11,10,12) 115.1607 -DE/DX = 0.0 ! ! A32 A(11,10,15) 74.6399 -DE/DX = 0.0 ! ! A33 A(12,10,15) 116.9904 -DE/DX = 0.0 ! ! A34 A(2,16,8) 85.2357 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.9195 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.8259 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.1073 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 108.3508 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -6.5557 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.6224 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3685 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3683 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.7274 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -73.0818 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 49.4844 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4671 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7236 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2898 -DE/DX = 0.0 ! ! D17 D(1,2,16,8) -122.0812 -DE/DX = 0.0 ! ! D18 D(14,2,16,8) 82.5045 -DE/DX = 0.0 ! ! D19 D(10,3,4,1) 57.9195 -DE/DX = 0.0 ! ! D20 D(10,3,4,6) -108.3508 -DE/DX = 0.0 ! ! D21 D(13,3,4,1) 172.8261 -DE/DX = 0.0 ! ! D22 D(13,3,4,6) 6.5557 -DE/DX = 0.0 ! ! D23 D(15,3,4,1) -33.1072 -DE/DX = 0.0 ! ! D24 D(15,3,4,6) 160.6224 -DE/DX = 0.0 ! ! D25 D(4,3,10,7) -49.485 -DE/DX = 0.0 ! ! D26 D(4,3,10,11) -171.728 -DE/DX = 0.0 ! ! D27 D(4,3,10,12) 73.0814 -DE/DX = 0.0 ! ! D28 D(13,3,10,7) -175.2905 -DE/DX = 0.0 ! ! D29 D(13,3,10,11) 62.4665 -DE/DX = 0.0 ! ! D30 D(13,3,10,12) -52.7242 -DE/DX = 0.0 ! ! D31 D(2,7,10,3) 0.0003 -DE/DX = 0.0 ! ! D32 D(2,7,10,11) 102.5124 -DE/DX = 0.0 ! ! D33 D(2,7,10,12) -103.2378 -DE/DX = 0.0 ! ! D34 D(2,7,10,15) 25.1752 -DE/DX = 0.0 ! ! D35 D(8,7,10,3) -102.5119 -DE/DX = 0.0 ! ! D36 D(8,7,10,11) 0.0001 -DE/DX = 0.0 ! ! D37 D(8,7,10,12) 154.25 -DE/DX = 0.0 ! ! D38 D(8,7,10,15) -77.3371 -DE/DX = 0.0 ! ! D39 D(9,7,10,3) 103.2381 -DE/DX = 0.0 ! ! D40 D(9,7,10,11) -154.2498 -DE/DX = 0.0 ! ! D41 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,7,10,15) 128.413 -DE/DX = 0.0 ! ! D43 D(16,7,10,3) -25.1747 -DE/DX = 0.0 ! ! D44 D(16,7,10,11) 77.3374 -DE/DX = 0.0 ! ! D45 D(16,7,10,12) -128.4128 -DE/DX = 0.0 ! ! D46 D(16,7,10,15) 0.0002 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 14:30:08 2015.