Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2014 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcall,ts) rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97753 1.2059 -0.25662 H -0.82336 1.27799 -1.3173 H -1.3016 2.12531 0.1988 C -1.41242 -0.00049 0.27775 H -1.80417 -0.00075 1.27974 C -0.97664 -1.20647 -0.25695 H -0.82232 -1.27796 -1.31764 H -1.30006 -2.12632 0.19806 C 0.97741 -1.20584 0.25693 H 0.823 -1.27745 1.3176 H 1.30156 -2.1254 -0.19813 C 1.41244 0.00038 -0.2777 H 1.80422 0.00036 -1.27967 C 0.97674 1.20647 0.25661 H 0.82258 1.2784 1.3173 H 1.30015 2.1261 -0.19887 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8153 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8804 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4293 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0072 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5769 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.848 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.192 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.501 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1935 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8709 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0155 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.841 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8175 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4434 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5682 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.436 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5751 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8434 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8231 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.872 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0079 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1917 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5019 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1917 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.853 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4318 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5696 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8743 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0077 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8207 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4995 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8016 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0784 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7773 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2372 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4617 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3907 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 172.2639 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.5115 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8615 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 56.5162 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.2363 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9589 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.3864 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.8612 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.7921 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7843 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4804 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.5093 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0858 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2181 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3443 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8984 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9974 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -172.3134 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.5562 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.3449 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.5615 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 59.1958 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.9032 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2193 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4754 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.5152 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.7901 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0915 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7862 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4581 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8092 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7683 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2366 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4961 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977529 1.205897 -0.256619 2 1 0 -0.823364 1.277992 -1.317296 3 1 0 -1.301604 2.125314 0.198804 4 6 0 -1.412418 -0.000494 0.277746 5 1 0 -1.804169 -0.000752 1.279735 6 6 0 -0.976638 -1.206468 -0.256951 7 1 0 -0.822323 -1.277958 -1.317642 8 1 0 -1.300056 -2.126324 0.198059 9 6 0 0.977408 -1.205839 0.256930 10 1 0 0.823002 -1.277448 1.317599 11 1 0 1.301561 -2.125397 -0.198129 12 6 0 1.412441 0.000382 -0.277698 13 1 0 1.804223 0.000364 -1.279674 14 6 0 0.976738 1.206473 0.256611 15 1 0 0.822577 1.278400 1.317295 16 1 0 1.300145 2.126095 -0.198866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075994 1.801451 0.000000 4 C 1.389264 2.127362 2.130158 0.000000 5 H 2.121254 3.056425 2.437445 1.075849 0.000000 6 C 2.412365 2.705617 3.378474 1.389309 2.121312 7 H 2.705438 2.555950 3.756538 2.127296 3.056410 8 H 3.378528 3.756714 4.251638 2.130288 2.437665 9 C 3.146741 3.448244 4.036565 2.676669 3.199302 10 H 3.447764 4.022868 4.164666 2.776510 2.921201 11 H 4.036730 4.165441 5.000257 3.479562 4.042741 12 C 2.676876 2.777026 3.479717 2.878949 3.573819 13 H 3.199702 2.921979 4.043201 3.573841 4.423920 14 C 2.020536 2.392209 2.457326 2.676805 3.199628 15 H 2.392247 3.106476 2.545669 2.776947 2.921889 16 H 2.457214 2.545477 2.631965 3.479589 4.043081 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075996 1.801473 0.000000 9 C 2.020488 2.392386 2.457153 0.000000 10 H 2.392269 3.106701 2.545847 1.074238 0.000000 11 H 2.457251 2.546045 2.631611 1.075984 1.801518 12 C 2.676680 2.776654 3.479492 1.389262 2.127266 13 H 3.199311 2.921351 4.042653 2.121250 3.056375 14 C 3.146698 3.447795 4.036676 2.412312 2.705401 15 H 3.448187 4.022879 4.165382 2.705511 2.555848 16 H 4.036470 4.164626 5.000166 3.378416 3.756519 11 12 13 14 15 11 H 0.000000 12 C 2.130155 0.000000 13 H 2.437472 1.075848 0.000000 14 C 3.378410 1.389237 2.121227 0.000000 15 H 3.756564 2.127269 3.056346 1.074239 0.000000 16 H 4.251492 2.130136 2.437411 1.075991 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977526 1.205899 -0.256619 2 1 0 -0.823361 1.277994 -1.317296 3 1 0 -1.301599 2.125317 0.198804 4 6 0 -1.412418 -0.000491 0.277746 5 1 0 -1.804169 -0.000748 1.279735 6 6 0 -0.976641 -1.206466 -0.256951 7 1 0 -0.822326 -1.277956 -1.317642 8 1 0 -1.300061 -2.126321 0.198059 9 6 0 0.977405 -1.205841 0.256930 10 1 0 0.822999 -1.277450 1.317599 11 1 0 1.301556 -2.125400 -0.198129 12 6 0 1.412441 0.000379 -0.277698 13 1 0 1.804223 0.000360 -1.279674 14 6 0 0.976741 1.206471 0.256611 15 1 0 0.822580 1.278398 1.317295 16 1 0 1.300150 2.126092 -0.198866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906698 4.0337153 2.4716842 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7596168490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554467516 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D+02 7.11D+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= 1.34D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-08 8.00D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 65.85 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 -- -10.18064 -10.18063 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36275 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33796 -0.25143 -0.19863 Alpha virt. eigenvalues -- 0.00316 0.05039 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15286 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22947 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36530 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57458 0.57526 0.60768 0.63214 Alpha virt. eigenvalues -- 0.63416 0.65707 0.67287 0.73332 0.75326 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82566 0.85339 0.87111 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91304 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96038 0.97171 0.99105 1.07671 1.17177 Alpha virt. eigenvalues -- 1.18929 1.22742 1.23586 1.37996 1.39786 Alpha virt. eigenvalues -- 1.41917 1.54304 1.56235 1.56325 1.73331 Alpha virt. eigenvalues -- 1.74433 1.74776 1.79714 1.81799 1.90162 Alpha virt. eigenvalues -- 1.99391 2.02591 2.04833 2.07412 2.08749 Alpha virt. eigenvalues -- 2.10249 2.24495 2.27062 2.27318 2.27762 Alpha virt. eigenvalues -- 2.30200 2.30996 2.33058 2.50894 2.54264 Alpha virt. eigenvalues -- 2.60299 2.60510 2.77897 2.81350 2.86800 Alpha virt. eigenvalues -- 2.89757 4.17403 4.27042 4.28239 4.41851 Alpha virt. eigenvalues -- 4.42269 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088276 0.377043 0.362205 0.566702 -0.054910 -0.046231 2 H 0.377043 0.571790 -0.042448 -0.033447 0.005997 -0.009276 3 H 0.362205 -0.042448 0.574624 -0.028271 -0.007556 0.005824 4 C 0.566702 -0.033447 -0.028271 4.786327 0.379945 0.566664 5 H -0.054910 0.005997 -0.007556 0.379945 0.617809 -0.054910 6 C -0.046231 -0.009276 0.005824 0.566664 -0.054910 5.088302 7 H -0.009277 0.005322 -0.000096 -0.033455 0.005997 0.377038 8 H 0.005823 -0.000096 -0.000231 -0.028265 -0.007552 0.362201 9 C -0.023388 -0.000205 0.000595 -0.038321 -0.001125 0.137343 10 H -0.000205 0.000080 -0.000044 -0.006982 0.001553 -0.020634 11 H 0.000595 -0.000044 -0.000002 0.001937 -0.000045 -0.008700 12 C -0.038320 -0.006978 0.001937 -0.052450 -0.000373 -0.038324 13 H -0.001120 0.001550 -0.000045 -0.000374 0.000027 -0.001125 14 C 0.137311 -0.020628 -0.008694 -0.038326 -0.001121 -0.023394 15 H -0.020627 0.002259 -0.002028 -0.006981 0.001550 -0.000205 16 H -0.008698 -0.002028 -0.000772 0.001937 -0.000045 0.000595 7 8 9 10 11 12 1 C -0.009277 0.005823 -0.023388 -0.000205 0.000595 -0.038320 2 H 0.005322 -0.000096 -0.000205 0.000080 -0.000044 -0.006978 3 H -0.000096 -0.000231 0.000595 -0.000044 -0.000002 0.001937 4 C -0.033455 -0.028265 -0.038321 -0.006982 0.001937 -0.052450 5 H 0.005997 -0.007552 -0.001125 0.001553 -0.000045 -0.000373 6 C 0.377038 0.362201 0.137343 -0.020634 -0.008700 -0.038324 7 H 0.571795 -0.042442 -0.020625 0.002259 -0.002024 -0.006978 8 H -0.042442 0.574608 -0.008702 -0.002025 -0.000774 0.001937 9 C -0.020625 -0.008702 5.088275 0.377039 0.362202 0.566674 10 H 0.002259 -0.002025 0.377039 0.571802 -0.042436 -0.033458 11 H -0.002024 -0.000774 0.362202 -0.042436 0.574608 -0.028269 12 C -0.006978 0.001937 0.566674 -0.033458 -0.028269 4.786293 13 H 0.001552 -0.000045 -0.054913 0.005999 -0.007555 0.379947 14 C -0.000205 0.000595 -0.046236 -0.009278 0.005825 0.566717 15 H 0.000080 -0.000044 -0.009280 0.005324 -0.000096 -0.033452 16 H -0.000044 -0.000002 0.005825 -0.000096 -0.000231 -0.028274 13 14 15 16 1 C -0.001120 0.137311 -0.020627 -0.008698 2 H 0.001550 -0.020628 0.002259 -0.002028 3 H -0.000045 -0.008694 -0.002028 -0.000772 4 C -0.000374 -0.038326 -0.006981 0.001937 5 H 0.000027 -0.001121 0.001550 -0.000045 6 C -0.001125 -0.023394 -0.000205 0.000595 7 H 0.001552 -0.000205 0.000080 -0.000044 8 H -0.000045 0.000595 -0.000044 -0.000002 9 C -0.054913 -0.046236 -0.009280 0.005825 10 H 0.005999 -0.009278 0.005324 -0.000096 11 H -0.007555 0.005825 -0.000096 -0.000231 12 C 0.379947 0.566717 -0.033452 -0.028274 13 H 0.617828 -0.054914 0.005998 -0.007558 14 C -0.054914 5.088283 0.377044 0.362205 15 H 0.005998 0.377044 0.571794 -0.042441 16 H -0.007558 0.362205 -0.042441 0.574625 Mulliken charges: 1 1 C -0.335179 2 H 0.151110 3 H 0.145002 4 C -0.036640 5 H 0.114758 6 C -0.335167 7 H 0.151103 8 H 0.145015 9 C -0.335160 10 H 0.151103 11 H 0.145011 12 C -0.036627 13 H 0.114749 14 C -0.335185 15 H 0.151105 16 H 0.145002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039067 4 C 0.078118 6 C -0.039049 9 C -0.039046 12 C 0.078122 14 C -0.039078 APT charges: 1 1 C 0.104944 2 H -0.022425 3 H 0.001585 4 C -0.176689 5 H 0.008499 6 C 0.104914 7 H -0.022435 8 H 0.001607 9 C 0.104966 10 H -0.022434 11 H 0.001603 12 C -0.176713 13 H 0.008491 14 C 0.104923 15 H -0.022428 16 H 0.001591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084104 4 C -0.168190 6 C 0.084086 9 C 0.084134 12 C -0.168221 14 C 0.084087 Electronic spatial extent (au): = 567.5857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2005 YY= -35.4639 ZZ= -36.1375 XY= -0.0024 XZ= -1.7060 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2665 YY= 2.4700 ZZ= 1.7965 XY= -0.0024 XZ= -1.7060 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0023 ZZZ= 0.0001 XYY= -0.0005 XXY= -0.0012 XXZ= -0.0002 XZZ= -0.0002 YZZ= 0.0013 YYZ= -0.0009 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7096 YYYY= -312.4181 ZZZZ= -90.7581 XXXY= -0.0166 XXXZ= -10.3629 YYYX= -0.0050 YYYZ= -0.0043 ZZZX= -1.5175 ZZZY= -0.0007 XXYY= -110.9258 XXZZ= -72.9742 YYZZ= -69.1462 XXYZ= -0.0004 YYXZ= -3.5255 ZZXY= -0.0002 N-N= 2.317596168490D+02 E-N=-1.005914596351D+03 KE= 2.325127511559D+02 Exact polarizability: 70.003 -0.002 75.265 -5.137 -0.002 52.277 Approx polarizability: 123.969 0.000 120.973 -11.610 -0.004 77.544 Calling FoFJK, ICntrl= 100127 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 0.005829670 0.002149092 0.004185584 2 1 0.000694053 0.001035052 -0.009240579 3 1 -0.003734772 0.008016796 0.002753755 4 6 -0.009036322 -0.000028157 -0.004171272 5 1 -0.002582287 -0.000004210 0.009830537 6 6 0.005835724 -0.002122280 0.004210071 7 1 0.000703866 -0.001042403 -0.009243749 8 1 -0.003739465 -0.008011799 0.002750599 9 6 -0.005842987 -0.002149907 -0.004197147 10 1 -0.000696262 -0.001049187 0.009243612 11 1 0.003738301 -0.008025638 -0.002745627 12 6 0.009042040 -0.000000180 0.004134340 13 1 0.002584839 -0.000002471 -0.009832074 14 6 -0.005833341 0.002166358 -0.004174660 15 1 -0.000699359 0.001046927 0.009242664 16 1 0.003736305 0.008022007 -0.002746054 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832074 RMS 0.005245690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012672056 RMS 0.004218374 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03857 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02510 0.02618 0.03857 0.03977 Eigenvalues --- 0.04160 0.04304 0.05333 0.05412 0.05421 Eigenvalues --- 0.05606 0.05684 0.05846 0.06159 0.06829 Eigenvalues --- 0.06983 0.07276 0.08291 0.10893 0.11935 Eigenvalues --- 0.13776 0.14646 0.15279 0.37525 0.37939 Eigenvalues --- 0.38062 0.38168 0.38196 0.38308 0.38315 Eigenvalues --- 0.38600 0.38672 0.38733 0.38941 0.45589 Eigenvalues --- 0.49276 0.51986 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D39 D36 1 -0.56470 0.56463 0.11326 0.11320 0.11320 D4 D20 D35 D3 D42 1 0.11317 0.11034 0.11033 0.11029 0.11028 RFO step: Lambda0=7.656256462D-10 Lambda=-4.49440464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622705 RMS(Int)= 0.00045756 Iteration 2 RMS(Cart)= 0.00033388 RMS(Int)= 0.00027567 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R2 2.03333 0.00914 0.00000 0.02415 0.02415 2.05748 R3 2.62533 0.01265 0.00000 0.02840 0.02839 2.65372 R4 3.81826 0.00278 0.00000 -0.04504 -0.04504 3.77322 R5 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R6 2.62541 0.01261 0.00000 0.02830 0.02830 2.65372 R7 2.03002 0.00929 0.00000 0.02478 0.02478 2.05479 R8 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R9 3.81817 0.00277 0.00000 -0.04493 -0.04493 3.77324 R10 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R11 2.03331 0.00915 0.00000 0.02416 0.02416 2.05748 R12 2.62533 0.01266 0.00000 0.02839 0.02839 2.65371 R13 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R14 2.62528 0.01267 0.00000 0.02844 0.02844 2.65372 R15 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R16 2.03333 0.00915 0.00000 0.02415 0.02415 2.05748 A1 1.98645 -0.00041 0.00000 -0.01477 -0.01531 1.97114 A2 2.07485 -0.00032 0.00000 -0.01073 -0.01126 2.06360 A3 1.68301 -0.00026 0.00000 0.01186 0.01199 1.69500 A4 2.07707 0.00005 0.00000 -0.00687 -0.00756 2.06951 A5 1.75540 0.00085 0.00000 0.02417 0.02416 1.77955 A6 1.77758 0.00059 0.00000 0.02122 0.02121 1.79879 A7 2.06284 -0.00025 0.00000 -0.00635 -0.00672 2.05612 A8 2.10314 0.00017 0.00000 -0.00437 -0.00502 2.09812 A9 2.06287 -0.00025 0.00000 -0.00638 -0.00675 2.05611 A10 2.07469 -0.00032 0.00000 -0.01059 -0.01111 2.06358 A11 2.07721 0.00004 0.00000 -0.00696 -0.00766 2.06956 A12 1.77746 0.00060 0.00000 0.02126 0.02125 1.79871 A13 1.98649 -0.00041 0.00000 -0.01480 -0.01534 1.97116 A14 1.68325 -0.00027 0.00000 0.01164 0.01177 1.69503 A15 1.75525 0.00086 0.00000 0.02431 0.02429 1.77954 A16 1.68313 -0.00026 0.00000 0.01177 0.01190 1.69503 A17 1.75537 0.00086 0.00000 0.02420 0.02418 1.77955 A18 1.77750 0.00059 0.00000 0.02122 0.02121 1.79872 A19 1.98659 -0.00042 0.00000 -0.01489 -0.01543 1.97116 A20 2.07471 -0.00032 0.00000 -0.01061 -0.01114 2.06357 A21 2.07708 0.00005 0.00000 -0.00683 -0.00753 2.06955 A22 2.06283 -0.00025 0.00000 -0.00635 -0.00672 2.05611 A23 2.10315 0.00017 0.00000 -0.00438 -0.00503 2.09812 A24 2.06283 -0.00024 0.00000 -0.00635 -0.00673 2.05611 A25 1.77767 0.00057 0.00000 0.02113 0.02112 1.79879 A26 1.68305 -0.00026 0.00000 0.01182 0.01194 1.69500 A27 1.75527 0.00086 0.00000 0.02428 0.02426 1.77953 A28 2.07475 -0.00031 0.00000 -0.01062 -0.01115 2.06360 A29 2.07708 0.00005 0.00000 -0.00687 -0.00757 2.06951 A30 1.98655 -0.00042 0.00000 -0.01486 -0.01540 1.97115 D1 -2.87106 0.00010 0.00000 0.00812 0.00794 -2.86311 D2 0.62486 0.00117 0.00000 0.06316 0.06291 0.68777 D3 -0.31553 -0.00129 0.00000 -0.05604 -0.05583 -0.37136 D4 -3.10280 -0.00022 0.00000 -0.00100 -0.00086 -3.10366 D5 1.59239 0.00015 0.00000 -0.01545 -0.01542 1.57697 D6 -1.19488 0.00123 0.00000 0.03959 0.03955 -1.15533 D7 -1.15874 -0.00039 0.00000 -0.01005 -0.01021 -1.16895 D8 3.00657 -0.00013 0.00000 -0.00806 -0.00812 2.99845 D9 0.98631 0.00019 0.00000 -0.00093 -0.00085 0.98546 D10 3.10427 -0.00008 0.00000 -0.00300 -0.00303 3.10124 D11 0.98639 0.00018 0.00000 -0.00101 -0.00093 0.98546 D12 -1.03387 0.00050 0.00000 0.00613 0.00634 -1.02753 D13 0.95921 -0.00066 0.00000 -0.01212 -0.01239 0.94683 D14 -1.15866 -0.00040 0.00000 -0.01013 -0.01029 -1.16895 D15 3.10426 -0.00008 0.00000 -0.00300 -0.00302 3.10124 D16 -0.62469 -0.00117 0.00000 -0.06315 -0.06291 -0.68760 D17 3.10292 0.00022 0.00000 0.00097 0.00083 3.10375 D18 1.19521 -0.00123 0.00000 -0.03977 -0.03973 1.15548 D19 2.87123 -0.00009 0.00000 -0.00812 -0.00794 2.86329 D20 0.31566 0.00130 0.00000 0.05600 0.05579 0.37145 D21 -1.59206 -0.00016 0.00000 0.01527 0.01523 -1.57683 D22 1.15793 0.00040 0.00000 0.01048 0.01064 1.16857 D23 -3.10491 0.00008 0.00000 0.00329 0.00332 -3.10160 D24 -0.95989 0.00066 0.00000 0.01246 0.01272 -0.94716 D25 -3.00744 0.00013 0.00000 0.00851 0.00856 -2.99887 D26 -0.98709 -0.00019 0.00000 0.00131 0.00124 -0.98586 D27 1.15794 0.00040 0.00000 0.01048 0.01064 1.16858 D28 -0.98718 -0.00018 0.00000 0.00140 0.00132 -0.98586 D29 1.03316 -0.00050 0.00000 -0.00579 -0.00601 1.02716 D30 -3.10500 0.00008 0.00000 0.00338 0.00340 -3.10160 D31 -1.59208 -0.00016 0.00000 0.01529 0.01525 -1.57682 D32 1.19512 -0.00123 0.00000 -0.03968 -0.03965 1.15547 D33 2.87133 -0.00010 0.00000 -0.00822 -0.00804 2.86329 D34 -0.62466 -0.00117 0.00000 -0.06319 -0.06294 -0.68760 D35 0.31576 0.00129 0.00000 0.05592 0.05571 0.37147 D36 3.10295 0.00022 0.00000 0.00095 0.00081 3.10376 D37 -1.19482 0.00123 0.00000 0.03953 0.03949 -1.15532 D38 0.62499 0.00116 0.00000 0.06303 0.06278 0.68777 D39 -3.10264 -0.00022 0.00000 -0.00113 -0.00099 -3.10363 D40 1.59238 0.00016 0.00000 -0.01544 -0.01541 1.57697 D41 -2.87100 0.00009 0.00000 0.00806 0.00788 -2.86311 D42 -0.31544 -0.00129 0.00000 -0.05610 -0.05589 -0.37133 Item Value Threshold Converged? Maximum Force 0.012672 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.036710 0.001800 NO RMS Displacement 0.016086 0.001200 NO Predicted change in Energy=-2.374814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966931 1.217164 -0.249999 2 1 0 -0.827872 1.294367 -1.325655 3 1 0 -1.316763 2.144677 0.200290 4 6 0 -1.430014 -0.000484 0.274324 5 1 0 -1.818045 -0.000690 1.292549 6 6 0 -0.966117 -1.217744 -0.250175 7 1 0 -0.826855 -1.294623 -1.325827 8 1 0 -1.315368 -2.145585 0.199886 9 6 0 0.966896 -1.217127 0.250147 10 1 0 0.827683 -1.294106 1.325798 11 1 0 1.316756 -2.144733 -0.199924 12 6 0 1.430014 0.000436 -0.274330 13 1 0 1.818046 0.000497 -1.292555 14 6 0 0.966153 1.217780 0.250004 15 1 0 0.827040 1.294888 1.325659 16 1 0 1.315374 2.145521 -0.200288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087352 0.000000 3 H 1.088771 1.813987 0.000000 4 C 1.404290 2.144563 2.149424 0.000000 5 H 2.141733 3.084251 2.459047 1.089656 0.000000 6 C 2.434908 2.736141 3.410534 1.404286 2.141728 7 H 2.736075 2.588991 3.794447 2.144546 3.084252 8 H 3.410556 3.794496 4.290262 2.149452 2.459100 9 C 3.148906 3.465826 4.064395 2.688119 3.212821 10 H 3.465582 4.058480 4.206025 2.806467 2.945151 11 H 4.064491 4.206437 5.049221 3.516740 4.080609 12 C 2.688190 2.806705 3.516791 2.912178 3.606244 13 H 3.212989 2.945518 4.080823 3.606245 4.461381 14 C 1.996702 2.388953 2.464410 2.688192 3.212993 15 H 2.388948 3.125412 2.566026 2.806704 2.945521 16 H 2.464393 2.566012 2.662444 3.516781 4.080821 6 7 8 9 10 6 C 0.000000 7 H 1.087350 0.000000 8 H 1.088771 1.813996 0.000000 9 C 1.996713 2.388984 2.464405 0.000000 10 H 2.388984 3.125478 2.566197 1.087351 0.000000 11 H 2.464416 2.566206 2.662316 1.088769 1.813997 12 C 2.688120 2.806471 3.516733 1.404284 2.144540 13 H 3.212823 2.945156 4.080604 2.141726 3.084248 14 C 3.148908 3.465587 4.064490 2.434907 2.736070 15 H 3.465831 4.058487 4.206440 2.736148 2.588994 16 H 4.064387 4.206016 5.049211 3.410532 3.794446 11 12 13 14 15 11 H 0.000000 12 C 2.149445 0.000000 13 H 2.459095 1.089656 0.000000 14 C 3.410550 1.404286 2.141725 0.000000 15 H 3.794498 2.144563 3.084248 1.087351 0.000000 16 H 4.290254 2.149422 2.459035 1.088771 1.813991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965178 1.217461 -0.255228 2 1 0 -0.820276 1.294613 -1.330116 3 1 0 -1.317148 2.145087 0.193157 4 6 0 -1.431478 -0.000038 0.266587 5 1 0 -1.825013 -0.000114 1.282697 6 6 0 -0.965135 -1.217447 -0.255389 7 1 0 -0.820078 -1.294378 -1.330271 8 1 0 -1.317110 -2.145175 0.192780 9 6 0 0.965143 -1.217440 0.255386 10 1 0 0.820087 -1.294368 1.330269 11 1 0 1.317139 -2.145159 -0.192781 12 6 0 1.431478 -0.000027 -0.266582 13 1 0 1.825014 -0.000095 -1.282692 14 6 0 0.965172 1.217468 0.255229 15 1 0 0.820264 1.294626 1.330115 16 1 0 1.317118 2.145095 -0.193171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177021 4.0190719 2.4440327 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2071813605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3280.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 0.002838 0.000156 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904817 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+02 8.20D+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= 1.76D+01 9.14D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.49D-02 7.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-04 2.33D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-08 7.45D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.29 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. Calling FoFJK, ICntrl= 100127 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 0.001309619 0.000202989 0.000737102 2 1 -0.000137028 0.000158159 -0.000507479 3 1 -0.000280253 0.000418427 0.000030843 4 6 -0.001428757 -0.000001948 -0.000810673 5 1 0.000120914 -0.000000106 0.000603088 6 6 0.001309738 -0.000200051 0.000740177 7 1 -0.000137824 -0.000161014 -0.000507981 8 1 -0.000280996 -0.000416946 0.000032233 9 6 -0.001309032 -0.000200671 -0.000738072 10 1 0.000137766 -0.000161630 0.000507633 11 1 0.000280615 -0.000417917 -0.000032447 12 6 0.001429926 -0.000000588 0.000807793 13 1 -0.000120826 -0.000000626 -0.000603072 14 6 -0.001312310 0.000204898 -0.000737214 15 1 0.000137311 0.000158475 0.000507979 16 1 0.000281136 0.000418548 -0.000029910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429926 RMS 0.000605334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000856863 RMS 0.000268858 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04053 0.00457 0.00751 0.00937 0.01156 Eigenvalues --- 0.01531 0.02435 0.02536 0.03798 0.03957 Eigenvalues --- 0.04222 0.04429 0.05220 0.05327 0.05412 Eigenvalues --- 0.05653 0.05701 0.05795 0.06021 0.07064 Eigenvalues --- 0.07074 0.07418 0.08453 0.10594 0.11596 Eigenvalues --- 0.13711 0.14786 0.15129 0.34610 0.35017 Eigenvalues --- 0.35145 0.35341 0.35412 0.35514 0.35546 Eigenvalues --- 0.35801 0.35860 0.35951 0.36156 0.42353 Eigenvalues --- 0.45609 0.47889 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R14 R6 1 -0.56662 0.56660 -0.11126 -0.11126 0.11126 R12 D17 D36 D39 D4 1 0.11126 0.10803 0.10803 0.10802 0.10802 RFO step: Lambda0=1.310674833D-11 Lambda=-1.55235138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706059 RMS(Int)= 0.00009507 Iteration 2 RMS(Cart)= 0.00006875 RMS(Int)= 0.00006848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 0.00049 0.00000 0.00229 0.00229 2.05708 R2 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R3 2.65372 0.00085 0.00000 0.00593 0.00593 2.65965 R4 3.77322 -0.00027 0.00000 -0.05524 -0.05524 3.71798 R5 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R6 2.65372 0.00085 0.00000 0.00593 0.00593 2.65965 R7 2.05479 0.00049 0.00000 0.00229 0.00229 2.05708 R8 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R9 3.77324 -0.00027 0.00000 -0.05526 -0.05526 3.71798 R10 2.05480 0.00049 0.00000 0.00229 0.00229 2.05708 R11 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R12 2.65371 0.00085 0.00000 0.00593 0.00593 2.65965 R13 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R14 2.65372 0.00086 0.00000 0.00593 0.00593 2.65965 R15 2.05480 0.00049 0.00000 0.00229 0.00229 2.05708 R16 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 A1 1.97114 -0.00009 0.00000 -0.00755 -0.00768 1.96345 A2 2.06360 -0.00007 0.00000 -0.00460 -0.00478 2.05881 A3 1.69500 0.00005 0.00000 0.01103 0.01104 1.70604 A4 2.06951 0.00002 0.00000 -0.00544 -0.00555 2.06395 A5 1.77955 0.00009 0.00000 0.00743 0.00744 1.78699 A6 1.79879 0.00008 0.00000 0.00994 0.00997 1.80876 A7 2.05612 -0.00006 0.00000 -0.00283 -0.00293 2.05319 A8 2.09812 0.00004 0.00000 -0.00449 -0.00467 2.09344 A9 2.05611 -0.00006 0.00000 -0.00283 -0.00292 2.05319 A10 2.06358 -0.00007 0.00000 -0.00458 -0.00476 2.05881 A11 2.06956 0.00002 0.00000 -0.00549 -0.00560 2.06395 A12 1.79871 0.00008 0.00000 0.01002 0.01005 1.80876 A13 1.97116 -0.00009 0.00000 -0.00756 -0.00770 1.96346 A14 1.69503 0.00005 0.00000 0.01100 0.01102 1.70604 A15 1.77954 0.00009 0.00000 0.00745 0.00746 1.78699 A16 1.69503 0.00005 0.00000 0.01100 0.01102 1.70604 A17 1.77955 0.00009 0.00000 0.00744 0.00744 1.78699 A18 1.79872 0.00008 0.00000 0.01002 0.01004 1.80876 A19 1.97116 -0.00009 0.00000 -0.00757 -0.00770 1.96346 A20 2.06357 -0.00007 0.00000 -0.00458 -0.00476 2.05881 A21 2.06955 0.00002 0.00000 -0.00548 -0.00559 2.06396 A22 2.05611 -0.00006 0.00000 -0.00283 -0.00292 2.05319 A23 2.09812 0.00004 0.00000 -0.00450 -0.00468 2.09344 A24 2.05611 -0.00006 0.00000 -0.00282 -0.00292 2.05319 A25 1.79879 0.00008 0.00000 0.00994 0.00997 1.80876 A26 1.69500 0.00005 0.00000 0.01103 0.01104 1.70604 A27 1.77953 0.00009 0.00000 0.00745 0.00746 1.78699 A28 2.06360 -0.00007 0.00000 -0.00461 -0.00479 2.05881 A29 2.06951 0.00002 0.00000 -0.00544 -0.00555 2.06395 A30 1.97115 -0.00009 0.00000 -0.00756 -0.00769 1.96345 D1 -2.86311 0.00002 0.00000 0.00747 0.00743 -2.85568 D2 0.68777 0.00027 0.00000 0.03526 0.03519 0.72296 D3 -0.37136 -0.00025 0.00000 -0.02350 -0.02345 -0.39481 D4 -3.10366 0.00001 0.00000 0.00428 0.00431 -3.09935 D5 1.57697 -0.00007 0.00000 -0.01015 -0.01015 1.56682 D6 -1.15533 0.00019 0.00000 0.01763 0.01761 -1.13772 D7 -1.16895 -0.00008 0.00000 -0.00560 -0.00563 -1.17458 D8 2.99845 -0.00005 0.00000 -0.00737 -0.00741 2.99105 D9 0.98546 0.00001 0.00000 -0.00445 -0.00446 0.98100 D10 3.10124 -0.00003 0.00000 -0.00269 -0.00269 3.09855 D11 0.98546 0.00001 0.00000 -0.00445 -0.00447 0.98100 D12 -1.02753 0.00006 0.00000 -0.00154 -0.00152 -1.02905 D13 0.94683 -0.00012 0.00000 -0.00383 -0.00385 0.94297 D14 -1.16895 -0.00008 0.00000 -0.00560 -0.00563 -1.17458 D15 3.10124 -0.00003 0.00000 -0.00268 -0.00268 3.09855 D16 -0.68760 -0.00028 0.00000 -0.03542 -0.03536 -0.72295 D17 3.10375 -0.00001 0.00000 -0.00437 -0.00440 3.09935 D18 1.15548 -0.00019 0.00000 -0.01777 -0.01775 1.13772 D19 2.86329 -0.00002 0.00000 -0.00764 -0.00760 2.85569 D20 0.37145 0.00025 0.00000 0.02341 0.02336 0.39481 D21 -1.57683 0.00007 0.00000 0.01001 0.01001 -1.56682 D22 1.16857 0.00009 0.00000 0.00597 0.00600 1.17457 D23 -3.10160 0.00003 0.00000 0.00303 0.00303 -3.09857 D24 -0.94716 0.00012 0.00000 0.00416 0.00418 -0.94298 D25 -2.99887 0.00005 0.00000 0.00777 0.00781 -2.99106 D26 -0.98586 0.00000 0.00000 0.00483 0.00484 -0.98101 D27 1.16858 0.00009 0.00000 0.00596 0.00599 1.17457 D28 -0.98586 0.00000 0.00000 0.00484 0.00485 -0.98101 D29 1.02716 -0.00006 0.00000 0.00190 0.00188 1.02904 D30 -3.10160 0.00003 0.00000 0.00303 0.00303 -3.09857 D31 -1.57682 0.00007 0.00000 0.01001 0.01001 -1.56682 D32 1.15547 -0.00019 0.00000 -0.01777 -0.01775 1.13772 D33 2.86329 -0.00002 0.00000 -0.00764 -0.00760 2.85569 D34 -0.68760 -0.00028 0.00000 -0.03542 -0.03535 -0.72295 D35 0.37147 0.00025 0.00000 0.02340 0.02335 0.39481 D36 3.10376 -0.00001 0.00000 -0.00438 -0.00441 3.09935 D37 -1.15532 0.00019 0.00000 0.01763 0.01761 -1.13772 D38 0.68777 0.00028 0.00000 0.03526 0.03519 0.72296 D39 -3.10363 0.00001 0.00000 0.00426 0.00428 -3.09935 D40 1.57697 -0.00007 0.00000 -0.01016 -0.01015 1.56682 D41 -2.86311 0.00002 0.00000 0.00747 0.00743 -2.85568 D42 -0.37133 -0.00025 0.00000 -0.02353 -0.02348 -0.39481 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.026999 0.001800 NO RMS Displacement 0.007051 0.001200 NO Predicted change in Energy=-7.897260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952651 1.218240 -0.246858 2 1 0 -0.824852 1.299402 -1.324841 3 1 0 -1.310715 2.144789 0.201576 4 6 0 -1.429306 -0.000448 0.271257 5 1 0 -1.813243 -0.000580 1.291948 6 6 0 -0.951865 -1.218821 -0.246876 7 1 0 -0.824007 -1.299881 -1.324860 8 1 0 -1.309335 -2.145608 0.201539 9 6 0 0.952649 -1.218211 0.246851 10 1 0 0.824843 -1.299365 1.324834 11 1 0 1.310715 -2.144763 -0.201574 12 6 0 1.429305 0.000475 -0.271269 13 1 0 1.813242 0.000602 -1.291960 14 6 0 0.951866 1.218851 0.246859 15 1 0 0.824015 1.299919 1.324843 16 1 0 1.309333 2.145635 -0.201565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088562 0.000000 3 H 1.089860 1.811267 0.000000 4 C 1.407425 2.145345 2.149643 0.000000 5 H 2.143377 3.084551 2.458466 1.090513 0.000000 6 C 2.437062 2.742187 3.412295 1.407425 2.143377 7 H 2.742184 2.599284 3.799032 2.145344 3.084551 8 H 3.412296 3.799034 4.290398 2.149643 2.458468 9 C 3.132125 3.459494 4.053965 2.675303 3.197657 10 H 3.459485 4.061510 4.205296 2.806848 2.940650 11 H 4.053969 4.205312 5.043281 3.511320 4.072744 12 C 2.675306 2.806858 3.511321 2.909638 3.599690 13 H 3.197663 2.940664 4.072750 3.599690 4.452862 14 C 1.967470 2.373490 2.445134 2.675306 3.197663 15 H 2.373490 3.120831 2.555896 2.806858 2.940665 16 H 2.445135 2.555896 2.650882 3.511321 4.072751 6 7 8 9 10 6 C 0.000000 7 H 1.088562 0.000000 8 H 1.089860 1.811268 0.000000 9 C 1.967471 2.373490 2.445136 0.000000 10 H 2.373490 3.120831 2.555902 1.088562 0.000000 11 H 2.445136 2.555902 2.650879 1.089860 1.811268 12 C 2.675303 2.806848 3.511320 1.407425 2.145344 13 H 3.197657 2.940650 4.072744 2.143377 3.084551 14 C 3.132126 3.459485 4.053969 2.437062 2.742184 15 H 3.459495 4.061510 4.205312 2.742187 2.599284 16 H 4.053965 4.205296 5.043281 3.412295 3.799032 11 12 13 14 15 11 H 0.000000 12 C 2.149643 0.000000 13 H 2.458468 1.090513 0.000000 14 C 3.412296 1.407425 2.143377 0.000000 15 H 3.799034 2.145345 3.084551 1.088562 0.000000 16 H 4.290398 2.149643 2.458466 1.089860 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950318 1.218534 -0.254214 2 1 0 -0.814162 1.299648 -1.331177 3 1 0 -1.311537 2.145201 0.191435 4 6 0 -1.431360 0.000003 0.260204 5 1 0 -1.823178 0.000001 1.277896 6 6 0 -0.950323 -1.218528 -0.254219 7 1 0 -0.814160 -1.299635 -1.331182 8 1 0 -1.311550 -2.145197 0.191421 9 6 0 0.950316 -1.218533 0.254219 10 1 0 0.814153 -1.299640 1.331182 11 1 0 1.311538 -2.145204 -0.191421 12 6 0 1.431360 -0.000005 -0.260204 13 1 0 1.823178 -0.000008 -1.277896 14 6 0 0.950324 1.218529 0.254214 15 1 0 0.814169 1.299644 1.331177 16 1 0 1.311549 2.145194 -0.191435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154052 4.0711476 2.4595365 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6386962739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3280.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001497 0.000003 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982984 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000011544 0.000066453 -0.000018506 2 1 -0.000004936 0.000009031 -0.000012460 3 1 -0.000004062 0.000008621 0.000003199 4 6 -0.000043576 0.000000053 0.000051988 5 1 0.000000015 -0.000000029 0.000009131 6 6 0.000011475 -0.000066365 -0.000018458 7 1 -0.000005081 -0.000009117 -0.000012560 8 1 -0.000003944 -0.000008645 0.000003276 9 6 -0.000011446 -0.000066370 0.000018480 10 1 0.000005090 -0.000009117 0.000012547 11 1 0.000003971 -0.000008639 -0.000003278 12 6 0.000043612 0.000000038 -0.000052011 13 1 -0.000000017 -0.000000050 -0.000009133 14 6 -0.000011598 0.000066479 0.000018512 15 1 0.000004920 0.000009024 0.000012473 16 1 0.000004034 0.000008632 -0.000003201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066479 RMS 0.000025157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090806 RMS 0.000020152 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05467 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10563 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47097 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R14 R12 1 0.56418 -0.56418 0.11336 0.11336 -0.11336 R6 D36 D17 D4 D39 1 -0.11336 -0.10874 -0.10874 -0.10874 -0.10874 RFO step: Lambda0=2.421327028D-14 Lambda=-9.16579911D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014501 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R2 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R3 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R4 3.71798 0.00002 0.00000 0.00026 0.00026 3.71824 R5 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R6 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R7 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R8 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R9 3.71798 0.00002 0.00000 0.00026 0.00026 3.71824 R10 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R11 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R12 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R13 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R14 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R15 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R16 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A3 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A4 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A5 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A8 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A9 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A10 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A11 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 A14 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A15 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A16 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A17 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A21 2.06396 0.00000 0.00000 -0.00005 -0.00005 2.06391 A22 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A23 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A24 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A27 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A28 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A29 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A30 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 D1 -2.85568 0.00000 0.00000 0.00009 0.00009 -2.85559 D2 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D3 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39475 D4 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D5 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D6 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D7 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D8 2.99105 0.00000 0.00000 -0.00025 -0.00025 2.99080 D9 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D10 3.09855 0.00000 0.00000 -0.00016 -0.00016 3.09840 D11 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D12 -1.02905 0.00000 0.00000 -0.00020 -0.00020 -1.02925 D13 0.94297 -0.00001 0.00000 -0.00011 -0.00011 0.94287 D14 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D15 3.09855 0.00000 0.00000 -0.00016 -0.00016 3.09840 D16 -0.72295 0.00000 0.00000 -0.00006 -0.00006 -0.72301 D17 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D18 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D19 2.85569 0.00000 0.00000 -0.00010 -0.00010 2.85559 D20 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D21 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D22 1.17457 0.00001 0.00000 0.00019 0.00019 1.17476 D23 -3.09857 0.00000 0.00000 0.00017 0.00017 -3.09840 D24 -0.94298 0.00001 0.00000 0.00012 0.00012 -0.94287 D25 -2.99106 0.00000 0.00000 0.00026 0.00026 -2.99080 D26 -0.98101 0.00000 0.00000 0.00024 0.00024 -0.98077 D27 1.17457 0.00001 0.00000 0.00019 0.00019 1.17476 D28 -0.98101 0.00000 0.00000 0.00024 0.00024 -0.98077 D29 1.02904 0.00000 0.00000 0.00022 0.00022 1.02925 D30 -3.09857 0.00000 0.00000 0.00017 0.00017 -3.09840 D31 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D32 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D33 2.85569 0.00000 0.00000 -0.00010 -0.00010 2.85559 D34 -0.72295 0.00000 0.00000 -0.00006 -0.00006 -0.72301 D35 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D36 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D37 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D38 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D39 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D40 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D41 -2.85568 0.00000 0.00000 0.00009 0.00009 -2.85559 D42 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39475 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.582898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4074 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4074 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9612 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.749 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2559 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.387 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6344 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6391 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9455 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6391 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9612 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.2559 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6342 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4977 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.7489 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.3871 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.7489 -DE/DX = 0.0 ! ! A17 A(6,9,11) 102.387 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6342 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4977 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9612 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2559 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6391 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9455 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6391 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6344 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.749 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.387 -DE/DX = 0.0 ! ! A28 A(12,14,15) 117.9612 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.2558 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4977 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.6186 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 41.4226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -22.6207 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.5795 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 89.7723 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -65.1865 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -67.2987 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 171.3743 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.207 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.5341 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 56.207 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -58.9602 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.0284 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -67.2987 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.5341 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -41.4222 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.5799 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 65.1868 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 163.619 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 22.6211 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -89.772 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 67.2979 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.5348 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.0291 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -171.3751 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.2078 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 67.2979 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -56.2078 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 58.9595 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.5348 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -89.772 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 65.1868 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 163.619 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -41.4222 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 22.621 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.5799 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -65.1865 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 41.4226 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.5795 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 89.7723 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -163.6186 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -22.6207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952651 1.218240 -0.246858 2 1 0 -0.824852 1.299402 -1.324841 3 1 0 -1.310715 2.144789 0.201576 4 6 0 -1.429306 -0.000448 0.271257 5 1 0 -1.813243 -0.000580 1.291948 6 6 0 -0.951865 -1.218821 -0.246876 7 1 0 -0.824007 -1.299881 -1.324860 8 1 0 -1.309335 -2.145608 0.201539 9 6 0 0.952649 -1.218211 0.246851 10 1 0 0.824843 -1.299365 1.324834 11 1 0 1.310715 -2.144763 -0.201574 12 6 0 1.429305 0.000475 -0.271269 13 1 0 1.813242 0.000602 -1.291960 14 6 0 0.951866 1.218851 0.246859 15 1 0 0.824015 1.299919 1.324843 16 1 0 1.309333 2.145635 -0.201565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088562 0.000000 3 H 1.089860 1.811267 0.000000 4 C 1.407425 2.145345 2.149643 0.000000 5 H 2.143377 3.084551 2.458466 1.090513 0.000000 6 C 2.437062 2.742187 3.412295 1.407425 2.143377 7 H 2.742184 2.599284 3.799032 2.145344 3.084551 8 H 3.412296 3.799034 4.290398 2.149643 2.458468 9 C 3.132125 3.459494 4.053965 2.675303 3.197657 10 H 3.459485 4.061510 4.205296 2.806848 2.940650 11 H 4.053969 4.205312 5.043281 3.511320 4.072744 12 C 2.675306 2.806858 3.511321 2.909638 3.599690 13 H 3.197663 2.940664 4.072750 3.599690 4.452862 14 C 1.967470 2.373490 2.445134 2.675306 3.197663 15 H 2.373490 3.120831 2.555896 2.806858 2.940665 16 H 2.445135 2.555896 2.650882 3.511321 4.072751 6 7 8 9 10 6 C 0.000000 7 H 1.088562 0.000000 8 H 1.089860 1.811268 0.000000 9 C 1.967471 2.373490 2.445136 0.000000 10 H 2.373490 3.120831 2.555902 1.088562 0.000000 11 H 2.445136 2.555902 2.650879 1.089860 1.811268 12 C 2.675303 2.806848 3.511320 1.407425 2.145344 13 H 3.197657 2.940650 4.072744 2.143377 3.084551 14 C 3.132126 3.459485 4.053969 2.437062 2.742184 15 H 3.459495 4.061510 4.205312 2.742187 2.599284 16 H 4.053965 4.205296 5.043281 3.412295 3.799032 11 12 13 14 15 11 H 0.000000 12 C 2.149643 0.000000 13 H 2.458468 1.090513 0.000000 14 C 3.412296 1.407425 2.143377 0.000000 15 H 3.799034 2.145345 3.084551 1.088562 0.000000 16 H 4.290398 2.149643 2.458466 1.089860 1.811267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950318 1.218534 -0.254214 2 1 0 -0.814162 1.299648 -1.331177 3 1 0 -1.311537 2.145201 0.191435 4 6 0 -1.431360 0.000003 0.260204 5 1 0 -1.823178 0.000001 1.277896 6 6 0 -0.950323 -1.218528 -0.254219 7 1 0 -0.814160 -1.299635 -1.331182 8 1 0 -1.311550 -2.145197 0.191421 9 6 0 0.950316 -1.218533 0.254219 10 1 0 0.814153 -1.299640 1.331182 11 1 0 1.311538 -2.145204 -0.191421 12 6 0 1.431360 -0.000005 -0.260204 13 1 0 1.823178 -0.000008 -1.277896 14 6 0 0.950324 1.218529 0.254214 15 1 0 0.814169 1.299644 1.331177 16 1 0 1.311549 2.145194 -0.191435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154052 4.0711476 2.4595365 ********************************************************************** 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57505 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22320 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89200 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09173 2.24254 2.24538 2.26417 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29595 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14473 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.375402 0.359569 0.552896 -0.053277 -0.047612 2 H 0.375402 0.575627 -0.041720 -0.033093 0.005621 -0.008058 3 H 0.359569 -0.041720 0.577361 -0.028098 -0.007270 0.005480 4 C 0.552896 -0.033093 -0.028098 4.831533 0.377865 0.552896 5 H -0.053277 0.005621 -0.007270 0.377865 0.616933 -0.053277 6 C -0.047612 -0.008058 0.005480 0.552896 -0.053277 5.092115 7 H -0.008058 0.004814 -0.000122 -0.033093 0.005621 0.375402 8 H 0.005480 -0.000122 -0.000204 -0.028098 -0.007270 0.359569 9 C -0.021670 -0.000151 0.000565 -0.040069 -0.001123 0.148789 10 H -0.000151 0.000066 -0.000044 -0.007666 0.001525 -0.023423 11 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009396 12 C -0.040069 -0.007666 0.002173 -0.055276 -0.000546 -0.040069 13 H -0.001123 0.001525 -0.000048 -0.000546 0.000027 -0.001123 14 C 0.148790 -0.023423 -0.009396 -0.040069 -0.001123 -0.021670 15 H -0.023423 0.002413 -0.002091 -0.007666 0.001525 -0.000151 16 H -0.009396 -0.002091 -0.000789 0.002173 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008058 0.005480 -0.021670 -0.000151 0.000565 -0.040069 2 H 0.004814 -0.000122 -0.000151 0.000066 -0.000044 -0.007666 3 H -0.000122 -0.000204 0.000565 -0.000044 -0.000002 0.002173 4 C -0.033093 -0.028098 -0.040069 -0.007666 0.002173 -0.055276 5 H 0.005621 -0.007270 -0.001123 0.001525 -0.000048 -0.000546 6 C 0.375402 0.359569 0.148789 -0.023423 -0.009396 -0.040069 7 H 0.575628 -0.041720 -0.023423 0.002413 -0.002091 -0.007666 8 H -0.041720 0.577361 -0.009396 -0.002091 -0.000789 0.002173 9 C -0.023423 -0.009396 5.092115 0.375402 0.359569 0.552896 10 H 0.002413 -0.002091 0.375402 0.575628 -0.041720 -0.033093 11 H -0.002091 -0.000789 0.359569 -0.041720 0.577361 -0.028098 12 C -0.007666 0.002173 0.552896 -0.033093 -0.028098 4.831533 13 H 0.001525 -0.000048 -0.053277 0.005621 -0.007270 0.377865 14 C -0.000151 0.000565 -0.047612 -0.008058 0.005480 0.552896 15 H 0.000066 -0.000044 -0.008058 0.004814 -0.000122 -0.033093 16 H -0.000044 -0.000002 0.005480 -0.000122 -0.000204 -0.028098 13 14 15 16 1 C -0.001123 0.148790 -0.023423 -0.009396 2 H 0.001525 -0.023423 0.002413 -0.002091 3 H -0.000048 -0.009396 -0.002091 -0.000789 4 C -0.000546 -0.040069 -0.007666 0.002173 5 H 0.000027 -0.001123 0.001525 -0.000048 6 C -0.001123 -0.021670 -0.000151 0.000565 7 H 0.001525 -0.000151 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053277 -0.047612 -0.008058 0.005480 10 H 0.005621 -0.008058 0.004814 -0.000122 11 H -0.007270 0.005480 -0.000122 -0.000204 12 C 0.377865 0.552896 -0.033093 -0.028098 13 H 0.616933 -0.053277 0.005621 -0.007270 14 C -0.053277 5.092114 0.375402 0.359569 15 H 0.005621 0.375402 0.575627 -0.041720 16 H -0.007270 0.359569 -0.041720 0.577361 Mulliken charges: 1 1 C -0.330038 2 H 0.150900 3 H 0.144636 4 C -0.045862 5 H 0.114865 6 C -0.330037 7 H 0.150900 8 H 0.144636 9 C -0.330037 10 H 0.150900 11 H 0.144636 12 C -0.045862 13 H 0.114865 14 C -0.330038 15 H 0.150900 16 H 0.144636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034502 4 C 0.069003 6 C -0.034501 9 C -0.034501 12 C 0.069003 14 C -0.034502 APT charges: 1 1 C 0.126288 2 H -0.029312 3 H -0.001750 4 C -0.199712 5 H 0.009261 6 C 0.126288 7 H -0.029312 8 H -0.001750 9 C 0.126288 10 H -0.029312 11 H -0.001750 12 C -0.199712 13 H 0.009261 14 C 0.126288 15 H -0.029312 16 H -0.001750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095225 4 C -0.190451 6 C 0.095226 9 C 0.095226 12 C -0.190451 14 C 0.095225 Electronic spatial extent (au): = 571.0108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2987 YY= 2.5850 ZZ= 1.7138 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9824 YYYY= -319.7696 ZZZZ= -91.2954 XXXY= 0.0001 XXXZ= -10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4153 ZZZY= 0.0000 XXYY= -111.3964 XXZZ= -73.1080 YYZZ= -70.6226 XXYZ= 0.0000 YYXZ= -3.3167 ZZXY= 0.0000 N-N= 2.306386962739D+02 E-N=-1.003413408859D+03 KE= 2.321968235320D+02 Exact polarizability: 72.857 0.000 75.890 -6.017 0.000 53.228 Approx polarizability: 136.594 0.000 119.550 -14.514 0.000 78.973 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -565.5565 -0.0009 -0.0006 -0.0006 20.5603 26.7615 Low frequencies --- 39.2259 194.3222 268.0444 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5411600 1.9460887 0.4004653 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5565 194.3222 268.0116 Red. masses -- 10.4780 2.1446 7.9644 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 0.11 0.03 0.01 0.17 0.20 -0.14 0.14 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 -0.14 -0.04 -0.04 11 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 16 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 375.5236 387.7284 439.3300 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9229 518.3150 780.2621 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4478 828.4718 882.6517 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4169 0.0000 30.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 3 1 0.33 0.03 0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 4 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 6 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 7 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 0.10 -0.12 0.01 8 1 0.33 -0.03 0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 11 1 0.33 0.03 0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 12 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 14 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 16 1 0.33 -0.03 0.11 0.19 0.12 0.27 0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.5444 988.8146 989.9618 Red. masses -- 1.2567 1.6851 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1129 0.0000 18.8853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 6 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 7 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 8 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 11 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 15 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 17 18 A A A Frequencies -- 1002.1061 1036.8077 1053.4080 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 3 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 7 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 8 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 15 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 16 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0406 1127.1209 1127.5377 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 2 1 0.41 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 3 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 7 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 8 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 9 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 10 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 11 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 15 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 16 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8146 1260.0721 1271.7390 Red. masses -- 1.3812 1.4092 1.8646 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4918 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 3 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 8 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 9 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 11 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1470 1301.7578 1439.5617 Red. masses -- 1.2884 2.0184 1.4085 Frc consts -- 1.2772 2.0152 1.7198 IR Inten -- 0.0000 1.7129 0.5822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 8 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 11 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5529 1549.5304 1550.5135 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3096 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 3 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 8 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 11 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.1326 1609.7062 3128.0844 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4940 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 3 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 7 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 8 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 11 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 15 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3129.1211 3132.2893 3132.8263 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2804 52.7842 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 3 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 6 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 7 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 8 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 9 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 11 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 12 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 37 38 39 A A A Frequencies -- 3143.9146 3145.1922 3196.6342 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3300 6.7121 IR Inten -- 21.8173 0.0000 11.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 2 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 8 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 11 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 16 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 40 41 42 A A A Frequencies -- 3199.9524 3200.7633 3202.9906 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 2 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 3 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 8 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 11 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68532 443.30036 733.77288 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19538 0.11804 Rotational constants (GHZ): 4.51541 4.07115 2.45954 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.4 (Joules/Mol) 89.14327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.59 385.61 540.29 557.85 632.10 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.98 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.40 1621.67 1622.27 1670.15 1812.96 1829.75 1866.30 1872.94 2071.21 2118.67 2229.43 2230.84 2238.92 2316.01 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.879019D-52 -52.056002 -119.863374 Total V=0 0.193371D+14 13.286391 30.593045 Vib (Bot) 0.233005D-64 -64.632635 -148.822141 Vib (Bot) 1 0.102831D+01 0.012122 0.027912 Vib (Bot) 2 0.721823D+00 -0.141569 -0.325976 Vib (Bot) 3 0.482977D+00 -0.316073 -0.727786 Vib (Bot) 4 0.463785D+00 -0.333684 -0.768335 Vib (Bot) 5 0.393698D+00 -0.404837 -0.932172 Vib (Bot) 6 0.341431D+00 -0.466697 -1.074609 Vib (Bot) 7 0.311901D+00 -0.505983 -1.165069 Vib (V=0) 0.512576D+01 0.709758 1.634278 Vib (V=0) 1 0.164342D+01 0.215749 0.496780 Vib (V=0) 2 0.137808D+01 0.139275 0.320693 Vib (V=0) 3 0.119517D+01 0.077431 0.178292 Vib (V=0) 4 0.118198D+01 0.072610 0.167191 Vib (V=0) 5 0.113639D+01 0.055529 0.127861 Vib (V=0) 6 0.110545D+01 0.043541 0.100257 Vib (V=0) 7 0.108931D+01 0.037150 0.085541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110835 11.768133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011544 0.000066453 -0.000018506 2 1 -0.000004936 0.000009031 -0.000012460 3 1 -0.000004062 0.000008621 0.000003199 4 6 -0.000043576 0.000000053 0.000051988 5 1 0.000000015 -0.000000029 0.000009131 6 6 0.000011475 -0.000066365 -0.000018458 7 1 -0.000005081 -0.000009117 -0.000012560 8 1 -0.000003944 -0.000008645 0.000003276 9 6 -0.000011446 -0.000066370 0.000018480 10 1 0.000005090 -0.000009117 0.000012547 11 1 0.000003971 -0.000008639 -0.000003278 12 6 0.000043612 0.000000038 -0.000052011 13 1 -0.000000017 -0.000000050 -0.000009133 14 6 -0.000011598 0.000066479 0.000018512 15 1 0.000004920 0.000009024 0.000012473 16 1 0.000004034 0.000008632 -0.000003201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066479 RMS 0.000025157 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d)|C6H10|TMA111|18-Ma r-2014|0||# opt=(calcall,ts) rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.952650967,1.2182404501,-0.2468575306|H,-0.8248 52498,1.299402428,-1.3248405031|H,-1.3107146506,2.1447893172,0.2015763 36|C,-1.4293057126,-0.0004483828,0.2712574539|H,-1.813242636,-0.000580 1095,1.2919484859|C,-0.9518649967,-1.2188211949,-0.2468764985|H,-0.824 0072037,-1.2998812215,-1.3248599417|H,-1.309334701,-2.1456083405,0.201 5387599|C,0.9526488443,-1.2182106581,0.2468511919|H,0.8248432193,-1.29 93647538,1.3248337597|H,1.3107150278,-2.1447625888,-0.2015742124|C,1.4 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 18:25:34 2014.