Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_BOAT_2_2.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Boat TS optimization 2 (using B3LYP) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0701 1.20634 -0.1783 C 1.38977 -0.0001 0.4139 C 1.06992 -1.20645 -0.1784 C -1.07007 -1.20633 -0.17831 C -1.3898 0.00011 0.4139 C -1.06992 1.20644 -0.17841 H 1.27636 2.12378 0.34044 H 1.56705 -0.00014 1.47558 H -1.5671 0.00018 1.47557 H -1.09599 1.28094 -1.24975 H -1.27614 2.12399 0.34016 H 1.09631 1.281 -1.24962 H 1.27605 -2.12395 0.34028 H 1.09603 -1.28106 -1.24974 H -1.09621 -1.28103 -1.24964 H -1.27631 -2.12377 0.34045 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1923 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1922 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3837 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.64 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8532 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0723 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3949 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6867 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6847 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4514 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3836 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6387 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8561 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0676 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3954 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6874 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3911 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.07 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8561 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6388 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.687 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4508 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3849 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3936 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0716 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8515 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6421 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6865 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6063 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6052 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6046 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6089 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8552 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0072 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3994 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4346 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9576 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0069 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1222 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.381 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3647 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5061 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0094 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.138 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0088 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.488 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.123 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.0043 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.8673 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7589 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.007 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4299 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8486 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.3996 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9627 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0058 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1392 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3643 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.374 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4926 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0038 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1283 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.005 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.5015 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1306 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.0025 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8557 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7513 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8547 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4337 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.9603 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.004 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.398 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.0025 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1258 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8611 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7572 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4288 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.0128 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8491 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.965 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.4065 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.0043 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1321 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.8573 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0086 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0049 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 1.070098 1.206338 -0.178298 2 6 0 1.389773 -0.000098 0.413900 3 6 0 1.069916 -1.206448 -0.178401 4 6 0 -1.070074 -1.206330 -0.178307 5 6 0 -1.389801 0.000109 0.413896 6 6 0 -1.069921 1.206438 -0.178411 7 1 0 1.276360 2.123781 0.340442 8 1 0 1.567046 -0.000140 1.475576 9 1 0 -1.567100 0.000180 1.475567 10 1 0 -1.095988 1.280937 -1.249753 11 1 0 -1.276139 2.123986 0.340158 12 1 0 1.096308 1.280999 -1.249623 13 1 0 1.276048 -2.123948 0.340283 14 1 0 1.096025 -1.281056 -1.249740 15 1 0 -1.096205 -1.281029 -1.249638 16 1 0 -1.276305 -2.123766 0.340453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412786 1.381452 0.000000 4 C 3.225105 2.802954 2.139990 0.000000 5 C 2.802996 2.779574 2.802999 1.381457 0.000000 6 C 2.140019 2.802973 3.225046 2.412768 1.381441 7 H 1.073935 2.128173 3.376721 4.106640 3.409368 8 H 2.106619 1.076374 2.106646 3.338357 3.141673 9 H 3.338398 3.141693 3.338475 2.106656 1.076374 10 H 2.417749 3.253890 3.467855 2.708351 2.120041 11 H 2.572101 3.409437 4.106661 3.376725 2.128194 12 H 1.074243 2.120057 2.708432 3.468102 3.254030 13 H 3.376706 2.128166 1.073932 2.572012 3.409368 14 H 2.708466 2.120104 1.074251 2.417755 3.253982 15 H 3.468088 3.253956 2.417683 1.074250 2.120108 16 H 4.106617 3.409301 2.572049 1.073933 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572112 0.000000 8 H 3.338428 2.425710 0.000000 9 H 2.106630 3.726051 3.134146 0.000000 10 H 1.074245 2.977775 4.019991 3.047893 0.000000 11 H 1.073934 2.552499 3.726229 2.425771 1.808591 12 H 2.417768 1.808593 3.047888 4.020062 2.192296 13 H 4.106590 4.247729 2.425723 3.726162 4.443873 14 H 3.467952 3.762195 3.047943 4.020087 3.371755 15 H 2.708452 4.444114 4.019997 3.047947 2.561966 16 H 3.376696 4.955578 3.725981 2.425735 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977673 0.000000 13 H 4.955664 3.762150 0.000000 14 H 4.444013 2.562055 1.808604 0.000000 15 H 3.762174 3.372106 2.977574 2.192230 0.000000 16 H 4.247752 4.444104 2.552353 2.977721 1.808599 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 1.070098 -1.206338 0.178298 2 6 0 1.389773 0.000098 -0.413900 3 6 0 1.069916 1.206448 0.178401 4 6 0 -1.070074 1.206330 0.178307 5 6 0 -1.389801 -0.000109 -0.413896 6 6 0 -1.069921 -1.206438 0.178411 7 1 0 1.276359 -2.123781 -0.340442 8 1 0 1.567046 0.000140 -1.475576 9 1 0 -1.567100 -0.000180 -1.475567 10 1 0 -1.095988 -1.280937 1.249753 11 1 0 -1.276140 -2.123986 -0.340158 12 1 0 1.096308 -1.280999 1.249623 13 1 0 1.276049 2.123948 -0.340283 14 1 0 1.096025 1.281056 1.249740 15 1 0 -1.096205 1.281029 1.249638 16 1 0 -1.276304 2.123766 -0.340453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349149 3.7587197 2.3801736 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8313787685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472102 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69098 -0.63895 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38162 -0.37376 -0.35303 -0.34428 Alpha occ. eigenvalues -- -0.33461 -0.23463 -0.20693 Alpha virt. eigenvalues -- 0.00096 0.02220 0.09751 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17899 0.18952 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23939 0.24200 0.26938 0.33064 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48178 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55707 0.55980 0.57932 0.61235 0.62067 Alpha virt. eigenvalues -- 0.64045 0.64995 0.67849 0.72206 0.74156 Alpha virt. eigenvalues -- 0.78733 0.80566 0.84659 0.86291 0.88311 Alpha virt. eigenvalues -- 0.88544 0.89227 0.90477 0.91757 0.93642 Alpha virt. eigenvalues -- 0.95242 0.96984 0.99362 1.02547 1.13154 Alpha virt. eigenvalues -- 1.15348 1.22145 1.24556 1.29278 1.42461 Alpha virt. eigenvalues -- 1.52180 1.55520 1.56346 1.63376 1.66396 Alpha virt. eigenvalues -- 1.73484 1.77616 1.82354 1.86828 1.91869 Alpha virt. eigenvalues -- 1.97183 2.03276 2.05895 2.07541 2.10063 Alpha virt. eigenvalues -- 2.10202 2.17881 2.19779 2.27052 2.27205 Alpha virt. eigenvalues -- 2.32440 2.33688 2.38862 2.52124 2.53126 Alpha virt. eigenvalues -- 2.59516 2.61008 2.77418 2.82975 2.87288 Alpha virt. eigenvalues -- 2.92561 4.14228 4.27744 4.31844 4.40358 Alpha virt. eigenvalues -- 4.43180 4.54727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096511 0.575906 -0.041929 -0.025130 -0.029068 0.108832 2 C 0.575906 4.717978 0.575895 -0.029070 -0.050075 -0.029071 3 C -0.041929 0.575895 5.096517 0.108840 -0.029073 -0.025129 4 C -0.025130 -0.029070 0.108840 5.096525 0.575889 -0.041927 5 C -0.029068 -0.050075 -0.029073 0.575889 4.717982 0.575909 6 C 0.108832 -0.029071 -0.025129 -0.041927 0.575909 5.096500 7 H 0.366580 -0.025943 0.005721 0.000257 0.000407 -0.008859 8 H -0.056220 0.380612 -0.056217 0.000435 -0.001401 0.000435 9 H 0.000435 -0.001402 0.000436 -0.056217 0.380612 -0.056220 10 H -0.014689 -0.001679 0.001410 -0.009741 -0.035284 0.372690 11 H -0.008860 0.000407 0.000257 0.005721 -0.025943 0.366581 12 H 0.372691 -0.035282 -0.009740 0.001409 -0.001677 -0.014689 13 H 0.005721 -0.025943 0.366580 -0.008862 0.000407 0.000257 14 H -0.009739 -0.035279 0.372690 -0.014691 -0.001677 0.001409 15 H 0.001409 -0.001678 -0.014692 0.372690 -0.035277 -0.009740 16 H 0.000257 0.000407 -0.008860 0.366580 -0.025944 0.005721 7 8 9 10 11 12 1 C 0.366580 -0.056220 0.000435 -0.014689 -0.008860 0.372691 2 C -0.025943 0.380612 -0.001402 -0.001679 0.000407 -0.035282 3 C 0.005721 -0.056217 0.000436 0.001410 0.000257 -0.009740 4 C 0.000257 0.000435 -0.056217 -0.009741 0.005721 0.001409 5 C 0.000407 -0.001401 0.380612 -0.035284 -0.025943 -0.001677 6 C -0.008859 0.000435 -0.056220 0.372690 0.366581 -0.014689 7 H 0.567304 -0.007527 0.000077 0.001114 -0.002165 -0.042044 8 H -0.007527 0.619689 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619688 0.006187 -0.007525 -0.000072 10 H 0.001114 -0.000072 0.006187 0.574896 -0.042044 -0.005136 11 H -0.002165 0.000077 -0.007525 -0.042044 0.567302 0.001114 12 H -0.042044 0.006187 -0.000072 -0.005136 0.001114 0.574889 13 H -0.000240 -0.007526 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000226 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006186 0.005327 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007526 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009739 0.001409 0.000257 2 C -0.025943 -0.035279 -0.001678 0.000407 3 C 0.366580 0.372690 -0.014692 -0.008860 4 C -0.008862 -0.014691 0.372690 0.366580 5 C 0.000407 -0.001677 -0.035277 -0.025944 6 C 0.000257 0.001409 -0.009740 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007526 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007526 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005326 -0.000226 -0.000011 13 H 0.567302 -0.042043 0.001114 -0.002166 14 H -0.042043 0.574888 -0.005137 0.001114 15 H 0.001114 -0.005137 0.574884 -0.042043 16 H -0.002166 0.001114 -0.042043 0.567305 Mulliken charges: 1 1 C -0.342707 2 C -0.015782 3 C -0.342706 4 C -0.342707 5 C -0.015787 6 C -0.342698 7 H 0.145384 8 H 0.115794 9 H 0.115793 10 H 0.147311 11 H 0.145385 12 H 0.147314 13 H 0.145388 14 H 0.147314 15 H 0.147318 16 H 0.145385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050008 2 C 0.100012 3 C -0.050003 4 C -0.050004 5 C 0.100006 6 C -0.050002 APT charges: 1 1 C -0.861369 2 C -0.425278 3 C -0.861345 4 C -0.861355 5 C -0.425267 6 C -0.861361 7 H 0.496189 8 H 0.400049 9 H 0.400049 10 H 0.377757 11 H 0.496209 12 H 0.377794 13 H 0.496176 14 H 0.377787 15 H 0.377793 16 H 0.496173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012614 2 C -0.025229 3 C 0.012618 4 C 0.012610 5 C -0.025218 6 C 0.012604 Electronic spatial extent (au): = 585.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6468 YY= -35.5365 ZZ= -35.4735 XY= -0.0004 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7612 YY= 2.3491 ZZ= 2.4121 XY= -0.0004 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0002 ZZZ= 1.1657 XYY= -0.0001 XXY= -0.0007 XXZ= -2.1649 XZZ= 0.0002 YZZ= 0.0004 YYZ= -1.5953 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3612 YYYY= -311.9829 ZZZZ= -93.7862 XXXY= -0.0022 XXXZ= 0.0008 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 0.0003 ZZZY= 0.0005 XXYY= -115.8636 XXZZ= -75.5325 YYZZ= -68.7229 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.0007 N-N= 2.288313787685D+02 E-N=-1.000082514975D+03 KE= 2.325252984360D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.746 -0.002 133.399 0.001 0.000 79.729 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 -0.002435409 0.002096206 0.001153035 2 6 0.009521191 -0.000003740 -0.002245786 3 6 -0.002440406 -0.002090907 0.001160358 4 6 0.002439918 -0.002090347 0.001158826 5 6 -0.009515588 -0.000004055 -0.002248681 6 6 0.002434391 0.002095191 0.001149903 7 1 0.002866471 0.008254029 0.003797432 8 1 0.001037556 -0.000003287 0.010225199 9 1 -0.001039756 -0.000001710 0.010224977 10 1 -0.000743725 0.001042388 -0.008943643 11 1 -0.002864830 0.008254770 0.003798102 12 1 0.000742682 0.001042852 -0.008944900 13 1 0.002868535 -0.008257568 0.003795300 14 1 0.000746377 -0.001038581 -0.008938156 15 1 -0.000748574 -0.001038936 -0.008938308 16 1 -0.002868832 -0.008256306 0.003796342 ------------------------------------------------------------------- Cartesian Forces: Max 0.010225199 RMS 0.004870623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012884555 RMS 0.003908152 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 --- -0.03079 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02676 0.02730 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04584 0.05258 0.05327 0.05429 Eigenvalues --- 0.05974 0.06114 0.06819 0.07174 0.09799 Eigenvalues --- 0.12171 0.12377 0.17198 0.32736 0.33745 Eigenvalues --- 0.37599 0.37981 0.38528 0.38734 0.38798 Eigenvalues --- 0.38819 0.38839 0.39088 0.40206 0.42248 Eigenvalues --- 0.46035 0.54885 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D44 D53 1 -0.50983 0.50983 0.15705 -0.15705 -0.15704 D16 D40 D6 D24 D50 1 0.15704 0.11660 -0.11658 -0.11658 0.11657 RFO step: Lambda0=6.263508809D-12 Lambda=-4.85641388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02563557 RMS(Int)= 0.00011409 Iteration 2 RMS(Cart)= 0.00009411 RMS(Int)= 0.00004855 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.01288 0.00000 0.02239 0.02239 2.63293 R2 4.04405 0.00529 0.00000 0.08704 0.08714 4.13119 R3 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R4 2.03003 0.00898 0.00000 0.02279 0.02279 2.05281 R5 2.61057 0.01287 0.00000 0.02236 0.02236 2.63293 R6 2.03405 0.01026 0.00000 0.02640 0.02640 2.06045 R7 4.04400 0.00529 0.00000 0.08709 0.08719 4.13118 R8 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R9 2.03004 0.00898 0.00000 0.02277 0.02277 2.05281 R10 2.61058 0.01287 0.00000 0.02236 0.02236 2.63293 R11 2.03004 0.00898 0.00000 0.02277 0.02277 2.05281 R12 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R13 2.61055 0.01288 0.00000 0.02238 0.02238 2.63293 R14 2.03405 0.01026 0.00000 0.02640 0.02640 2.06045 R15 2.03003 0.00898 0.00000 0.02278 0.02278 2.05281 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R17 4.14284 0.00116 0.00000 0.04006 0.03996 4.18280 R18 4.14271 0.00117 0.00000 0.04015 0.04005 4.18277 A1 1.80439 0.00074 0.00000 0.00563 0.00554 1.80993 A2 2.08811 -0.00008 0.00000 0.00017 0.00007 2.08818 A3 2.07438 0.00008 0.00000 0.00025 0.00025 2.07463 A4 1.76404 0.00086 0.00000 0.01490 0.01486 1.77891 A5 1.59514 -0.00112 0.00000 -0.01186 -0.01178 1.58336 A6 2.00166 -0.00029 0.00000 -0.00543 -0.00539 1.99627 A7 2.12380 0.00026 0.00000 0.00692 0.00688 2.13068 A8 2.04989 -0.00029 0.00000 -0.00484 -0.00483 2.04505 A9 2.04991 -0.00030 0.00000 -0.00487 -0.00486 2.04505 A10 1.80438 0.00074 0.00000 0.00562 0.00554 1.80992 A11 2.08809 -0.00008 0.00000 0.00020 0.00011 2.08820 A12 2.07443 0.00008 0.00000 0.00020 0.00020 2.07463 A13 1.76396 0.00086 0.00000 0.01494 0.01491 1.77887 A14 1.59515 -0.00112 0.00000 -0.01186 -0.01178 1.58337 A15 2.00167 -0.00028 0.00000 -0.00544 -0.00539 1.99628 A16 1.80442 0.00074 0.00000 0.00559 0.00551 1.80993 A17 1.59508 -0.00112 0.00000 -0.01181 -0.01173 1.58335 A18 1.76400 0.00086 0.00000 0.01493 0.01489 1.77889 A19 2.07443 0.00008 0.00000 0.00020 0.00020 2.07463 A20 2.08809 -0.00008 0.00000 0.00020 0.00010 2.08819 A21 2.00167 -0.00028 0.00000 -0.00543 -0.00539 1.99628 A22 2.12376 0.00027 0.00000 0.00695 0.00690 2.13067 A23 2.04992 -0.00030 0.00000 -0.00487 -0.00486 2.04506 A24 2.04990 -0.00030 0.00000 -0.00485 -0.00484 2.04506 A25 1.80441 0.00074 0.00000 0.00561 0.00552 1.80993 A26 1.59512 -0.00112 0.00000 -0.01183 -0.01175 1.58337 A27 1.76403 0.00086 0.00000 0.01489 0.01485 1.77888 A28 2.07435 0.00008 0.00000 0.00026 0.00026 2.07461 A29 2.08815 -0.00008 0.00000 0.00015 0.00006 2.08821 A30 2.00166 -0.00028 0.00000 -0.00542 -0.00538 1.99628 A31 1.54647 0.00112 0.00000 0.01183 0.01175 1.55822 A32 1.54645 0.00112 0.00000 0.01186 0.01178 1.55823 A33 1.54644 0.00112 0.00000 0.01186 0.01178 1.55822 A34 1.54652 0.00112 0.00000 0.01181 0.01173 1.55825 D1 1.13015 -0.00169 0.00000 -0.01559 -0.01558 1.11457 D2 -1.63808 -0.00062 0.00000 -0.00607 -0.00604 -1.64412 D3 3.07190 -0.00014 0.00000 0.00700 0.00697 3.07887 D4 0.30368 0.00093 0.00000 0.01652 0.01651 0.32019 D5 -0.60100 -0.00082 0.00000 -0.00493 -0.00496 -0.60596 D6 2.91396 0.00025 0.00000 0.00459 0.00458 2.91854 D7 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D8 -2.09653 0.00012 0.00000 0.00219 0.00221 -2.09432 D9 2.17086 0.00056 0.00000 0.00866 0.00875 2.17961 D10 -2.17057 -0.00057 0.00000 -0.00876 -0.00884 -2.17942 D11 2.01596 -0.00045 0.00000 -0.00654 -0.00660 2.00936 D12 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D13 2.09680 -0.00012 0.00000 -0.00227 -0.00229 2.09452 D14 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00011 D15 -2.01565 0.00045 0.00000 0.00643 0.00650 -2.00915 D16 1.85220 0.00021 0.00000 -0.00031 -0.00035 1.85185 D17 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00005 D18 -1.79537 -0.00038 0.00000 -0.01012 -0.01017 -1.80555 D19 -1.13026 0.00169 0.00000 0.01562 0.01561 -1.11465 D20 -3.07190 0.00014 0.00000 -0.00704 -0.00701 -3.07891 D21 0.60091 0.00082 0.00000 0.00495 0.00498 0.60589 D22 1.63797 0.00062 0.00000 0.00610 0.00607 1.64404 D23 -0.30368 -0.00093 0.00000 -0.01656 -0.01654 -0.32022 D24 -2.91405 -0.00025 0.00000 -0.00457 -0.00456 -2.91861 D25 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00008 D26 2.09682 -0.00012 0.00000 -0.00230 -0.00232 2.09450 D27 -2.17057 -0.00057 0.00000 -0.00878 -0.00886 -2.17943 D28 2.17074 0.00057 0.00000 0.00875 0.00884 2.17957 D29 -2.01573 0.00045 0.00000 0.00647 0.00654 -2.00919 D30 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D31 -2.09663 0.00012 0.00000 0.00226 0.00228 -2.09435 D32 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 D33 2.01588 -0.00045 0.00000 -0.00649 -0.00656 2.00933 D34 -1.85233 -0.00021 0.00000 0.00035 0.00039 -1.85194 D35 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D36 1.79517 0.00038 0.00000 0.01020 0.01025 1.80542 D37 1.13012 -0.00169 0.00000 -0.01557 -0.01555 1.11457 D38 -1.63807 -0.00062 0.00000 -0.00607 -0.00604 -1.64412 D39 -0.60098 -0.00082 0.00000 -0.00493 -0.00496 -0.60594 D40 2.91401 0.00025 0.00000 0.00456 0.00455 2.91856 D41 3.07185 -0.00014 0.00000 0.00705 0.00702 3.07887 D42 0.30365 0.00093 0.00000 0.01654 0.01653 0.32018 D43 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D44 1.85224 0.00021 0.00000 -0.00035 -0.00038 1.85186 D45 -1.79527 -0.00038 0.00000 -0.01020 -0.01024 -1.80551 D46 -1.13023 0.00169 0.00000 0.01559 0.01558 -1.11465 D47 0.60090 0.00082 0.00000 0.00496 0.00499 0.60588 D48 -3.07200 0.00014 0.00000 -0.00697 -0.00694 -3.07894 D49 1.63798 0.00062 0.00000 0.00609 0.00606 1.64404 D50 -2.91409 -0.00025 0.00000 -0.00454 -0.00453 -2.91861 D51 -0.30380 -0.00093 0.00000 -0.01647 -0.01645 -0.32025 D52 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00005 D53 -1.85235 -0.00021 0.00000 0.00036 0.00040 -1.85196 D54 1.79520 0.00038 0.00000 0.01017 0.01022 1.80542 D55 0.00015 0.00000 0.00000 -0.00004 -0.00004 0.00011 D56 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.012885 0.000450 NO RMS Force 0.003908 0.000300 NO Maximum Displacement 0.081167 0.001800 NO RMS Displacement 0.025646 0.001200 NO Predicted change in Energy=-2.505999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093153 1.218998 -0.176563 2 6 0 1.423071 -0.000098 0.411833 3 6 0 1.092986 -1.219124 -0.176611 4 6 0 -1.093143 -1.219002 -0.176560 5 6 0 -1.423081 0.000104 0.411806 6 6 0 -1.092978 1.219112 -0.176666 7 1 0 1.317652 2.145472 0.344636 8 1 0 1.609998 -0.000132 1.486034 9 1 0 -1.610035 0.000163 1.486001 10 1 0 -1.106585 1.299266 -1.259921 11 1 0 -1.317405 2.145668 0.344419 12 1 0 1.106858 1.299267 -1.259809 13 1 0 1.317382 -2.145656 0.344527 14 1 0 1.106620 -1.299330 -1.259863 15 1 0 -1.106806 -1.299286 -1.259805 16 1 0 -1.317645 -2.145470 0.344647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.438122 1.393287 0.000000 4 C 3.274711 2.857143 2.186129 0.000000 5 C 2.857151 2.846152 2.857157 1.393289 0.000000 6 C 2.186130 2.857150 3.274665 2.438114 1.393287 7 H 1.086463 2.149209 3.412137 4.171722 3.481197 8 H 2.125474 1.090343 2.125472 3.399535 3.217691 9 H 3.399545 3.217696 3.399597 2.125477 1.090343 10 H 2.453355 3.298828 3.514820 2.741446 2.140715 11 H 2.634564 3.481244 4.171724 3.412142 2.149221 12 H 1.086302 2.140731 2.741497 3.514984 3.298895 13 H 3.412142 2.149214 1.086462 2.634549 3.481228 14 H 2.741477 2.140727 1.086302 2.453356 3.298847 15 H 3.514966 3.298870 2.453328 1.086302 2.140731 16 H 4.171721 3.481187 2.634572 1.086463 2.149213 6 7 8 9 10 6 C 0.000000 7 H 2.634584 0.000000 8 H 3.399589 2.447830 0.000000 9 H 2.125476 3.804789 3.220033 0.000000 10 H 1.086302 3.027803 4.075356 3.079159 0.000000 11 H 1.086463 2.635057 3.804922 2.447863 1.826129 12 H 2.453344 1.826127 3.079162 4.075371 2.213443 13 H 4.171707 4.291128 2.447843 3.804901 4.507478 14 H 3.514839 3.805996 3.079164 4.075373 3.413352 15 H 2.741480 4.507614 4.075348 3.079166 2.598552 16 H 3.412134 5.035571 3.804778 2.447841 3.805968 11 12 13 14 15 11 H 0.000000 12 H 3.027703 0.000000 13 H 5.035629 3.806010 0.000000 14 H 4.507507 2.598597 1.826131 0.000000 15 H 3.805994 3.413618 3.027691 2.213426 0.000000 16 H 4.291138 4.507628 2.635027 3.027782 1.826129 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 1.093127 -1.219021 0.176874 2 6 0 1.423069 0.000069 -0.411523 3 6 0 1.093007 1.219101 0.176922 4 6 0 -1.093122 1.219021 0.176871 5 6 0 -1.423083 -0.000079 -0.411495 6 6 0 -1.093003 -1.219094 0.176977 7 1 0 1.317609 -2.145499 -0.344325 8 1 0 1.609996 0.000099 -1.485723 9 1 0 -1.610037 -0.000134 -1.485691 10 1 0 -1.106611 -1.299247 1.260232 11 1 0 -1.317448 -2.145644 -0.344108 12 1 0 1.106831 -1.299291 1.260119 13 1 0 1.317421 2.145629 -0.344216 14 1 0 1.106643 1.299306 1.260173 15 1 0 -1.106783 1.299305 1.260116 16 1 0 -1.317606 2.145494 -0.344336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493180 3.6097716 2.2991618 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7154047875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_BOAT_2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543054032 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289160 0.000036144 0.000236021 2 6 0.000818070 -0.000000304 -0.000434859 3 6 0.000288832 -0.000035744 0.000237003 4 6 -0.000288743 -0.000035571 0.000236442 5 6 -0.000817215 -0.000000765 -0.000434945 6 6 -0.000289306 0.000036004 0.000235206 7 1 0.000272888 0.000374842 0.000108172 8 1 -0.000024289 -0.000000102 0.000522945 9 1 0.000023892 0.000000035 0.000522915 10 1 -0.000183144 0.000055146 -0.000388713 11 1 -0.000272687 0.000374477 0.000108996 12 1 0.000182723 0.000053953 -0.000388728 13 1 0.000273549 -0.000374859 0.000108143 14 1 0.000183499 -0.000054372 -0.000388275 15 1 -0.000183756 -0.000054064 -0.000388477 16 1 -0.000273474 -0.000374819 0.000108157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818070 RMS 0.000305608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870096 RMS 0.000220714 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03079 0.00197 0.00563 0.00816 0.01046 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02675 0.02735 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05414 Eigenvalues --- 0.05974 0.06090 0.06819 0.06964 0.09799 Eigenvalues --- 0.12171 0.12376 0.17161 0.32736 0.33744 Eigenvalues --- 0.37599 0.37850 0.38526 0.38734 0.38798 Eigenvalues --- 0.38805 0.38819 0.38879 0.40205 0.42243 Eigenvalues --- 0.46032 0.54604 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D53 1 0.51167 -0.51166 0.15635 -0.15635 -0.15635 D16 D40 D6 D24 D50 1 0.15635 0.11654 -0.11652 -0.11652 0.11651 RFO step: Lambda0=2.268402480D-12 Lambda=-6.52363831D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506781 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00052 0.00000 0.00014 0.00014 2.63308 R2 4.13119 0.00087 0.00000 0.03098 0.03098 4.16217 R3 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R4 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R5 2.63293 0.00052 0.00000 0.00015 0.00015 2.63308 R6 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R7 4.13118 0.00087 0.00000 0.03098 0.03098 4.16217 R8 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R10 2.63293 0.00052 0.00000 0.00014 0.00014 2.63308 R11 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R12 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63293 0.00052 0.00000 0.00015 0.00015 2.63308 R14 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R16 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R17 4.18280 0.00027 0.00000 0.01948 0.01948 4.20228 R18 4.18277 0.00027 0.00000 0.01951 0.01950 4.20227 A1 1.80993 0.00010 0.00000 -0.00286 -0.00285 1.80707 A2 2.08818 -0.00002 0.00000 0.00118 0.00117 2.08936 A3 2.07463 0.00000 0.00000 0.00095 0.00094 2.07557 A4 1.77891 0.00013 0.00000 0.00053 0.00053 1.77943 A5 1.58336 -0.00015 0.00000 -0.00280 -0.00280 1.58056 A6 1.99627 -0.00002 0.00000 0.00053 0.00053 1.99680 A7 2.13068 0.00001 0.00000 0.00289 0.00289 2.13357 A8 2.04505 -0.00002 0.00000 -0.00056 -0.00056 2.04449 A9 2.04505 -0.00002 0.00000 -0.00056 -0.00056 2.04449 A10 1.80992 0.00010 0.00000 -0.00285 -0.00285 1.80707 A11 2.08820 -0.00002 0.00000 0.00117 0.00116 2.08936 A12 2.07463 0.00000 0.00000 0.00096 0.00095 2.07557 A13 1.77887 0.00013 0.00000 0.00056 0.00056 1.77942 A14 1.58337 -0.00015 0.00000 -0.00281 -0.00281 1.58056 A15 1.99628 -0.00002 0.00000 0.00053 0.00052 1.99680 A16 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A17 1.58335 -0.00015 0.00000 -0.00279 -0.00279 1.58056 A18 1.77889 0.00013 0.00000 0.00054 0.00054 1.77943 A19 2.07463 0.00000 0.00000 0.00095 0.00094 2.07557 A20 2.08819 -0.00002 0.00000 0.00117 0.00117 2.08936 A21 1.99628 -0.00002 0.00000 0.00053 0.00053 1.99680 A22 2.13067 0.00001 0.00000 0.00290 0.00290 2.13357 A23 2.04506 -0.00002 0.00000 -0.00056 -0.00057 2.04449 A24 2.04506 -0.00002 0.00000 -0.00056 -0.00057 2.04449 A25 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A26 1.58337 -0.00015 0.00000 -0.00281 -0.00281 1.58056 A27 1.77888 0.00013 0.00000 0.00054 0.00054 1.77943 A28 2.07461 0.00000 0.00000 0.00097 0.00096 2.07557 A29 2.08821 -0.00002 0.00000 0.00116 0.00115 2.08936 A30 1.99628 -0.00002 0.00000 0.00053 0.00053 1.99680 A31 1.55822 0.00015 0.00000 0.00281 0.00281 1.56103 A32 1.55823 0.00015 0.00000 0.00280 0.00280 1.56103 A33 1.55822 0.00015 0.00000 0.00281 0.00281 1.56103 A34 1.55825 0.00015 0.00000 0.00279 0.00279 1.56103 D1 1.11457 -0.00021 0.00000 0.00445 0.00445 1.11902 D2 -1.64412 -0.00008 0.00000 -0.00062 -0.00062 -1.64473 D3 3.07887 0.00001 0.00000 0.00365 0.00365 3.08252 D4 0.32019 0.00014 0.00000 -0.00142 -0.00142 0.31877 D5 -0.60596 -0.00009 0.00000 0.00916 0.00917 -0.59679 D6 2.91854 0.00004 0.00000 0.00410 0.00410 2.92264 D7 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00001 D8 -2.09432 0.00003 0.00000 0.00017 0.00016 -2.09416 D9 2.17961 0.00007 0.00000 0.00023 0.00023 2.17984 D10 -2.17942 -0.00007 0.00000 -0.00040 -0.00039 -2.17981 D11 2.00936 -0.00005 0.00000 -0.00015 -0.00016 2.00920 D12 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D13 2.09452 -0.00003 0.00000 -0.00033 -0.00033 2.09419 D14 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D15 -2.00915 0.00004 0.00000 -0.00003 -0.00002 -2.00917 D16 1.85185 0.00002 0.00000 -0.00471 -0.00471 1.84714 D17 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 D18 -1.80555 -0.00007 0.00000 0.00071 0.00071 -1.80483 D19 -1.11465 0.00021 0.00000 -0.00439 -0.00439 -1.11903 D20 -3.07891 -0.00001 0.00000 -0.00362 -0.00362 -3.08253 D21 0.60589 0.00009 0.00000 -0.00911 -0.00911 0.59678 D22 1.64404 0.00008 0.00000 0.00068 0.00068 1.64472 D23 -0.32022 -0.00014 0.00000 0.00145 0.00145 -0.31877 D24 -2.91861 -0.00004 0.00000 -0.00404 -0.00405 -2.92265 D25 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00001 D26 2.09450 -0.00003 0.00000 -0.00032 -0.00031 2.09419 D27 -2.17943 -0.00007 0.00000 -0.00038 -0.00038 -2.17981 D28 2.17957 0.00007 0.00000 0.00027 0.00026 2.17984 D29 -2.00919 0.00004 0.00000 0.00001 0.00001 -2.00918 D30 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 D31 -2.09435 0.00003 0.00000 0.00020 0.00019 -2.09416 D32 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D33 2.00933 -0.00004 0.00000 -0.00012 -0.00012 2.00920 D34 -1.85194 -0.00002 0.00000 0.00478 0.00478 -1.84715 D35 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D36 1.80542 0.00007 0.00000 -0.00061 -0.00061 1.80481 D37 1.11457 -0.00021 0.00000 0.00445 0.00445 1.11902 D38 -1.64412 -0.00008 0.00000 -0.00062 -0.00062 -1.64474 D39 -0.60594 -0.00009 0.00000 0.00915 0.00915 -0.59679 D40 2.91856 0.00004 0.00000 0.00408 0.00408 2.92264 D41 3.07887 0.00001 0.00000 0.00365 0.00365 3.08252 D42 0.32018 0.00014 0.00000 -0.00141 -0.00142 0.31877 D43 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D44 1.85186 0.00002 0.00000 -0.00472 -0.00472 1.84714 D45 -1.80551 -0.00007 0.00000 0.00068 0.00068 -1.80483 D46 -1.11465 0.00021 0.00000 -0.00438 -0.00439 -1.11903 D47 0.60588 0.00009 0.00000 -0.00910 -0.00911 0.59678 D48 -3.07894 -0.00001 0.00000 -0.00359 -0.00359 -3.08253 D49 1.64404 0.00008 0.00000 0.00068 0.00068 1.64472 D50 -2.91861 -0.00004 0.00000 -0.00404 -0.00404 -2.92265 D51 -0.32025 -0.00014 0.00000 0.00147 0.00148 -0.31878 D52 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 D53 -1.85196 -0.00002 0.00000 0.00480 0.00480 -1.84715 D54 1.80542 0.00007 0.00000 -0.00061 -0.00061 1.80481 D55 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D56 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016824 0.001800 NO RMS Displacement 0.005070 0.001200 NO Predicted change in Energy=-3.273119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101346 1.220028 -0.176630 2 6 0 1.427421 -0.000091 0.411969 3 6 0 1.101187 -1.220175 -0.176612 4 6 0 -1.101336 -1.220037 -0.176628 5 6 0 -1.427429 0.000096 0.411931 6 6 0 -1.101178 1.220165 -0.176674 7 1 0 1.326544 2.146949 0.344651 8 1 0 1.613653 -0.000095 1.487110 9 1 0 -1.613690 0.000129 1.487067 10 1 0 -1.111766 1.300388 -1.260544 11 1 0 -1.326276 2.147123 0.344586 12 1 0 1.111985 1.300268 -1.260499 13 1 0 1.326268 -2.147119 0.344679 14 1 0 1.111804 -1.300427 -1.260480 15 1 0 -1.111943 -1.300304 -1.260494 16 1 0 -1.326548 -2.146945 0.344672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.440203 1.393364 0.000000 4 C 3.287207 2.868681 2.202523 0.000000 5 C 2.868682 2.854850 2.868683 1.393364 0.000000 6 C 2.202524 2.868682 3.287198 2.440203 1.393364 7 H 1.087029 2.150462 3.414678 4.183651 3.492545 8 H 2.125839 1.091151 2.125838 3.409904 3.225552 9 H 3.409906 3.225553 3.409916 2.125839 1.091151 10 H 2.465602 3.306965 3.524955 2.743634 2.141862 11 H 2.650381 3.492551 4.183649 3.414679 2.150463 12 H 1.086887 2.141864 2.743639 3.524983 3.306975 13 H 3.414679 2.150463 1.087029 2.650379 3.492550 14 H 2.743635 2.141862 1.086887 2.465601 3.306966 15 H 3.524980 3.306972 2.465596 1.086886 2.141863 16 H 4.183651 3.492543 2.650384 1.087029 2.150462 6 7 8 9 10 6 C 0.000000 7 H 2.650385 0.000000 8 H 3.409914 2.448967 0.000000 9 H 2.125839 3.815616 3.227343 0.000000 10 H 1.086887 3.039519 4.082740 3.080903 0.000000 11 H 1.087029 2.652820 3.815637 2.448970 1.827407 12 H 2.465600 1.827406 3.080904 4.082742 2.223751 13 H 4.183647 4.294068 2.448969 3.815636 4.517306 14 H 3.524956 3.808801 3.080903 4.082741 3.421769 15 H 2.743638 4.517330 4.082738 3.080904 2.600692 16 H 3.414678 5.047418 3.815614 2.448968 3.808799 11 12 13 14 15 11 H 0.000000 12 H 3.039502 0.000000 13 H 5.047426 3.808804 0.000000 14 H 4.517308 2.600695 1.827407 0.000000 15 H 3.808802 3.421816 3.039499 2.223748 0.000000 16 H 4.294068 4.517332 2.652816 3.039517 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101276 -1.220092 0.176954 2 6 0 1.427419 0.000009 -0.411645 3 6 0 1.101252 1.220111 0.176936 4 6 0 -1.101271 1.220096 0.176951 5 6 0 -1.427431 -0.000020 -0.411607 6 6 0 -1.101247 -1.220107 0.176997 7 1 0 1.326423 -2.147025 -0.344328 8 1 0 1.613650 0.000003 -1.486786 9 1 0 -1.613692 -0.000042 -1.486743 10 1 0 -1.111840 -1.300329 1.260867 11 1 0 -1.326397 -2.147052 -0.344262 12 1 0 1.111911 -1.300331 1.260822 13 1 0 1.326385 2.147043 -0.344356 14 1 0 1.111874 1.300363 1.260803 15 1 0 -1.111873 1.300363 1.260818 16 1 0 -1.326431 2.147016 -0.344348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424736 3.5754993 2.2837434 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2405565543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_BOAT_2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000018 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) = -234.543091708 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096829 -0.000013296 0.000004109 2 6 0.000123808 0.000000295 -0.000004782 3 6 0.000096759 0.000013023 0.000004258 4 6 -0.000096798 0.000013190 0.000004085 5 6 -0.000123736 -0.000000017 -0.000004819 6 6 -0.000096771 -0.000013096 0.000004179 7 1 0.000029083 -0.000022887 -0.000014755 8 1 -0.000008242 -0.000000008 -0.000013300 9 1 0.000008225 -0.000000013 -0.000013288 10 1 -0.000029635 0.000000357 0.000019634 11 1 -0.000029110 -0.000022902 -0.000014723 12 1 0.000029545 0.000000190 0.000019684 13 1 0.000029233 0.000022870 -0.000014771 14 1 0.000029675 -0.000000336 0.000019626 15 1 -0.000029705 -0.000000234 0.000019603 16 1 -0.000029161 0.000022861 -0.000014739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123808 RMS 0.000041035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167863 RMS 0.000029709 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03079 0.00197 0.00563 0.00752 0.01044 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02675 0.02708 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05257 0.05327 0.05361 Eigenvalues --- 0.05974 0.06028 0.06718 0.06819 0.09799 Eigenvalues --- 0.12171 0.12377 0.17079 0.32735 0.33744 Eigenvalues --- 0.37599 0.37855 0.38524 0.38734 0.38798 Eigenvalues --- 0.38806 0.38819 0.38881 0.40205 0.42243 Eigenvalues --- 0.46031 0.54604 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 0.51151 -0.51149 -0.15659 0.15659 -0.15658 D16 D40 D6 D24 D50 1 0.15658 0.11673 -0.11671 -0.11670 0.11669 RFO step: Lambda0=6.062511604D-14 Lambda=-2.61545452D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119679 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R2 4.16217 0.00017 0.00000 0.00772 0.00772 4.16988 R3 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R5 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R6 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16217 0.00017 0.00000 0.00772 0.00772 4.16988 R8 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R14 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20228 0.00005 0.00000 0.00410 0.00410 4.20638 R18 4.20227 0.00005 0.00000 0.00411 0.00411 4.20638 A1 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A3 2.07557 0.00000 0.00000 0.00031 0.00030 2.07588 A4 1.77943 0.00002 0.00000 -0.00001 -0.00001 1.77943 A5 1.58056 -0.00003 0.00000 -0.00088 -0.00088 1.57968 A6 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A7 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A13 1.77942 0.00002 0.00000 0.00000 0.00000 1.77943 A14 1.58056 -0.00003 0.00000 -0.00088 -0.00088 1.57968 A15 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A17 1.58056 -0.00003 0.00000 -0.00088 -0.00088 1.57968 A18 1.77943 0.00002 0.00000 0.00000 0.00000 1.77943 A19 2.07557 0.00000 0.00000 0.00031 0.00030 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A21 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A26 1.58056 -0.00003 0.00000 -0.00088 -0.00088 1.57968 A27 1.77943 0.00002 0.00000 0.00000 0.00000 1.77943 A28 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99680 0.00000 0.00000 0.00031 0.00030 1.99711 A31 1.56103 0.00003 0.00000 0.00088 0.00088 1.56191 A32 1.56103 0.00003 0.00000 0.00088 0.00088 1.56191 A33 1.56103 0.00003 0.00000 0.00088 0.00088 1.56191 A34 1.56103 0.00003 0.00000 0.00088 0.00088 1.56191 D1 1.11902 -0.00003 0.00000 0.00130 0.00130 1.12032 D2 -1.64473 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D3 3.08252 0.00001 0.00000 0.00088 0.00088 3.08341 D4 0.31877 0.00002 0.00000 -0.00100 -0.00100 0.31776 D5 -0.59679 -0.00002 0.00000 0.00268 0.00268 -0.59411 D6 2.92264 0.00000 0.00000 0.00079 0.00079 2.92343 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.09416 0.00000 0.00000 0.00002 0.00002 -2.09413 D9 2.17984 0.00000 0.00000 -0.00008 -0.00008 2.17976 D10 -2.17981 0.00000 0.00000 0.00005 0.00005 -2.17976 D11 2.00920 0.00000 0.00000 0.00009 0.00009 2.00929 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 2.09419 0.00000 0.00000 -0.00006 -0.00006 2.09413 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -2.00917 0.00000 0.00000 -0.00012 -0.00012 -2.00929 D16 1.84714 0.00002 0.00000 -0.00129 -0.00129 1.84585 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -1.80483 -0.00001 0.00000 0.00039 0.00039 -1.80444 D19 -1.11903 0.00003 0.00000 -0.00129 -0.00129 -1.12032 D20 -3.08253 -0.00001 0.00000 -0.00088 -0.00088 -3.08341 D21 0.59678 0.00002 0.00000 -0.00267 -0.00267 0.59411 D22 1.64472 0.00002 0.00000 0.00060 0.00060 1.64532 D23 -0.31877 -0.00002 0.00000 0.00101 0.00101 -0.31776 D24 -2.92265 0.00000 0.00000 -0.00078 -0.00078 -2.92343 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 2.09419 0.00000 0.00000 -0.00006 -0.00006 2.09413 D27 -2.17981 0.00000 0.00000 0.00005 0.00005 -2.17976 D28 2.17984 0.00000 0.00000 -0.00008 -0.00008 2.17976 D29 -2.00918 0.00000 0.00000 -0.00012 -0.00012 -2.00929 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -2.09416 0.00000 0.00000 0.00003 0.00003 -2.09413 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 2.00920 0.00000 0.00000 0.00009 0.00009 2.00929 D34 -1.84715 -0.00002 0.00000 0.00131 0.00131 -1.84585 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.80481 0.00001 0.00000 -0.00037 -0.00037 1.80444 D37 1.11902 -0.00003 0.00000 0.00130 0.00130 1.12032 D38 -1.64474 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D39 -0.59679 -0.00002 0.00000 0.00268 0.00268 -0.59411 D40 2.92264 0.00000 0.00000 0.00079 0.00079 2.92343 D41 3.08252 0.00001 0.00000 0.00089 0.00089 3.08341 D42 0.31877 0.00002 0.00000 -0.00100 -0.00100 0.31776 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 1.84714 0.00002 0.00000 -0.00129 -0.00129 1.84585 D45 -1.80483 -0.00001 0.00000 0.00039 0.00039 -1.80444 D46 -1.11903 0.00003 0.00000 -0.00129 -0.00129 -1.12032 D47 0.59678 0.00002 0.00000 -0.00267 -0.00267 0.59411 D48 -3.08253 -0.00001 0.00000 -0.00088 -0.00088 -3.08341 D49 1.64472 0.00002 0.00000 0.00060 0.00060 1.64532 D50 -2.92265 0.00000 0.00000 -0.00078 -0.00078 -2.92343 D51 -0.31878 -0.00002 0.00000 0.00101 0.00101 -0.31776 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D53 -1.84715 -0.00002 0.00000 0.00131 0.00131 -1.84585 D54 1.80481 0.00001 0.00000 -0.00037 -0.00037 1.80444 D55 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-1.307727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103387 1.220063 -0.176663 2 6 0 1.428445 -0.000089 0.412120 3 6 0 1.103230 -1.220215 -0.176631 4 6 0 -1.103378 -1.220073 -0.176661 5 6 0 -1.428452 0.000095 0.412081 6 6 0 -1.103221 1.220206 -0.176693 7 1 0 1.328577 2.146977 0.344553 8 1 0 1.614907 -0.000087 1.487208 9 1 0 -1.614944 0.000121 1.487163 10 1 0 -1.112858 1.300278 -1.260550 11 1 0 -1.328305 2.147148 0.344517 12 1 0 1.113064 1.300133 -1.260520 13 1 0 1.328300 -2.147144 0.344610 14 1 0 1.112897 -1.300315 -1.260485 15 1 0 -1.113025 -1.300172 -1.260516 16 1 0 -1.328582 -2.146973 0.344573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289996 2.871437 2.206608 0.000000 5 C 2.871437 2.856897 2.871437 1.393234 0.000000 6 C 2.206608 2.871437 3.289996 2.440279 1.393234 7 H 1.086990 2.150449 3.414732 4.186060 3.494978 8 H 2.125767 1.091138 2.125767 3.412609 3.227683 9 H 3.412609 3.227683 3.412609 2.125767 1.091138 10 H 2.468397 3.308625 3.526870 2.743551 2.141908 11 H 2.654099 3.494978 4.186059 3.414733 2.150449 12 H 1.086853 2.141908 2.743550 3.526869 3.308624 13 H 3.414732 2.150449 1.086990 2.654099 3.494978 14 H 2.743550 2.141908 1.086853 2.468397 3.308625 15 H 3.526869 3.308625 2.468398 1.086853 2.141908 16 H 4.186060 3.494978 2.654099 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654099 0.000000 8 H 3.412609 2.448986 0.000000 9 H 2.125767 3.818228 3.229851 0.000000 10 H 1.086853 3.042016 4.084339 3.080978 0.000000 11 H 1.086990 2.656882 3.818227 2.448985 1.827525 12 H 2.468397 1.827525 3.080978 4.084339 2.225922 13 H 4.186060 4.294122 2.448985 3.818228 4.518906 14 H 3.526869 3.808739 3.080978 4.084339 3.423020 15 H 2.743551 4.518905 4.084339 3.080978 2.600450 16 H 3.414733 5.049604 3.818228 2.448985 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049604 3.808739 0.000000 14 H 4.518905 2.600449 1.827525 0.000000 15 H 3.808740 3.423019 3.042016 2.225922 0.000000 16 H 4.294121 4.518905 2.656882 3.042016 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103306 -1.220137 0.177008 2 6 0 1.428443 -0.000006 -0.411775 3 6 0 1.103307 1.220141 0.176976 4 6 0 -1.103301 1.220142 0.177006 5 6 0 -1.428454 -0.000005 -0.411736 6 6 0 -1.103302 -1.220137 0.177038 7 1 0 1.328436 -2.147066 -0.344208 8 1 0 1.614905 -0.000020 -1.486863 9 1 0 -1.614946 -0.000019 -1.486819 10 1 0 -1.112944 -1.300208 1.260895 11 1 0 -1.328446 -2.147065 -0.344172 12 1 0 1.112978 -1.300208 1.260865 13 1 0 1.328437 2.147056 -0.344265 14 1 0 1.112979 1.300241 1.260830 15 1 0 -1.112943 1.300242 1.260861 16 1 0 -1.328445 2.147057 -0.344228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671764 2.2803479 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1463921011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_BOAT_2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005134 0.000000976 -0.000003235 2 6 0.000008011 -0.000000128 0.000008692 3 6 0.000005107 -0.000000995 -0.000003212 4 6 -0.000005137 -0.000000952 -0.000003212 5 6 -0.000007990 -0.000000157 0.000008690 6 6 -0.000005128 0.000000970 -0.000003212 7 1 0.000000038 -0.000006197 -0.000003128 8 1 -0.000001687 0.000000027 -0.000008947 9 1 0.000001692 0.000000024 -0.000008948 10 1 -0.000001005 -0.000000608 0.000006462 11 1 -0.000000046 -0.000006198 -0.000003137 12 1 0.000001006 -0.000000605 0.000006473 13 1 0.000000024 0.000006298 -0.000003174 14 1 0.000001004 0.000000624 0.000006526 15 1 -0.000001009 0.000000624 0.000006532 16 1 -0.000000013 0.000006297 -0.000003171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008948 RMS 0.000004485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009106 RMS 0.000002869 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03079 0.00197 0.00563 0.00748 0.01043 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02675 0.02707 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05368 Eigenvalues --- 0.05973 0.06038 0.06746 0.06818 0.09798 Eigenvalues --- 0.12171 0.12377 0.17084 0.32735 0.33744 Eigenvalues --- 0.37599 0.37846 0.38524 0.38734 0.38794 Eigenvalues --- 0.38798 0.38819 0.38871 0.40205 0.42242 Eigenvalues --- 0.46031 0.54586 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 0.51143 -0.51142 -0.15667 0.15667 -0.15667 D16 D40 D6 D24 D50 1 0.15667 0.11678 -0.11676 -0.11675 0.11674 RFO step: Lambda0=1.228184221D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.405174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9536 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4259 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2066 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.04 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3868 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.04 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2699 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.04 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2066 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7592 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.04 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2065 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7592 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3869 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103387 1.220063 -0.176663 2 6 0 1.428445 -0.000089 0.412120 3 6 0 1.103230 -1.220215 -0.176631 4 6 0 -1.103378 -1.220073 -0.176661 5 6 0 -1.428452 0.000095 0.412081 6 6 0 -1.103221 1.220206 -0.176693 7 1 0 1.328577 2.146977 0.344553 8 1 0 1.614907 -0.000087 1.487208 9 1 0 -1.614944 0.000121 1.487163 10 1 0 -1.112858 1.300278 -1.260550 11 1 0 -1.328305 2.147148 0.344517 12 1 0 1.113064 1.300133 -1.260520 13 1 0 1.328300 -2.147144 0.344610 14 1 0 1.112897 -1.300315 -1.260485 15 1 0 -1.113025 -1.300172 -1.260516 16 1 0 -1.328582 -2.146973 0.344573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289996 2.871437 2.206608 0.000000 5 C 2.871437 2.856897 2.871437 1.393234 0.000000 6 C 2.206608 2.871437 3.289996 2.440279 1.393234 7 H 1.086990 2.150449 3.414732 4.186060 3.494978 8 H 2.125767 1.091138 2.125767 3.412609 3.227683 9 H 3.412609 3.227683 3.412609 2.125767 1.091138 10 H 2.468397 3.308625 3.526870 2.743551 2.141908 11 H 2.654099 3.494978 4.186059 3.414733 2.150449 12 H 1.086853 2.141908 2.743550 3.526869 3.308624 13 H 3.414732 2.150449 1.086990 2.654099 3.494978 14 H 2.743550 2.141908 1.086853 2.468397 3.308625 15 H 3.526869 3.308625 2.468398 1.086853 2.141908 16 H 4.186060 3.494978 2.654099 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654099 0.000000 8 H 3.412609 2.448986 0.000000 9 H 2.125767 3.818228 3.229851 0.000000 10 H 1.086853 3.042016 4.084339 3.080978 0.000000 11 H 1.086990 2.656882 3.818227 2.448985 1.827525 12 H 2.468397 1.827525 3.080978 4.084339 2.225922 13 H 4.186060 4.294122 2.448985 3.818228 4.518906 14 H 3.526869 3.808739 3.080978 4.084339 3.423020 15 H 2.743551 4.518905 4.084339 3.080978 2.600450 16 H 3.414733 5.049604 3.818228 2.448985 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049604 3.808739 0.000000 14 H 4.518905 2.600449 1.827525 0.000000 15 H 3.808740 3.423019 3.042016 2.225922 0.000000 16 H 4.294121 4.518905 2.656882 3.042016 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103306 -1.220137 0.177008 2 6 0 1.428443 -0.000006 -0.411775 3 6 0 1.103307 1.220141 0.176976 4 6 0 -1.103301 1.220142 0.177006 5 6 0 -1.428454 -0.000005 -0.411736 6 6 0 -1.103302 -1.220137 0.177038 7 1 0 1.328436 -2.147066 -0.344208 8 1 0 1.614905 -0.000020 -1.486863 9 1 0 -1.614946 -0.000019 -1.486819 10 1 0 -1.112944 -1.300208 1.260895 11 1 0 -1.328446 -2.147065 -0.344172 12 1 0 1.112978 -1.300208 1.260865 13 1 0 1.328437 2.147056 -0.344265 14 1 0 1.112979 1.300241 1.260830 15 1 0 -1.112943 1.300242 1.260861 16 1 0 -1.328445 2.147057 -0.344228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671764 2.2803479 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107710 2 C 0.566544 4.723801 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092618 0.107710 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107710 5.092618 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723801 0.566544 6 C 0.107710 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020187 3 C -0.338318 4 C -0.338318 5 C -0.020187 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048436 Electronic spatial extent (au): = 605.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5295 XZZ= 0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1289 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0027 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= 0.0020 ZZZY= 0.0015 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 2.251463921011D+02 E-N=-9.924401753187D+02 KE= 2.321693637677D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RB3LYP|6-31G(d)|C6H10|SB4510|28-N ov-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Bo at TS optimization 2 (using B3LYP)||0,1|C,1.1033868066,1.2200632806,-0 .1766633053|C,1.4284450153,-0.0000888708,0.4121200201|C,1.1032298245,- 1.2202149214,-0.1766308365|C,-1.1033778456,-1.220072984,-0.1766613933| C,-1.4284521557,0.0000949513,0.4120805792|C,-1.1032209001,1.2202055561 ,-0.176693316|H,1.3285766549,2.1469773906,0.344552582|H,1.6149073882,- 0.0000866998,1.4872078579|H,-1.6149439319,0.0001208879,1.4871633426|H, -1.112857969,1.3002777122,-1.2605502251|H,-1.3283053636,2.1471482472,0 .3445172584|H,1.1130636493,1.3001332687,-1.2605200346|H,1.3283003169,- 2.1471441352,0.3446099267|H,1.1128966915,-1.3003152868,-1.2604854385|H ,-1.1130250652,-1.3001722593,-1.2605162667|H,-1.3285821161,-2.14697313 72,0.3445732489||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RM SD=9.707e-009|RMSF=4.485e-006|Dipole=0.0000004,-0.0000026,-0.0241263|Q uadrupole=-3.4172037,1.7245714,1.6926323,0.0003311,-0.0000701,0.|PG=C0 1 [X(C6H10)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:58:57 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_BOAT_2_2.chk" ------------------------------------ Boat TS optimization 2 (using B3LYP) ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1033868066,1.2200632806,-0.1766633053 C,0,1.4284450153,-0.0000888708,0.4121200201 C,0,1.1032298245,-1.2202149214,-0.1766308365 C,0,-1.1033778456,-1.220072984,-0.1766613933 C,0,-1.4284521557,0.0000949513,0.4120805792 C,0,-1.1032209001,1.2202055561,-0.176693316 H,0,1.3285766549,2.1469773906,0.344552582 H,0,1.6149073882,-0.0000866998,1.4872078579 H,0,-1.6149439319,0.0001208879,1.4871633426 H,0,-1.112857969,1.3002777122,-1.2605502251 H,0,-1.3283053636,2.1471482472,0.3445172584 H,0,1.1130636493,1.3001332687,-1.2605200346 H,0,1.3283003169,-2.1471441352,0.3446099267 H,0,1.1128966915,-1.3003152868,-1.2604854385 H,0,-1.1130250652,-1.3001722593,-1.2605162667 H,0,-1.3285821161,-2.1469731372,0.3445732489 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4958 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7242 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.939 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9536 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5091 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1457 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4958 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.939 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9536 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5091 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4258 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5091 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9536 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4258 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2703 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4958 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9536 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7242 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4259 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4909 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4909 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4909 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2698 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6662 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2066 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.04 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9849 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1241 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7593 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3868 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1897 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6662 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.04 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2699 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2065 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9849 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8911 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8911 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.124 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7593 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3868 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1897 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2699 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.04 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5004 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6662 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2066 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7592 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3869 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1897 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.04 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6661 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2699 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5004 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2065 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7592 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3869 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 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 1.103387 1.220063 -0.176663 2 6 0 1.428445 -0.000089 0.412120 3 6 0 1.103230 -1.220215 -0.176631 4 6 0 -1.103378 -1.220073 -0.176661 5 6 0 -1.428452 0.000095 0.412081 6 6 0 -1.103221 1.220206 -0.176693 7 1 0 1.328577 2.146977 0.344553 8 1 0 1.614907 -0.000087 1.487208 9 1 0 -1.614944 0.000121 1.487163 10 1 0 -1.112858 1.300278 -1.260550 11 1 0 -1.328305 2.147148 0.344517 12 1 0 1.113064 1.300133 -1.260520 13 1 0 1.328300 -2.147144 0.344610 14 1 0 1.112897 -1.300315 -1.260485 15 1 0 -1.113025 -1.300172 -1.260516 16 1 0 -1.328582 -2.146973 0.344573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440278 1.393234 0.000000 4 C 3.289996 2.871437 2.206608 0.000000 5 C 2.871437 2.856897 2.871437 1.393234 0.000000 6 C 2.206608 2.871437 3.289996 2.440279 1.393234 7 H 1.086990 2.150449 3.414732 4.186060 3.494978 8 H 2.125767 1.091138 2.125767 3.412609 3.227683 9 H 3.412609 3.227683 3.412609 2.125767 1.091138 10 H 2.468397 3.308625 3.526870 2.743551 2.141908 11 H 2.654099 3.494978 4.186059 3.414733 2.150449 12 H 1.086853 2.141908 2.743550 3.526869 3.308624 13 H 3.414732 2.150449 1.086990 2.654099 3.494978 14 H 2.743550 2.141908 1.086853 2.468397 3.308625 15 H 3.526869 3.308625 2.468398 1.086853 2.141908 16 H 4.186060 3.494978 2.654099 1.086990 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654099 0.000000 8 H 3.412609 2.448986 0.000000 9 H 2.125767 3.818228 3.229851 0.000000 10 H 1.086853 3.042016 4.084339 3.080978 0.000000 11 H 1.086990 2.656882 3.818227 2.448985 1.827525 12 H 2.468397 1.827525 3.080978 4.084339 2.225922 13 H 4.186060 4.294122 2.448985 3.818228 4.518906 14 H 3.526869 3.808739 3.080978 4.084339 3.423020 15 H 2.743551 4.518905 4.084339 3.080978 2.600450 16 H 3.414733 5.049604 3.818228 2.448985 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049604 3.808739 0.000000 14 H 4.518905 2.600449 1.827525 0.000000 15 H 3.808740 3.423019 3.042016 2.225922 0.000000 16 H 4.294121 4.518905 2.656882 3.042016 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103306 -1.220137 0.177008 2 6 0 1.428443 -0.000006 -0.411775 3 6 0 1.103307 1.220141 0.176976 4 6 0 -1.103301 1.220142 0.177006 5 6 0 -1.428454 -0.000005 -0.411736 6 6 0 -1.103302 -1.220137 0.177038 7 1 0 1.328436 -2.147066 -0.344208 8 1 0 1.614905 -0.000020 -1.486863 9 1 0 -1.614946 -0.000019 -1.486819 10 1 0 -1.112944 -1.300208 1.260895 11 1 0 -1.328446 -2.147065 -0.344172 12 1 0 1.112978 -1.300208 1.260865 13 1 0 1.328437 2.147056 -0.344265 14 1 0 1.112979 1.300241 1.260830 15 1 0 -1.112943 1.300242 1.260861 16 1 0 -1.328445 2.147057 -0.344228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671764 2.2803479 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1463921011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_BOAT_2_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) = -234.543093070 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107710 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107710 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107710 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107710 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020188 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048435 APT charges: 1 1 C 0.081462 2 C -0.122107 3 C 0.081462 4 C 0.081462 5 C -0.122107 6 C 0.081462 7 H -0.008569 8 H 0.004151 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117955 3 C 0.058978 4 C 0.058978 5 C -0.117955 6 C 0.058978 Electronic spatial extent (au): = 605.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0001 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5295 XZZ= 0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1290 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0027 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= 0.0020 ZZZY= 0.0015 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 2.251463921011D+02 E-N=-9.924401743906D+02 KE= 2.321693635295D+02 Exact polarizability: 72.801 0.000 80.964 0.000 0.000 55.245 Approx polarizability: 124.884 0.000 140.152 -0.001 -0.001 81.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3729 -8.3399 -0.0007 -0.0005 0.0005 15.4635 Low frequencies --- 17.6064 135.6165 261.7076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755493 1.2073716 0.5198182 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3729 135.5606 261.7076 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.3101 384.8927 401.5926 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2909 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9672 437.1338 747.4829 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4341 783.1863 831.6974 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6954 1.6992 23.3348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9124 960.6788 981.9106 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4074 1013.0563 1020.1814 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4173 1040.7545 1080.0401 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6354 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.3054 1284.8489 1286.6861 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2353 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9511 1305.2618 1447.7179 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1374 1542.4926 1556.7198 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2153 1639.2732 3134.9563 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1615 3147.7828 3151.7575 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3450 0.0000 10.7341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2565 3162.8866 3226.1093 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5535 5.2557 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2038 3237.4235 3241.1980 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2069 14.5846 48.4604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 406.27363 505.92990 791.43241 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.41 1382.20 1412.75 1423.53 1457.56 1467.81 1492.61 1497.41 1553.93 1555.76 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.65 4643.22 4657.92 4663.36 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611644D-51 -51.213501 -117.923444 Total V=0 0.336863D+14 13.527454 31.148113 Vib (Bot) 0.144942D-63 -63.838806 -146.994284 Vib (Bot) 1 0.150173D+01 0.176592 0.406618 Vib (Bot) 2 0.741546D+00 -0.129862 -0.299018 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602427 Vib (Bot) 4 0.468143D+00 -0.329622 -0.758982 Vib (Bot) 5 0.443306D+00 -0.353296 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356616 -0.821139 Vib (Bot) 7 0.396366D+00 -0.401904 -0.925418 Vib (V=0) 0.798268D+01 0.902149 2.077274 Vib (V=0) 1 0.208278D+01 0.318643 0.733704 Vib (V=0) 2 0.139437D+01 0.144377 0.332440 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005128 0.000000977 -0.000003225 2 6 0.000008007 -0.000000044 0.000008681 3 6 0.000005105 -0.000001009 -0.000003214 4 6 -0.000005131 -0.000000970 -0.000003215 5 6 -0.000007991 -0.000000072 0.000008682 6 6 -0.000005119 0.000000975 -0.000003204 7 1 0.000000032 -0.000006228 -0.000003143 8 1 -0.000001686 0.000000014 -0.000008944 9 1 0.000001690 0.000000011 -0.000008944 10 1 -0.000001005 -0.000000615 0.000006482 11 1 -0.000000041 -0.000006229 -0.000003151 12 1 0.000001006 -0.000000612 0.000006494 13 1 0.000000030 0.000006281 -0.000003167 14 1 0.000001005 0.000000620 0.000006513 15 1 -0.000001010 0.000000621 0.000006518 16 1 -0.000000020 0.000006280 -0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008944 RMS 0.000004485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009103 RMS 0.000002870 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D53 D34 1 -0.51635 0.51635 0.15726 -0.15726 0.15726 D44 D50 D6 D24 D40 1 -0.15726 0.11624 -0.11624 -0.11624 0.11624 Angle between quadratic step and forces= 68.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.470241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9536 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2703 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4259 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2066 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.04 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3868 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.04 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3868 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2699 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.04 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2066 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7592 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.04 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2065 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7592 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3869 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RB3LYP|6-31G(d)|C6H10|SB4510|28- Nov-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Boat TS optimization 2 (using B3LYP)||0,1|C,1.1033868066,1 .2200632806,-0.1766633053|C,1.4284450153,-0.0000888708,0.4121200201|C, 1.1032298245,-1.2202149214,-0.1766308365|C,-1.1033778456,-1.220072984, -0.1766613933|C,-1.4284521557,0.0000949513,0.4120805792|C,-1.103220900 1,1.2202055561,-0.176693316|H,1.3285766549,2.1469773906,0.344552582|H, 1.6149073882,-0.0000866998,1.4872078579|H,-1.6149439319,0.0001208879,1 .4871633426|H,-1.112857969,1.3002777122,-1.2605502251|H,-1.3283053636, 2.1471482472,0.3445172584|H,1.1130636493,1.3001332687,-1.2605200346|H, 1.3283003169,-2.1471441352,0.3446099267|H,1.1128966915,-1.3003152868,- 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:01:56 2013.