Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-12690.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 12714. 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: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-chair-ts-hf3-21g.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=4,11=1,14=-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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97509 -1.20764 -0.25676 C -1.4125 -0.0022 0.27771 H -1.80423 -0.00274 1.27971 H -1.29735 -2.12788 0.1983 H -0.82078 -1.27904 -1.31747 C -0.97911 1.20466 -0.25681 H -1.3043 2.12374 0.19849 H -0.82486 1.27673 -1.31747 C 0.97515 1.2076 0.2568 C 1.41257 0.00219 -0.27776 H 1.80437 0.00279 -1.27972 H 1.29748 2.12786 -0.19815 H 0.82049 1.27889 1.31745 C 0.979 -1.20463 0.25679 H 1.30406 -2.12378 -0.19845 H 0.82501 -1.27647 1.3175 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0176 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8657 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.8544 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.814 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 100.5703 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 96.439 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.197 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.4988 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.1882 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8798 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 101.8395 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5737 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.43 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.8558 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 100.5736 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 96.4205 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 119.017 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 118.8697 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 113.818 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 118.1988 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.4898 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 118.1949 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 101.8489 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5661 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4443 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0107 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8651 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8245 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 18.0961 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 177.7864 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 164.5062 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -35.8035 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -91.22 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 68.4702 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -54.983 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -177.8856 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 66.3554 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) -177.8967 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 59.2007 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -56.5582 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 66.3558 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -56.5468 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -172.3057 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.7691 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 35.7962 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -68.4626 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -18.0771 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -164.5118 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 91.2294 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 54.9836 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 177.8984 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -66.3541 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 177.8831 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -59.2021 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 56.5454 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -66.3634 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 56.5514 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 172.2989 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 91.2228 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -68.4669 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) -18.0981 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -177.7878 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -164.5233 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 35.787 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 68.4629 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.7674 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -35.8135 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -91.2276 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 18.077 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) 164.496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975088 -1.207641 -0.256760 2 6 0 -1.412496 -0.002199 0.277711 3 1 0 -1.804234 -0.002744 1.279715 4 1 0 -1.297346 -2.127878 0.198299 5 1 0 -0.820777 -1.279038 -1.317469 6 6 0 -0.979114 1.204658 -0.256813 7 1 0 -1.304304 2.123737 0.198489 8 1 0 -0.824856 1.276734 -1.317467 9 6 0 0.975151 1.207596 0.256795 10 6 0 1.412569 0.002195 -0.277756 11 1 0 1.804365 0.002790 -1.279723 12 1 0 1.297480 2.127858 -0.198149 13 1 0 0.820495 1.278892 1.317451 14 6 0 0.978996 -1.204626 0.256790 15 1 0 1.304058 -2.123776 -0.198447 16 1 0 0.825006 -1.276471 1.317502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389272 0.000000 3 H 2.121324 1.075858 0.000000 4 H 1.075995 2.130277 2.437743 0.000000 5 H 1.074250 2.127216 3.056383 1.801444 0.000000 6 C 2.412302 1.389258 2.121216 3.378490 2.705329 7 H 3.378419 2.130161 2.437396 4.251621 3.756435 8 H 2.705511 2.127341 3.056402 3.756618 2.555776 9 C 3.146512 2.676733 3.199417 4.036465 3.447755 10 C 2.676761 2.879159 3.574012 3.479581 2.776760 11 H 3.199524 3.574048 4.424109 4.042884 2.921623 12 H 4.036528 3.479591 4.042793 5.000159 4.164953 13 H 3.447478 2.776418 2.921167 4.164593 4.022385 14 C 2.020441 2.676845 3.199572 2.457142 2.392281 15 H 2.457073 3.479580 4.042922 2.631488 2.545725 16 H 2.392358 2.776932 2.921765 2.545955 3.106716 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074233 1.801501 0.000000 9 C 2.020632 2.457363 2.392302 0.000000 10 C 2.677033 3.479821 2.776963 1.389270 0.000000 11 H 3.199780 4.043186 2.921843 2.121330 1.075845 12 H 2.457361 2.631848 2.545898 1.075989 2.130265 13 H 2.392156 2.545704 3.106441 1.074240 2.127250 14 C 3.146844 4.036689 3.448088 2.412224 1.389295 15 H 4.036676 5.000248 4.165087 3.378381 2.130215 16 H 3.448089 4.165041 4.022930 2.705223 2.127221 11 12 13 14 15 11 H 0.000000 12 H 2.437755 0.000000 13 H 3.056428 1.801472 0.000000 14 C 2.121311 3.378439 2.705177 0.000000 15 H 2.437570 4.251639 3.756318 1.075985 0.000000 16 H 3.056343 3.756313 2.555367 1.074237 1.801532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975088 1.207641 -0.256760 2 6 0 1.412496 0.002199 0.277711 3 1 0 1.804234 0.002744 1.279715 4 1 0 1.297346 2.127878 0.198299 5 1 0 0.820777 1.279038 -1.317469 6 6 0 0.979114 -1.204658 -0.256813 7 1 0 1.304304 -2.123737 0.198489 8 1 0 0.824857 -1.276734 -1.317467 9 6 0 -0.975151 -1.207596 0.256795 10 6 0 -1.412569 -0.002195 -0.277756 11 1 0 -1.804365 -0.002790 -1.279723 12 1 0 -1.297480 -2.127858 -0.198149 13 1 0 -0.820495 -1.278892 1.317451 14 6 0 -0.978996 1.204626 0.256790 15 1 0 -1.304058 2.123776 -0.198447 16 1 0 -0.825006 1.276471 1.317502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908788 4.0334378 2.4716524 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7586351830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 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) = -234.554469156 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 3.09D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.95D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D-14 6.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -- -10.18064 -10.18063 -10.18063 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75412 -0.69865 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36275 -0.35924 -0.35146 Alpha occ. eigenvalues -- -0.33796 -0.25142 -0.19864 Alpha virt. eigenvalues -- 0.00316 0.05038 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14412 0.15285 0.15849 0.19324 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20559 0.22947 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36210 0.36530 0.50413 0.50716 0.51346 Alpha virt. eigenvalues -- 0.52546 0.57458 0.57529 0.60767 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67286 0.73331 0.75325 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82564 0.85340 0.87110 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91303 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96042 0.97172 0.99106 1.07668 1.17172 Alpha virt. eigenvalues -- 1.18923 1.22740 1.23587 1.37999 1.39787 Alpha virt. eigenvalues -- 1.41907 1.54299 1.56237 1.56336 1.73331 Alpha virt. eigenvalues -- 1.74434 1.74776 1.79711 1.81809 1.90156 Alpha virt. eigenvalues -- 1.99397 2.02593 2.04831 2.07412 2.08748 Alpha virt. eigenvalues -- 2.10250 2.24490 2.27066 2.27315 2.27762 Alpha virt. eigenvalues -- 2.30205 2.30999 2.33054 2.50888 2.54264 Alpha virt. eigenvalues -- 2.60300 2.60509 2.77897 2.81351 2.86796 Alpha virt. eigenvalues -- 2.89752 4.17401 4.27043 4.28239 4.41851 Alpha virt. eigenvalues -- 4.42267 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088278 0.566656 -0.054914 0.362204 0.377034 -0.046233 2 C 0.566656 4.786284 0.379944 -0.028265 -0.033458 0.566706 3 H -0.054914 0.379944 0.617819 -0.007552 0.005998 -0.054910 4 H 0.362204 -0.028265 -0.007552 0.574617 -0.042444 0.005824 5 H 0.377034 -0.033458 0.005998 -0.042444 0.571815 -0.009279 6 C -0.046233 0.566706 -0.054910 0.005824 -0.009279 5.088287 7 H 0.005825 -0.028272 -0.007557 -0.000231 -0.000096 0.362204 8 H -0.009279 -0.033448 0.005998 -0.000096 0.005324 0.377041 9 C -0.023399 -0.038321 -0.001125 0.000595 -0.000206 0.137287 10 C -0.038321 -0.052425 -0.000373 0.001937 -0.006976 -0.038298 11 H -0.001123 -0.000374 0.000027 -0.000045 0.001551 -0.001125 12 H 0.000595 0.001936 -0.000045 -0.000002 -0.000044 -0.008698 13 H -0.000206 -0.006982 0.001553 -0.000045 0.000080 -0.020635 14 C 0.137391 -0.038311 -0.001123 -0.008708 -0.020630 -0.023389 15 H -0.008709 0.001937 -0.000045 -0.000774 -0.002026 0.000595 16 H -0.020628 -0.006979 0.001551 -0.002025 0.002259 -0.000205 7 8 9 10 11 12 1 C 0.005825 -0.009279 -0.023399 -0.038321 -0.001123 0.000595 2 C -0.028272 -0.033448 -0.038321 -0.052425 -0.000374 0.001936 3 H -0.007557 0.005998 -0.001125 -0.000373 0.000027 -0.000045 4 H -0.000231 -0.000096 0.000595 0.001937 -0.000045 -0.000002 5 H -0.000096 0.005324 -0.000206 -0.006976 0.001551 -0.000044 6 C 0.362204 0.377041 0.137287 -0.038298 -0.001125 -0.008698 7 H 0.574618 -0.042442 -0.008693 0.001936 -0.000045 -0.000773 8 H -0.042442 0.571776 -0.020625 -0.006977 0.001550 -0.002025 9 C -0.008693 -0.020625 5.088300 0.566717 -0.054906 0.362204 10 C 0.001936 -0.006977 0.566717 4.786311 0.379945 -0.028268 11 H -0.000045 0.001550 -0.054906 0.379945 0.617807 -0.007550 12 H -0.000773 -0.002025 0.362204 -0.028268 -0.007550 0.574613 13 H -0.002026 0.002259 0.377040 -0.033458 0.005998 -0.042443 14 C 0.000595 -0.000204 -0.046230 0.566621 -0.054912 0.005824 15 H -0.000002 -0.000044 0.005825 -0.028274 -0.007553 -0.000231 16 H -0.000044 0.000080 -0.009284 -0.033455 0.005998 -0.000096 13 14 15 16 1 C -0.000206 0.137391 -0.008709 -0.020628 2 C -0.006982 -0.038311 0.001937 -0.006979 3 H 0.001553 -0.001123 -0.000045 0.001551 4 H -0.000045 -0.008708 -0.000774 -0.002025 5 H 0.000080 -0.020630 -0.002026 0.002259 6 C -0.020635 -0.023389 0.000595 -0.000205 7 H -0.002026 0.000595 -0.000002 -0.000044 8 H 0.002259 -0.000204 -0.000044 0.000080 9 C 0.377040 -0.046230 0.005825 -0.009284 10 C -0.033458 0.566621 -0.028274 -0.033455 11 H 0.005998 -0.054912 -0.007553 0.005998 12 H -0.042443 0.005824 -0.000231 -0.000096 13 H 0.571812 -0.009280 -0.000096 0.005327 14 C -0.009280 5.088276 0.362205 0.377040 15 H -0.000096 0.362205 0.574616 -0.042433 16 H 0.005327 0.377040 -0.042433 0.571785 Mulliken charges: 1 1 C -0.335172 2 C -0.036629 3 H 0.114755 4 H 0.145011 5 H 0.151098 6 C -0.335171 7 H 0.145004 8 H 0.151112 9 C -0.335181 10 C -0.036642 11 H 0.114756 12 H 0.145004 13 H 0.151100 14 C -0.335164 15 H 0.145010 16 H 0.151109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039063 2 C 0.078126 6 C -0.039055 9 C -0.039077 10 C 0.078114 14 C -0.039044 APT charges: 1 1 C -0.870152 2 C -0.409529 3 H 0.421631 4 H 0.496927 5 H 0.367138 6 C -0.870045 7 H 0.496903 8 H 0.367159 9 C -0.870147 10 C -0.409487 11 H 0.421660 12 H 0.496940 13 H 0.367056 14 C -0.870075 15 H 0.496877 16 H 0.367145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006088 2 C 0.012102 6 C -0.005983 9 C -0.006151 10 C 0.012173 14 C -0.006053 Electronic spatial extent (au): = 567.5898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2005 YY= -35.4641 ZZ= -36.1377 XY= -0.0111 XZ= 1.7062 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2664 YY= 2.4700 ZZ= 1.7964 XY= -0.0111 XZ= 1.7062 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0002 ZZZ= -0.0001 XYY= 0.0005 XXY= 0.0001 XXZ= -0.0005 XZZ= 0.0001 YZZ= 0.0001 YYZ= -0.0006 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7314 YYYY= -312.3976 ZZZZ= -90.7595 XXXY= -0.0708 XXXZ= 10.3647 YYYX= -0.0180 YYYZ= 0.0149 ZZZX= 1.5184 ZZZY= 0.0036 XXYY= -110.9279 XXZZ= -72.9778 YYZZ= -69.1464 XXYZ= 0.0045 YYXZ= 3.5254 ZZXY= -0.0042 N-N= 2.317586351830D+02 E-N=-1.005912541756D+03 KE= 2.325126712295D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.981 -0.003 120.970 11.612 0.019 77.543 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 0.005849320 -0.002155133 0.004173126 2 6 -0.009028287 0.000002043 -0.004141175 3 1 -0.002582846 -0.000011141 0.009824764 4 1 -0.003728668 -0.008016194 0.002756259 5 1 0.000704906 -0.001043894 -0.009238255 6 6 0.005829413 0.002149340 0.004192093 7 1 -0.003746330 0.008015199 0.002747303 8 1 0.000692828 0.001042223 -0.009246449 9 6 -0.005805810 0.002135893 -0.004179893 10 6 0.008997694 0.000031980 0.004161728 11 1 0.002584637 0.000009607 -0.009831950 12 1 0.003722760 0.008023304 -0.002754740 13 1 -0.000692446 0.001043389 0.009242612 14 6 -0.005851026 -0.002150768 -0.004206550 15 1 0.003757630 -0.008018660 -0.002742256 16 1 -0.000703776 -0.001057187 0.009243383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831950 RMS 0.005243283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012656674 RMS 0.004217841 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03857 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02510 0.02618 0.03856 0.03977 Eigenvalues --- 0.04160 0.04305 0.05333 0.05413 0.05421 Eigenvalues --- 0.05606 0.05684 0.05847 0.06158 0.06829 Eigenvalues --- 0.06983 0.07276 0.08291 0.10891 0.11934 Eigenvalues --- 0.13775 0.14645 0.15280 0.37523 0.37939 Eigenvalues --- 0.38061 0.38168 0.38196 0.38308 0.38315 Eigenvalues --- 0.38600 0.38672 0.38733 0.38941 0.45588 Eigenvalues --- 0.49274 0.51985 Eigenvectors required to have negative eigenvalues: R4 R9 D2 D34 D38 1 -0.56467 0.56465 0.11333 0.11327 0.11316 D16 D19 D33 D1 D41 1 0.11310 0.11032 0.11032 0.11032 0.11032 RFO step: Lambda0=7.316817645D-09 Lambda=-4.49143630D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623909 RMS(Int)= 0.00045680 Iteration 2 RMS(Cart)= 0.00033358 RMS(Int)= 0.00027527 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.01266 0.00000 0.02837 0.02837 2.65371 R2 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R3 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R4 3.81808 0.00275 0.00000 -0.04485 -0.04485 3.77324 R5 2.03308 0.01010 0.00000 0.02608 0.02608 2.05915 R6 2.62532 0.01265 0.00000 0.02841 0.02841 2.65373 R7 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R8 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R9 3.81844 0.00278 0.00000 -0.04523 -0.04523 3.77322 R10 2.62534 0.01263 0.00000 0.02837 0.02837 2.65371 R11 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 R12 2.03002 0.00929 0.00000 0.02477 0.02477 2.05479 R13 2.03305 0.01011 0.00000 0.02610 0.02610 2.05915 R14 2.62539 0.01266 0.00000 0.02834 0.02834 2.65373 R15 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R16 2.03001 0.00929 0.00000 0.02478 0.02478 2.05480 A1 2.07725 0.00005 0.00000 -0.00699 -0.00768 2.06957 A2 2.07460 -0.00032 0.00000 -0.01050 -0.01102 2.06358 A3 1.77770 0.00058 0.00000 0.02108 0.02107 1.79876 A4 1.98643 -0.00041 0.00000 -0.01475 -0.01529 1.97114 A5 1.75528 0.00086 0.00000 0.02426 0.02425 1.77953 A6 1.68318 -0.00027 0.00000 0.01168 0.01180 1.69498 A7 2.06293 -0.00025 0.00000 -0.00644 -0.00681 2.05611 A8 2.10310 0.00016 0.00000 -0.00435 -0.00500 2.09810 A9 2.06277 -0.00024 0.00000 -0.00628 -0.00665 2.05612 A10 2.07709 0.00005 0.00000 -0.00686 -0.00756 2.06953 A11 2.07484 -0.00033 0.00000 -0.01075 -0.01128 2.06356 A12 1.77744 0.00059 0.00000 0.02132 0.02131 1.79875 A13 1.98656 -0.00041 0.00000 -0.01486 -0.01541 1.97115 A14 1.75534 0.00085 0.00000 0.02424 0.02422 1.77956 A15 1.68302 -0.00026 0.00000 0.01190 0.01203 1.69505 A16 1.77772 0.00057 0.00000 0.02106 0.02105 1.79877 A17 1.75534 0.00086 0.00000 0.02421 0.02420 1.77954 A18 1.68286 -0.00025 0.00000 0.01199 0.01212 1.69498 A19 2.07724 0.00005 0.00000 -0.00698 -0.00767 2.06957 A20 2.07467 -0.00032 0.00000 -0.01057 -0.01110 2.06357 A21 1.98650 -0.00042 0.00000 -0.01482 -0.01536 1.97114 A22 2.06296 -0.00026 0.00000 -0.00647 -0.00684 2.05612 A23 2.10294 0.00019 0.00000 -0.00420 -0.00485 2.09809 A24 2.06289 -0.00025 0.00000 -0.00639 -0.00677 2.05612 A25 1.77760 0.00058 0.00000 0.02116 0.02115 1.79874 A26 1.75521 0.00086 0.00000 0.02436 0.02434 1.77955 A27 1.68327 -0.00026 0.00000 0.01165 0.01178 1.69505 A28 2.07713 0.00005 0.00000 -0.00689 -0.00759 2.06954 A29 2.07459 -0.00031 0.00000 -0.01051 -0.01104 2.06355 A30 1.98661 -0.00042 0.00000 -0.01492 -0.01546 1.97116 D1 0.31584 0.00129 0.00000 0.05581 0.05560 0.37144 D2 3.10296 0.00022 0.00000 0.00090 0.00076 3.10371 D3 2.87118 -0.00009 0.00000 -0.00808 -0.00791 2.86327 D4 -0.62489 -0.00116 0.00000 -0.06299 -0.06275 -0.68764 D5 -1.59209 -0.00016 0.00000 0.01526 0.01522 -1.57687 D6 1.19503 -0.00123 0.00000 -0.03966 -0.03962 1.15541 D7 -0.95963 0.00066 0.00000 0.01235 0.01262 -0.94702 D8 -3.10469 0.00008 0.00000 0.00322 0.00324 -3.10145 D9 1.15812 0.00040 0.00000 0.01044 0.01060 1.16872 D10 -3.10488 0.00009 0.00000 0.00338 0.00340 -3.10148 D11 1.03325 -0.00050 0.00000 -0.00576 -0.00597 1.02728 D12 -0.98713 -0.00018 0.00000 0.00146 0.00138 -0.98575 D13 1.15813 0.00040 0.00000 0.01044 0.01060 1.16873 D14 -0.98693 -0.00018 0.00000 0.00130 0.00122 -0.98571 D15 -3.00730 0.00014 0.00000 0.00852 0.00857 -2.99873 D16 -3.10266 -0.00022 0.00000 -0.00121 -0.00106 -3.10372 D17 0.62476 0.00117 0.00000 0.06320 0.06295 0.68771 D18 -1.19490 0.00122 0.00000 0.03953 0.03950 -1.15540 D19 -0.31551 -0.00130 0.00000 -0.05615 -0.05594 -0.37144 D20 -2.87127 0.00010 0.00000 0.00826 0.00808 -2.86320 D21 1.59225 0.00015 0.00000 -0.01541 -0.01538 1.57687 D22 0.95965 -0.00066 0.00000 -0.01236 -0.01262 0.94702 D23 3.10491 -0.00009 0.00000 -0.00339 -0.00342 3.10149 D24 -1.15810 -0.00040 0.00000 -0.01046 -0.01061 -1.16871 D25 3.10465 -0.00008 0.00000 -0.00317 -0.00320 3.10145 D26 -1.03327 0.00050 0.00000 0.00580 0.00601 -1.02727 D27 0.98690 0.00019 0.00000 -0.00127 -0.00119 0.98572 D28 -1.15826 -0.00039 0.00000 -0.01030 -0.01046 -1.16872 D29 0.98701 0.00018 0.00000 -0.00133 -0.00126 0.98575 D30 3.00718 -0.00013 0.00000 -0.00839 -0.00845 2.99873 D31 1.59214 0.00016 0.00000 -0.01531 -0.01528 1.57686 D32 -1.19497 0.00123 0.00000 0.03959 0.03955 -1.15542 D33 -0.31587 -0.00128 0.00000 -0.05580 -0.05559 -0.37146 D34 -3.10298 -0.00022 0.00000 -0.00090 -0.00076 -3.10374 D35 -2.87147 0.00010 0.00000 0.00837 0.00820 -2.86328 D36 0.62460 0.00117 0.00000 0.06327 0.06303 0.68763 D37 1.19490 -0.00122 0.00000 -0.03953 -0.03950 1.15540 D38 3.10263 0.00023 0.00000 0.00123 0.00108 3.10371 D39 -0.62506 -0.00116 0.00000 -0.06288 -0.06264 -0.68771 D40 -1.59222 -0.00015 0.00000 0.01538 0.01534 -1.57688 D41 0.31550 0.00130 0.00000 0.05614 0.05593 0.37143 D42 2.87100 -0.00009 0.00000 -0.00797 -0.00780 2.86320 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.036608 0.001800 NO RMS Displacement 0.016098 0.001200 NO Predicted change in Energy=-2.373162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964599 -1.218950 -0.250135 2 6 0 -1.430031 -0.002254 0.274304 3 1 0 -1.818071 -0.002900 1.292526 4 1 0 -1.312670 -2.147217 0.199966 5 1 0 -0.825251 -1.295712 -1.325785 6 6 0 -0.968441 1.215942 -0.250067 7 1 0 -1.319468 2.143056 0.200111 8 1 0 -0.829404 1.293209 -1.325721 9 6 0 0.964582 1.218959 0.250156 10 6 0 1.430021 0.002268 -0.274290 11 1 0 1.818061 0.002915 -1.292511 12 1 0 1.312663 2.147230 -0.199926 13 1 0 0.825227 1.295703 1.325805 14 6 0 0.968435 -1.215930 0.250086 15 1 0 1.319451 -2.143048 -0.200091 16 1 0 0.829400 -1.293185 1.325741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404284 0.000000 3 H 2.141728 1.089657 0.000000 4 H 1.088771 2.149457 2.459109 0.000000 5 H 1.087351 2.144546 3.084252 1.813989 0.000000 6 C 2.434896 1.404291 2.141738 3.410552 2.736070 7 H 3.410534 2.149439 2.459086 4.290278 3.794434 8 H 2.736075 2.144541 3.084247 3.794442 2.588923 9 C 3.148878 2.688144 3.212886 4.064423 3.465640 10 C 2.688153 2.912194 3.606251 3.516754 2.806536 11 H 3.212896 3.606250 4.461380 4.080690 2.945274 12 H 4.064433 3.516753 4.080682 5.049214 4.206196 13 H 3.465624 2.806517 2.945251 4.206164 4.058378 14 C 1.996710 2.688166 3.212903 2.464396 2.388941 15 H 2.464416 3.516774 4.080709 2.662353 2.566108 16 H 2.389002 2.806609 2.945343 2.566165 3.125455 6 7 8 9 10 6 C 0.000000 7 H 1.088770 0.000000 8 H 1.087352 1.813992 0.000000 9 C 1.996699 2.464415 2.388993 0.000000 10 C 2.688161 3.516777 2.806606 1.404284 0.000000 11 H 3.212899 4.080712 2.945341 2.141731 1.089656 12 H 2.464396 2.662359 2.566169 1.088770 2.149457 13 H 2.388928 2.566108 3.125444 1.087351 2.144541 14 C 3.148912 4.064454 3.465713 2.434892 1.404293 15 H 4.064451 5.049232 4.206243 3.410534 2.149444 16 H 3.465707 4.206237 4.058487 2.736061 2.144539 11 12 13 14 15 11 H 0.000000 12 H 2.459117 0.000000 13 H 3.084251 1.813987 0.000000 14 C 2.141740 3.410550 2.736052 0.000000 15 H 2.459095 4.290283 3.794420 1.088769 0.000000 16 H 3.084246 3.794425 2.588892 1.087352 1.813996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964845 1.217686 -0.255309 2 6 0 1.431483 0.000361 0.266592 3 1 0 1.825000 0.000465 1.282711 4 1 0 1.316561 2.145479 0.192930 5 1 0 0.819810 1.294660 -1.330192 6 6 0 0.965465 -1.217210 -0.255310 7 1 0 1.317683 -2.144800 0.192953 8 1 0 0.820538 -1.294263 -1.330202 9 6 0 -0.964839 -1.217683 0.255311 10 6 0 -1.431484 -0.000363 -0.266598 11 1 0 -1.825001 -0.000469 -1.282715 12 1 0 -1.316566 -2.145481 -0.192909 13 1 0 -0.819797 -1.294640 1.330193 14 6 0 -0.965471 1.217209 0.255310 15 1 0 -1.317678 2.144803 -0.192952 16 1 0 -0.820545 1.294251 1.330203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177332 4.0190617 2.4440445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2073912388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000005 -0.002829 0.000663 Ang= -0.33 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) = -234.556904840 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.001312710 -0.000203616 0.000735382 2 6 -0.001427633 -0.000001324 -0.000807881 3 1 0.000120318 0.000000382 0.000602175 4 1 -0.000281323 -0.000416309 0.000032750 5 1 -0.000138953 -0.000160168 -0.000507756 6 6 0.001307494 0.000200842 0.000737417 7 1 -0.000280330 0.000418075 0.000032180 8 1 -0.000135928 0.000160859 -0.000507390 9 6 -0.001313467 0.000203676 -0.000734926 10 6 0.001426703 -0.000001704 0.000809432 11 1 -0.000120093 -0.000000280 -0.000602805 12 1 0.000280889 0.000416768 -0.000033309 13 1 0.000139563 0.000160557 0.000508418 14 6 -0.001306415 -0.000198240 -0.000738489 15 1 0.000280888 -0.000418021 -0.000032010 16 1 0.000135578 -0.000161497 0.000506813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427633 RMS 0.000604835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855655 RMS 0.000268733 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03856 0.00490 0.00872 0.01044 0.01195 Eigenvalues --- 0.01539 0.02510 0.02617 0.03854 0.03975 Eigenvalues --- 0.04157 0.04308 0.05331 0.05410 0.05425 Eigenvalues --- 0.05603 0.05682 0.05845 0.06161 0.06825 Eigenvalues --- 0.06980 0.07274 0.08311 0.10883 0.11913 Eigenvalues --- 0.13762 0.14645 0.15269 0.37520 0.37938 Eigenvalues --- 0.37980 0.38168 0.38196 0.38299 0.38315 Eigenvalues --- 0.38518 0.38600 0.38672 0.38940 0.45585 Eigenvalues --- 0.49273 0.51556 Eigenvectors required to have negative eigenvalues: R4 R9 D2 D34 D38 1 0.56630 -0.56627 -0.11134 -0.11127 -0.11116 D16 D1 D41 D19 D33 1 -0.11111 -0.10804 -0.10803 -0.10802 -0.10802 RFO step: Lambda0=1.373287248D-11 Lambda=-1.32841732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574833 RMS(Int)= 0.00006881 Iteration 2 RMS(Cart)= 0.00004968 RMS(Int)= 0.00004948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65371 0.00085 0.00000 0.00503 0.00503 2.65874 R2 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R3 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R4 3.77324 -0.00027 0.00000 -0.04553 -0.04553 3.72771 R5 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R6 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R7 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77322 -0.00027 0.00000 -0.04551 -0.04551 3.72770 R10 2.65371 0.00086 0.00000 0.00503 0.00503 2.65874 R11 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R12 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 R13 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R14 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.06957 0.00001 0.00000 -0.00460 -0.00468 2.06489 A2 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A3 1.79876 0.00008 0.00000 0.00854 0.00856 1.80733 A4 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A5 1.77953 0.00009 0.00000 0.00648 0.00648 1.78601 A6 1.69498 0.00005 0.00000 0.00917 0.00918 1.70416 A7 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05362 A8 2.09810 0.00004 0.00000 -0.00381 -0.00394 2.09416 A9 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05361 A10 2.06953 0.00002 0.00000 -0.00456 -0.00464 2.06489 A11 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A12 1.79875 0.00008 0.00000 0.00857 0.00859 1.80734 A13 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A14 1.77956 0.00009 0.00000 0.00643 0.00643 1.78600 A15 1.69505 0.00005 0.00000 0.00910 0.00911 1.70415 A16 1.79877 0.00008 0.00000 0.00854 0.00856 1.80733 A17 1.77954 0.00009 0.00000 0.00646 0.00647 1.78601 A18 1.69498 0.00005 0.00000 0.00917 0.00918 1.70416 A19 2.06957 0.00001 0.00000 -0.00459 -0.00468 2.06489 A20 2.06357 -0.00007 0.00000 -0.00398 -0.00411 2.05946 A21 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A22 2.05612 -0.00006 0.00000 -0.00243 -0.00250 2.05362 A23 2.09809 0.00004 0.00000 -0.00380 -0.00393 2.09416 A24 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05361 A25 1.79874 0.00008 0.00000 0.00857 0.00859 1.80733 A26 1.77955 0.00009 0.00000 0.00644 0.00645 1.78600 A27 1.69505 0.00005 0.00000 0.00910 0.00911 1.70415 A28 2.06954 0.00002 0.00000 -0.00457 -0.00465 2.06489 A29 2.06355 -0.00007 0.00000 -0.00396 -0.00409 2.05946 A30 1.97116 -0.00009 0.00000 -0.00642 -0.00651 1.96464 D1 0.37144 0.00025 0.00000 0.02017 0.02013 0.39156 D2 3.10371 -0.00001 0.00000 -0.00358 -0.00360 3.10011 D3 2.86327 -0.00002 0.00000 -0.00622 -0.00619 2.85708 D4 -0.68764 -0.00028 0.00000 -0.02997 -0.02992 -0.71756 D5 -1.57687 0.00007 0.00000 0.00855 0.00854 -1.56833 D6 1.15541 -0.00019 0.00000 -0.01521 -0.01519 1.14022 D7 -0.94702 0.00012 0.00000 0.00348 0.00350 -0.94352 D8 -3.10145 0.00003 0.00000 0.00234 0.00234 -3.09910 D9 1.16872 0.00009 0.00000 0.00487 0.00489 1.17361 D10 -3.10148 0.00003 0.00000 0.00237 0.00237 -3.09911 D11 1.02728 -0.00006 0.00000 0.00123 0.00122 1.02849 D12 -0.98575 0.00000 0.00000 0.00376 0.00377 -0.98198 D13 1.16873 0.00009 0.00000 0.00486 0.00488 1.17361 D14 -0.98571 0.00000 0.00000 0.00372 0.00373 -0.98198 D15 -2.99873 0.00005 0.00000 0.00625 0.00628 -2.99245 D16 -3.10372 0.00001 0.00000 0.00359 0.00361 -3.10011 D17 0.68771 0.00027 0.00000 0.02989 0.02984 0.71756 D18 -1.15540 0.00019 0.00000 0.01519 0.01518 -1.14023 D19 -0.37144 -0.00024 0.00000 -0.02015 -0.02012 -0.39156 D20 -2.86320 0.00002 0.00000 0.00614 0.00611 -2.85708 D21 1.57687 -0.00007 0.00000 -0.00856 -0.00855 1.56832 D22 0.94702 -0.00012 0.00000 -0.00348 -0.00350 0.94352 D23 3.10149 -0.00003 0.00000 -0.00238 -0.00238 3.09911 D24 -1.16871 -0.00009 0.00000 -0.00487 -0.00489 -1.17360 D25 3.10145 -0.00003 0.00000 -0.00234 -0.00234 3.09911 D26 -1.02727 0.00006 0.00000 -0.00124 -0.00122 -1.02849 D27 0.98572 0.00000 0.00000 -0.00373 -0.00373 0.98198 D28 -1.16872 -0.00009 0.00000 -0.00486 -0.00489 -1.17360 D29 0.98575 0.00000 0.00000 -0.00376 -0.00377 0.98198 D30 2.99873 -0.00005 0.00000 -0.00625 -0.00628 2.99246 D31 1.57686 -0.00007 0.00000 -0.00854 -0.00854 1.56833 D32 -1.15542 0.00019 0.00000 0.01521 0.01520 -1.14022 D33 -0.37146 -0.00025 0.00000 -0.02014 -0.02010 -0.39156 D34 -3.10374 0.00001 0.00000 0.00361 0.00363 -3.10011 D35 -2.86328 0.00002 0.00000 0.00622 0.00620 -2.85708 D36 0.68763 0.00028 0.00000 0.02998 0.02993 0.71756 D37 1.15540 -0.00019 0.00000 -0.01519 -0.01518 1.14022 D38 3.10371 -0.00001 0.00000 -0.00358 -0.00360 3.10011 D39 -0.68771 -0.00027 0.00000 -0.02990 -0.02985 -0.71755 D40 -1.57688 0.00007 0.00000 0.00856 0.00855 -1.56832 D41 0.37143 0.00025 0.00000 0.02017 0.02013 0.39156 D42 2.86320 -0.00002 0.00000 -0.00615 -0.00612 2.85708 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022175 0.001800 NO RMS Displacement 0.005741 0.001200 NO Predicted change in Energy=-6.725267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952864 -1.219869 -0.247394 2 6 0 -1.429844 -0.002269 0.271683 3 1 0 -1.814417 -0.002908 1.292223 4 1 0 -1.308042 -2.147450 0.201174 5 1 0 -0.823024 -1.300006 -1.325179 6 6 0 -0.956716 1.216868 -0.247315 7 1 0 -1.314822 2.143291 0.201315 8 1 0 -0.827125 1.297484 -1.325095 9 6 0 0.952851 1.219880 0.247417 10 6 0 1.429831 0.002281 -0.271662 11 1 0 1.814403 0.002922 -1.292204 12 1 0 1.308026 2.147462 -0.201149 13 1 0 0.823010 1.300013 1.325202 14 6 0 0.956705 -1.216857 0.247334 15 1 0 1.314815 -2.143280 -0.201296 16 1 0 0.827116 -1.297474 1.325114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406947 0.000000 3 H 2.143289 1.090596 0.000000 4 H 1.089849 2.149793 2.458834 0.000000 5 H 1.088532 2.145301 3.084820 1.811948 0.000000 6 C 2.436740 1.406948 2.143288 3.412214 2.741225 7 H 3.412214 2.149793 2.458831 4.290747 3.798466 8 H 2.741225 2.145303 3.084821 3.798466 2.597493 9 C 3.135118 2.677961 3.200719 4.056191 3.460724 10 C 2.677961 2.910839 3.601514 3.512956 2.807347 11 H 3.200721 3.601514 4.455068 4.074793 2.941892 12 H 4.056191 3.512954 4.074789 5.044992 4.205930 13 H 3.460722 2.807346 2.941889 4.205927 4.061286 14 C 1.972618 2.677953 3.200716 2.448921 2.376372 15 H 2.448915 3.512946 4.074786 2.653560 2.558237 16 H 2.376370 2.807337 2.941883 2.558241 3.122022 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 H 1.088532 1.811951 0.000000 9 C 1.972616 2.448909 2.376369 0.000000 10 C 2.677950 3.512940 2.807333 1.406947 0.000000 11 H 3.200712 4.074780 2.941877 2.143289 1.090596 12 H 2.448917 2.653550 2.558238 1.089848 2.149793 13 H 2.376373 2.558235 3.122022 1.088532 2.145301 14 C 3.135104 4.056175 3.460707 2.436740 1.406948 15 H 4.056176 5.044975 4.205910 3.412214 2.149793 16 H 3.460709 4.205911 4.061271 2.741225 2.145303 11 12 13 14 15 11 H 0.000000 12 H 2.458835 0.000000 13 H 3.084820 1.811949 0.000000 14 C 2.143288 3.412215 2.741224 0.000000 15 H 2.458830 4.290747 3.798464 1.089849 0.000000 16 H 3.084820 3.798466 2.597490 1.088532 1.811951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953119 1.218240 -0.254356 2 6 0 1.431793 -0.000198 0.261183 3 1 0 1.823838 -0.000256 1.278876 4 1 0 1.313173 2.145192 0.191616 5 1 0 0.815519 1.298638 -1.331158 6 6 0 0.952773 -1.218500 -0.254359 7 1 0 1.312562 -2.145554 0.191613 8 1 0 0.815146 -1.298855 -1.331162 9 6 0 -0.953118 -1.218240 0.254358 10 6 0 -1.431792 0.000197 -0.261183 11 1 0 -1.823836 0.000254 -1.278878 12 1 0 -1.313169 -2.145194 -0.191613 13 1 0 -0.815517 -1.298634 1.331161 14 6 0 -0.952775 1.218500 0.254358 15 1 0 -1.312568 2.145553 -0.191615 16 1 0 -0.815149 1.298856 1.331160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155795 4.0607786 2.4562978 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5407953978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.001255 0.000198 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -234.556981068 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 0.000195213 -0.000157011 0.000019810 2 6 -0.000190237 0.000000806 0.000054413 3 1 0.000059537 -0.000000036 -0.000033649 4 1 0.000004765 0.000020036 -0.000027742 5 1 -0.000031286 -0.000029277 0.000018605 6 6 0.000193838 0.000157516 0.000020016 7 1 0.000004239 -0.000020105 -0.000028208 8 1 -0.000031666 0.000029238 0.000019059 9 6 -0.000195620 0.000157037 -0.000019897 10 6 0.000190680 -0.000000966 -0.000054549 11 1 -0.000059585 0.000000051 0.000033752 12 1 -0.000004580 -0.000020087 0.000027803 13 1 0.000031305 0.000029352 -0.000018702 14 6 -0.000193657 -0.000157448 -0.000019794 15 1 -0.000004565 0.000020132 0.000028129 16 1 0.000031618 -0.000029241 -0.000019046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195620 RMS 0.000085810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170409 RMS 0.000043204 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02509 0.02617 0.03852 0.03974 Eigenvalues --- 0.04155 0.04305 0.05330 0.05407 0.05425 Eigenvalues --- 0.05600 0.05679 0.05844 0.06162 0.06821 Eigenvalues --- 0.06977 0.07272 0.08312 0.10874 0.11892 Eigenvalues --- 0.13748 0.14636 0.15258 0.37517 0.37938 Eigenvalues --- 0.37980 0.38168 0.38196 0.38300 0.38315 Eigenvalues --- 0.38523 0.38600 0.38672 0.38939 0.45582 Eigenvalues --- 0.49273 0.51428 Eigenvectors required to have negative eigenvalues: R4 R9 D2 D34 D38 1 0.56665 -0.56664 -0.11063 -0.11057 -0.11046 D16 D1 D41 D19 D33 1 -0.11041 -0.10718 -0.10718 -0.10717 -0.10717 RFO step: Lambda0=5.222558497D-14 Lambda=-4.01852299D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133676 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R2 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R3 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R4 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72770 -0.00010 0.00000 -0.00958 -0.00958 3.71812 R10 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R11 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R12 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A2 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A3 1.80733 0.00000 0.00000 0.00143 0.00143 1.80876 A4 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A5 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A6 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A7 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A8 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A9 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05312 A10 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A11 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A12 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.80733 0.00000 0.00000 0.00143 0.00143 1.80876 A17 1.78601 0.00000 0.00000 0.00103 0.00103 1.78703 A18 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A19 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A20 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A21 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A22 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A23 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A24 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05312 A25 1.80733 -0.00001 0.00000 0.00142 0.00142 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A29 2.05946 -0.00001 0.00000 -0.00058 -0.00059 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 0.39156 0.00002 0.00000 0.00325 0.00325 0.39482 D2 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D3 2.85708 0.00000 0.00000 -0.00146 -0.00146 2.85562 D4 -0.71756 -0.00002 0.00000 -0.00550 -0.00550 -0.72306 D5 -1.56833 0.00002 0.00000 0.00149 0.00149 -1.56684 D6 1.14022 0.00000 0.00000 -0.00255 -0.00255 1.13767 D7 -0.94352 0.00003 0.00000 0.00067 0.00067 -0.94285 D8 -3.09910 0.00001 0.00000 0.00070 0.00070 -3.09840 D9 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D10 -3.09911 0.00001 0.00000 0.00071 0.00071 -3.09840 D11 1.02849 -0.00001 0.00000 0.00074 0.00074 1.02923 D12 -0.98198 0.00001 0.00000 0.00120 0.00120 -0.98078 D13 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D14 -0.98198 0.00001 0.00000 0.00120 0.00120 -0.98078 D15 -2.99245 0.00002 0.00000 0.00167 0.00167 -2.99078 D16 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 D17 0.71756 0.00002 0.00000 0.00550 0.00550 0.72306 D18 -1.14023 0.00000 0.00000 0.00256 0.00256 -1.13766 D19 -0.39156 -0.00002 0.00000 -0.00325 -0.00325 -0.39481 D20 -2.85708 0.00000 0.00000 0.00146 0.00146 -2.85562 D21 1.56832 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D22 0.94352 -0.00003 0.00000 -0.00068 -0.00068 0.94285 D23 3.09911 -0.00001 0.00000 -0.00071 -0.00071 3.09840 D24 -1.17360 -0.00002 0.00000 -0.00118 -0.00118 -1.17478 D25 3.09911 -0.00001 0.00000 -0.00071 -0.00071 3.09840 D26 -1.02849 0.00001 0.00000 -0.00074 -0.00074 -1.02923 D27 0.98198 -0.00001 0.00000 -0.00121 -0.00121 0.98078 D28 -1.17360 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D29 0.98198 -0.00001 0.00000 -0.00121 -0.00121 0.98078 D30 2.99246 -0.00002 0.00000 -0.00167 -0.00167 2.99078 D31 1.56833 -0.00002 0.00000 -0.00148 -0.00148 1.56684 D32 -1.14022 0.00000 0.00000 0.00256 0.00256 -1.13767 D33 -0.39156 -0.00002 0.00000 -0.00326 -0.00325 -0.39482 D34 -3.10011 0.00000 0.00000 0.00079 0.00079 -3.09932 D35 -2.85708 0.00000 0.00000 0.00147 0.00147 -2.85562 D36 0.71756 0.00002 0.00000 0.00551 0.00551 0.72306 D37 1.14022 0.00000 0.00000 -0.00256 -0.00256 1.13766 D38 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D39 -0.71755 -0.00002 0.00000 -0.00551 -0.00550 -0.72306 D40 -1.56832 0.00002 0.00000 0.00148 0.00148 -1.56684 D41 0.39156 0.00002 0.00000 0.00325 0.00325 0.39481 D42 2.85708 0.00000 0.00000 -0.00146 -0.00146 2.85562 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004731 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-2.009230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950361 -1.220127 -0.246930 2 6 0 -1.429354 -0.002266 0.271168 3 1 0 -1.813337 -0.002906 1.291870 4 1 0 -1.306745 -2.147338 0.201529 5 1 0 -0.822394 -1.301147 -1.324935 6 6 0 -0.954221 1.217139 -0.246851 7 1 0 -1.313534 2.143188 0.201671 8 1 0 -0.826506 1.298637 -1.324849 9 6 0 0.950349 1.220138 0.246951 10 6 0 1.429342 0.002277 -0.271147 11 1 0 1.813325 0.002917 -1.291849 12 1 0 1.306733 2.147348 -0.201508 13 1 0 0.822382 1.301157 1.324956 14 6 0 0.954209 -1.217128 0.246872 15 1 0 1.313522 -2.143177 -0.201651 16 1 0 0.826494 -1.298626 1.324870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 2.143422 1.090539 0.000000 4 H 1.089883 2.149701 2.458468 0.000000 5 H 1.088592 2.145469 3.084649 1.811278 0.000000 6 C 2.437269 1.407495 2.143420 3.412480 2.742518 7 H 3.412481 2.149702 2.458466 4.290531 3.799367 8 H 2.742521 2.145471 3.084650 3.799368 2.599786 9 C 3.132333 2.675414 3.197757 4.054186 3.459815 10 C 2.675414 2.909685 3.599724 3.511472 2.807079 11 H 3.197757 3.599724 4.452899 4.072912 2.940866 12 H 4.054186 3.511472 4.072911 5.043514 4.205638 13 H 3.459815 2.807079 2.940865 4.205637 4.061920 14 C 1.967546 2.675416 3.197760 2.445252 2.373595 15 H 2.445248 3.511471 4.072912 2.651107 2.555958 16 H 2.373591 2.807078 2.940865 2.555957 3.120946 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 1.967546 2.445249 2.373591 0.000000 10 C 2.675416 3.511471 2.807078 1.407496 0.000000 11 H 3.197759 4.072912 2.940865 2.143422 1.090539 12 H 2.445252 2.651108 2.555957 1.089883 2.149701 13 H 2.373595 2.555958 3.120946 1.088592 2.145469 14 C 3.132335 4.054187 3.459816 2.437269 1.407496 15 H 4.054187 5.043513 4.205637 3.412481 2.149702 16 H 3.459816 4.205637 4.061920 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 2.458468 0.000000 13 H 3.084649 1.811278 0.000000 14 C 2.143421 3.412480 2.742518 0.000000 15 H 2.458466 4.290531 3.799367 1.089883 0.000000 16 H 3.084650 3.799368 2.599786 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950345 1.218648 -0.254200 2 6 0 1.431388 0.000021 0.260183 3 1 0 1.823192 0.000025 1.277908 4 1 0 1.311613 2.145284 0.191531 5 1 0 0.814238 1.299904 -1.331189 6 6 0 0.950382 -1.218621 -0.254201 7 1 0 1.311674 -2.145247 0.191532 8 1 0 0.814272 -1.299883 -1.331189 9 6 0 -0.950345 -1.218648 0.254200 10 6 0 -1.431388 -0.000021 -0.260183 11 1 0 -1.823192 -0.000025 -1.277908 12 1 0 -1.311614 -2.145284 -0.191531 13 1 0 -0.814238 -1.299904 1.331190 14 6 0 -0.950382 1.218621 0.254200 15 1 0 -1.311673 2.145247 -0.191533 16 1 0 -0.814273 1.299883 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147766 4.0709081 2.4592546 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276725782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 -0.000077 Ang= 0.03 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) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000001176 -0.000024677 -0.000014286 2 6 -0.000016346 -0.000000316 0.000034559 3 1 0.000005133 -0.000000099 -0.000007479 4 1 0.000002419 0.000005984 0.000001100 5 1 -0.000004089 0.000000252 0.000007586 6 6 0.000002183 0.000025462 -0.000014016 7 1 0.000002170 -0.000006081 0.000000972 8 1 -0.000004463 -0.000000424 0.000007423 9 6 -0.000001008 0.000024571 0.000014209 10 6 0.000016162 0.000000266 -0.000034591 11 1 -0.000005163 0.000000104 0.000007566 12 1 -0.000002447 -0.000005966 -0.000001073 13 1 0.000004072 -0.000000243 -0.000007585 14 6 -0.000002069 -0.000025358 0.000013985 15 1 -0.000002171 0.000006124 -0.000000943 16 1 0.000004440 0.000000400 -0.000007427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034591 RMS 0.000011963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022605 RMS 0.000005467 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01538 0.02509 0.02617 0.03852 0.03973 Eigenvalues --- 0.04155 0.04305 0.05330 0.05407 0.05423 Eigenvalues --- 0.05599 0.05679 0.05843 0.06158 0.06820 Eigenvalues --- 0.06977 0.07271 0.08304 0.10872 0.11888 Eigenvalues --- 0.13745 0.14634 0.15255 0.37516 0.37938 Eigenvalues --- 0.37964 0.38168 0.38196 0.38299 0.38315 Eigenvalues --- 0.38514 0.38600 0.38672 0.38939 0.45581 Eigenvalues --- 0.49273 0.51440 Eigenvectors required to have negative eigenvalues: R4 R9 D2 D34 D38 1 0.56672 -0.56670 -0.11051 -0.11044 -0.11034 D16 D1 D41 D19 D33 1 -0.11028 -0.10703 -0.10703 -0.10702 -0.10702 RFO step: Lambda0=7.112366252D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002516 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 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D5 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D8 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D9 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D10 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D11 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D12 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D13 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D14 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D15 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D20 -2.85562 0.00000 0.00000 0.00003 0.00003 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D24 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D25 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D26 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D27 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D30 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D33 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39476 D34 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D35 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D36 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D37 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D42 2.85562 0.00000 0.00000 -0.00003 -0.00003 2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.427192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9644 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.6341 -DE/DX = 0.0 ! ! A4 A(4,1,5) 112.4945 -DE/DX = 0.0 ! ! A5 A(4,1,14) 102.3894 -DE/DX = 0.0 ! ! A6 A(5,1,14) 97.7503 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6355 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(2,6,7) 118.2538 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(2,6,9) 103.634 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3891 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.75 -DE/DX = 0.0 ! ! A16 A(6,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(6,9,12) 102.3894 -DE/DX = 0.0 ! ! A18 A(6,9,13) 97.7503 -DE/DX = 0.0 ! ! A19 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,13) 117.9644 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,11) 117.6355 -DE/DX = 0.0 ! ! A23 A(9,10,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(11,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,14,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3891 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.75 -DE/DX = 0.0 ! ! A28 A(10,14,15) 118.2538 -DE/DX = 0.0 ! ! A29 A(10,14,16) 117.9646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 22.6213 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.5782 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 163.6147 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -41.4284 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -89.7735 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.0211 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.5253 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 67.3099 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.5253 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 58.9704 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.1943 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 67.3098 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.1944 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -171.3592 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 41.4282 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -65.1834 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -163.6149 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 89.7735 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.0211 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.5254 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -67.3098 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -58.9704 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 171.3592 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 89.7734 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -65.1834 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -22.6213 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.5782 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -163.6147 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 41.4284 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 65.1834 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.5778 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -41.4282 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -89.7735 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 22.621 -DE/DX = 0.0 ! ! D42 D(11,10,14,16) 163.6149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950361 -1.220127 -0.246930 2 6 0 -1.429354 -0.002266 0.271168 3 1 0 -1.813337 -0.002906 1.291870 4 1 0 -1.306745 -2.147338 0.201529 5 1 0 -0.822394 -1.301147 -1.324935 6 6 0 -0.954221 1.217139 -0.246851 7 1 0 -1.313534 2.143188 0.201671 8 1 0 -0.826506 1.298637 -1.324849 9 6 0 0.950349 1.220138 0.246951 10 6 0 1.429342 0.002277 -0.271147 11 1 0 1.813325 0.002917 -1.291849 12 1 0 1.306733 2.147348 -0.201508 13 1 0 0.822382 1.301157 1.324956 14 6 0 0.954209 -1.217128 0.246872 15 1 0 1.313522 -2.143177 -0.201651 16 1 0 0.826494 -1.298626 1.324870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 2.143422 1.090539 0.000000 4 H 1.089883 2.149701 2.458468 0.000000 5 H 1.088592 2.145469 3.084649 1.811278 0.000000 6 C 2.437269 1.407495 2.143420 3.412480 2.742518 7 H 3.412481 2.149702 2.458466 4.290531 3.799367 8 H 2.742521 2.145471 3.084650 3.799368 2.599786 9 C 3.132333 2.675414 3.197757 4.054186 3.459815 10 C 2.675414 2.909685 3.599724 3.511472 2.807079 11 H 3.197757 3.599724 4.452899 4.072912 2.940866 12 H 4.054186 3.511472 4.072911 5.043514 4.205638 13 H 3.459815 2.807079 2.940865 4.205637 4.061920 14 C 1.967546 2.675416 3.197760 2.445252 2.373595 15 H 2.445248 3.511471 4.072912 2.651107 2.555958 16 H 2.373591 2.807078 2.940865 2.555957 3.120946 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 1.967546 2.445249 2.373591 0.000000 10 C 2.675416 3.511471 2.807078 1.407496 0.000000 11 H 3.197759 4.072912 2.940865 2.143422 1.090539 12 H 2.445252 2.651108 2.555957 1.089883 2.149701 13 H 2.373595 2.555958 3.120946 1.088592 2.145469 14 C 3.132335 4.054187 3.459816 2.437269 1.407496 15 H 4.054187 5.043513 4.205637 3.412481 2.149702 16 H 3.459816 4.205637 4.061920 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 2.458468 0.000000 13 H 3.084649 1.811278 0.000000 14 C 2.143421 3.412480 2.742518 0.000000 15 H 2.458466 4.290531 3.799367 1.089883 0.000000 16 H 3.084650 3.799368 2.599786 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950345 1.218648 -0.254200 2 6 0 1.431388 0.000021 0.260183 3 1 0 1.823192 0.000025 1.277908 4 1 0 1.311613 2.145284 0.191531 5 1 0 0.814238 1.299904 -1.331189 6 6 0 0.950382 -1.218621 -0.254201 7 1 0 1.311674 -2.145247 0.191532 8 1 0 0.814272 -1.299883 -1.331189 9 6 0 -0.950345 -1.218648 0.254200 10 6 0 -1.431388 -0.000021 -0.260183 11 1 0 -1.823192 -0.000025 -1.277908 12 1 0 -1.311614 -2.145284 -0.191531 13 1 0 -0.814238 -1.299904 1.331190 14 6 0 -0.950382 1.218621 0.254200 15 1 0 -1.311673 2.145247 -0.191533 16 1 0 -0.814273 1.299883 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147766 4.0709081 2.4592546 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.552865 -0.053272 0.359563 0.375396 -0.047609 2 C 0.552865 4.831592 0.377856 -0.028095 -0.033089 0.552866 3 H -0.053272 0.377856 0.616932 -0.007270 0.005619 -0.053272 4 H 0.359563 -0.028095 -0.007270 0.577363 -0.041723 0.005478 5 H 0.375396 -0.033089 0.005619 -0.041723 0.575624 -0.008052 6 C -0.047609 0.552866 -0.053272 0.005478 -0.008052 5.092113 7 H 0.005478 -0.028095 -0.007270 -0.000204 -0.000122 0.359563 8 H -0.008052 -0.033089 0.005619 -0.000122 0.004809 0.375396 9 C -0.021657 -0.040063 -0.001121 0.000565 -0.000150 0.148781 10 C -0.040063 -0.055274 -0.000547 0.002172 -0.007663 -0.040062 11 H -0.001121 -0.000547 0.000027 -0.000048 0.001524 -0.001121 12 H 0.000565 0.002172 -0.000048 -0.000002 -0.000044 -0.009392 13 H -0.000150 -0.007663 0.001524 -0.000044 0.000066 -0.023416 14 C 0.148781 -0.040062 -0.001121 -0.009392 -0.023416 -0.021657 15 H -0.009392 0.002172 -0.000048 -0.000788 -0.002091 0.000565 16 H -0.023416 -0.007663 0.001524 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 -0.040063 -0.001121 0.000565 2 C -0.028095 -0.033089 -0.040063 -0.055274 -0.000547 0.002172 3 H -0.007270 0.005619 -0.001121 -0.000547 0.000027 -0.000048 4 H -0.000204 -0.000122 0.000565 0.002172 -0.000048 -0.000002 5 H -0.000122 0.004809 -0.000150 -0.007663 0.001524 -0.000044 6 C 0.359563 0.375396 0.148781 -0.040062 -0.001121 -0.009392 7 H 0.577363 -0.041723 -0.009392 0.002172 -0.000048 -0.000788 8 H -0.041723 0.575623 -0.023416 -0.007663 0.001524 -0.002091 9 C -0.009392 -0.023416 5.092115 0.552866 -0.053272 0.359563 10 C 0.002172 -0.007663 0.552866 4.831591 0.377856 -0.028095 11 H -0.000048 0.001524 -0.053272 0.377856 0.616932 -0.007270 12 H -0.000788 -0.002091 0.359563 -0.028095 -0.007270 0.577363 13 H -0.002091 0.002412 0.375396 -0.033089 0.005619 -0.041723 14 C 0.000565 -0.000150 -0.047609 0.552866 -0.053272 0.005478 15 H -0.000002 -0.000044 0.005478 -0.028095 -0.007270 -0.000204 16 H -0.000044 0.000066 -0.008052 -0.033089 0.005619 -0.000122 13 14 15 16 1 C -0.000150 0.148781 -0.009392 -0.023416 2 C -0.007663 -0.040062 0.002172 -0.007663 3 H 0.001524 -0.001121 -0.000048 0.001524 4 H -0.000044 -0.009392 -0.000788 -0.002091 5 H 0.000066 -0.023416 -0.002091 0.002412 6 C -0.023416 -0.021657 0.000565 -0.000150 7 H -0.002091 0.000565 -0.000002 -0.000044 8 H 0.002412 -0.000150 -0.000044 0.000066 9 C 0.375396 -0.047609 0.005478 -0.008052 10 C -0.033089 0.552866 -0.028095 -0.033089 11 H 0.005619 -0.053272 -0.007270 0.005619 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575624 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092113 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 C -0.045885 3 H 0.114868 4 H 0.144637 5 H 0.150900 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330030 10 C -0.045884 11 H 0.114868 12 H 0.144637 13 H 0.150900 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068983 6 C -0.034491 9 C -0.034492 10 C 0.068984 14 C -0.034491 Electronic spatial extent (au): = 571.0627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0146 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0006 XXXZ= 10.2054 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276725782D+02 E-N=-1.003390492412D+03 KE= 2.321956826412D+02 1\1\GINC-CH-MACTEACH02\FTS\RB3LYP\6-31G(d)\C6H10\LX1311\27-Nov-2013\0\ \# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tchec k geom=connectivity\\Title Card Required\\0,1\C,-0.950360843,-1.220126 9998,-0.2469301665\C,-1.4293535056,-0.0022658926,0.2711683306\H,-1.813 3367506,-0.0029059178,1.2918696123\H,-1.3067446141,-2.14733772,0.20152 94014\H,-0.8223938827,-1.3011466761,-1.3249346464\C,-0.9542208126,1.21 71391085,-0.2468509112\H,-1.3135344573,2.1431881788,0.2016711331\H,-0. 8265059362,1.2986365004,-1.3248490469\C,0.9503489727,1.2201377524,0.24 69514319\C,1.429341836,0.0022768171,-0.2711472893\H,1.8133251075,0.002 9171128,-1.291848631\H,1.3067330198,2.1473484325,-0.2015079883\H,0.822 3817831,1.3011572655,1.3249558956\C,0.9542089678,-1.2171283389,0.24687 16156\H,1.3135223374,-2.1431774649,-0.20165065\H,0.8264944476,-1.29862 58279,1.324869799\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.556983\R MSD=7.555e-09\RMSF=1.196e-05\Dipole=0.0000021,0.,-0.0000004\Quadrupole =-3.2150261,1.922271,1.2927551,-0.0080907,-1.2075431,-0.0018911\PG=C01 [X(C6H10)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 9 minutes 18.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 22:27:45 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "lx-chair-ts-hf3-21g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.950360843,-1.2201269998,-0.2469301665 C,0,-1.4293535056,-0.0022658926,0.2711683306 H,0,-1.8133367506,-0.0029059178,1.2918696123 H,0,-1.3067446141,-2.14733772,0.2015294014 H,0,-0.8223938827,-1.3011466761,-1.3249346464 C,0,-0.9542208126,1.2171391085,-0.2468509112 H,0,-1.3135344573,2.1431881788,0.2016711331 H,0,-0.8265059362,1.2986365004,-1.3248490469 C,0,0.9503489727,1.2201377524,0.2469514319 C,0,1.429341836,0.0022768171,-0.2711472893 H,0,1.8133251075,0.0029171128,-1.291848631 H,0,1.3067330198,2.1473484325,-0.2015079883 H,0,0.8223817831,1.3011572655,1.3249558956 C,0,0.9542089678,-1.2171283389,0.2468716156 H,0,1.3135223374,-2.1431774649,-0.20165065 H,0,0.8264944476,-1.2986258279,1.324869799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.4075 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.9644 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 103.6341 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 112.4945 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 102.3894 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 97.7503 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6355 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.9524 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 118.2538 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 117.9646 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 103.634 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 102.3891 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 97.75 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 103.6341 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 102.3894 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 97.7503 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 117.9644 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 112.4945 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 117.6355 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 119.9524 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.3891 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 97.75 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 118.2538 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 117.9646 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 22.6213 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 177.5782 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 163.6147 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -41.4284 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -89.7735 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 65.1834 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -54.0211 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -177.5253 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 67.3099 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) -177.5253 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 58.9704 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -56.1943 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 67.3098 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -56.1944 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -171.3592 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.5779 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 41.4282 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -65.1834 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -22.621 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -163.6149 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 89.7735 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 54.0211 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 177.5254 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -67.3098 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 177.5253 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -58.9704 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 56.1944 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -67.3099 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 56.1943 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 171.3592 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 89.7734 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -65.1834 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) -22.6213 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -177.5782 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -163.6147 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 41.4284 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 65.1834 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.5778 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -41.4282 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -89.7735 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 22.621 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) 163.6149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950361 -1.220127 -0.246930 2 6 0 -1.429354 -0.002266 0.271168 3 1 0 -1.813337 -0.002906 1.291870 4 1 0 -1.306745 -2.147338 0.201529 5 1 0 -0.822394 -1.301147 -1.324935 6 6 0 -0.954221 1.217139 -0.246851 7 1 0 -1.313534 2.143188 0.201671 8 1 0 -0.826506 1.298637 -1.324849 9 6 0 0.950349 1.220138 0.246951 10 6 0 1.429342 0.002277 -0.271147 11 1 0 1.813325 0.002917 -1.291849 12 1 0 1.306733 2.147348 -0.201508 13 1 0 0.822382 1.301157 1.324956 14 6 0 0.954209 -1.217128 0.246872 15 1 0 1.313522 -2.143177 -0.201651 16 1 0 0.826494 -1.298626 1.324870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 2.143422 1.090539 0.000000 4 H 1.089883 2.149701 2.458468 0.000000 5 H 1.088592 2.145469 3.084649 1.811278 0.000000 6 C 2.437269 1.407495 2.143420 3.412480 2.742518 7 H 3.412481 2.149702 2.458466 4.290531 3.799367 8 H 2.742521 2.145471 3.084650 3.799368 2.599786 9 C 3.132333 2.675414 3.197757 4.054186 3.459815 10 C 2.675414 2.909685 3.599724 3.511472 2.807079 11 H 3.197757 3.599724 4.452899 4.072912 2.940866 12 H 4.054186 3.511472 4.072911 5.043514 4.205638 13 H 3.459815 2.807079 2.940865 4.205637 4.061920 14 C 1.967546 2.675416 3.197760 2.445252 2.373595 15 H 2.445248 3.511471 4.072912 2.651107 2.555958 16 H 2.373591 2.807078 2.940865 2.555957 3.120946 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811278 0.000000 9 C 1.967546 2.445249 2.373591 0.000000 10 C 2.675416 3.511471 2.807078 1.407496 0.000000 11 H 3.197759 4.072912 2.940865 2.143422 1.090539 12 H 2.445252 2.651108 2.555957 1.089883 2.149701 13 H 2.373595 2.555958 3.120946 1.088592 2.145469 14 C 3.132335 4.054187 3.459816 2.437269 1.407496 15 H 4.054187 5.043513 4.205637 3.412481 2.149702 16 H 3.459816 4.205637 4.061920 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 2.458468 0.000000 13 H 3.084649 1.811278 0.000000 14 C 2.143421 3.412480 2.742518 0.000000 15 H 2.458466 4.290531 3.799367 1.089883 0.000000 16 H 3.084650 3.799368 2.599786 1.088592 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950345 1.218648 -0.254200 2 6 0 1.431388 0.000021 0.260183 3 1 0 1.823192 0.000025 1.277908 4 1 0 1.311613 2.145284 0.191531 5 1 0 0.814238 1.299904 -1.331189 6 6 0 0.950382 -1.218621 -0.254201 7 1 0 1.311674 -2.145247 0.191532 8 1 0 0.814272 -1.299883 -1.331189 9 6 0 -0.950345 -1.218648 0.254200 10 6 0 -1.431388 -0.000021 -0.260183 11 1 0 -1.823192 -0.000025 -1.277908 12 1 0 -1.311614 -2.145284 -0.191531 13 1 0 -0.814238 -1.299904 1.331190 14 6 0 -0.950382 1.218621 0.254200 15 1 0 -1.311673 2.145247 -0.191533 16 1 0 -0.814273 1.299883 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147766 4.0709081 2.4592546 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276725782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-chair-ts-hf3-21g.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) = -234.556983030 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.552865 -0.053272 0.359563 0.375396 -0.047609 2 C 0.552865 4.831592 0.377856 -0.028095 -0.033089 0.552866 3 H -0.053272 0.377856 0.616932 -0.007270 0.005619 -0.053272 4 H 0.359563 -0.028095 -0.007270 0.577363 -0.041723 0.005478 5 H 0.375396 -0.033089 0.005619 -0.041723 0.575624 -0.008052 6 C -0.047609 0.552866 -0.053272 0.005478 -0.008052 5.092113 7 H 0.005478 -0.028095 -0.007270 -0.000204 -0.000122 0.359563 8 H -0.008052 -0.033089 0.005619 -0.000122 0.004809 0.375396 9 C -0.021657 -0.040063 -0.001121 0.000565 -0.000150 0.148781 10 C -0.040063 -0.055274 -0.000547 0.002172 -0.007663 -0.040062 11 H -0.001121 -0.000547 0.000027 -0.000048 0.001524 -0.001121 12 H 0.000565 0.002172 -0.000048 -0.000002 -0.000044 -0.009392 13 H -0.000150 -0.007663 0.001524 -0.000044 0.000066 -0.023416 14 C 0.148781 -0.040062 -0.001121 -0.009392 -0.023416 -0.021657 15 H -0.009392 0.002172 -0.000048 -0.000788 -0.002091 0.000565 16 H -0.023416 -0.007663 0.001524 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 -0.040063 -0.001121 0.000565 2 C -0.028095 -0.033089 -0.040063 -0.055274 -0.000547 0.002172 3 H -0.007270 0.005619 -0.001121 -0.000547 0.000027 -0.000048 4 H -0.000204 -0.000122 0.000565 0.002172 -0.000048 -0.000002 5 H -0.000122 0.004809 -0.000150 -0.007663 0.001524 -0.000044 6 C 0.359563 0.375396 0.148781 -0.040062 -0.001121 -0.009392 7 H 0.577363 -0.041723 -0.009392 0.002172 -0.000048 -0.000788 8 H -0.041723 0.575623 -0.023416 -0.007663 0.001524 -0.002091 9 C -0.009392 -0.023416 5.092115 0.552866 -0.053272 0.359563 10 C 0.002172 -0.007663 0.552866 4.831592 0.377856 -0.028095 11 H -0.000048 0.001524 -0.053272 0.377856 0.616932 -0.007270 12 H -0.000788 -0.002091 0.359563 -0.028095 -0.007270 0.577363 13 H -0.002091 0.002412 0.375396 -0.033089 0.005619 -0.041723 14 C 0.000565 -0.000150 -0.047609 0.552866 -0.053272 0.005478 15 H -0.000002 -0.000044 0.005478 -0.028095 -0.007270 -0.000204 16 H -0.000044 0.000066 -0.008052 -0.033089 0.005619 -0.000122 13 14 15 16 1 C -0.000150 0.148781 -0.009392 -0.023416 2 C -0.007663 -0.040062 0.002172 -0.007663 3 H 0.001524 -0.001121 -0.000048 0.001524 4 H -0.000044 -0.009392 -0.000788 -0.002091 5 H 0.000066 -0.023416 -0.002091 0.002412 6 C -0.023416 -0.021657 0.000565 -0.000150 7 H -0.002091 0.000565 -0.000002 -0.000044 8 H 0.002412 -0.000150 -0.000044 0.000066 9 C 0.375396 -0.047609 0.005478 -0.008052 10 C -0.033089 0.552866 -0.028095 -0.033089 11 H 0.005619 -0.053272 -0.007270 0.005619 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575624 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092113 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330030 2 C -0.045884 3 H 0.114868 4 H 0.144637 5 H 0.150900 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330030 10 C -0.045884 11 H 0.114868 12 H 0.144637 13 H 0.150900 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068984 6 C -0.034491 9 C -0.034492 10 C 0.068984 14 C -0.034491 APT charges: 1 1 C 0.126311 2 C -0.199719 3 H 0.009248 4 H -0.001757 5 H -0.029319 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 C -0.199719 11 H 0.009248 12 H -0.001757 13 H -0.029319 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 2 C -0.190470 6 C 0.095235 9 C 0.095235 10 C -0.190470 14 C 0.095235 Electronic spatial extent (au): = 571.0627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0146 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0006 XXXZ= 10.2054 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276725782D+02 E-N=-1.003390492660D+03 KE= 2.321956827088D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5417 -0.0003 -0.0002 -0.0001 21.9491 27.2868 Low frequencies --- 39.7420 194.5207 267.9556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403912 1.9449287 0.4004786 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5417 194.5207 267.9225 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 12 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 13 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6199 387.7267 439.3764 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 3 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 11 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9951 518.3576 780.3132 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 2 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 4 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 10 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 12 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 13 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4948 828.5338 882.7139 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3945 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 4 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 7 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5688 988.7872 990.0049 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 2 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 3 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 4 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 7 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 8 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 9 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 10 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 11 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 12 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 13 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 14 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 15 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 16 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1477 1036.7441 1053.3964 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 4 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 5 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 6 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 7 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 8 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 9 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 11 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 12 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 13 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 16 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0505 1127.1717 1127.5240 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 2 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 3 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 4 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 5 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 6 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 7 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 8 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 9 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 11 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 13 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 16 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8314 1260.0141 1271.6600 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 4 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 12 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 13 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1172 1301.6507 1439.5454 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 4 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 12 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 13 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5581 1549.5201 1550.5119 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 3 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 4 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 5 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 6 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 11 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0684 1609.5382 3127.8587 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 5 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 7 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 12 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 13 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.8993 3132.0614 3132.6024 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3030 52.7666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 4 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 5 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 6 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 11 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 12 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 13 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 14 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6684 3144.9458 3196.3836 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8139 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 4 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 12 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7008 3200.5130 3202.7405 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 4 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 5 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.11 -0.30 0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 12 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 13 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.30 -0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74098 443.32644 733.85699 X 0.99990 -0.00001 0.01409 Y 0.00001 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883402D-52 -52.053841 -119.858399 Total V=0 0.193276D+14 13.286177 30.592554 Vib (Bot) 0.234130D-64 -64.630542 -148.817323 Vib (Bot) 1 0.102718D+01 0.011647 0.026817 Vib (Bot) 2 0.722095D+00 -0.141406 -0.325598 Vib (Bot) 3 0.482821D+00 -0.316214 -0.728109 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404899 -0.932314 Vib (Bot) 6 0.341359D+00 -0.466789 -1.074820 Vib (Bot) 7 0.311863D+00 -0.506035 -1.165190 Vib (V=0) 0.512244D+01 0.709477 1.633630 Vib (V=0) 1 0.164241D+01 0.215481 0.496164 Vib (V=0) 2 0.137831D+01 0.139346 0.320855 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001126 -0.000024635 -0.000014257 2 6 -0.000016275 -0.000000311 0.000034554 3 1 0.000005138 -0.000000100 -0.000007499 4 1 0.000002425 0.000005990 0.000001090 5 1 -0.000004082 0.000000248 0.000007581 6 6 0.000002134 0.000025420 -0.000013988 7 1 0.000002177 -0.000006089 0.000000961 8 1 -0.000004456 -0.000000420 0.000007419 9 6 -0.000001061 0.000024632 0.000014224 10 6 0.000016232 0.000000272 -0.000034591 11 1 -0.000005152 0.000000103 0.000007540 12 1 -0.000002443 -0.000005970 -0.000001077 13 1 0.000004079 -0.000000249 -0.000007585 14 6 -0.000002123 -0.000025421 0.000014001 15 1 -0.000002167 0.000006125 -0.000000948 16 1 0.000004446 0.000000405 -0.000007425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034591 RMS 0.000011963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022555 RMS 0.000005468 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R4 R10 R1 R14 1 -0.56421 0.56421 0.11339 -0.11339 -0.11339 R6 D38 D16 D2 D34 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002536 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 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A9 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A24 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D5 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D6 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D8 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D9 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D10 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D11 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D12 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D13 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D14 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D15 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72301 D18 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D20 -2.85562 0.00000 0.00000 0.00003 0.00003 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D27 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D32 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D33 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39475 D34 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D35 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D36 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D37 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D42 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.748365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9644 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.6341 -DE/DX = 0.0 ! ! A4 A(4,1,5) 112.4945 -DE/DX = 0.0 ! ! A5 A(4,1,14) 102.3894 -DE/DX = 0.0 ! ! A6 A(5,1,14) 97.7503 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6355 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9524 -DE/DX = 0.0 ! ! A9 A(3,2,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(2,6,7) 118.2538 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(2,6,9) 103.634 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3891 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.75 -DE/DX = 0.0 ! ! A16 A(6,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(6,9,12) 102.3894 -DE/DX = 0.0 ! ! A18 A(6,9,13) 97.7503 -DE/DX = 0.0 ! ! A19 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,13) 117.9644 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,11) 117.6355 -DE/DX = 0.0 ! ! A23 A(9,10,14) 119.9524 -DE/DX = 0.0 ! ! A24 A(11,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,14,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3891 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.75 -DE/DX = 0.0 ! ! A28 A(10,14,15) 118.2538 -DE/DX = 0.0 ! ! A29 A(10,14,16) 117.9646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 22.6213 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.5782 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 163.6147 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -41.4284 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -89.7735 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.0211 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.5253 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 67.3099 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.5253 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 58.9704 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.1943 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 67.3098 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.1944 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -171.3592 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 41.4282 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -65.1834 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -163.6149 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 89.7735 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.0211 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.5254 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -67.3098 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.5253 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -58.9704 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.1944 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.1943 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 171.3592 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 89.7734 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -65.1834 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -22.6213 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.5782 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -163.6147 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 41.4284 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 65.1834 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.5778 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -41.4282 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -89.7735 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 22.621 -DE/DX = 0.0 ! ! 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 22:29:25 2013.