Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Diels Alder/Diels Alder TS/Gau-2482.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Diels Alder/Diels Alder 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= 2507. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %NoSave %chk=TC_DA_optfreq_berny_b3lyp_631g.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 -1.30704 -0.69644 0.28455 C -1.30696 0.69658 0.28454 H -1.84761 -1.20748 1.06366 H -1.84746 1.20769 1.06366 C 1.5327 0.69133 0.22809 H 2.0513 1.21786 -0.55292 H 1.45655 1.22171 1.15757 C 1.53262 -0.69147 0.22809 H 2.05116 -1.21805 -0.55292 H 1.45646 -1.22184 1.15758 C -0.4205 -1.41525 -0.48623 H -0.36445 -2.48414 -0.37174 H -0.12738 -1.06166 -1.45495 C -0.42034 1.41527 -0.48624 H -0.12726 1.06163 -1.45495 H -0.36417 2.48416 -0.37179 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0772 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3772 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0772 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3772 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0752 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0729 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.202 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0752 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0729 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.202 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0721 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0721 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0765 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3225 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.459 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 118.6995 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.323 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.4584 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 118.6992 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 114.9243 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.3222 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 91.7858 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.627 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 93.1854 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 109.1912 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.321 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.628 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.1924 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.9238 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 91.785 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 93.1866 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 102.5828 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 119.488 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 120.6353 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 104.2229 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 86.6865 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1648 calculate D2E/DX2 analytically ! ! A25 A(2,14,5) 102.5844 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 120.6346 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 119.489 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 86.6869 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 104.2225 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.1636 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0016 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 165.756 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -165.755 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) 57.8975 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 172.4439 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -35.7354 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) -107.8071 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 6.7393 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 158.5601 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,5) -57.898 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 35.7363 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -172.4455 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,5) 107.8044 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -158.5613 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) -6.7431 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0006 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 151.0987 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -103.494 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -151.1018 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -0.0025 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 105.4049 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 103.4937 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -105.407 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) 0.0003 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) 171.8984 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 51.2309 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -62.8686 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,2) -73.0134 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 166.3191 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 52.2196 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,2) 49.9171 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -70.7504 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.1502 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -49.9172 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.1486 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 70.7508 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) -171.897 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) 62.8717 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -51.229 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) 73.0154 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -52.216 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -166.3166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307038 -0.696444 0.284549 2 6 0 -1.306962 0.696581 0.284544 3 1 0 -1.847612 -1.207477 1.063656 4 1 0 -1.847457 1.207688 1.063661 5 6 0 1.532695 0.691328 0.228085 6 1 0 2.051300 1.217864 -0.552916 7 1 0 1.456552 1.221713 1.157570 8 6 0 1.532618 -0.691465 0.228094 9 1 0 2.051163 -1.218049 -0.552916 10 1 0 1.456457 -1.221844 1.157576 11 6 0 -0.420502 -1.415249 -0.486234 12 1 0 -0.364453 -2.484143 -0.371739 13 1 0 -0.127375 -1.061661 -1.454954 14 6 0 -0.420336 1.415269 -0.486237 15 1 0 -0.127258 1.061630 -1.454953 16 1 0 -0.364169 2.484162 -0.371788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393025 0.000000 3 H 1.077211 2.127147 0.000000 4 H 2.127155 1.077213 2.415165 0.000000 5 C 3.161200 2.840223 3.966121 3.519978 0.000000 6 H 3.955295 3.500143 4.867967 4.220632 1.075246 7 H 3.475474 2.945326 4.102107 3.305373 1.072869 8 C 2.840221 3.161182 3.519998 3.966089 1.382793 9 H 3.500133 3.955269 4.220647 4.867932 2.127085 10 H 2.945357 3.475489 3.305435 4.102108 2.128378 11 C 1.377219 2.416555 2.117067 3.364249 2.960219 12 H 2.124864 3.381721 2.426931 4.229573 3.747342 13 H 2.133274 2.740200 3.053502 3.801585 2.943030 14 C 2.416544 1.377215 3.364236 2.117061 2.201971 15 H 2.740177 2.133263 3.801560 3.053495 2.392736 16 H 3.381721 2.124871 4.229575 2.426941 2.678095 6 7 8 9 10 6 H 0.000000 7 H 1.810940 0.000000 8 C 2.127098 2.128371 0.000000 9 H 2.435913 3.038382 1.075247 0.000000 10 H 3.038387 2.443557 1.072865 1.810931 0.000000 11 C 3.612137 3.630288 2.202000 2.480416 2.502497 12 H 4.424200 4.403205 2.678129 2.733317 2.692195 13 H 3.279715 3.814171 2.392754 2.363082 3.059329 14 C 2.480403 2.502454 2.960173 3.612079 3.630267 15 H 2.363090 3.059307 2.942988 3.279653 3.814147 16 H 2.733278 2.692162 3.747301 4.424139 4.403194 11 12 13 14 15 11 C 0.000000 12 H 1.076469 0.000000 13 H 1.072085 1.803612 0.000000 14 C 2.830518 3.901493 2.675709 0.000000 15 H 2.675694 3.715120 2.123291 1.072085 0.000000 16 H 3.901497 4.968305 3.715129 1.076469 1.803599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307038 -0.696444 -0.284549 2 6 0 1.306962 0.696581 -0.284544 3 1 0 1.847612 -1.207477 -1.063656 4 1 0 1.847457 1.207688 -1.063661 5 6 0 -1.532695 0.691328 -0.228085 6 1 0 -2.051300 1.217864 0.552916 7 1 0 -1.456552 1.221713 -1.157570 8 6 0 -1.532618 -0.691465 -0.228094 9 1 0 -2.051163 -1.218049 0.552916 10 1 0 -1.456457 -1.221844 -1.157576 11 6 0 0.420502 -1.415249 0.486234 12 1 0 0.364453 -2.484143 0.371739 13 1 0 0.127375 -1.061661 1.454954 14 6 0 0.420336 1.415269 0.486237 15 1 0 0.127258 1.061630 1.454953 16 1 0 0.364169 2.484162 0.371788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410536 3.5970911 2.3357122 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 226.9145667461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543214576 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0091 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= 1.27D-01 1.61D-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= 1.92D-02 4.07D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-04 2.01D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.71D-07 6.98D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-10 2.16D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.77D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 249 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 -- -10.18180 -10.18178 -10.17819 -10.17759 -10.17003 Alpha occ. eigenvalues -- -10.16947 -0.80559 -0.74270 -0.71363 -0.61942 Alpha occ. eigenvalues -- -0.57878 -0.51587 -0.48886 -0.46238 -0.42238 Alpha occ. eigenvalues -- -0.40234 -0.39998 -0.36299 -0.35132 -0.33942 Alpha occ. eigenvalues -- -0.33727 -0.22425 -0.21734 Alpha virt. eigenvalues -- -0.00090 0.02136 0.09861 0.11343 0.13373 Alpha virt. eigenvalues -- 0.14642 0.15032 0.15538 0.17782 0.20807 Alpha virt. eigenvalues -- 0.20986 0.24360 0.25586 0.29564 0.32547 Alpha virt. eigenvalues -- 0.36934 0.43364 0.46867 0.50397 0.51992 Alpha virt. eigenvalues -- 0.55684 0.57659 0.58235 0.61570 0.63206 Alpha virt. eigenvalues -- 0.64362 0.66156 0.68331 0.68652 0.74238 Alpha virt. eigenvalues -- 0.75537 0.82273 0.85700 0.86957 0.87025 Alpha virt. eigenvalues -- 0.87577 0.89233 0.90059 0.94700 0.96617 Alpha virt. eigenvalues -- 0.97097 0.99962 1.00929 1.06363 1.08090 Alpha virt. eigenvalues -- 1.13563 1.16530 1.24679 1.29959 1.39846 Alpha virt. eigenvalues -- 1.40021 1.49455 1.53809 1.62082 1.62269 Alpha virt. eigenvalues -- 1.74787 1.78843 1.81442 1.94755 1.94778 Alpha virt. eigenvalues -- 1.98424 1.99444 2.02394 2.06087 2.06471 Alpha virt. eigenvalues -- 2.10221 2.15718 2.20706 2.21454 2.26137 Alpha virt. eigenvalues -- 2.28739 2.29501 2.44744 2.54612 2.59375 Alpha virt. eigenvalues -- 2.61289 2.62925 2.68549 2.70837 2.88231 Alpha virt. eigenvalues -- 3.07239 4.13505 4.24706 4.28665 4.30062 Alpha virt. eigenvalues -- 4.44031 4.54922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785376 0.566734 0.372054 -0.046638 -0.026469 0.000714 2 C 0.566734 4.785375 -0.046638 0.372054 -0.016074 0.000359 3 H 0.372054 -0.046638 0.619940 -0.008687 -0.000121 0.000008 4 H -0.046638 0.372054 -0.008687 0.619941 0.000817 -0.000061 5 C -0.026469 -0.016074 -0.000121 0.000817 5.027256 0.377952 6 H 0.000714 0.000359 0.000008 -0.000061 0.377952 0.571109 7 H 0.000569 -0.002930 -0.000005 0.000489 0.384259 -0.042650 8 C -0.016072 -0.026471 0.000817 -0.000121 0.555458 -0.038629 9 H 0.000359 0.000714 -0.000061 0.000008 -0.038630 -0.008918 10 H -0.002930 0.000569 0.000489 -0.000005 -0.035036 0.005129 11 C 0.554386 -0.043928 -0.062088 0.007187 -0.017053 0.001093 12 H -0.027599 0.006038 -0.007842 -0.000173 0.001203 -0.000036 13 H -0.029273 -0.014408 0.005764 -0.000022 -0.007281 0.000568 14 C -0.043928 0.554389 0.007187 -0.062089 0.115138 -0.010668 15 H -0.014409 -0.029272 -0.000022 0.005764 -0.016271 -0.003236 16 H 0.006039 -0.027598 -0.000173 -0.007842 -0.006338 0.000468 7 8 9 10 11 12 1 C 0.000569 -0.016072 0.000359 -0.002930 0.554386 -0.027599 2 C -0.002930 -0.026471 0.000714 0.000569 -0.043928 0.006038 3 H -0.000005 0.000817 -0.000061 0.000489 -0.062088 -0.007842 4 H 0.000489 -0.000121 0.000008 -0.000005 0.007187 -0.000173 5 C 0.384259 0.555458 -0.038630 -0.035036 -0.017053 0.001203 6 H -0.042650 -0.038629 -0.008918 0.005129 0.001093 -0.000036 7 H 0.553710 -0.035037 0.005130 -0.008579 0.000829 -0.000032 8 C -0.035037 5.027253 0.377951 0.384260 0.115137 -0.006338 9 H 0.005130 0.377951 0.571115 -0.042651 -0.010668 0.000468 10 H -0.008579 0.384260 -0.042651 0.553707 -0.009229 -0.000988 11 C 0.000829 0.115137 -0.010668 -0.009229 5.094318 0.363573 12 H -0.000032 -0.006338 0.000468 -0.000988 0.363573 0.574974 13 H -0.000004 -0.016269 -0.003236 0.001251 0.372002 -0.043892 14 C -0.009230 -0.017054 0.001093 0.000829 -0.033116 0.000473 15 H 0.001251 -0.007282 0.000568 -0.000004 0.006285 -0.000089 16 H -0.000988 0.001203 -0.000036 -0.000032 0.000473 -0.000010 13 14 15 16 1 C -0.029273 -0.043928 -0.014409 0.006039 2 C -0.014408 0.554389 -0.029272 -0.027598 3 H 0.005764 0.007187 -0.000022 -0.000173 4 H -0.000022 -0.062089 0.005764 -0.007842 5 C -0.007281 0.115138 -0.016271 -0.006338 6 H 0.000568 -0.010668 -0.003236 0.000468 7 H -0.000004 -0.009230 0.001251 -0.000988 8 C -0.016269 -0.017054 -0.007282 0.001203 9 H -0.003236 0.001093 0.000568 -0.000036 10 H 0.001251 0.000829 -0.000004 -0.000032 11 C 0.372002 -0.033116 0.006285 0.000473 12 H -0.043892 0.000473 -0.000089 -0.000010 13 H 0.565874 0.006284 0.005470 -0.000089 14 C 0.006284 5.094319 0.372002 0.363572 15 H 0.005470 0.372002 0.565878 -0.043893 16 H -0.000089 0.363572 -0.043893 0.574976 Mulliken charges: 1 1 C -0.078913 2 C -0.078913 3 H 0.119378 4 H 0.119377 5 C -0.298809 6 H 0.146797 7 H 0.153220 8 C -0.298806 9 H 0.146794 10 H 0.153220 11 C -0.339203 12 H 0.140270 13 H 0.157261 14 C -0.339203 15 H 0.157260 16 H 0.140270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040464 2 C 0.040464 5 C 0.001208 8 C 0.001208 11 C -0.041672 14 C -0.041673 APT charges: 1 1 C -0.479967 2 C -0.479952 3 H 0.478267 4 H 0.478261 5 C -0.888105 6 H 0.461460 7 H 0.409073 8 C -0.888129 9 H 0.461449 10 H 0.409091 11 C -0.831688 12 H 0.517119 13 H 0.333849 14 C -0.831695 15 H 0.333848 16 H 0.517119 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001701 2 C -0.001690 5 C -0.017572 8 C -0.017590 11 C 0.019281 14 C 0.019272 Electronic spatial extent (au): = 598.5934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4629 Y= 0.0000 Z= 0.0029 Tot= 0.4629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4040 YY= -35.7288 ZZ= -36.6295 XY= -0.0003 XZ= -2.4097 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8166 YY= 1.8587 ZZ= 0.9579 XY= -0.0003 XZ= -2.4097 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1218 YYY= -0.0002 ZZZ= 0.2126 XYY= -0.9393 XXY= 0.0000 XXZ= -1.8294 XZZ= -1.1822 YZZ= -0.0001 YYZ= -1.2309 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8165 YYYY= -307.5875 ZZZZ= -101.1655 XXXY= -0.0017 XXXZ= -15.4436 YYYX= -0.0012 YYYZ= -0.0001 ZZZX= -2.3821 ZZZY= -0.0002 XXYY= -118.4244 XXZZ= -79.9436 YYZZ= -70.4583 XXYZ= 0.0000 YYXZ= -3.9064 ZZXY= 0.0001 N-N= 2.269145667461D+02 E-N=-9.961508118931D+02 KE= 2.324222951115D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.280 -0.001 131.692 -9.435 -0.001 72.619 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 -0.005303446 0.005642910 0.001774708 2 6 -0.005304271 -0.005642311 0.001779058 3 1 -0.004625815 -0.003795572 0.005889466 4 1 -0.004625930 0.003794225 0.005887638 5 6 -0.007320648 0.008127035 -0.003594144 6 1 0.004579904 0.004262316 -0.005292731 7 1 -0.000222379 0.004433937 0.007296076 8 6 -0.007314774 -0.008126685 -0.003602231 9 1 0.004579565 -0.004263444 -0.005292006 10 1 -0.000225524 -0.004434352 0.007298930 11 6 0.010682545 -0.002233594 0.002146680 12 1 0.000414816 -0.008021027 0.000250337 13 1 0.001793100 0.002941884 -0.008466525 14 6 0.010684825 0.002236592 0.002139739 15 1 0.001792803 -0.002942756 -0.008467085 16 1 0.000415230 0.008020843 0.000252091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010684825 RMS 0.005315560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016355208 RMS 0.004080099 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03946 0.00167 0.00706 0.01160 0.01554 Eigenvalues --- 0.01725 0.01954 0.02415 0.02817 0.02830 Eigenvalues --- 0.03102 0.03173 0.03798 0.04718 0.05128 Eigenvalues --- 0.05202 0.05542 0.05572 0.05766 0.05891 Eigenvalues --- 0.06332 0.06875 0.07724 0.10489 0.12256 Eigenvalues --- 0.12829 0.15384 0.17347 0.37765 0.37853 Eigenvalues --- 0.38262 0.38277 0.38290 0.38359 0.38645 Eigenvalues --- 0.39070 0.39092 0.39185 0.39962 0.47964 Eigenvalues --- 0.48100 0.52909 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 D7 1 0.58211 0.58211 0.18660 -0.18660 0.17198 D12 D10 D15 R8 A23 1 -0.17198 0.15153 -0.15153 -0.11479 -0.11428 RFO step: Lambda0=1.820826151D-03 Lambda=-3.22780850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02295937 RMS(Int)= 0.00027134 Iteration 2 RMS(Cart)= 0.00024382 RMS(Int)= 0.00014081 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00593 0.00000 0.02445 0.02448 2.65691 R2 2.03563 0.00838 0.00000 0.02154 0.02154 2.05717 R3 2.60257 0.01474 0.00000 0.01163 0.01164 2.61421 R4 2.03564 0.00838 0.00000 0.02153 0.02153 2.05717 R5 2.60256 0.01475 0.00000 0.01163 0.01165 2.61421 R6 2.03192 0.00814 0.00000 0.01999 0.01999 2.05191 R7 2.02743 0.00853 0.00000 0.02054 0.02054 2.04797 R8 2.61310 0.01636 0.00000 0.00716 0.00713 2.62023 R9 4.16112 -0.00330 0.00000 0.12023 0.12022 4.28134 R10 2.03192 0.00814 0.00000 0.01999 0.01999 2.05191 R11 2.02742 0.00853 0.00000 0.02055 0.02055 2.04797 R12 4.16118 -0.00330 0.00000 0.12018 0.12017 4.28135 R13 2.03423 0.00801 0.00000 0.01971 0.01971 2.05394 R14 2.02595 0.00911 0.00000 0.02164 0.02164 2.04759 R15 2.02595 0.00911 0.00000 0.02164 0.02164 2.04759 R16 2.03423 0.00801 0.00000 0.01971 0.01971 2.05394 A1 2.06512 -0.00026 0.00000 -0.00670 -0.00669 2.05843 A2 2.11986 -0.00022 0.00000 0.00919 0.00913 2.12899 A3 2.07170 0.00042 0.00000 -0.00079 -0.00078 2.07092 A4 2.06513 -0.00026 0.00000 -0.00671 -0.00669 2.05843 A5 2.11985 -0.00022 0.00000 0.00920 0.00914 2.12899 A6 2.07169 0.00042 0.00000 -0.00078 -0.00077 2.07092 A7 2.00581 -0.00023 0.00000 0.00408 0.00345 2.00926 A8 2.08257 -0.00010 0.00000 0.01081 0.01059 2.09316 A9 1.60196 0.00006 0.00000 -0.01744 -0.01734 1.58462 A10 2.08789 0.00005 0.00000 0.00744 0.00708 2.09496 A11 1.62639 -0.00035 0.00000 -0.02860 -0.02852 1.59787 A12 1.90575 0.00078 0.00000 -0.00111 -0.00109 1.90465 A13 2.08254 -0.00010 0.00000 0.01083 0.01061 2.09315 A14 2.08790 0.00005 0.00000 0.00743 0.00706 2.09497 A15 1.90577 0.00078 0.00000 -0.00113 -0.00111 1.90466 A16 2.00580 -0.00023 0.00000 0.00409 0.00346 2.00926 A17 1.60195 0.00006 0.00000 -0.01742 -0.01733 1.58462 A18 1.62641 -0.00035 0.00000 -0.02862 -0.02854 1.59787 A19 1.79041 -0.00004 0.00000 -0.00523 -0.00523 1.78518 A20 2.08546 0.00020 0.00000 0.00874 0.00867 2.09413 A21 2.10548 -0.00032 0.00000 0.00097 0.00060 2.10609 A22 1.81903 0.00053 0.00000 0.00260 0.00261 1.82164 A23 1.51296 -0.00002 0.00000 -0.03140 -0.03142 1.48154 A24 1.99255 -0.00013 0.00000 0.00544 0.00528 1.99783 A25 1.79044 -0.00004 0.00000 -0.00526 -0.00526 1.78518 A26 2.10547 -0.00032 0.00000 0.00098 0.00061 2.10608 A27 2.08548 0.00020 0.00000 0.00872 0.00866 2.09413 A28 1.51297 -0.00002 0.00000 -0.03140 -0.03143 1.48155 A29 1.81903 0.00053 0.00000 0.00261 0.00261 1.82164 A30 1.99253 -0.00013 0.00000 0.00546 0.00529 1.99783 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 2.89299 -0.00018 0.00000 0.00764 0.00764 2.90063 D3 -2.89297 0.00018 0.00000 -0.00765 -0.00765 -2.90062 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.01050 -0.00087 0.00000 0.00007 0.00011 1.01061 D6 3.00971 -0.00014 0.00000 0.00395 0.00395 3.01366 D7 -0.62370 -0.00074 0.00000 0.04040 0.04045 -0.58325 D8 -1.88159 -0.00059 0.00000 -0.00678 -0.00677 -1.88836 D9 0.11762 0.00014 0.00000 -0.00290 -0.00293 0.11469 D10 2.76739 -0.00046 0.00000 0.03355 0.03357 2.80097 D11 -1.01051 0.00087 0.00000 -0.00007 -0.00011 -1.01062 D12 0.62372 0.00074 0.00000 -0.04041 -0.04046 0.58325 D13 -3.00974 0.00014 0.00000 -0.00392 -0.00392 -3.01367 D14 1.88154 0.00059 0.00000 0.00681 0.00680 1.88835 D15 -2.76742 0.00046 0.00000 -0.03353 -0.03355 -2.80097 D16 -0.11769 -0.00014 0.00000 0.00296 0.00299 -0.11470 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.63717 -0.00067 0.00000 0.05019 0.05033 2.68750 D19 -1.80631 -0.00055 0.00000 0.01716 0.01722 -1.78909 D20 -2.63722 0.00067 0.00000 -0.05015 -0.05029 -2.68751 D21 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 1.83966 0.00013 0.00000 -0.03299 -0.03308 1.80658 D23 1.80631 0.00055 0.00000 -0.01717 -0.01722 1.78909 D24 -1.83970 -0.00013 0.00000 0.03302 0.03310 -1.80660 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 3.00019 -0.00005 0.00000 -0.00309 -0.00314 2.99705 D27 0.89415 0.00028 0.00000 0.00331 0.00314 0.89729 D28 -1.09726 0.00039 0.00000 0.00545 0.00532 -1.09194 D29 -1.27432 -0.00030 0.00000 -0.00205 -0.00192 -1.27625 D30 2.90282 0.00004 0.00000 0.00435 0.00436 2.90718 D31 0.91140 0.00014 0.00000 0.00649 0.00654 0.91795 D32 0.87122 -0.00016 0.00000 -0.00709 -0.00703 0.86419 D33 -1.23483 0.00017 0.00000 -0.00068 -0.00074 -1.23557 D34 3.05695 0.00028 0.00000 0.00145 0.00144 3.05839 D35 -0.87122 0.00017 0.00000 0.00710 0.00704 -0.86418 D36 -3.05692 -0.00028 0.00000 -0.00147 -0.00145 -3.05837 D37 1.23483 -0.00017 0.00000 0.00069 0.00075 1.23558 D38 -3.00017 0.00005 0.00000 0.00308 0.00313 -2.99704 D39 1.09732 -0.00039 0.00000 -0.00549 -0.00536 1.09196 D40 -0.89411 -0.00028 0.00000 -0.00333 -0.00316 -0.89727 D41 1.27436 0.00030 0.00000 0.00203 0.00190 1.27626 D42 -0.91134 -0.00014 0.00000 -0.00654 -0.00659 -0.91793 D43 -2.90277 -0.00004 0.00000 -0.00438 -0.00439 -2.90716 Item Value Threshold Converged? Maximum Force 0.016355 0.000450 NO RMS Force 0.004080 0.000300 NO Maximum Displacement 0.074764 0.001800 NO RMS Displacement 0.022899 0.001200 NO Predicted change in Energy=-6.779424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322216 -0.702918 0.284398 2 6 0 -1.322142 0.703060 0.284388 3 1 0 -1.871287 -1.212938 1.073998 4 1 0 -1.871154 1.213148 1.073984 5 6 0 1.572252 0.693206 0.233740 6 1 0 2.075212 1.234925 -0.561614 7 1 0 1.469493 1.235616 1.166328 8 6 0 1.572181 -0.693360 0.233744 9 1 0 2.075083 -1.235134 -0.561609 10 1 0 1.469374 -1.235756 1.166335 11 6 0 -0.441818 -1.435683 -0.491292 12 1 0 -0.387840 -2.515399 -0.378817 13 1 0 -0.120196 -1.068624 -1.458702 14 6 0 -0.441664 1.435719 -0.491311 15 1 0 -0.120083 1.068610 -1.458716 16 1 0 -0.387571 2.515432 -0.378856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405979 0.000000 3 H 1.088608 2.143850 0.000000 4 H 2.143850 1.088608 2.426086 0.000000 5 C 3.213981 2.894854 4.024597 3.582374 0.000000 6 H 4.001686 3.541273 4.923628 4.271939 1.085825 7 H 3.511319 2.975678 4.143037 3.341999 1.083738 8 C 2.894857 3.213979 3.582382 4.024592 1.386566 9 H 3.541275 4.001681 4.271948 4.923621 2.145673 10 H 2.975685 3.511325 3.342014 4.143041 2.145044 11 C 1.383379 2.439441 2.131462 3.392551 3.018993 12 H 2.144295 3.416320 2.451060 4.267660 3.809506 13 H 2.148718 2.760779 3.082485 3.832342 2.972000 14 C 2.439439 1.383379 3.392550 2.131462 2.265587 15 H 2.760776 2.148717 3.832338 3.082485 2.422670 16 H 3.416320 2.144296 4.267662 2.451062 2.745303 6 7 8 9 10 6 H 0.000000 7 H 1.831032 0.000000 8 C 2.145674 2.145043 0.000000 9 H 2.470059 3.075242 1.085825 0.000000 10 H 3.075242 2.471373 1.083738 1.831031 0.000000 11 C 3.670495 3.679219 2.265594 2.525858 2.537785 12 H 4.490542 4.461757 2.745312 2.781813 2.733902 13 H 3.306194 3.837632 2.422672 2.377341 3.073351 14 C 2.525852 2.537780 3.018983 3.670479 3.679216 15 H 2.377345 3.073352 2.971989 3.306175 3.837625 16 H 2.781798 2.733899 3.809495 4.490524 4.461756 11 12 13 14 15 11 C 0.000000 12 H 1.086900 0.000000 13 H 1.083538 1.825088 0.000000 14 C 2.871402 3.953086 2.703872 0.000000 15 H 2.703869 3.752732 2.137234 1.083538 0.000000 16 H 3.953086 5.030831 3.752734 1.086900 1.825086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321756 -0.702975 -0.289356 2 6 0 1.321739 0.703004 -0.289354 3 1 0 1.867782 -1.213020 -1.081047 4 1 0 1.867749 1.213066 -1.081046 5 6 0 -1.572441 0.693268 -0.227638 6 1 0 -2.072333 1.235013 0.569630 7 1 0 -1.473226 1.235670 -1.160615 8 6 0 -1.572427 -0.693298 -0.227636 9 1 0 -2.072306 -1.235046 0.569638 10 1 0 -1.473208 -1.235703 -1.160610 11 6 0 0.444300 -1.435699 0.489699 12 1 0 0.389848 -2.515414 0.377437 13 1 0 0.126394 -1.068622 1.458329 14 6 0 0.444264 1.435703 0.489702 15 1 0 0.126369 1.068613 1.458331 16 1 0 0.389785 2.515418 0.377449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3456486 3.4698416 2.2618892 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 224.1712420188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "TC_DA_optfreq_berny_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.002147 0.000020 Ang= 0.25 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=19627039. 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) = -234.543900887 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 -0.000197583 0.000225789 0.000093397 2 6 -0.000197326 -0.000225789 0.000093941 3 1 -0.000244470 -0.000152611 0.000185580 4 1 -0.000244645 0.000152553 0.000185311 5 6 -0.000603910 0.000485738 -0.000357552 6 1 0.000280713 0.000147072 -0.000173334 7 1 -0.000018381 0.000148888 0.000318202 8 6 -0.000603045 -0.000485853 -0.000358093 9 1 0.000280729 -0.000147161 -0.000173205 10 1 -0.000018749 -0.000148904 0.000318386 11 6 0.000836955 -0.000027886 0.000367323 12 1 -0.000050424 -0.000305478 -0.000054471 13 1 -0.000003184 0.000126292 -0.000378939 14 6 0.000836967 0.000028186 0.000366669 15 1 -0.000003158 -0.000126288 -0.000378981 16 1 -0.000050491 0.000305450 -0.000054233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836967 RMS 0.000309104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690916 RMS 0.000179574 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.03607 0.00167 0.00706 0.01160 0.01554 Eigenvalues --- 0.01722 0.01954 0.02414 0.02817 0.02829 Eigenvalues --- 0.03102 0.03171 0.03789 0.04718 0.05128 Eigenvalues --- 0.05200 0.05540 0.05572 0.05765 0.05887 Eigenvalues --- 0.06331 0.06874 0.07724 0.10483 0.12256 Eigenvalues --- 0.12828 0.15378 0.17346 0.37736 0.37853 Eigenvalues --- 0.38236 0.38262 0.38290 0.38356 0.38627 Eigenvalues --- 0.39070 0.39083 0.39185 0.39811 0.47942 Eigenvalues --- 0.48097 0.52772 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D7 1 -0.58291 -0.58290 0.18697 -0.18696 -0.17288 D12 D15 D10 A23 A28 1 0.17288 0.15091 -0.15091 0.11541 0.11541 RFO step: Lambda0=1.623989649D-05 Lambda=-7.87257662D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229196 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65691 0.00022 0.00000 0.00217 0.00217 2.65909 R2 2.05717 0.00033 0.00000 0.00092 0.00092 2.05809 R3 2.61421 0.00060 0.00000 -0.00058 -0.00058 2.61363 R4 2.05717 0.00033 0.00000 0.00092 0.00092 2.05809 R5 2.61421 0.00060 0.00000 -0.00058 -0.00058 2.61363 R6 2.05191 0.00033 0.00000 0.00085 0.00085 2.05276 R7 2.04797 0.00035 0.00000 0.00085 0.00085 2.04882 R8 2.62023 0.00069 0.00000 -0.00108 -0.00108 2.61915 R9 4.28134 -0.00040 0.00000 0.01210 0.01210 4.29343 R10 2.05191 0.00033 0.00000 0.00085 0.00085 2.05276 R11 2.04797 0.00035 0.00000 0.00085 0.00085 2.04882 R12 4.28135 -0.00040 0.00000 0.01208 0.01208 4.29343 R13 2.05394 0.00030 0.00000 0.00077 0.00077 2.05472 R14 2.04759 0.00038 0.00000 0.00093 0.00093 2.04852 R15 2.04759 0.00038 0.00000 0.00093 0.00093 2.04852 R16 2.05394 0.00030 0.00000 0.00077 0.00077 2.05472 A1 2.05843 -0.00001 0.00000 -0.00047 -0.00047 2.05796 A2 2.12899 -0.00003 0.00000 0.00082 0.00082 2.12981 A3 2.07092 0.00004 0.00000 0.00020 0.00019 2.07112 A4 2.05843 -0.00001 0.00000 -0.00047 -0.00047 2.05796 A5 2.12899 -0.00003 0.00000 0.00082 0.00082 2.12981 A6 2.07092 0.00004 0.00000 0.00020 0.00019 2.07112 A7 2.00926 0.00001 0.00000 0.00064 0.00064 2.00990 A8 2.09316 -0.00004 0.00000 0.00102 0.00102 2.09417 A9 1.58462 0.00007 0.00000 -0.00044 -0.00044 1.58418 A10 2.09496 -0.00001 0.00000 0.00031 0.00030 2.09527 A11 1.59787 -0.00003 0.00000 -0.00389 -0.00390 1.59398 A12 1.90465 0.00004 0.00000 -0.00020 -0.00020 1.90445 A13 2.09315 -0.00004 0.00000 0.00102 0.00102 2.09417 A14 2.09497 -0.00001 0.00000 0.00031 0.00030 2.09527 A15 1.90466 0.00004 0.00000 -0.00021 -0.00021 1.90445 A16 2.00926 0.00001 0.00000 0.00064 0.00064 2.00990 A17 1.58462 0.00007 0.00000 -0.00044 -0.00044 1.58418 A18 1.59787 -0.00003 0.00000 -0.00389 -0.00389 1.59398 A19 1.78518 0.00004 0.00000 -0.00022 -0.00022 1.78496 A20 2.09413 -0.00002 0.00000 0.00073 0.00073 2.09486 A21 2.10609 -0.00004 0.00000 -0.00017 -0.00018 2.10591 A22 1.82164 0.00008 0.00000 0.00152 0.00151 1.82315 A23 1.48154 0.00000 0.00000 -0.00360 -0.00360 1.47795 A24 1.99783 0.00000 0.00000 0.00032 0.00032 1.99815 A25 1.78518 0.00004 0.00000 -0.00022 -0.00022 1.78496 A26 2.10608 -0.00004 0.00000 -0.00017 -0.00017 2.10591 A27 2.09413 -0.00002 0.00000 0.00073 0.00073 2.09486 A28 1.48155 0.00000 0.00000 -0.00360 -0.00360 1.47795 A29 1.82164 0.00008 0.00000 0.00152 0.00152 1.82315 A30 1.99783 0.00000 0.00000 0.00033 0.00033 1.99815 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90063 0.00002 0.00000 0.00260 0.00260 2.90323 D3 -2.90062 -0.00002 0.00000 -0.00260 -0.00260 -2.90323 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01061 -0.00007 0.00000 -0.00006 -0.00006 1.01055 D6 3.01366 0.00005 0.00000 0.00206 0.00206 3.01572 D7 -0.58325 -0.00009 0.00000 0.00437 0.00437 -0.57888 D8 -1.88836 -0.00008 0.00000 -0.00259 -0.00259 -1.89095 D9 0.11469 0.00004 0.00000 -0.00047 -0.00047 0.11422 D10 2.80097 -0.00011 0.00000 0.00184 0.00184 2.80280 D11 -1.01062 0.00007 0.00000 0.00007 0.00007 -1.01055 D12 0.58325 0.00009 0.00000 -0.00437 -0.00437 0.57888 D13 -3.01367 -0.00005 0.00000 -0.00205 -0.00205 -3.01572 D14 1.88835 0.00008 0.00000 0.00261 0.00261 1.89095 D15 -2.80097 0.00011 0.00000 -0.00183 -0.00183 -2.80280 D16 -0.11470 -0.00004 0.00000 0.00048 0.00048 -0.11422 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.68750 -0.00009 0.00000 0.00509 0.00509 2.69259 D19 -1.78909 -0.00010 0.00000 0.00020 0.00020 -1.78889 D20 -2.68751 0.00009 0.00000 -0.00507 -0.00507 -2.69258 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 1.80658 -0.00001 0.00000 -0.00487 -0.00487 1.80171 D23 1.78909 0.00010 0.00000 -0.00019 -0.00019 1.78889 D24 -1.80660 0.00001 0.00000 0.00489 0.00489 -1.80171 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.99705 -0.00002 0.00000 0.00013 0.00013 2.99718 D27 0.89729 0.00002 0.00000 0.00103 0.00103 0.89832 D28 -1.09194 0.00002 0.00000 0.00154 0.00154 -1.09040 D29 -1.27625 -0.00001 0.00000 0.00065 0.00065 -1.27560 D30 2.90718 0.00003 0.00000 0.00155 0.00155 2.90872 D31 0.91795 0.00003 0.00000 0.00205 0.00205 0.92000 D32 0.86419 -0.00002 0.00000 -0.00074 -0.00074 0.86346 D33 -1.23557 0.00002 0.00000 0.00016 0.00016 -1.23541 D34 3.05839 0.00002 0.00000 0.00067 0.00067 3.05906 D35 -0.86418 0.00002 0.00000 0.00072 0.00072 -0.86346 D36 -3.05837 -0.00002 0.00000 -0.00068 -0.00069 -3.05906 D37 1.23558 -0.00002 0.00000 -0.00018 -0.00018 1.23541 D38 -2.99704 0.00002 0.00000 -0.00015 -0.00015 -2.99718 D39 1.09196 -0.00002 0.00000 -0.00156 -0.00155 1.09040 D40 -0.89727 -0.00002 0.00000 -0.00105 -0.00105 -0.89832 D41 1.27626 0.00001 0.00000 -0.00067 -0.00067 1.27559 D42 -0.91793 -0.00003 0.00000 -0.00207 -0.00207 -0.92000 D43 -2.90716 -0.00003 0.00000 -0.00157 -0.00156 -2.90872 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy= 4.187362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323011 -0.703493 0.284780 2 6 0 -1.322938 0.703634 0.284771 3 1 0 -1.873783 -1.213286 1.074011 4 1 0 -1.873657 1.213494 1.073997 5 6 0 1.576682 0.692917 0.233855 6 1 0 2.078565 1.235813 -0.561992 7 1 0 1.470326 1.235843 1.166265 8 6 0 1.576610 -0.693076 0.233865 9 1 0 2.078437 -1.236036 -0.561975 10 1 0 1.470196 -1.235979 1.166281 11 6 0 -0.443975 -1.437052 -0.491160 12 1 0 -0.391341 -2.517385 -0.380026 13 1 0 -0.119846 -1.068495 -1.457713 14 6 0 -0.443826 1.437093 -0.491177 15 1 0 -0.119736 1.068490 -1.457727 16 1 0 -0.391080 2.517421 -0.380057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407128 0.000000 3 H 1.089093 2.144974 0.000000 4 H 2.144974 1.089093 2.426780 0.000000 5 C 3.218816 2.900087 4.030531 3.589105 0.000000 6 H 4.006076 3.545482 4.929061 4.277500 1.086276 7 H 3.512943 2.977012 4.146059 3.345330 1.084190 8 C 2.900086 3.218815 3.589105 4.030530 1.385993 9 H 3.545482 4.006076 4.277500 4.929060 2.146150 10 H 2.977011 3.512941 3.345329 4.146056 2.145086 11 C 1.383074 2.440734 2.131708 3.393980 3.024148 12 H 2.144803 3.418303 2.452046 4.269765 3.815233 13 H 2.148747 2.761182 3.083324 3.833129 2.973581 14 C 2.440734 1.383074 3.393979 2.131708 2.271987 15 H 2.761182 2.148747 3.833129 3.083324 2.424941 16 H 3.418303 2.144803 4.269765 2.452047 2.752779 6 7 8 9 10 6 H 0.000000 7 H 1.832164 0.000000 8 C 2.146150 2.145086 0.000000 9 H 2.471848 3.076815 1.086276 0.000000 10 H 3.076815 2.471821 1.084190 1.832164 0.000000 11 C 3.675926 3.681844 2.271987 2.531400 2.539999 12 H 4.496670 4.465819 2.752779 2.788326 2.738319 13 H 3.308348 3.837171 2.424941 2.379678 3.072724 14 C 2.531400 2.539999 3.024148 3.675927 3.681842 15 H 2.379678 3.072725 2.973582 3.308350 3.837171 16 H 2.788326 2.738318 3.815232 4.496670 4.465817 11 12 13 14 15 11 C 0.000000 12 H 1.087308 0.000000 13 H 1.084029 1.826034 0.000000 14 C 2.874145 3.956388 2.705019 0.000000 15 H 2.705019 3.754159 2.136986 1.084029 0.000000 16 H 3.956388 5.034806 3.754159 1.087308 1.826034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322812 -0.703563 -0.289834 2 6 0 1.322811 0.703565 -0.289834 3 1 0 1.870399 -1.213389 -1.081257 4 1 0 1.870397 1.213391 -1.081257 5 6 0 -1.576583 0.692995 -0.227327 6 1 0 -2.075252 1.235922 0.570516 7 1 0 -1.473927 1.235910 -1.160158 8 6 0 -1.576581 -0.692997 -0.227328 9 1 0 -2.075251 -1.235926 0.570514 10 1 0 -1.473923 -1.235911 -1.160159 11 6 0 0.446848 -1.437072 0.489618 12 1 0 0.393715 -2.517403 0.378703 13 1 0 0.126604 -1.068493 1.457457 14 6 0 0.446846 1.437073 0.489618 15 1 0 0.126604 1.068493 1.457457 16 1 0 0.393711 2.517403 0.378702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407923 3.4582070 2.2556044 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9861732446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "TC_DA_optfreq_berny_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000215 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543896539 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0103 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 -0.000012232 -0.000003117 0.000014496 2 6 -0.000012234 0.000003110 0.000014537 3 1 -0.000007271 0.000001646 -0.000004640 4 1 -0.000007279 -0.000001656 -0.000004646 5 6 -0.000027800 0.000043113 -0.000025740 6 1 0.000017235 -0.000002859 0.000001976 7 1 -0.000006663 0.000002417 0.000003563 8 6 -0.000027713 -0.000043136 -0.000025712 9 1 0.000017187 0.000002847 0.000001966 10 1 -0.000006623 -0.000002416 0.000003572 11 6 0.000047155 -0.000007755 0.000021205 12 1 -0.000012366 -0.000000571 -0.000007765 13 1 0.000001887 0.000001208 -0.000003114 14 6 0.000047211 0.000007804 0.000021185 15 1 0.000001910 -0.000001213 -0.000003113 16 1 -0.000012403 0.000000576 -0.000007770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047211 RMS 0.000017169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039451 RMS 0.000008371 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.03360 0.00167 0.00706 0.01147 0.01554 Eigenvalues --- 0.01696 0.01954 0.02414 0.02816 0.02829 Eigenvalues --- 0.03102 0.03170 0.03742 0.04718 0.05128 Eigenvalues --- 0.05194 0.05534 0.05571 0.05764 0.05882 Eigenvalues --- 0.06331 0.06873 0.07723 0.10482 0.12256 Eigenvalues --- 0.12827 0.15377 0.17345 0.37734 0.37853 Eigenvalues --- 0.38237 0.38262 0.38290 0.38356 0.38629 Eigenvalues --- 0.39070 0.39082 0.39185 0.39797 0.47940 Eigenvalues --- 0.48096 0.52762 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D7 1 0.58193 0.58190 -0.18684 0.18680 0.17491 D12 D15 D10 A23 A28 1 -0.17491 -0.15096 0.15095 -0.11978 -0.11978 RFO step: Lambda0=4.382691178D-08 Lambda=-6.70673978D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020974 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65909 0.00001 0.00000 0.00011 0.00011 2.65920 R2 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61363 0.00002 0.00000 -0.00004 -0.00004 2.61359 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61363 0.00002 0.00000 -0.00004 -0.00004 2.61359 R6 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R7 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R8 2.61915 0.00004 0.00000 -0.00004 -0.00004 2.61911 R9 4.29343 -0.00002 0.00000 0.00062 0.00062 4.29405 R10 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R11 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R12 4.29343 -0.00002 0.00000 0.00062 0.00062 4.29405 R13 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R14 2.04852 0.00000 0.00000 0.00001 0.00001 2.04852 R15 2.04852 0.00000 0.00000 0.00001 0.00001 2.04852 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 A1 2.05796 0.00000 0.00000 -0.00003 -0.00003 2.05793 A2 2.12981 0.00000 0.00000 0.00006 0.00006 2.12986 A3 2.07112 0.00000 0.00000 0.00003 0.00003 2.07115 A4 2.05796 0.00000 0.00000 -0.00003 -0.00003 2.05793 A5 2.12981 0.00000 0.00000 0.00006 0.00006 2.12986 A6 2.07112 0.00000 0.00000 0.00003 0.00003 2.07115 A7 2.00990 0.00000 0.00000 0.00006 0.00006 2.00996 A8 2.09417 0.00000 0.00000 -0.00001 -0.00001 2.09417 A9 1.58418 0.00001 0.00000 0.00022 0.00022 1.58440 A10 2.09527 0.00000 0.00000 0.00003 0.00003 2.09530 A11 1.59398 -0.00001 0.00000 -0.00041 -0.00041 1.59357 A12 1.90445 0.00000 0.00000 -0.00001 -0.00001 1.90445 A13 2.09417 0.00000 0.00000 -0.00001 -0.00001 2.09417 A14 2.09527 0.00000 0.00000 0.00003 0.00003 2.09530 A15 1.90445 0.00000 0.00000 -0.00001 -0.00001 1.90445 A16 2.00990 0.00000 0.00000 0.00006 0.00006 2.00996 A17 1.58418 0.00001 0.00000 0.00022 0.00022 1.58440 A18 1.59398 -0.00001 0.00000 -0.00041 -0.00041 1.59357 A19 1.78496 0.00001 0.00000 0.00003 0.00003 1.78499 A20 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A21 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A22 1.82315 0.00001 0.00000 0.00027 0.00027 1.82343 A23 1.47795 -0.00001 0.00000 -0.00035 -0.00035 1.47760 A24 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 A25 1.78496 0.00001 0.00000 0.00003 0.00003 1.78499 A26 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A27 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A28 1.47795 -0.00001 0.00000 -0.00035 -0.00035 1.47760 A29 1.82315 0.00001 0.00000 0.00027 0.00027 1.82343 A30 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90323 0.00000 0.00000 0.00030 0.00030 2.90353 D3 -2.90323 0.00000 0.00000 -0.00030 -0.00030 -2.90353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01055 -0.00001 0.00000 -0.00006 -0.00006 1.01049 D6 3.01572 0.00001 0.00000 0.00031 0.00031 3.01603 D7 -0.57888 0.00000 0.00000 0.00033 0.00033 -0.57855 D8 -1.89095 -0.00001 0.00000 -0.00035 -0.00035 -1.89130 D9 0.11422 0.00001 0.00000 0.00002 0.00002 0.11424 D10 2.80280 -0.00001 0.00000 0.00004 0.00004 2.80284 D11 -1.01055 0.00001 0.00000 0.00006 0.00006 -1.01049 D12 0.57888 0.00000 0.00000 -0.00033 -0.00033 0.57855 D13 -3.01572 -0.00001 0.00000 -0.00031 -0.00031 -3.01603 D14 1.89095 0.00001 0.00000 0.00035 0.00035 1.89130 D15 -2.80280 0.00001 0.00000 -0.00004 -0.00004 -2.80284 D16 -0.11422 -0.00001 0.00000 -0.00002 -0.00002 -0.11424 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.69259 -0.00001 0.00000 0.00023 0.00023 2.69282 D19 -1.78889 -0.00001 0.00000 -0.00027 -0.00027 -1.78916 D20 -2.69258 0.00001 0.00000 -0.00023 -0.00023 -2.69282 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.80171 -0.00001 0.00000 -0.00050 -0.00050 1.80121 D23 1.78889 0.00001 0.00000 0.00027 0.00027 1.78916 D24 -1.80171 0.00001 0.00000 0.00050 0.00050 -1.80121 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 D27 0.89832 0.00000 0.00000 0.00007 0.00007 0.89838 D28 -1.09040 0.00000 0.00000 0.00014 0.00014 -1.09027 D29 -1.27560 0.00000 0.00000 0.00006 0.00006 -1.27554 D30 2.90872 0.00000 0.00000 0.00012 0.00012 2.90885 D31 0.92000 0.00000 0.00000 0.00019 0.00019 0.92020 D32 0.86346 0.00000 0.00000 -0.00008 -0.00008 0.86337 D33 -1.23541 0.00000 0.00000 -0.00002 -0.00002 -1.23543 D34 3.05906 0.00000 0.00000 0.00005 0.00005 3.05911 D35 -0.86346 0.00000 0.00000 0.00009 0.00009 -0.86337 D36 -3.05906 0.00000 0.00000 -0.00005 -0.00005 -3.05911 D37 1.23541 0.00000 0.00000 0.00002 0.00002 1.23543 D38 -2.99718 0.00000 0.00000 0.00000 0.00000 -2.99718 D39 1.09040 0.00000 0.00000 -0.00014 -0.00014 1.09027 D40 -0.89832 0.00000 0.00000 -0.00006 -0.00006 -0.89838 D41 1.27559 0.00000 0.00000 -0.00006 -0.00006 1.27554 D42 -0.92000 0.00000 0.00000 -0.00019 -0.00019 -0.92020 D43 -2.90872 0.00000 0.00000 -0.00012 -0.00012 -2.90885 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.162025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.386 -DE/DX = 0.0 ! ! R9 R(5,14) 2.272 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(8,11) 2.272 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9123 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0289 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.6663 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9123 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.0289 -DE/DX = 0.0 ! ! A6 A(4,2,14) 118.6663 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1585 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9872 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.7669 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.05 -DE/DX = 0.0 ! ! A11 A(7,5,14) 91.3283 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.1171 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9872 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.05 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.1171 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1585 -DE/DX = 0.0 ! ! A17 A(9,8,11) 90.7669 -DE/DX = 0.0 ! ! A18 A(10,8,11) 91.3283 -DE/DX = 0.0 ! ! A19 A(1,11,8) 102.2707 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.0268 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.6598 -DE/DX = 0.0 ! ! A22 A(8,11,12) 104.459 -DE/DX = 0.0 ! ! A23 A(8,11,13) 84.6801 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.4857 -DE/DX = 0.0 ! ! A25 A(2,14,5) 102.2707 -DE/DX = 0.0 ! ! A26 A(2,14,15) 120.6598 -DE/DX = 0.0 ! ! A27 A(2,14,16) 120.0268 -DE/DX = 0.0 ! ! A28 A(5,14,15) 84.6801 -DE/DX = 0.0 ! ! A29 A(5,14,16) 104.459 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4857 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 166.3428 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -166.3427 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) 57.9002 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 172.788 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -33.1674 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) -108.3436 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 6.5442 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 160.5888 -DE/DX = 0.0 ! ! D11 D(1,2,14,5) -57.9002 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 33.1674 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -172.788 -DE/DX = 0.0 ! ! D14 D(4,2,14,5) 108.3436 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -160.5888 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) -6.5442 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0001 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2738 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.4959 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.2737 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.2304 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 102.496 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -103.2303 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) 0.0001 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) 171.7259 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 51.4697 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.4755 -DE/DX = 0.0 ! ! D29 D(7,5,14,2) -73.0863 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 166.6576 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7123 -DE/DX = 0.0 ! ! D32 D(8,5,14,2) 49.4724 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -70.7838 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.271 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -49.4725 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2711 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 70.7837 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) -171.726 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 62.4754 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -51.4698 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) 73.0862 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -52.7124 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -166.6577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323011 -0.703493 0.284780 2 6 0 -1.322938 0.703634 0.284771 3 1 0 -1.873783 -1.213286 1.074011 4 1 0 -1.873657 1.213494 1.073997 5 6 0 1.576682 0.692917 0.233855 6 1 0 2.078565 1.235813 -0.561992 7 1 0 1.470326 1.235843 1.166265 8 6 0 1.576610 -0.693076 0.233865 9 1 0 2.078437 -1.236036 -0.561975 10 1 0 1.470196 -1.235979 1.166281 11 6 0 -0.443975 -1.437052 -0.491160 12 1 0 -0.391341 -2.517385 -0.380026 13 1 0 -0.119846 -1.068495 -1.457713 14 6 0 -0.443826 1.437093 -0.491177 15 1 0 -0.119736 1.068490 -1.457727 16 1 0 -0.391080 2.517421 -0.380057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407128 0.000000 3 H 1.089093 2.144974 0.000000 4 H 2.144974 1.089093 2.426780 0.000000 5 C 3.218816 2.900087 4.030531 3.589105 0.000000 6 H 4.006076 3.545482 4.929061 4.277500 1.086276 7 H 3.512943 2.977012 4.146059 3.345330 1.084190 8 C 2.900086 3.218815 3.589105 4.030530 1.385993 9 H 3.545482 4.006076 4.277500 4.929060 2.146150 10 H 2.977011 3.512941 3.345329 4.146056 2.145086 11 C 1.383074 2.440734 2.131708 3.393980 3.024148 12 H 2.144803 3.418303 2.452046 4.269765 3.815233 13 H 2.148747 2.761182 3.083324 3.833129 2.973581 14 C 2.440734 1.383074 3.393979 2.131708 2.271987 15 H 2.761182 2.148747 3.833129 3.083324 2.424941 16 H 3.418303 2.144803 4.269765 2.452047 2.752779 6 7 8 9 10 6 H 0.000000 7 H 1.832164 0.000000 8 C 2.146150 2.145086 0.000000 9 H 2.471848 3.076815 1.086276 0.000000 10 H 3.076815 2.471821 1.084190 1.832164 0.000000 11 C 3.675926 3.681844 2.271987 2.531400 2.539999 12 H 4.496670 4.465819 2.752779 2.788326 2.738319 13 H 3.308348 3.837171 2.424941 2.379678 3.072724 14 C 2.531400 2.539999 3.024148 3.675927 3.681842 15 H 2.379678 3.072725 2.973582 3.308350 3.837171 16 H 2.788326 2.738318 3.815232 4.496670 4.465817 11 12 13 14 15 11 C 0.000000 12 H 1.087308 0.000000 13 H 1.084029 1.826034 0.000000 14 C 2.874145 3.956388 2.705019 0.000000 15 H 2.705019 3.754159 2.136986 1.084029 0.000000 16 H 3.956388 5.034806 3.754159 1.087308 1.826034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322812 -0.703563 -0.289834 2 6 0 1.322811 0.703565 -0.289834 3 1 0 1.870399 -1.213389 -1.081257 4 1 0 1.870397 1.213391 -1.081257 5 6 0 -1.576583 0.692995 -0.227327 6 1 0 -2.075252 1.235922 0.570516 7 1 0 -1.473927 1.235910 -1.160158 8 6 0 -1.576581 -0.692997 -0.227328 9 1 0 -2.075251 -1.235926 0.570514 10 1 0 -1.473923 -1.235911 -1.160159 11 6 0 0.446848 -1.437072 0.489618 12 1 0 0.393715 -2.517403 0.378703 13 1 0 0.126604 -1.068493 1.457457 14 6 0 0.446846 1.437073 0.489618 15 1 0 0.126604 1.068493 1.457457 16 1 0 0.393711 2.517403 0.378702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407923 3.4582070 2.2556044 ********************************************************************** 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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80027 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42155 Alpha occ. eigenvalues -- -0.40127 -0.39987 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00858 0.01958 0.09610 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14672 0.15217 0.17259 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36493 0.43178 0.46602 0.50499 0.52393 Alpha virt. eigenvalues -- 0.55562 0.57714 0.58425 0.61578 0.62707 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67243 0.67545 0.73025 Alpha virt. eigenvalues -- 0.74535 0.82095 0.85455 0.86436 0.86461 Alpha virt. eigenvalues -- 0.86721 0.88478 0.89382 0.93856 0.95405 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05963 1.07024 Alpha virt. eigenvalues -- 1.11177 1.16086 1.23223 1.28861 1.38671 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52981 1.60935 1.61231 Alpha virt. eigenvalues -- 1.73963 1.76521 1.82969 1.92181 1.93228 Alpha virt. eigenvalues -- 1.96087 1.97573 1.99302 2.03561 2.05346 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19529 2.19768 2.25193 Alpha virt. eigenvalues -- 2.27798 2.27832 2.43195 2.52853 2.57667 Alpha virt. eigenvalues -- 2.60458 2.60929 2.67136 2.70070 2.87022 Alpha virt. eigenvalues -- 3.05002 4.12014 4.22903 4.27928 4.28738 Alpha virt. eigenvalues -- 4.43254 4.53699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789096 0.546467 0.369510 -0.045301 -0.022233 0.000524 2 C 0.546467 4.789096 -0.045301 0.369510 -0.013605 0.000308 3 H 0.369510 -0.045301 0.617449 -0.008006 -0.000100 0.000006 4 H -0.045301 0.369510 -0.008006 0.617449 0.000602 -0.000044 5 C -0.022233 -0.013605 -0.000100 0.000602 5.022968 0.376828 6 H 0.000524 0.000308 0.000006 -0.000044 0.376828 0.570631 7 H 0.000449 -0.002512 -0.000006 0.000400 0.382177 -0.042363 8 C -0.013605 -0.022233 0.000602 -0.000100 0.570244 -0.038178 9 H 0.000308 0.000524 -0.000044 0.000006 -0.038178 -0.008120 10 H -0.002512 0.000449 0.000400 -0.000006 -0.034305 0.004827 11 C 0.564488 -0.043060 -0.059615 0.006654 -0.014196 0.000869 12 H -0.026904 0.005470 -0.007312 -0.000159 0.000938 -0.000025 13 H -0.029610 -0.013391 0.005451 -0.000012 -0.006332 0.000434 14 C -0.043060 0.564488 0.006654 -0.059615 0.090718 -0.008641 15 H -0.013391 -0.029610 -0.000012 0.005451 -0.013438 -0.002768 16 H 0.005470 -0.026904 -0.000159 -0.007312 -0.004606 0.000387 7 8 9 10 11 12 1 C 0.000449 -0.013605 0.000308 -0.002512 0.564488 -0.026904 2 C -0.002512 -0.022233 0.000524 0.000449 -0.043060 0.005470 3 H -0.000006 0.000602 -0.000044 0.000400 -0.059615 -0.007312 4 H 0.000400 -0.000100 0.000006 -0.000006 0.006654 -0.000159 5 C 0.382177 0.570244 -0.038178 -0.034305 -0.014196 0.000938 6 H -0.042363 -0.038178 -0.008120 0.004827 0.000869 -0.000025 7 H 0.553339 -0.034305 0.004827 -0.007939 0.000601 -0.000024 8 C -0.034305 5.022968 0.376828 0.382177 0.090718 -0.004606 9 H 0.004827 0.376828 0.570631 -0.042363 -0.008641 0.000387 10 H -0.007939 0.382177 -0.042363 0.553339 -0.007010 -0.000781 11 C 0.000601 0.090718 -0.008641 -0.007010 5.097602 0.362274 12 H -0.000024 -0.004606 0.000387 -0.000781 0.362274 0.573360 13 H -0.000001 -0.013438 -0.002768 0.000918 0.370661 -0.043171 14 C -0.007010 -0.014196 0.000869 0.000601 -0.030630 0.000391 15 H 0.000918 -0.006332 0.000434 -0.000001 0.005833 -0.000092 16 H -0.000781 0.000938 -0.000025 -0.000024 0.000391 -0.000007 13 14 15 16 1 C -0.029610 -0.043060 -0.013391 0.005470 2 C -0.013391 0.564488 -0.029610 -0.026904 3 H 0.005451 0.006654 -0.000012 -0.000159 4 H -0.000012 -0.059615 0.005451 -0.007312 5 C -0.006332 0.090718 -0.013438 -0.004606 6 H 0.000434 -0.008641 -0.002768 0.000387 7 H -0.000001 -0.007010 0.000918 -0.000781 8 C -0.013438 -0.014196 -0.006332 0.000938 9 H -0.002768 0.000869 0.000434 -0.000025 10 H 0.000918 0.000601 -0.000001 -0.000024 11 C 0.370661 -0.030630 0.005833 0.000391 12 H -0.043171 0.000391 -0.000092 -0.000007 13 H 0.564565 0.005833 0.005134 -0.000092 14 C 0.005833 5.097602 0.370661 0.362274 15 H 0.005134 0.370661 0.564565 -0.043171 16 H -0.000092 0.362274 -0.043171 0.573360 Mulliken charges: 1 1 C -0.079697 2 C -0.079697 3 H 0.120484 4 H 0.120484 5 C -0.297482 6 H 0.145325 7 H 0.152229 8 C -0.297482 9 H 0.145325 10 H 0.152229 11 C -0.336939 12 H 0.140261 13 H 0.155819 14 C -0.336940 15 H 0.155819 16 H 0.140261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040787 2 C 0.040787 5 C 0.000072 8 C 0.000072 11 C -0.040859 14 C -0.040859 Electronic spatial extent (au): = 615.1384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3949 Y= 0.0000 Z= 0.0063 Tot= 0.3949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6287 ZZ= -36.6980 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9841 YY= 2.0267 ZZ= 0.9575 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6375 YYY= 0.0000 ZZZ= 0.1712 XYY= -1.1191 XXY= 0.0000 XXZ= -1.8819 XZZ= -1.1874 YZZ= 0.0000 YYZ= -1.1653 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1759 YYYY= -313.5759 ZZZZ= -102.5960 XXXY= 0.0000 XXXZ= -16.8006 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.7259 ZZZY= 0.0000 XXYY= -122.2829 XXZZ= -82.8087 YYZZ= -71.9576 XXYZ= 0.0000 YYXZ= -4.1440 ZZXY= 0.0000 N-N= 2.239861732446D+02 E-N=-9.900967476831D+02 KE= 2.321595779075D+02 1\1\GINC-DYN25250-132\FTS\RB3LYP\6-31G(d)\C6H10\TC1309\10-Feb-2014\0\\ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,-1.323010832,-0.7034932042,0.2847798233\C,-1.322 9378896,0.7036343831,0.2847713496\H,-1.8737828012,-1.2132858534,1.0740 108731\H,-1.8736566056,1.2134937071,1.0739965045\C,1.5766822841,0.6929 165609,0.23385516\H,2.0785647114,1.235812785,-0.5619919066\H,1.4703261 863,1.2358427915,1.1662647663\C,1.5766097961,-0.6930762176,0.233864507 5\H,2.0784367107,-1.2360355356,-0.5619745382\H,1.4701962651,-1.2359785 84,1.1662814479\C,-0.4439752031,-1.4370522532,-0.491159755\H,-0.391340 9945,-2.517384892,-0.3800261862\H,-0.1198463111,-1.0684952013,-1.45771 33501\C,-0.4438264461,1.437092808,-0.4911773394\H,-0.1197363533,1.0684 9043,-1.4577266589\H,-0.3910795171,2.5174212755,-0.3800566978\\Version =EM64M-G09RevD.01\State=1-A\HF=-234.5438965\RMSD=8.663e-09\RMSF=1.717e -05\Dipole=0.1553582,-0.0000082,-0.0018751\Quadrupole=-2.203209,1.5067 871,0.6964219,0.0001815,-1.935885,0.0000959\PG=C01 [X(C6H10)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 16 minutes 58.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 16:53:08 2014. 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: "TC_DA_optfreq_berny_b3lyp_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.323010832,-0.7034932042,0.2847798233 C,0,-1.3229378896,0.7036343831,0.2847713496 H,0,-1.8737828012,-1.2132858534,1.0740108731 H,0,-1.8736566056,1.2134937071,1.0739965045 C,0,1.5766822841,0.6929165609,0.23385516 H,0,2.0785647114,1.235812785,-0.5619919066 H,0,1.4703261863,1.2358427915,1.1662647663 C,0,1.5766097961,-0.6930762176,0.2338645075 H,0,2.0784367107,-1.2360355356,-0.5619745382 H,0,1.4701962651,-1.235978584,1.1662814479 C,0,-0.4439752031,-1.4370522532,-0.491159755 H,0,-0.3913409945,-2.517384892,-0.3800261862 H,0,-0.1198463111,-1.0684952013,-1.4577133501 C,0,-0.4438264461,1.437092808,-0.4911773394 H,0,-0.1197363533,1.06849043,-1.4577266589 H,0,-0.3910795171,2.5174212755,-0.3800566978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.386 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.272 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.272 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9123 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.0289 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 118.6663 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9123 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.0289 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 118.6663 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1585 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9872 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 90.7669 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.05 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 91.3283 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 109.1171 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9872 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.05 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.1171 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1585 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 90.7669 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 91.3283 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 102.2707 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 120.0268 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 120.6598 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 104.459 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 84.6801 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.4857 calculate D2E/DX2 analytically ! ! A25 A(2,14,5) 102.2707 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 120.6598 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 120.0268 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 84.6801 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 104.459 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4857 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 166.3428 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -166.3427 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) 57.9002 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 172.788 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -33.1674 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) -108.3436 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 6.5442 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 160.5888 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,5) -57.9002 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 33.1674 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -172.788 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,5) 108.3436 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -160.5888 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) -6.5442 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.2738 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -102.4959 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.2737 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 103.2304 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 102.496 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -103.2303 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) 171.7259 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 51.4697 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -62.4755 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,2) -73.0863 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 166.6576 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 52.7123 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,2) 49.4724 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -70.7838 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.271 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -49.4725 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.2711 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 70.7837 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) -171.726 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) 62.4754 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -51.4698 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) 73.0862 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -52.7124 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -166.6577 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323011 -0.703493 0.284780 2 6 0 -1.322938 0.703634 0.284771 3 1 0 -1.873783 -1.213286 1.074011 4 1 0 -1.873657 1.213494 1.073997 5 6 0 1.576682 0.692917 0.233855 6 1 0 2.078565 1.235813 -0.561992 7 1 0 1.470326 1.235843 1.166265 8 6 0 1.576610 -0.693076 0.233865 9 1 0 2.078437 -1.236036 -0.561975 10 1 0 1.470196 -1.235979 1.166281 11 6 0 -0.443975 -1.437052 -0.491160 12 1 0 -0.391341 -2.517385 -0.380026 13 1 0 -0.119846 -1.068495 -1.457713 14 6 0 -0.443826 1.437093 -0.491177 15 1 0 -0.119736 1.068490 -1.457727 16 1 0 -0.391080 2.517421 -0.380057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407128 0.000000 3 H 1.089093 2.144974 0.000000 4 H 2.144974 1.089093 2.426780 0.000000 5 C 3.218816 2.900087 4.030531 3.589105 0.000000 6 H 4.006076 3.545482 4.929061 4.277500 1.086276 7 H 3.512943 2.977012 4.146059 3.345330 1.084190 8 C 2.900086 3.218815 3.589105 4.030530 1.385993 9 H 3.545482 4.006076 4.277500 4.929060 2.146150 10 H 2.977011 3.512941 3.345329 4.146056 2.145086 11 C 1.383074 2.440734 2.131708 3.393980 3.024148 12 H 2.144803 3.418303 2.452046 4.269765 3.815233 13 H 2.148747 2.761182 3.083324 3.833129 2.973581 14 C 2.440734 1.383074 3.393979 2.131708 2.271987 15 H 2.761182 2.148747 3.833129 3.083324 2.424941 16 H 3.418303 2.144803 4.269765 2.452047 2.752779 6 7 8 9 10 6 H 0.000000 7 H 1.832164 0.000000 8 C 2.146150 2.145086 0.000000 9 H 2.471848 3.076815 1.086276 0.000000 10 H 3.076815 2.471821 1.084190 1.832164 0.000000 11 C 3.675926 3.681844 2.271987 2.531400 2.539999 12 H 4.496670 4.465819 2.752779 2.788326 2.738319 13 H 3.308348 3.837171 2.424941 2.379678 3.072724 14 C 2.531400 2.539999 3.024148 3.675927 3.681842 15 H 2.379678 3.072725 2.973582 3.308350 3.837171 16 H 2.788326 2.738318 3.815232 4.496670 4.465817 11 12 13 14 15 11 C 0.000000 12 H 1.087308 0.000000 13 H 1.084029 1.826034 0.000000 14 C 2.874145 3.956388 2.705019 0.000000 15 H 2.705019 3.754159 2.136986 1.084029 0.000000 16 H 3.956388 5.034806 3.754159 1.087308 1.826034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322812 -0.703563 -0.289834 2 6 0 1.322811 0.703565 -0.289834 3 1 0 1.870399 -1.213389 -1.081257 4 1 0 1.870397 1.213391 -1.081257 5 6 0 -1.576583 0.692995 -0.227327 6 1 0 -2.075252 1.235922 0.570516 7 1 0 -1.473927 1.235910 -1.160158 8 6 0 -1.576581 -0.692997 -0.227328 9 1 0 -2.075251 -1.235926 0.570514 10 1 0 -1.473923 -1.235911 -1.160159 11 6 0 0.446848 -1.437072 0.489618 12 1 0 0.393715 -2.517403 0.378703 13 1 0 0.126604 -1.068493 1.457457 14 6 0 0.446846 1.437073 0.489618 15 1 0 0.126604 1.068493 1.457457 16 1 0 0.393711 2.517403 0.378702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407923 3.4582070 2.2556044 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9861732446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "TC_DA_optfreq_berny_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543896539 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42155 Alpha occ. eigenvalues -- -0.40127 -0.39987 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00858 0.01958 0.09610 0.10980 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14672 0.15217 0.17259 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36493 0.43178 0.46602 0.50499 0.52393 Alpha virt. eigenvalues -- 0.55562 0.57714 0.58425 0.61578 0.62707 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67243 0.67545 0.73025 Alpha virt. eigenvalues -- 0.74535 0.82095 0.85455 0.86436 0.86461 Alpha virt. eigenvalues -- 0.86721 0.88478 0.89382 0.93856 0.95405 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05963 1.07024 Alpha virt. eigenvalues -- 1.11177 1.16086 1.23223 1.28861 1.38671 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52981 1.60935 1.61231 Alpha virt. eigenvalues -- 1.73963 1.76521 1.82969 1.92181 1.93228 Alpha virt. eigenvalues -- 1.96087 1.97573 1.99302 2.03561 2.05346 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19529 2.19768 2.25193 Alpha virt. eigenvalues -- 2.27798 2.27832 2.43195 2.52853 2.57667 Alpha virt. eigenvalues -- 2.60458 2.60929 2.67136 2.70070 2.87022 Alpha virt. eigenvalues -- 3.05002 4.12014 4.22903 4.27928 4.28738 Alpha virt. eigenvalues -- 4.43253 4.53699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789096 0.546467 0.369510 -0.045301 -0.022233 0.000524 2 C 0.546467 4.789096 -0.045301 0.369510 -0.013605 0.000308 3 H 0.369510 -0.045301 0.617449 -0.008006 -0.000100 0.000006 4 H -0.045301 0.369510 -0.008006 0.617449 0.000602 -0.000044 5 C -0.022233 -0.013605 -0.000100 0.000602 5.022968 0.376828 6 H 0.000524 0.000308 0.000006 -0.000044 0.376828 0.570631 7 H 0.000449 -0.002512 -0.000006 0.000400 0.382177 -0.042363 8 C -0.013605 -0.022233 0.000602 -0.000100 0.570244 -0.038178 9 H 0.000308 0.000524 -0.000044 0.000006 -0.038178 -0.008120 10 H -0.002512 0.000449 0.000400 -0.000006 -0.034305 0.004827 11 C 0.564488 -0.043060 -0.059615 0.006654 -0.014196 0.000869 12 H -0.026904 0.005470 -0.007312 -0.000159 0.000938 -0.000025 13 H -0.029610 -0.013391 0.005451 -0.000012 -0.006332 0.000434 14 C -0.043060 0.564488 0.006654 -0.059615 0.090718 -0.008641 15 H -0.013391 -0.029610 -0.000012 0.005451 -0.013438 -0.002768 16 H 0.005470 -0.026904 -0.000159 -0.007312 -0.004606 0.000387 7 8 9 10 11 12 1 C 0.000449 -0.013605 0.000308 -0.002512 0.564488 -0.026904 2 C -0.002512 -0.022233 0.000524 0.000449 -0.043060 0.005470 3 H -0.000006 0.000602 -0.000044 0.000400 -0.059615 -0.007312 4 H 0.000400 -0.000100 0.000006 -0.000006 0.006654 -0.000159 5 C 0.382177 0.570244 -0.038178 -0.034305 -0.014196 0.000938 6 H -0.042363 -0.038178 -0.008120 0.004827 0.000869 -0.000025 7 H 0.553339 -0.034305 0.004827 -0.007939 0.000601 -0.000024 8 C -0.034305 5.022968 0.376828 0.382177 0.090718 -0.004606 9 H 0.004827 0.376828 0.570631 -0.042363 -0.008641 0.000387 10 H -0.007939 0.382177 -0.042363 0.553339 -0.007010 -0.000781 11 C 0.000601 0.090718 -0.008641 -0.007010 5.097603 0.362274 12 H -0.000024 -0.004606 0.000387 -0.000781 0.362274 0.573359 13 H -0.000001 -0.013438 -0.002768 0.000918 0.370661 -0.043171 14 C -0.007010 -0.014196 0.000869 0.000601 -0.030630 0.000391 15 H 0.000918 -0.006332 0.000434 -0.000001 0.005833 -0.000092 16 H -0.000781 0.000938 -0.000025 -0.000024 0.000391 -0.000007 13 14 15 16 1 C -0.029610 -0.043060 -0.013391 0.005470 2 C -0.013391 0.564488 -0.029610 -0.026904 3 H 0.005451 0.006654 -0.000012 -0.000159 4 H -0.000012 -0.059615 0.005451 -0.007312 5 C -0.006332 0.090718 -0.013438 -0.004606 6 H 0.000434 -0.008641 -0.002768 0.000387 7 H -0.000001 -0.007010 0.000918 -0.000781 8 C -0.013438 -0.014196 -0.006332 0.000938 9 H -0.002768 0.000869 0.000434 -0.000025 10 H 0.000918 0.000601 -0.000001 -0.000024 11 C 0.370661 -0.030630 0.005833 0.000391 12 H -0.043171 0.000391 -0.000092 -0.000007 13 H 0.564565 0.005833 0.005134 -0.000092 14 C 0.005833 5.097602 0.370661 0.362274 15 H 0.005134 0.370661 0.564565 -0.043171 16 H -0.000092 0.362274 -0.043171 0.573359 Mulliken charges: 1 1 C -0.079697 2 C -0.079697 3 H 0.120485 4 H 0.120485 5 C -0.297483 6 H 0.145325 7 H 0.152229 8 C -0.297483 9 H 0.145325 10 H 0.152229 11 C -0.336940 12 H 0.140261 13 H 0.155820 14 C -0.336940 15 H 0.155819 16 H 0.140261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040788 2 C 0.040788 5 C 0.000072 8 C 0.000072 11 C -0.040859 14 C -0.040859 APT charges: 1 1 C -0.060640 2 C -0.060640 3 H 0.005080 4 H 0.005080 5 C -0.008300 6 H 0.004309 7 H -0.005139 8 C -0.008299 9 H 0.004309 10 H -0.005139 11 C 0.067134 12 H 0.002033 13 H -0.004478 14 C 0.067134 15 H -0.004478 16 H 0.002033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055560 2 C -0.055560 5 C -0.009130 8 C -0.009130 11 C 0.064690 14 C 0.064690 Electronic spatial extent (au): = 615.1384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3949 Y= 0.0000 Z= 0.0063 Tot= 0.3949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6287 ZZ= -36.6979 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9841 YY= 2.0267 ZZ= 0.9575 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6375 YYY= 0.0000 ZZZ= 0.1712 XYY= -1.1191 XXY= 0.0000 XXZ= -1.8819 XZZ= -1.1874 YZZ= 0.0000 YYZ= -1.1653 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1758 YYYY= -313.5758 ZZZZ= -102.5960 XXXY= 0.0000 XXXZ= -16.8006 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.7259 ZZZY= 0.0000 XXYY= -122.2828 XXZZ= -82.8087 YYZZ= -71.9576 XXYZ= 0.0000 YYXZ= -4.1440 ZZXY= 0.0000 N-N= 2.239861732446D+02 E-N=-9.900967585518D+02 KE= 2.321595812612D+02 Exact polarizability: 76.081 0.000 80.740 -6.778 0.000 50.535 Approx polarizability: 130.609 0.000 137.820 -12.352 0.000 74.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.3251 -6.1826 0.0007 0.0009 0.0011 9.5852 Low frequencies --- 19.9004 135.8145 203.8076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9372173 3.0780231 0.8386773 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.3248 135.7563 203.7946 Red. masses -- 8.2405 2.1661 3.9528 Frc consts -- 1.3399 0.0235 0.0967 IR Inten -- 5.7912 0.7235 0.9918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.02 -0.02 0.04 0.10 -0.05 0.06 2 6 -0.01 -0.07 -0.02 0.02 -0.02 -0.04 -0.10 -0.05 -0.06 3 1 0.09 -0.01 0.09 -0.03 -0.09 0.08 0.20 -0.04 0.13 4 1 0.09 0.01 0.09 0.03 -0.09 -0.08 -0.20 -0.04 -0.13 5 6 0.38 0.10 0.12 -0.09 -0.05 0.16 0.06 0.16 0.12 6 1 -0.09 -0.05 -0.06 -0.06 -0.29 0.35 0.04 0.02 0.21 7 1 -0.13 -0.04 -0.02 -0.21 0.20 0.29 -0.08 0.29 0.18 8 6 0.38 -0.10 0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.12 9 1 -0.09 0.05 -0.06 0.06 -0.29 -0.35 -0.04 0.02 -0.21 10 1 -0.13 0.04 -0.02 0.21 0.20 -0.29 0.08 0.29 -0.18 11 6 -0.36 0.12 -0.11 -0.09 0.06 0.05 0.22 -0.12 0.11 12 1 -0.24 0.10 -0.06 -0.10 0.06 0.13 0.31 -0.13 0.15 13 1 0.18 -0.03 0.14 -0.10 0.13 0.02 0.00 -0.07 0.01 14 6 -0.36 -0.12 -0.11 0.09 0.06 -0.05 -0.22 -0.12 -0.11 15 1 0.18 0.03 0.14 0.10 0.13 -0.02 0.00 -0.07 -0.01 16 1 -0.24 -0.10 -0.06 0.10 0.06 -0.13 -0.31 -0.13 -0.15 4 5 6 A A A Frequencies -- 284.5138 377.1996 404.7726 Red. masses -- 2.7208 2.5722 2.8944 Frc consts -- 0.1298 0.2156 0.2794 IR Inten -- 0.3284 0.1098 2.3297 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 3 1 0.37 0.03 0.22 0.15 -0.12 0.06 0.14 0.02 0.16 4 1 0.37 -0.03 0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 5 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 6 1 0.01 0.00 0.14 -0.04 0.01 0.01 0.31 -0.04 0.06 7 1 -0.27 -0.01 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 8 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 9 1 0.01 0.00 0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.06 10 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 11 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.02 12 1 -0.03 -0.03 -0.28 -0.06 0.20 0.33 0.12 0.02 0.07 13 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 14 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 15 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 16 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 -0.12 0.02 -0.07 7 8 9 A A A Frequencies -- 490.5273 591.2489 624.1914 Red. masses -- 2.5099 2.0016 1.0937 Frc consts -- 0.3558 0.4123 0.2511 IR Inten -- 0.6275 0.0142 1.6030 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 2 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 3 1 0.40 -0.04 0.34 -0.21 0.02 0.10 0.04 -0.01 0.00 4 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 0.04 0.01 0.00 5 6 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 6 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 -0.44 0.06 -0.24 7 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 8 6 0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 9 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 -0.44 -0.06 -0.24 10 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 0.06 0.07 11 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 12 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 -0.02 0.01 -0.06 13 1 -0.31 -0.09 -0.14 -0.08 -0.48 0.21 0.02 -0.02 0.00 14 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 15 1 0.31 -0.09 0.14 0.08 -0.48 -0.21 0.02 0.02 0.00 16 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 -0.02 -0.01 -0.06 10 11 12 A A A Frequencies -- 696.9608 782.5694 815.2556 Red. masses -- 1.2075 1.5038 1.1181 Frc consts -- 0.3456 0.5426 0.4378 IR Inten -- 24.2202 0.5145 0.1695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 3 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 4 1 0.37 0.05 0.29 0.12 0.02 0.14 -0.03 0.02 0.01 5 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 6 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 7 1 0.02 0.00 0.01 0.02 0.01 0.03 0.33 -0.05 0.06 8 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 9 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 10 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.33 0.05 0.06 11 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.03 12 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 13 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 14 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 15 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 16 1 0.32 0.09 0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 13 14 15 A A A Frequencies -- 855.3471 910.3875 951.6138 Red. masses -- 1.0296 1.1531 1.3749 Frc consts -- 0.4438 0.5631 0.7336 IR Inten -- 0.2456 13.8083 17.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 2 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 3 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 4 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 5 6 0.01 -0.01 -0.02 0.07 0.01 0.02 0.02 0.01 0.01 6 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 7 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 8 6 0.01 0.01 -0.02 -0.07 0.01 -0.02 0.02 -0.01 0.01 9 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 10 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 11 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 12 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 13 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 14 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 15 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 16 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 16 17 18 A A A Frequencies -- 971.5408 984.6573 992.3493 Red. masses -- 1.2878 1.3163 1.1337 Frc consts -- 0.7162 0.7519 0.6578 IR Inten -- 0.1511 2.8148 2.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.00 0.01 2 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.00 -0.01 3 1 -0.30 0.07 -0.16 0.25 -0.04 0.19 -0.12 -0.01 -0.06 4 1 -0.30 -0.07 -0.16 -0.25 -0.04 -0.19 0.12 -0.01 0.06 5 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 0.04 6 1 0.05 0.01 0.03 0.39 0.07 0.17 -0.29 0.06 -0.16 7 1 0.10 0.04 0.05 0.06 0.07 0.03 0.53 0.00 0.11 8 6 0.00 0.00 0.01 0.05 -0.02 0.04 0.05 -0.01 -0.04 9 1 0.05 -0.01 0.03 -0.39 0.07 -0.17 0.29 0.06 0.16 10 1 0.10 -0.04 0.05 -0.06 0.07 -0.03 -0.53 0.00 -0.11 11 6 -0.01 0.07 -0.05 0.06 0.00 0.04 0.04 -0.01 0.02 12 1 0.55 0.03 0.01 -0.32 0.04 -0.19 -0.15 0.01 -0.05 13 1 -0.20 -0.07 -0.07 -0.22 0.02 -0.07 -0.19 0.05 -0.08 14 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 -0.04 -0.01 -0.02 15 1 -0.20 0.07 -0.07 0.22 0.02 0.07 0.19 0.05 0.08 16 1 0.55 -0.03 0.01 0.32 0.04 0.19 0.15 0.01 0.05 19 20 21 A A A Frequencies -- 1011.0179 1016.8382 1110.3742 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7143 0.6856 1.1983 IR Inten -- 27.8134 5.3514 1.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 6 0.01 0.01 0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 3 1 0.08 0.07 0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 4 1 0.08 -0.07 0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 5 6 -0.05 0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.00 6 1 0.28 0.09 0.11 -0.22 -0.03 -0.10 -0.08 -0.04 -0.03 7 1 0.30 0.13 0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 8 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 9 1 0.28 -0.09 0.11 0.22 -0.03 0.10 -0.08 0.04 -0.03 10 1 0.30 -0.13 0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 11 6 -0.06 -0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 12 1 0.09 -0.06 0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.01 13 1 0.45 0.02 0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 14 6 -0.06 0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 15 1 0.45 -0.02 0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 16 1 0.09 0.06 0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 22 23 24 A A A Frequencies -- 1114.6095 1255.4676 1260.4754 Red. masses -- 1.5294 1.4108 1.7929 Frc consts -- 1.1195 1.3101 1.6783 IR Inten -- 0.4957 0.0406 0.1184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 6 0.02 0.08 -0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 3 1 0.12 0.32 -0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 4 1 -0.12 0.32 0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 5 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 6 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 7 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 8 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 9 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 10 1 0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 11 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 12 1 -0.38 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 13 1 0.22 0.21 -0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 14 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 15 1 -0.22 0.21 0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 16 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 25 26 27 A A A Frequencies -- 1281.3468 1326.9207 1454.9596 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2765 1.5200 0.8177 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 -0.05 -0.06 0.06 2 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.06 3 1 0.23 0.42 -0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 4 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 5 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 6 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 7 1 0.02 0.09 0.03 0.08 -0.21 -0.05 0.01 0.00 0.00 8 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 9 1 0.08 -0.12 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 10 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 -0.01 0.00 0.00 11 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 12 1 0.05 -0.01 0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 13 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 0.10 0.36 -0.10 14 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 15 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 -0.10 0.36 0.10 16 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 -0.20 0.05 0.40 28 29 30 A A A Frequencies -- 1492.4653 1514.3934 1567.9478 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1746 6.8510 2.5644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 3 1 0.00 0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 4 1 0.00 0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 5 6 0.01 -0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 6 1 -0.02 0.38 -0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 7 1 -0.19 0.40 0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 8 6 -0.01 -0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 9 1 0.02 0.38 0.31 0.03 0.11 0.10 0.03 0.27 0.27 10 1 0.19 0.40 -0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 11 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 12 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.25 13 1 -0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 14 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.04 15 1 0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 16 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.25 31 32 33 A A A Frequencies -- 1613.4844 1617.2388 3152.8052 Red. masses -- 2.4798 2.3648 1.0816 Frc consts -- 3.8037 3.6441 6.3342 IR Inten -- 1.3546 0.6247 4.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 3 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 4 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 5 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.21 -0.23 -0.01 0.00 -0.01 -0.02 0.02 0.03 7 1 -0.11 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 8 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.21 -0.23 0.01 0.00 0.01 0.02 0.02 -0.03 10 1 -0.11 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 11 6 -0.06 -0.09 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 12 1 0.07 -0.07 -0.22 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 13 1 0.06 0.36 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 14 6 -0.06 0.09 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 15 1 0.06 -0.36 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 16 1 0.07 0.07 -0.22 -0.16 -0.08 0.33 0.01 -0.20 0.02 34 35 36 A A A Frequencies -- 3162.2753 3163.1523 3170.4304 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2067 6.2759 6.2875 IR Inten -- 2.9492 23.2479 26.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 2 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 3 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 0.08 -0.07 -0.12 4 1 0.05 0.05 -0.07 0.19 0.18 -0.28 -0.08 -0.07 0.12 5 6 -0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 6 1 0.24 -0.27 -0.41 -0.03 0.04 0.06 0.08 -0.09 -0.14 7 1 -0.05 -0.19 0.33 0.01 0.03 -0.05 -0.02 -0.07 0.13 8 6 0.02 0.04 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 9 1 -0.24 -0.27 0.41 -0.03 -0.04 0.06 -0.08 -0.09 0.14 10 1 0.05 -0.19 -0.33 0.01 -0.03 -0.05 0.02 -0.07 -0.13 11 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 0.02 0.03 -0.03 12 1 0.01 0.15 0.02 0.02 0.48 0.06 -0.02 -0.51 -0.06 13 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 -0.12 0.15 0.35 14 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 -0.02 0.03 0.03 15 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 0.12 0.15 -0.35 16 1 -0.01 0.15 -0.02 0.02 -0.48 0.06 0.02 -0.51 0.06 37 38 39 A A A Frequencies -- 3174.5008 3177.4954 3239.1130 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3331 6.4421 6.8887 IR Inten -- 10.7290 7.4744 1.0759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.10 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 4 1 -0.10 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 5 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 6 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 7 1 0.05 0.20 -0.36 -0.01 -0.06 0.10 -0.06 -0.27 0.46 8 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 9 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 10 1 0.05 -0.20 -0.36 -0.01 0.06 0.10 0.06 -0.27 -0.46 11 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 12 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 13 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 14 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 15 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 16 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 40 41 42 A A A Frequencies -- 3244.7072 3247.1803 3263.4677 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1925 15.9274 22.2684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 4 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 6 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 7 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 8 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 9 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 10 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 11 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 12 1 0.03 0.43 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 13 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 14 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 15 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 16 1 0.03 -0.43 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.76309 521.87194 800.11424 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16597 0.10825 Rotational constants (GHZ): 4.34079 3.45821 2.25560 1 imaginary frequencies ignored. Zero-point vibrational energy 369080.0 (Joules/Mol) 88.21223 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.32 293.21 409.35 542.71 582.38 (Kelvin) 705.76 850.67 898.07 1002.77 1125.94 1172.97 1230.65 1309.84 1369.16 1397.83 1416.70 1427.77 1454.63 1463.00 1597.58 1603.67 1806.34 1813.54 1843.57 1909.14 2093.36 2147.32 2178.87 2255.92 2321.44 2326.84 4536.18 4549.80 4551.06 4561.54 4567.39 4571.70 4660.36 4668.40 4671.96 4695.40 Zero-point correction= 0.140575 (Hartree/Particle) Thermal correction to Energy= 0.146992 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111009 Sum of electronic and zero-point Energies= -234.403321 Sum of electronic and thermal Energies= -234.396904 Sum of electronic and thermal Enthalpies= -234.395960 Sum of electronic and thermal Free Energies= -234.432888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.802 77.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.462 18.840 11.938 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.870307D-51 -51.060328 -117.570749 Total V=0 0.397749D+14 13.599609 31.314258 Vib (Bot) 0.199640D-63 -63.699752 -146.674100 Vib (Bot) 1 0.149949D+01 0.175943 0.405124 Vib (Bot) 2 0.976982D+00 -0.010113 -0.023287 Vib (Bot) 3 0.674136D+00 -0.171252 -0.394323 Vib (Bot) 4 0.480273D+00 -0.318512 -0.733401 Vib (Bot) 5 0.438794D+00 -0.357740 -0.823726 Vib (Bot) 6 0.337860D+00 -0.471263 -1.085123 Vib (Bot) 7 0.254820D+00 -0.593766 -1.367198 Vib (V=0) 0.912398D+01 0.960185 2.210907 Vib (V=0) 1 0.208065D+01 0.318200 0.732682 Vib (V=0) 2 0.159749D+01 0.203439 0.468436 Vib (V=0) 3 0.133932D+01 0.126885 0.292163 Vib (V=0) 4 0.119330D+01 0.076749 0.176721 Vib (V=0) 5 0.116524D+01 0.066414 0.152924 Vib (V=0) 6 0.110345D+01 0.042752 0.098440 Vib (V=0) 7 0.106119D+01 0.025793 0.059390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149151D+06 5.173627 11.912717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012320 -0.000003163 0.000014574 2 6 -0.000012303 0.000003171 0.000014605 3 1 -0.000007256 0.000001654 -0.000004655 4 1 -0.000007264 -0.000001667 -0.000004661 5 6 -0.000027801 0.000043208 -0.000025726 6 1 0.000017235 -0.000002858 0.000001958 7 1 -0.000006666 0.000002413 0.000003567 8 6 -0.000027710 -0.000043219 -0.000025700 9 1 0.000017190 0.000002842 0.000001944 10 1 -0.000006627 -0.000002416 0.000003580 11 6 0.000047214 -0.000007837 0.000021161 12 1 -0.000012362 -0.000000564 -0.000007759 13 1 0.000001895 0.000001229 -0.000003138 14 6 0.000047259 0.000007880 0.000021147 15 1 0.000001917 -0.000001233 -0.000003133 16 1 -0.000012399 0.000000560 -0.000007764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047259 RMS 0.000017189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039543 RMS 0.000008384 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 --- -0.03355 0.00165 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02535 0.02567 Eigenvalues --- 0.02961 0.02975 0.03372 0.04377 0.04885 Eigenvalues --- 0.04979 0.05176 0.05481 0.05593 0.05769 Eigenvalues --- 0.06088 0.06488 0.07457 0.09204 0.12113 Eigenvalues --- 0.12624 0.14236 0.16779 0.35299 0.35388 Eigenvalues --- 0.35948 0.35978 0.36007 0.36032 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37581 0.46104 Eigenvalues --- 0.46306 0.50334 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D7 1 0.58143 0.58143 -0.18805 0.18805 0.17697 D12 D10 D15 A23 A28 1 -0.17697 0.15008 -0.15008 -0.11816 -0.11816 Angle between quadratic step and forces= 79.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022271 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65909 0.00001 0.00000 0.00011 0.00011 2.65920 R2 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61363 0.00002 0.00000 -0.00005 -0.00005 2.61359 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61363 0.00002 0.00000 -0.00005 -0.00005 2.61359 R6 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R7 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R8 2.61915 0.00004 0.00000 -0.00004 -0.00004 2.61911 R9 4.29343 -0.00002 0.00000 0.00062 0.00062 4.29405 R10 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R11 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R12 4.29343 -0.00002 0.00000 0.00062 0.00062 4.29405 R13 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R14 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R15 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 A1 2.05796 0.00000 0.00000 -0.00003 -0.00003 2.05793 A2 2.12981 0.00000 0.00000 0.00006 0.00006 2.12987 A3 2.07112 0.00000 0.00000 0.00003 0.00003 2.07115 A4 2.05796 0.00000 0.00000 -0.00003 -0.00003 2.05793 A5 2.12981 0.00000 0.00000 0.00006 0.00006 2.12987 A6 2.07112 0.00000 0.00000 0.00003 0.00003 2.07115 A7 2.00990 0.00000 0.00000 0.00006 0.00006 2.00995 A8 2.09417 0.00000 0.00000 -0.00002 -0.00002 2.09416 A9 1.58418 0.00001 0.00000 0.00025 0.00025 1.58444 A10 2.09527 0.00000 0.00000 0.00004 0.00004 2.09531 A11 1.59398 -0.00001 0.00000 -0.00044 -0.00044 1.59354 A12 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A13 2.09417 0.00000 0.00000 -0.00002 -0.00002 2.09416 A14 2.09527 0.00000 0.00000 0.00004 0.00004 2.09531 A15 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A16 2.00990 0.00000 0.00000 0.00006 0.00006 2.00995 A17 1.58418 0.00001 0.00000 0.00025 0.00025 1.58444 A18 1.59398 -0.00001 0.00000 -0.00044 -0.00044 1.59354 A19 1.78496 0.00001 0.00000 0.00004 0.00004 1.78500 A20 2.09486 0.00000 0.00000 -0.00001 -0.00001 2.09485 A21 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A22 1.82315 0.00001 0.00000 0.00029 0.00029 1.82344 A23 1.47795 -0.00001 0.00000 -0.00037 -0.00037 1.47758 A24 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 A25 1.78496 0.00001 0.00000 0.00004 0.00004 1.78500 A26 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A27 2.09486 0.00000 0.00000 -0.00001 -0.00001 2.09485 A28 1.47795 -0.00001 0.00000 -0.00037 -0.00037 1.47758 A29 1.82315 0.00001 0.00000 0.00029 0.00029 1.82344 A30 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90323 0.00000 0.00000 0.00030 0.00030 2.90353 D3 -2.90323 0.00000 0.00000 -0.00030 -0.00030 -2.90353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01055 -0.00001 0.00000 -0.00007 -0.00007 1.01048 D6 3.01572 0.00001 0.00000 0.00032 0.00032 3.01604 D7 -0.57888 0.00000 0.00000 0.00034 0.00034 -0.57854 D8 -1.89095 -0.00001 0.00000 -0.00037 -0.00037 -1.89132 D9 0.11422 0.00001 0.00000 0.00002 0.00002 0.11424 D10 2.80280 -0.00001 0.00000 0.00004 0.00004 2.80285 D11 -1.01055 0.00001 0.00000 0.00007 0.00007 -1.01048 D12 0.57888 0.00000 0.00000 -0.00034 -0.00034 0.57854 D13 -3.01572 -0.00001 0.00000 -0.00032 -0.00032 -3.01604 D14 1.89095 0.00001 0.00000 0.00037 0.00037 1.89132 D15 -2.80280 0.00001 0.00000 -0.00004 -0.00004 -2.80285 D16 -0.11422 -0.00001 0.00000 -0.00002 -0.00002 -0.11424 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.69259 -0.00001 0.00000 0.00022 0.00022 2.69281 D19 -1.78889 -0.00001 0.00000 -0.00031 -0.00031 -1.78920 D20 -2.69258 0.00001 0.00000 -0.00022 -0.00022 -2.69281 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.80171 -0.00001 0.00000 -0.00053 -0.00053 1.80118 D23 1.78889 0.00001 0.00000 0.00031 0.00031 1.78920 D24 -1.80171 0.00001 0.00000 0.00053 0.00053 -1.80118 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.99718 0.00000 0.00000 -0.00001 -0.00001 2.99717 D27 0.89832 0.00000 0.00000 0.00005 0.00005 0.89837 D28 -1.09040 0.00000 0.00000 0.00013 0.00013 -1.09027 D29 -1.27560 0.00000 0.00000 0.00005 0.00005 -1.27555 D30 2.90872 0.00000 0.00000 0.00011 0.00011 2.90883 D31 0.92000 0.00000 0.00000 0.00018 0.00018 0.92019 D32 0.86346 0.00000 0.00000 -0.00010 -0.00010 0.86336 D33 -1.23541 0.00000 0.00000 -0.00004 -0.00004 -1.23545 D34 3.05906 0.00000 0.00000 0.00004 0.00004 3.05910 D35 -0.86346 0.00000 0.00000 0.00010 0.00010 -0.86336 D36 -3.05906 0.00000 0.00000 -0.00004 -0.00004 -3.05910 D37 1.23541 0.00000 0.00000 0.00004 0.00004 1.23545 D38 -2.99718 0.00000 0.00000 0.00001 0.00001 -2.99717 D39 1.09040 0.00000 0.00000 -0.00013 -0.00013 1.09027 D40 -0.89832 0.00000 0.00000 -0.00005 -0.00005 -0.89837 D41 1.27559 0.00000 0.00000 -0.00004 -0.00004 1.27555 D42 -0.92000 0.00000 0.00000 -0.00018 -0.00018 -0.92019 D43 -2.90872 0.00000 0.00000 -0.00011 -0.00011 -2.90883 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.367621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.386 -DE/DX = 0.0 ! ! R9 R(5,14) 2.272 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(8,11) 2.272 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9123 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.0289 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.6663 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9123 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.0289 -DE/DX = 0.0 ! ! A6 A(4,2,14) 118.6663 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1585 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9872 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.7669 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.05 -DE/DX = 0.0 ! ! A11 A(7,5,14) 91.3283 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.1171 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9872 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.05 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.1171 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1585 -DE/DX = 0.0 ! ! A17 A(9,8,11) 90.7669 -DE/DX = 0.0 ! ! A18 A(10,8,11) 91.3283 -DE/DX = 0.0 ! ! A19 A(1,11,8) 102.2707 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.0268 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.6598 -DE/DX = 0.0 ! ! A22 A(8,11,12) 104.459 -DE/DX = 0.0 ! ! A23 A(8,11,13) 84.6801 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.4857 -DE/DX = 0.0 ! ! A25 A(2,14,5) 102.2707 -DE/DX = 0.0 ! ! A26 A(2,14,15) 120.6598 -DE/DX = 0.0 ! ! A27 A(2,14,16) 120.0268 -DE/DX = 0.0 ! ! A28 A(5,14,15) 84.6801 -DE/DX = 0.0 ! ! A29 A(5,14,16) 104.459 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4857 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 166.3428 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -166.3427 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) 57.9002 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 172.788 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -33.1674 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) -108.3436 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 6.5442 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 160.5888 -DE/DX = 0.0 ! ! D11 D(1,2,14,5) -57.9002 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 33.1674 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -172.788 -DE/DX = 0.0 ! ! D14 D(4,2,14,5) 108.3436 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -160.5888 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) -6.5442 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0001 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2738 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.4959 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.2737 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.2304 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 102.496 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -103.2303 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) 0.0001 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) 171.7259 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 51.4697 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.4755 -DE/DX = 0.0 ! ! D29 D(7,5,14,2) -73.0863 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 166.6576 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7123 -DE/DX = 0.0 ! ! D32 D(8,5,14,2) 49.4724 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -70.7838 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.271 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -49.4725 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2711 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 70.7837 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) -171.726 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 62.4754 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -51.4698 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) 73.0862 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -52.7124 -DE/DX = 0.0 ! ! 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I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 9 minutes 1.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 16:55:31 2014.