Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003593/Gau-4899.inp" -scrdir="/home/scan-user-1/run/10003593/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4900. 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: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.638992.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25297 0.70265 0.28646 H -1.84007 1.22886 1.05624 C -0.37911 1.41521 -0.5125 H -0.26431 2.49886 -0.37044 H -0.08565 1.0472 -1.50755 C -1.25744 -0.69494 0.28679 H -1.84781 -1.217 1.05692 C -0.38845 -1.4135 -0.51198 H -0.09259 -1.04781 -1.50716 H -0.28014 -2.49769 -0.36917 C 1.45422 -0.69556 0.25177 H 1.99725 -1.24664 -0.53047 H 1.29735 -1.2457 1.19086 C 1.45814 0.68727 0.25238 H 1.30442 1.23729 1.19208 H 2.0052 1.23585 -0.52884 Add virtual bond connecting atoms C11 and C8 Dist= 4.01D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3976 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1191 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1199 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6424 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.4038 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.1839 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9852 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.2534 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.3485 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.7516 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 101.625 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 88.8712 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.4022 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1874 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6415 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2577 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.9925 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.3381 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.757 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 88.8303 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.6323 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.1852 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.816 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9544 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2788 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9865 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0217 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 109.9322 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 90.8841 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 90.2021 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0105 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9798 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2707 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6984 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -155.5958 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 110.0136 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -169.0905 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 34.6153 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -59.7753 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0075 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.9264 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.9045 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0145 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 51.8866 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -70.6398 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 174.0827 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 175.3207 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) 52.7943 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -62.4832 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -69.6246 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 167.8489 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 52.5714 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -34.5959 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 169.0604 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 59.7406 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 155.6081 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7355 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -110.0554 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -173.9808 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.7347 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -51.7796 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -52.4733 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.7579 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.7278 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 62.5785 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -52.7061 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -175.2204 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) -0.0613 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 103.142 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.3904 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) 102.2646 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.5321 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0644 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) -103.1995 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0038 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.4714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252969 0.702652 0.286462 2 1 0 -1.840068 1.228863 1.056244 3 6 0 -0.379111 1.415211 -0.512502 4 1 0 -0.264308 2.498856 -0.370438 5 1 0 -0.085654 1.047199 -1.507551 6 6 0 -1.257443 -0.694944 0.286793 7 1 0 -1.847813 -1.217000 1.056920 8 6 0 -0.388446 -1.413496 -0.511982 9 1 0 -0.092586 -1.047813 -1.507161 10 1 0 -0.280136 -2.497686 -0.369167 11 6 0 1.454224 -0.695563 0.251772 12 1 0 1.997246 -1.246638 -0.530467 13 1 0 1.297346 -1.245702 1.190864 14 6 0 1.458138 0.687270 0.252377 15 1 0 1.304416 1.237289 1.192083 16 1 0 2.005201 1.235847 -0.528839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101884 0.000000 3 C 1.381923 2.151763 0.000000 4 H 2.152979 2.476151 1.098931 0.000000 5 H 2.167907 3.111915 1.100760 1.852634 0.000000 6 C 1.397603 2.152334 2.421383 3.408611 2.761851 7 H 2.152326 2.445875 3.398339 4.283973 3.848157 8 C 2.421362 3.398323 2.828722 3.916879 2.671677 9 H 2.761829 3.848115 2.671691 3.728336 2.095024 10 H 3.408580 4.283964 3.916772 4.996567 3.728264 11 C 3.047147 3.899096 2.898379 3.680327 2.916104 12 H 3.876984 4.834329 3.568310 4.378237 3.248823 13 H 3.334386 3.998120 3.576650 4.347199 3.801516 14 C 2.711365 3.437686 2.119062 2.576153 2.368584 15 H 2.765177 3.147428 2.402401 2.548317 3.042442 16 H 3.400689 4.159162 2.391105 2.602106 2.316277 6 7 8 9 10 6 C 0.000000 7 H 1.101896 0.000000 8 C 1.381852 2.151701 0.000000 9 H 2.167874 3.111906 1.100744 0.000000 10 H 2.152973 2.476185 1.098906 1.852657 0.000000 11 C 2.711893 3.438547 2.119948 2.368659 2.577056 12 H 3.400776 4.159946 2.391591 2.315353 2.603384 13 H 2.765434 3.148141 2.402027 3.041449 2.547471 14 C 3.047307 3.899083 2.899540 2.917402 3.681285 15 H 3.334096 3.997293 3.577189 3.802529 4.347223 16 H 3.877893 4.834957 3.570553 3.251604 4.380357 11 12 13 14 15 11 C 0.000000 12 H 1.100207 0.000000 13 H 1.099617 1.858182 0.000000 14 C 1.382839 2.154874 2.154760 0.000000 15 H 2.154656 3.101143 2.483001 1.099636 0.000000 16 H 2.154826 2.482498 3.101052 1.100233 1.858137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252968 0.702654 -0.286462 2 1 0 1.840067 1.228865 -1.056244 3 6 0 0.379109 1.415212 0.512502 4 1 0 0.264305 2.498856 0.370438 5 1 0 0.085653 1.047199 1.507551 6 6 0 1.257444 -0.694942 -0.286793 7 1 0 1.847815 -1.216998 -1.056920 8 6 0 0.388448 -1.413495 0.511982 9 1 0 0.092587 -1.047813 1.507161 10 1 0 0.280139 -2.497686 0.369167 11 6 0 -1.454223 -0.695565 -0.251772 12 1 0 -1.997244 -1.246640 0.530467 13 1 0 -1.297344 -1.245703 -1.190864 14 6 0 -1.458139 0.687268 -0.252377 15 1 0 -1.304417 1.237287 -1.192083 16 1 0 -2.005202 1.235845 0.528839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762520 3.8575575 2.4536233 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6113324866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629511. 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) = -234.541183059 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-01 1.57D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-02 4.70D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-04 1.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-07 7.61D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-10 1.97D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-13 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 250 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18911 -10.18909 -10.18316 -10.18256 -10.17145 Alpha occ. eigenvalues -- -10.17091 -0.80656 -0.73845 -0.71277 -0.61428 Alpha occ. eigenvalues -- -0.57356 -0.50904 -0.48553 -0.46151 -0.41833 Alpha occ. eigenvalues -- -0.40154 -0.39780 -0.36362 -0.35368 -0.33745 Alpha occ. eigenvalues -- -0.33229 -0.22535 -0.21156 Alpha virt. eigenvalues -- 0.00306 0.02649 0.08945 0.10638 0.13486 Alpha virt. eigenvalues -- 0.13641 0.14417 0.14925 0.17122 0.20231 Alpha virt. eigenvalues -- 0.20239 0.23630 0.24777 0.29433 0.32707 Alpha virt. eigenvalues -- 0.36782 0.42891 0.47520 0.50836 0.51990 Alpha virt. eigenvalues -- 0.56070 0.56468 0.58043 0.61249 0.63509 Alpha virt. eigenvalues -- 0.64130 0.65384 0.68952 0.69741 0.75278 Alpha virt. eigenvalues -- 0.76194 0.81581 0.84577 0.85529 0.85817 Alpha virt. eigenvalues -- 0.86433 0.87622 0.88833 0.92998 0.94780 Alpha virt. eigenvalues -- 0.95459 0.97816 1.02249 1.07184 1.10050 Alpha virt. eigenvalues -- 1.13934 1.18487 1.26381 1.27576 1.40328 Alpha virt. eigenvalues -- 1.47005 1.50331 1.56764 1.64364 1.64827 Alpha virt. eigenvalues -- 1.73129 1.78261 1.79344 1.93891 1.94392 Alpha virt. eigenvalues -- 1.96284 1.96770 2.01134 2.05131 2.06799 Alpha virt. eigenvalues -- 2.09564 2.13990 2.20938 2.21749 2.23259 Alpha virt. eigenvalues -- 2.27594 2.29245 2.44903 2.52519 2.58065 Alpha virt. eigenvalues -- 2.60867 2.61711 2.66861 2.70991 2.87603 Alpha virt. eigenvalues -- 3.05402 4.14001 4.23678 4.27674 4.30713 Alpha virt. eigenvalues -- 4.44643 4.54432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797795 0.369451 0.532690 -0.027439 -0.028635 0.589095 2 H 0.369451 0.617821 -0.059928 -0.006837 0.004942 -0.043479 3 C 0.532690 -0.059928 5.122609 0.361258 0.369195 -0.044824 4 H -0.027439 -0.006837 0.361258 0.574333 -0.040173 0.005407 5 H -0.028635 0.004942 0.369195 -0.040173 0.570058 -0.013279 6 C 0.589095 -0.043479 -0.044824 0.005407 -0.013279 4.797571 7 H -0.043488 -0.008143 0.006696 -0.000154 -0.000027 0.369446 8 C -0.044836 0.006696 -0.035482 0.000518 0.005831 0.532729 9 H -0.013277 -0.000027 0.005833 -0.000094 0.007047 -0.028640 10 H 0.005406 -0.000154 0.000518 -0.000009 -0.000094 -0.027435 11 C -0.033065 0.000024 -0.021061 0.001573 -0.008341 -0.027070 12 H 0.000969 0.000009 0.001381 -0.000044 0.000792 0.000672 13 H 0.000703 -0.000015 0.001288 -0.000047 -0.000007 -0.004258 14 C -0.027141 0.001085 0.135024 -0.008543 -0.021448 -0.033000 15 H -0.004247 0.000783 -0.015473 -0.001429 0.001795 0.000699 16 H 0.000674 -0.000079 -0.014065 0.000294 -0.003814 0.000967 7 8 9 10 11 12 1 C -0.043488 -0.044836 -0.013277 0.005406 -0.033065 0.000969 2 H -0.008143 0.006696 -0.000027 -0.000154 0.000024 0.000009 3 C 0.006696 -0.035482 0.005833 0.000518 -0.021061 0.001381 4 H -0.000154 0.000518 -0.000094 -0.000009 0.001573 -0.000044 5 H -0.000027 0.005831 0.007047 -0.000094 -0.008341 0.000792 6 C 0.369446 0.532729 -0.028640 -0.027435 -0.027070 0.000672 7 H 0.617835 -0.059932 0.004942 -0.006836 0.001088 -0.000079 8 C -0.059932 5.122687 0.369197 0.361271 0.134907 -0.014042 9 H 0.004942 0.369197 0.569998 -0.040174 -0.021409 -0.003816 10 H -0.006836 0.361271 -0.040174 0.574300 -0.008523 0.000300 11 C 0.001088 0.134907 -0.021409 -0.008523 5.055310 0.373486 12 H -0.000079 -0.014042 -0.003816 0.000300 0.373486 0.574359 13 H 0.000780 -0.015459 0.001790 -0.001430 0.381367 -0.038599 14 C 0.000024 -0.021005 -0.008310 0.001568 0.538516 -0.037941 15 H -0.000015 0.001282 -0.000008 -0.000047 -0.034281 0.004511 16 H 0.000009 0.001383 0.000785 -0.000044 -0.037924 -0.008056 13 14 15 16 1 C 0.000703 -0.027141 -0.004247 0.000674 2 H -0.000015 0.001085 0.000783 -0.000079 3 C 0.001288 0.135024 -0.015473 -0.014065 4 H -0.000047 -0.008543 -0.001429 0.000294 5 H -0.000007 -0.021448 0.001795 -0.003814 6 C -0.004258 -0.033000 0.000699 0.000967 7 H 0.000780 0.000024 -0.000015 0.000009 8 C -0.015459 -0.021005 0.001282 0.001383 9 H 0.001790 -0.008310 -0.000008 0.000785 10 H -0.001430 0.001568 -0.000047 -0.000044 11 C 0.381367 0.538516 -0.034281 -0.037924 12 H -0.038599 -0.037941 0.004511 -0.008056 13 H 0.558336 -0.034277 -0.008097 0.004508 14 C -0.034277 5.055219 0.381349 0.373473 15 H -0.008097 0.381349 0.558389 -0.038599 16 H 0.004508 0.373473 -0.038599 0.574333 Mulliken charges: 1 1 C -0.074655 2 H 0.117850 3 C -0.345659 4 H 0.141385 5 H 0.156157 6 C -0.074602 7 H 0.117854 8 C -0.345746 9 H 0.156164 10 H 0.141383 11 C -0.294598 12 H 0.146100 13 H 0.153418 14 C -0.294594 15 H 0.153387 16 H 0.146155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043195 3 C -0.048117 6 C 0.043252 8 C -0.048198 11 C 0.004920 14 C 0.004948 APT charges: 1 1 C -0.506622 2 H 0.486565 3 C -0.800119 4 H 0.510936 5 H 0.331748 6 C -0.506611 7 H 0.486565 8 C -0.799988 9 H 0.331715 10 H 0.510961 11 C -0.855865 12 H 0.447996 13 H 0.385241 14 C -0.856067 15 H 0.385266 16 H 0.448280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020057 3 C 0.042564 6 C -0.020046 8 C 0.042688 11 C -0.022628 14 C -0.022521 Electronic spatial extent (au): = 581.9558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4782 Y= -0.0010 Z= 0.0510 Tot= 0.4809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1496 YY= -35.7497 ZZ= -36.9531 XY= -0.0177 XZ= -2.6914 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1988 YY= 2.2011 ZZ= 0.9977 XY= -0.0177 XZ= -2.6914 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8994 YYY= -0.0110 ZZZ= 0.4827 XYY= -1.1860 XXY= 0.0158 XXZ= -1.2475 XZZ= -0.9484 YZZ= -0.0041 YYZ= -1.5429 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5930 YYYY= -310.7429 ZZZZ= -106.8160 XXXY= -0.0860 XXXZ= -16.2928 YYYX= -0.0718 YYYZ= -0.0328 ZZZX= -3.0071 ZZZY= -0.0133 XXYY= -115.3788 XXZZ= -77.2300 YYZZ= -72.4137 XXYZ= -0.0195 YYXZ= -4.6898 ZZXY= -0.0009 N-N= 2.286113324866D+02 E-N=-9.993031278209D+02 KE= 2.321123455589D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.894 -0.034 132.909 -8.571 -0.032 76.624 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024551703 -0.010463284 0.008645779 2 1 0.006288480 -0.003596293 -0.004956435 3 6 0.026273954 0.006262200 -0.005058589 4 1 -0.004036725 -0.006761594 -0.004207605 5 1 -0.006180030 0.004953141 0.007820975 6 6 -0.024486044 0.010640843 0.008670703 7 1 0.006310823 0.003556167 -0.004962379 8 6 0.026257712 -0.006395496 -0.005096700 9 1 -0.006223445 -0.004911383 0.007817579 10 1 -0.003991697 0.006772617 -0.004209444 11 6 -0.006745423 -0.036625462 -0.004339540 12 1 0.001080395 0.005200331 0.009894262 13 1 0.007795112 0.005709468 -0.007769955 14 6 -0.006542165 0.036618617 -0.004349677 15 1 0.007733303 -0.005738951 -0.007783034 16 1 0.001017453 -0.005220920 0.009884059 ------------------------------------------------------------------- Cartesian Forces: Max 0.036625462 RMS 0.012089294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023467286 RMS 0.005384615 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04506 0.00182 0.00581 0.01278 0.01479 Eigenvalues --- 0.01562 0.01984 0.02480 0.03132 0.03233 Eigenvalues --- 0.03391 0.03444 0.04278 0.04778 0.05289 Eigenvalues --- 0.05384 0.05452 0.05561 0.06206 0.06251 Eigenvalues --- 0.06688 0.07286 0.07618 0.11863 0.12142 Eigenvalues --- 0.13179 0.16979 0.17315 0.32754 0.32765 Eigenvalues --- 0.32782 0.32957 0.33012 0.33080 0.33421 Eigenvalues --- 0.33462 0.33695 0.33719 0.38536 0.46637 Eigenvalues --- 0.46867 0.51962 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.56427 0.56390 0.20095 -0.20064 0.17987 D5 D23 D2 R14 A9 1 -0.17984 0.16466 -0.16462 -0.12261 -0.10695 RFO step: Lambda0=4.639276962D-03 Lambda=-9.22901235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04697242 RMS(Int)= 0.00056680 Iteration 2 RMS(Cart)= 0.00052818 RMS(Int)= 0.00030844 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00030844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00853 0.00000 -0.02064 -0.02064 2.06161 R2 2.61146 0.01709 0.00000 0.00360 0.00338 2.61483 R3 2.64109 -0.00741 0.00000 0.01075 0.01034 2.65143 R4 2.07668 -0.00763 0.00000 -0.01875 -0.01875 2.05793 R5 2.08013 -0.01037 0.00000 -0.02779 -0.02779 2.05235 R6 4.00445 0.00032 0.00000 0.19512 0.19525 4.19970 R7 2.08228 -0.00853 0.00000 -0.02066 -0.02066 2.06162 R8 2.61132 0.01712 0.00000 0.00368 0.00347 2.61479 R9 2.08011 -0.01037 0.00000 -0.02777 -0.02777 2.05234 R10 2.07663 -0.00762 0.00000 -0.01871 -0.01871 2.05792 R11 4.00612 0.00033 0.00000 0.19463 0.19476 4.20088 R12 2.07909 -0.00911 0.00000 -0.02289 -0.02289 2.05620 R13 2.07797 -0.01060 0.00000 -0.02552 -0.02552 2.05246 R14 2.61319 0.02347 0.00000 0.00708 0.00749 2.62068 R15 2.07801 -0.01060 0.00000 -0.02553 -0.02553 2.05248 R16 2.07914 -0.00912 0.00000 -0.02293 -0.02293 2.05620 A1 2.08815 0.00008 0.00000 -0.01228 -0.01251 2.07564 A2 2.06654 0.00154 0.00000 -0.00336 -0.00369 2.06284 A3 2.11506 -0.00194 0.00000 0.00963 0.00948 2.12454 A4 2.09414 -0.00117 0.00000 0.00175 0.00074 2.09487 A5 2.11627 -0.00161 0.00000 -0.00626 -0.00564 2.11063 A6 1.73396 0.00871 0.00000 0.02979 0.02925 1.76320 A7 2.00279 -0.00013 0.00000 -0.00062 -0.00030 2.00249 A8 1.77369 -0.00019 0.00000 0.02550 0.02564 1.79933 A9 1.55109 -0.00167 0.00000 -0.04556 -0.04558 1.50551 A10 2.06651 0.00153 0.00000 -0.00335 -0.00369 2.06282 A11 2.11512 -0.00193 0.00000 0.00964 0.00950 2.12462 A12 2.08814 0.00008 0.00000 -0.01229 -0.01253 2.07561 A13 2.11635 -0.00161 0.00000 -0.00625 -0.00563 2.11071 A14 2.09426 -0.00117 0.00000 0.00164 0.00062 2.09488 A15 1.73378 0.00872 0.00000 0.02991 0.02938 1.76315 A16 2.00289 -0.00013 0.00000 -0.00065 -0.00033 2.00256 A17 1.55038 -0.00166 0.00000 -0.04535 -0.04537 1.50501 A18 1.77382 -0.00021 0.00000 0.02553 0.02567 1.79949 A19 1.57403 0.00410 0.00000 0.00259 0.00250 1.57653 A20 1.58504 0.00394 0.00000 0.00095 0.00080 1.58584 A21 1.91907 -0.00297 0.00000 -0.01109 -0.01080 1.90826 A22 2.01199 -0.00053 0.00000 -0.00048 -0.00047 2.01152 A23 2.09416 -0.00056 0.00000 0.00352 0.00323 2.09739 A24 2.09477 -0.00095 0.00000 0.00036 0.00058 2.09535 A25 1.91868 -0.00288 0.00000 -0.01080 -0.01051 1.90817 A26 1.58623 0.00388 0.00000 0.00054 0.00040 1.58663 A27 1.57432 0.00407 0.00000 0.00226 0.00217 1.57649 A28 2.09458 -0.00095 0.00000 0.00042 0.00063 2.09521 A29 2.09404 -0.00057 0.00000 0.00360 0.00332 2.09736 A30 2.01185 -0.00053 0.00000 -0.00044 -0.00043 2.01142 D1 0.01219 -0.00499 0.00000 -0.07643 -0.07631 -0.06412 D2 -2.71566 0.00325 0.00000 -0.06185 -0.06188 -2.77754 D3 1.92010 0.00016 0.00000 -0.02487 -0.02451 1.89559 D4 -2.95119 -0.00302 0.00000 -0.03655 -0.03621 -2.98739 D5 0.60415 0.00522 0.00000 -0.02198 -0.02177 0.58238 D6 -1.04328 0.00213 0.00000 0.01500 0.01560 -1.02768 D7 -0.00013 0.00001 0.00000 0.00009 0.00009 -0.00004 D8 -2.96578 0.00208 0.00000 0.04039 0.04080 -2.92498 D9 2.96539 -0.00208 0.00000 -0.04021 -0.04062 2.92477 D10 -0.00025 0.00000 0.00000 0.00009 0.00008 -0.00017 D11 0.90559 -0.00143 0.00000 -0.02364 -0.02347 0.88212 D12 -1.23290 -0.00138 0.00000 -0.02164 -0.02176 -1.25465 D13 3.03832 -0.00097 0.00000 -0.02125 -0.02137 3.01695 D14 3.05992 0.00034 0.00000 -0.00269 -0.00203 3.05789 D15 0.92143 0.00039 0.00000 -0.00069 -0.00031 0.92112 D16 -1.09054 0.00080 0.00000 -0.00030 0.00007 -1.09046 D17 -1.21518 -0.00017 0.00000 -0.01135 -0.01105 -1.22623 D18 2.92952 -0.00012 0.00000 -0.00935 -0.00933 2.92018 D19 0.91754 0.00029 0.00000 -0.00896 -0.00895 0.90860 D20 -0.60381 -0.00522 0.00000 0.02184 0.02163 -0.58218 D21 2.95066 0.00303 0.00000 0.03684 0.03649 2.98715 D22 1.04267 -0.00211 0.00000 -0.01480 -0.01541 1.02726 D23 2.71587 -0.00326 0.00000 0.06170 0.06173 2.77760 D24 -0.01284 0.00499 0.00000 0.07670 0.07659 0.06375 D25 -1.92083 -0.00014 0.00000 0.02506 0.02469 -1.89614 D26 -3.03654 0.00097 0.00000 0.02105 0.02116 -3.01537 D27 1.23455 0.00139 0.00000 0.02147 0.02158 1.25613 D28 -0.90372 0.00143 0.00000 0.02342 0.02325 -0.88048 D29 -0.91583 -0.00030 0.00000 0.00881 0.00880 -0.90703 D30 -2.92793 0.00012 0.00000 0.00924 0.00922 -2.91871 D31 1.21698 0.00017 0.00000 0.01118 0.01088 1.22786 D32 1.09220 -0.00081 0.00000 0.00016 -0.00022 1.09198 D33 -0.91989 -0.00039 0.00000 0.00058 0.00020 -0.91969 D34 -3.05817 -0.00034 0.00000 0.00253 0.00186 -3.05631 D35 -0.00107 0.00001 0.00000 0.00018 0.00018 -0.00089 D36 1.80017 0.00247 0.00000 -0.00625 -0.00611 1.79406 D37 -1.78705 -0.00289 0.00000 0.00278 0.00286 -1.78419 D38 1.78485 0.00290 0.00000 -0.00225 -0.00234 1.78252 D39 -2.69709 0.00536 0.00000 -0.00868 -0.00862 -2.70571 D40 -0.00112 0.00000 0.00000 0.00035 0.00035 -0.00077 D41 -1.80117 -0.00246 0.00000 0.00633 0.00618 -1.79500 D42 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D43 2.69603 -0.00536 0.00000 0.00893 0.00886 2.70490 Item Value Threshold Converged? Maximum Force 0.023467 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 0.154940 0.001800 NO RMS Displacement 0.046966 0.001200 NO Predicted change in Energy=-2.341031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304477 0.705595 0.265208 2 1 0 -1.872289 1.222957 1.039882 3 6 0 -0.417522 1.430292 -0.511179 4 1 0 -0.338468 2.509090 -0.385136 5 1 0 -0.092187 1.060839 -1.479259 6 6 0 -1.308900 -0.697474 0.265510 7 1 0 -1.879938 -1.210891 1.040441 8 6 0 -0.426723 -1.428164 -0.510665 9 1 0 -0.099019 -1.061245 -1.478904 10 1 0 -0.354346 -2.507348 -0.383963 11 6 0 1.525256 -0.697884 0.262803 12 1 0 2.047177 -1.245933 -0.518980 13 1 0 1.379337 -1.241771 1.191532 14 6 0 1.529149 0.688912 0.263305 15 1 0 1.386232 1.232808 1.192507 16 1 0 2.054756 1.234563 -0.517692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090960 0.000000 3 C 1.383710 2.136616 0.000000 4 H 2.146791 2.457117 1.089009 0.000000 5 H 2.153836 3.088870 1.086055 1.831718 0.000000 6 C 1.403077 2.145953 2.434172 3.412789 2.759760 7 H 2.145941 2.433860 3.394413 4.271611 3.834801 8 C 2.434206 3.394451 2.858471 3.940243 2.691695 9 H 2.759852 3.834886 2.691783 3.741785 2.122095 10 H 3.412796 4.271611 3.940202 5.016464 3.741705 11 C 3.158662 3.979547 2.983717 3.765365 2.957026 12 H 3.956893 4.887503 3.638267 4.450777 3.289409 13 H 3.442843 4.083008 3.642506 4.416525 3.821062 14 C 2.833676 3.529597 2.222385 2.687288 2.409063 15 H 2.894435 3.262108 2.488990 2.663164 3.058369 16 H 3.489582 4.224672 2.480022 2.714685 2.358845 6 7 8 9 10 6 C 0.000000 7 H 1.090963 0.000000 8 C 1.383688 2.136579 0.000000 9 H 2.153862 3.088878 1.086051 0.000000 10 H 2.146773 2.457063 1.089004 1.831748 0.000000 11 C 2.834157 3.530332 2.223012 2.409116 2.688005 12 H 3.489912 4.225548 2.480617 2.358330 2.716011 13 H 2.894891 3.262921 2.488788 3.057671 2.662616 14 C 3.158574 3.979330 2.984371 2.957917 3.765978 15 H 3.442245 4.081992 3.642577 3.821660 4.416292 16 H 3.957317 4.887724 3.639767 3.291414 4.452365 11 12 13 14 15 11 C 0.000000 12 H 1.088092 0.000000 13 H 1.086114 1.836268 0.000000 14 C 1.386802 2.150337 2.147461 0.000000 15 H 2.147382 3.083860 2.474589 1.086123 0.000000 16 H 2.150324 2.480508 3.083807 1.088097 1.836221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296551 0.702682 -0.292269 2 1 0 1.850453 1.218742 -1.077806 3 6 0 0.426348 1.429385 0.501017 4 1 0 0.347265 2.508348 0.376417 5 1 0 0.118936 1.060707 1.475230 6 6 0 1.297861 -0.700394 -0.292519 7 1 0 1.852702 -1.215117 -1.078274 8 6 0 0.429210 -1.429084 0.500605 9 1 0 0.121063 -1.061387 1.474951 10 1 0 0.352013 -2.508113 0.375430 11 6 0 -1.535709 -0.694525 -0.235125 12 1 0 -2.043660 -1.241374 0.556637 13 1 0 -1.408942 -1.238786 -1.166443 14 6 0 -1.536541 0.692276 -0.235687 15 1 0 -1.410377 1.235803 -1.167527 16 1 0 -2.045771 1.239133 0.555253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3483013 3.5906632 2.3233791 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5906688880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000039 -0.008471 0.001104 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629511. 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) = -234.543569633 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006569824 -0.002573757 0.000703707 2 1 0.001380288 -0.000607904 -0.000504390 3 6 0.007182289 0.001195806 0.001281754 4 1 -0.001378419 -0.000938720 -0.001458848 5 1 -0.001380167 0.000889508 0.000715495 6 6 -0.006552627 0.002613835 0.000706759 7 1 0.001383745 0.000599270 -0.000504751 8 6 0.007178692 -0.001223795 0.001274535 9 1 -0.001392411 -0.000880274 0.000715283 10 1 -0.001368933 0.000945311 -0.001461594 11 6 -0.002979449 -0.007816903 -0.001828541 12 1 0.001349293 0.001073639 0.001980735 13 1 0.002379824 0.000971271 -0.000877937 14 6 -0.002928479 0.007818604 -0.001833666 15 1 0.002363442 -0.000979543 -0.000881356 16 1 0.001332734 -0.001086348 0.001972815 ------------------------------------------------------------------- Cartesian Forces: Max 0.007818604 RMS 0.002908347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005344285 RMS 0.001270292 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04230 0.00182 0.00581 0.01289 0.01479 Eigenvalues --- 0.01628 0.01984 0.02480 0.03119 0.03232 Eigenvalues --- 0.03360 0.03443 0.04186 0.04775 0.05289 Eigenvalues --- 0.05384 0.05440 0.05561 0.06200 0.06205 Eigenvalues --- 0.06565 0.07272 0.07616 0.11857 0.12124 Eigenvalues --- 0.13171 0.16835 0.17311 0.32756 0.32765 Eigenvalues --- 0.32811 0.32957 0.33012 0.33086 0.33421 Eigenvalues --- 0.33503 0.33719 0.33748 0.38369 0.46605 Eigenvalues --- 0.46858 0.51919 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D20 1 0.57139 0.57117 0.19752 -0.19726 0.17651 D5 D23 D2 R14 A17 1 -0.17646 0.15426 -0.15420 -0.11910 -0.11180 RFO step: Lambda0=4.075661576D-04 Lambda=-9.36160265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02319170 RMS(Int)= 0.00016569 Iteration 2 RMS(Cart)= 0.00015030 RMS(Int)= 0.00010392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06161 -0.00136 0.00000 -0.00356 -0.00356 2.05806 R2 2.61483 0.00425 0.00000 -0.00170 -0.00174 2.61309 R3 2.65143 -0.00163 0.00000 0.00701 0.00694 2.65837 R4 2.05793 -0.00120 0.00000 -0.00334 -0.00334 2.05459 R5 2.05235 -0.00135 0.00000 -0.00393 -0.00393 2.04841 R6 4.19970 0.00027 0.00000 0.08283 0.08286 4.28256 R7 2.06162 -0.00136 0.00000 -0.00357 -0.00357 2.05806 R8 2.61479 0.00425 0.00000 -0.00163 -0.00167 2.61312 R9 2.05234 -0.00136 0.00000 -0.00392 -0.00392 2.04842 R10 2.05792 -0.00120 0.00000 -0.00333 -0.00333 2.05459 R11 4.20088 0.00027 0.00000 0.08180 0.08182 4.28270 R12 2.05620 -0.00132 0.00000 -0.00346 -0.00346 2.05274 R13 2.05246 -0.00156 0.00000 -0.00363 -0.00363 2.04882 R14 2.62068 0.00534 0.00000 -0.00138 -0.00131 2.61936 R15 2.05248 -0.00156 0.00000 -0.00365 -0.00365 2.04882 R16 2.05620 -0.00132 0.00000 -0.00347 -0.00347 2.05273 A1 2.07564 0.00012 0.00000 -0.00491 -0.00503 2.07061 A2 2.06284 0.00039 0.00000 -0.00470 -0.00485 2.05800 A3 2.12454 -0.00067 0.00000 0.00484 0.00481 2.12935 A4 2.09487 -0.00048 0.00000 -0.00008 -0.00051 2.09437 A5 2.11063 -0.00046 0.00000 -0.00394 -0.00380 2.10683 A6 1.76320 0.00269 0.00000 0.01571 0.01554 1.77874 A7 2.00249 -0.00006 0.00000 -0.00278 -0.00265 1.99984 A8 1.79933 0.00025 0.00000 0.02085 0.02084 1.82017 A9 1.50551 -0.00067 0.00000 -0.02232 -0.02228 1.48323 A10 2.06282 0.00039 0.00000 -0.00469 -0.00484 2.05798 A11 2.12462 -0.00067 0.00000 0.00478 0.00477 2.12938 A12 2.07561 0.00012 0.00000 -0.00489 -0.00502 2.07060 A13 2.11071 -0.00046 0.00000 -0.00400 -0.00386 2.10686 A14 2.09488 -0.00048 0.00000 -0.00014 -0.00057 2.09431 A15 1.76315 0.00270 0.00000 0.01581 0.01565 1.77880 A16 2.00256 -0.00006 0.00000 -0.00285 -0.00272 1.99984 A17 1.50501 -0.00066 0.00000 -0.02194 -0.02191 1.48310 A18 1.79949 0.00024 0.00000 0.02083 0.02082 1.82032 A19 1.57653 0.00133 0.00000 0.00623 0.00622 1.58275 A20 1.58584 0.00124 0.00000 0.00584 0.00583 1.59167 A21 1.90826 -0.00073 0.00000 -0.00335 -0.00332 1.90494 A22 2.01152 -0.00007 0.00000 -0.00115 -0.00118 2.01034 A23 2.09739 -0.00035 0.00000 -0.00287 -0.00294 2.09445 A24 2.09535 -0.00031 0.00000 0.00050 0.00056 2.09591 A25 1.90817 -0.00070 0.00000 -0.00333 -0.00331 1.90486 A26 1.58663 0.00122 0.00000 0.00531 0.00530 1.59193 A27 1.57649 0.00132 0.00000 0.00603 0.00602 1.58251 A28 2.09521 -0.00031 0.00000 0.00062 0.00068 2.09589 A29 2.09736 -0.00035 0.00000 -0.00279 -0.00285 2.09451 A30 2.01142 -0.00007 0.00000 -0.00107 -0.00109 2.01032 D1 -0.06412 -0.00182 0.00000 -0.05113 -0.05109 -0.11522 D2 -2.77754 0.00092 0.00000 -0.03207 -0.03209 -2.80963 D3 1.89559 0.00017 0.00000 -0.01428 -0.01421 1.88138 D4 -2.98739 -0.00107 0.00000 -0.02503 -0.02492 -3.01231 D5 0.58238 0.00167 0.00000 -0.00596 -0.00592 0.57646 D6 -1.02768 0.00093 0.00000 0.01183 0.01196 -1.01571 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.92498 0.00078 0.00000 0.02614 0.02621 -2.89877 D9 2.92477 -0.00078 0.00000 -0.02592 -0.02599 2.89878 D10 -0.00017 0.00000 0.00000 0.00018 0.00018 0.00001 D11 0.88212 -0.00048 0.00000 -0.01409 -0.01410 0.86801 D12 -1.25465 -0.00049 0.00000 -0.01622 -0.01629 -1.27095 D13 3.01695 -0.00047 0.00000 -0.01535 -0.01544 3.00150 D14 3.05789 0.00021 0.00000 0.00067 0.00091 3.05880 D15 0.92112 0.00020 0.00000 -0.00146 -0.00128 0.91984 D16 -1.09046 0.00023 0.00000 -0.00059 -0.00043 -1.09089 D17 -1.22623 0.00001 0.00000 -0.00651 -0.00646 -1.23269 D18 2.92018 0.00000 0.00000 -0.00864 -0.00865 2.91153 D19 0.90860 0.00002 0.00000 -0.00777 -0.00780 0.90080 D20 -0.58218 -0.00168 0.00000 0.00568 0.00564 -0.57655 D21 2.98715 0.00107 0.00000 0.02527 0.02517 3.01231 D22 1.02726 -0.00092 0.00000 -0.01161 -0.01175 1.01552 D23 2.77760 -0.00092 0.00000 0.03193 0.03195 2.80955 D24 0.06375 0.00182 0.00000 0.05152 0.05148 0.11523 D25 -1.89614 -0.00017 0.00000 0.01464 0.01457 -1.88157 D26 -3.01537 0.00046 0.00000 0.01441 0.01450 -3.00088 D27 1.25613 0.00049 0.00000 0.01536 0.01543 1.27156 D28 -0.88048 0.00048 0.00000 0.01314 0.01315 -0.86733 D29 -0.90703 -0.00002 0.00000 0.00684 0.00687 -0.90016 D30 -2.91871 0.00000 0.00000 0.00779 0.00780 -2.91091 D31 1.22786 -0.00001 0.00000 0.00557 0.00552 1.23338 D32 1.09198 -0.00023 0.00000 -0.00033 -0.00049 1.09150 D33 -0.91969 -0.00020 0.00000 0.00062 0.00044 -0.91925 D34 -3.05631 -0.00022 0.00000 -0.00160 -0.00184 -3.05815 D35 -0.00089 0.00000 0.00000 0.00054 0.00054 -0.00036 D36 1.79406 0.00091 0.00000 0.00527 0.00530 1.79936 D37 -1.78419 -0.00101 0.00000 -0.00343 -0.00341 -1.78760 D38 1.78252 0.00101 0.00000 0.00471 0.00469 1.78720 D39 -2.70571 0.00192 0.00000 0.00945 0.00945 -2.69626 D40 -0.00077 0.00000 0.00000 0.00074 0.00074 -0.00003 D41 -1.79500 -0.00091 0.00000 -0.00479 -0.00482 -1.79982 D42 -0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D43 2.70490 -0.00192 0.00000 -0.00876 -0.00877 2.69613 Item Value Threshold Converged? Maximum Force 0.005344 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.078853 0.001800 NO RMS Displacement 0.023155 0.001200 NO Predicted change in Energy=-2.718112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329300 0.707495 0.252883 2 1 0 -1.888623 1.219180 1.034820 3 6 0 -0.434531 1.437464 -0.507800 4 1 0 -0.378232 2.517220 -0.393578 5 1 0 -0.092662 1.067094 -1.467463 6 6 0 -1.333648 -0.699245 0.253059 7 1 0 -1.896126 -1.207254 1.035129 8 6 0 -0.443408 -1.434966 -0.507425 9 1 0 -0.099279 -1.067044 -1.467224 10 1 0 -0.393861 -2.515020 -0.392865 11 6 0 1.554677 -0.697760 0.267389 12 1 0 2.074096 -1.242405 -0.515893 13 1 0 1.420659 -1.240990 1.196049 14 6 0 1.558821 0.688341 0.267550 15 1 0 1.427959 1.232129 1.196334 16 1 0 2.081495 1.230107 -0.515558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089077 0.000000 3 C 1.382789 2.131128 0.000000 4 H 2.144189 2.450818 1.087240 0.000000 5 H 2.148994 3.083832 1.083974 1.826923 0.000000 6 C 1.406747 2.144645 2.439845 3.417106 2.760470 7 H 2.144636 2.426445 3.392848 4.268128 3.832506 8 C 2.439880 3.392883 2.872444 3.954363 2.702776 9 H 2.760563 3.832596 2.702859 3.751997 2.134148 10 H 3.417110 4.268119 3.954363 5.032264 3.751935 11 C 3.208158 4.014962 3.019445 3.809083 2.972902 12 H 3.997028 4.916020 3.670827 4.490396 3.306677 13 H 3.499776 4.126715 3.676812 4.459492 3.835582 14 C 2.888221 3.571464 2.266231 2.744825 2.425102 15 H 2.961050 3.320538 2.532805 2.727931 3.071700 16 H 3.535130 4.262115 2.524567 2.778812 2.379003 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.382805 2.131129 0.000000 9 H 2.149027 3.083843 1.083977 0.000000 10 H 2.144168 2.450759 1.087241 1.826925 0.000000 11 C 2.888361 3.571701 2.266309 2.425041 2.745026 12 H 3.535397 4.262578 2.524872 2.378937 2.779478 13 H 2.961238 3.320858 2.532627 3.071399 2.727689 14 C 3.208112 4.014861 3.019593 2.973233 3.809283 15 H 3.499493 4.126271 3.676711 3.835778 4.459339 16 H 3.997046 4.915976 3.671215 3.307317 4.490926 11 12 13 14 15 11 C 0.000000 12 H 1.086262 0.000000 13 H 1.084190 1.832410 0.000000 14 C 1.386107 2.146410 2.145581 0.000000 15 H 2.145569 3.077748 2.473129 1.084190 0.000000 16 H 2.146442 2.472523 3.077762 1.086258 1.832399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317301 0.703562 -0.291421 2 1 0 1.856899 1.213540 -1.088192 3 6 0 0.445455 1.436216 0.492931 4 1 0 0.389278 2.516125 0.380097 5 1 0 0.128425 1.066925 1.461495 6 6 0 1.317510 -0.703185 -0.291497 7 1 0 1.857263 -1.212905 -1.088328 8 6 0 0.445880 -1.436228 0.492760 9 1 0 0.128763 -1.067223 1.461407 10 1 0 0.390098 -2.516139 0.379740 11 6 0 -1.570140 -0.693207 -0.228168 12 1 0 -2.069910 -1.236263 0.568879 13 1 0 -1.462735 -1.236898 -1.160012 14 6 0 -1.570214 0.692901 -0.228432 15 1 0 -1.462774 1.236231 -1.160482 16 1 0 -2.070051 1.236260 0.568362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377115 3.4797680 2.2671835 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2435242668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000027 -0.003117 0.000361 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629511. 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) = -234.543869264 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621490 -0.000338566 0.000251914 2 1 -0.000161140 0.000013035 -0.000114624 3 6 0.000660554 0.000109258 0.000301932 4 1 -0.000061786 0.000049395 -0.000210971 5 1 -0.000118942 0.000099372 -0.000092487 6 6 -0.000609146 0.000335215 0.000247726 7 1 -0.000161284 -0.000012665 -0.000113944 8 6 0.000645492 -0.000103145 0.000300454 9 1 -0.000122066 -0.000097827 -0.000090490 10 1 -0.000056043 -0.000048357 -0.000211027 11 6 -0.000271474 -0.000606650 -0.000291866 12 1 0.000268742 0.000056215 0.000134541 13 1 0.000307729 0.000072750 0.000027292 14 6 -0.000277298 0.000605319 -0.000299985 15 1 0.000302117 -0.000071302 0.000027131 16 1 0.000276036 -0.000062048 0.000134404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660554 RMS 0.000283586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698117 RMS 0.000186534 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03954 0.00182 0.00581 0.01299 0.01479 Eigenvalues --- 0.01818 0.01984 0.02479 0.03076 0.03230 Eigenvalues --- 0.03287 0.03441 0.04050 0.04772 0.05289 Eigenvalues --- 0.05382 0.05413 0.05563 0.06085 0.06204 Eigenvalues --- 0.06475 0.07262 0.07614 0.11847 0.12103 Eigenvalues --- 0.13157 0.16664 0.17307 0.32755 0.32765 Eigenvalues --- 0.32811 0.32956 0.33012 0.33086 0.33421 Eigenvalues --- 0.33496 0.33718 0.33738 0.38216 0.46557 Eigenvalues --- 0.46849 0.51881 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D20 1 0.57604 0.57577 -0.19630 0.19611 0.17325 D5 D23 D2 R14 A17 1 -0.17307 0.13874 -0.13863 -0.11623 -0.11602 RFO step: Lambda0=2.648998954D-06 Lambda=-2.98371762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522616 RMS(Int)= 0.00000962 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00001 0.00000 0.00001 0.00001 2.05807 R2 2.61309 0.00070 0.00000 0.00046 0.00046 2.61355 R3 2.65837 -0.00010 0.00000 0.00082 0.00082 2.65919 R4 2.05459 0.00002 0.00000 0.00010 0.00010 2.05468 R5 2.04841 0.00001 0.00000 0.00008 0.00008 2.04849 R6 4.28256 0.00023 0.00000 0.01013 0.01013 4.29269 R7 2.05806 0.00001 0.00000 0.00002 0.00002 2.05807 R8 2.61312 0.00069 0.00000 0.00044 0.00044 2.61356 R9 2.04842 0.00001 0.00000 0.00008 0.00008 2.04849 R10 2.05459 0.00002 0.00000 0.00010 0.00010 2.05468 R11 4.28270 0.00023 0.00000 0.00999 0.00999 4.29269 R12 2.05274 0.00000 0.00000 0.00003 0.00003 2.05277 R13 2.04882 -0.00005 0.00000 -0.00002 -0.00002 2.04880 R14 2.61936 0.00051 0.00000 -0.00001 -0.00001 2.61935 R15 2.04882 -0.00005 0.00000 -0.00002 -0.00002 2.04880 R16 2.05273 0.00001 0.00000 0.00004 0.00004 2.05277 A1 2.07061 0.00012 0.00000 0.00042 0.00041 2.07103 A2 2.05800 0.00005 0.00000 -0.00020 -0.00020 2.05779 A3 2.12935 -0.00017 0.00000 0.00059 0.00058 2.12994 A4 2.09437 -0.00007 0.00000 0.00044 0.00042 2.09479 A5 2.10683 -0.00004 0.00000 -0.00089 -0.00088 2.10595 A6 1.77874 0.00053 0.00000 0.00447 0.00446 1.78320 A7 1.99984 -0.00003 0.00000 -0.00132 -0.00131 1.99853 A8 1.82017 -0.00001 0.00000 0.00338 0.00338 1.82354 A9 1.48323 -0.00024 0.00000 -0.00452 -0.00452 1.47871 A10 2.05798 0.00005 0.00000 -0.00019 -0.00020 2.05779 A11 2.12938 -0.00017 0.00000 0.00056 0.00056 2.12994 A12 2.07060 0.00012 0.00000 0.00043 0.00043 2.07102 A13 2.10686 -0.00004 0.00000 -0.00091 -0.00091 2.10595 A14 2.09431 -0.00007 0.00000 0.00051 0.00049 2.09480 A15 1.77880 0.00054 0.00000 0.00441 0.00440 1.78320 A16 1.99984 -0.00003 0.00000 -0.00132 -0.00132 1.99852 A17 1.48310 -0.00024 0.00000 -0.00442 -0.00442 1.47868 A18 1.82032 -0.00001 0.00000 0.00328 0.00327 1.82359 A19 1.58275 0.00018 0.00000 0.00168 0.00168 1.58443 A20 1.59167 0.00018 0.00000 0.00202 0.00203 1.59370 A21 1.90494 -0.00010 0.00000 -0.00037 -0.00037 1.90457 A22 2.01034 0.00000 0.00000 -0.00032 -0.00033 2.01001 A23 2.09445 -0.00006 0.00000 -0.00072 -0.00072 2.09373 A24 2.09591 -0.00004 0.00000 -0.00035 -0.00035 2.09556 A25 1.90486 -0.00010 0.00000 -0.00031 -0.00031 1.90456 A26 1.59193 0.00018 0.00000 0.00182 0.00182 1.59375 A27 1.58251 0.00018 0.00000 0.00186 0.00186 1.58437 A28 2.09589 -0.00004 0.00000 -0.00033 -0.00033 2.09557 A29 2.09451 -0.00006 0.00000 -0.00077 -0.00078 2.09373 A30 2.01032 0.00000 0.00000 -0.00030 -0.00031 2.01002 D1 -0.11522 -0.00013 0.00000 -0.00011 -0.00011 -0.11532 D2 -2.80963 0.00025 0.00000 0.00475 0.00475 -2.80488 D3 1.88138 0.00022 0.00000 0.00762 0.00763 1.88901 D4 -3.01231 -0.00013 0.00000 -0.00389 -0.00389 -3.01620 D5 0.57646 0.00025 0.00000 0.00096 0.00096 0.57743 D6 -1.01571 0.00022 0.00000 0.00384 0.00384 -1.01187 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.89877 -0.00001 0.00000 -0.00383 -0.00382 -2.90259 D9 2.89878 0.00000 0.00000 0.00385 0.00384 2.90262 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D11 0.86801 -0.00008 0.00000 -0.00366 -0.00367 0.86435 D12 -1.27095 -0.00008 0.00000 -0.00401 -0.00401 -1.27496 D13 3.00150 -0.00009 0.00000 -0.00380 -0.00380 2.99770 D14 3.05880 0.00009 0.00000 0.00040 0.00041 3.05921 D15 0.91984 0.00009 0.00000 0.00006 0.00007 0.91991 D16 -1.09089 0.00008 0.00000 0.00027 0.00027 -1.09062 D17 -1.23269 0.00000 0.00000 -0.00198 -0.00198 -1.23467 D18 2.91153 0.00000 0.00000 -0.00232 -0.00232 2.90921 D19 0.90080 -0.00001 0.00000 -0.00212 -0.00212 0.89868 D20 -0.57655 -0.00025 0.00000 -0.00087 -0.00087 -0.57742 D21 3.01231 0.00012 0.00000 0.00391 0.00390 3.01622 D22 1.01552 -0.00022 0.00000 -0.00368 -0.00368 1.01183 D23 2.80955 -0.00025 0.00000 -0.00465 -0.00465 2.80491 D24 0.11523 0.00013 0.00000 0.00013 0.00013 0.11536 D25 -1.88157 -0.00022 0.00000 -0.00745 -0.00745 -1.88902 D26 -3.00088 0.00009 0.00000 0.00312 0.00313 -2.99775 D27 1.27156 0.00008 0.00000 0.00335 0.00335 1.27491 D28 -0.86733 0.00007 0.00000 0.00296 0.00296 -0.86437 D29 -0.90016 0.00001 0.00000 0.00143 0.00143 -0.89873 D30 -2.91091 0.00000 0.00000 0.00166 0.00166 -2.90926 D31 1.23338 0.00000 0.00000 0.00127 0.00126 1.23465 D32 1.09150 -0.00008 0.00000 -0.00094 -0.00095 1.09055 D33 -0.91925 -0.00009 0.00000 -0.00071 -0.00072 -0.91997 D34 -3.05815 -0.00010 0.00000 -0.00110 -0.00111 -3.05926 D35 -0.00036 0.00000 0.00000 0.00038 0.00038 0.00002 D36 1.79936 0.00014 0.00000 0.00230 0.00230 1.80166 D37 -1.78760 -0.00013 0.00000 -0.00137 -0.00137 -1.78896 D38 1.78720 0.00013 0.00000 0.00189 0.00188 1.78909 D39 -2.69626 0.00026 0.00000 0.00380 0.00380 -2.69246 D40 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00011 D41 -1.79982 -0.00014 0.00000 -0.00174 -0.00174 -1.80156 D42 -0.00010 0.00000 0.00000 0.00018 0.00018 0.00008 D43 2.69613 -0.00027 0.00000 -0.00349 -0.00349 2.69264 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.019022 0.001800 NO RMS Displacement 0.005224 0.001200 NO Predicted change in Energy=-1.360587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333475 0.707689 0.252660 2 1 0 -1.898541 1.219137 1.030623 3 6 0 -0.436294 1.438531 -0.504776 4 1 0 -0.383095 2.518735 -0.392830 5 1 0 -0.092174 1.068355 -1.463756 6 6 0 -1.337787 -0.699486 0.252753 7 1 0 -1.905982 -1.207353 1.030782 8 6 0 -0.445084 -1.435927 -0.504563 9 1 0 -0.098671 -1.067999 -1.463583 10 1 0 -0.398523 -2.516424 -0.392482 11 6 0 1.560026 -0.697803 0.266707 12 1 0 2.078736 -1.241977 -0.517396 13 1 0 1.430374 -1.240516 1.196276 14 6 0 1.564275 0.688291 0.266587 15 1 0 1.438025 1.231951 1.196071 16 1 0 2.086227 1.229140 -0.517665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089084 0.000000 3 C 1.383030 2.131607 0.000000 4 H 2.144707 2.451887 1.087292 0.000000 5 H 2.148719 3.083443 1.084017 1.826232 0.000000 6 C 1.407182 2.144910 2.440831 3.418357 2.761017 7 H 2.144907 2.426501 3.393910 4.269613 3.832945 8 C 2.440843 3.393920 2.874471 3.956726 2.704815 9 H 2.761032 3.832960 2.704809 3.753941 2.136363 10 H 3.418369 4.269624 3.956729 5.035183 3.753947 11 C 3.216824 4.027395 3.023972 3.815341 2.973816 12 H 4.004668 4.926680 3.675685 4.496564 3.308486 13 H 3.510666 4.142343 3.681754 4.466082 3.837291 14 C 2.897849 3.585616 2.271594 2.752746 2.425358 15 H 2.974238 3.340690 2.539414 2.738046 3.072939 16 H 3.543963 4.275005 2.531229 2.788582 2.380414 6 7 8 9 10 6 C 0.000000 7 H 1.089084 0.000000 8 C 1.383037 2.131609 0.000000 9 H 2.148725 3.083448 1.084017 0.000000 10 H 2.144716 2.451893 1.087292 1.826227 0.000000 11 C 2.897848 3.585619 2.271596 2.425329 2.752785 12 H 3.544017 4.275048 2.531293 2.380469 2.788660 13 H 2.974166 3.340622 2.539366 3.072879 2.738057 14 C 3.216844 4.027424 3.023987 2.973790 3.815383 15 H 3.510760 4.142452 3.681824 3.837312 4.466176 16 H 4.004624 4.926654 3.675634 3.308381 4.496543 11 12 13 14 15 11 C 0.000000 12 H 1.086280 0.000000 13 H 1.084179 1.832225 0.000000 14 C 1.386101 2.145981 2.145354 0.000000 15 H 2.145356 3.076817 2.472479 1.084179 0.000000 16 H 2.145982 2.471129 3.076839 1.086280 1.832229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321554 0.703620 -0.290459 2 1 0 1.867316 1.213291 -1.083229 3 6 0 0.447020 1.437239 0.490414 4 1 0 0.394145 2.517592 0.379753 5 1 0 0.127359 1.068181 1.458250 6 6 0 1.321593 -0.703562 -0.290449 7 1 0 1.867388 -1.213210 -1.083211 8 6 0 0.447079 -1.437232 0.490413 9 1 0 0.127367 -1.068182 1.458235 10 1 0 0.394281 -2.517591 0.379775 11 6 0 -1.575551 -0.693079 -0.227467 12 1 0 -2.074910 -1.235617 0.570215 13 1 0 -1.472271 -1.236251 -1.160066 14 6 0 -1.575590 0.693022 -0.227449 15 1 0 -1.472412 1.236227 -1.160040 16 1 0 -2.074893 1.235512 0.570300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3387016 3.4615782 2.2573276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0141451121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000029 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543884997 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085140 -0.000055052 0.000038271 2 1 -0.000030754 0.000014263 -0.000035412 3 6 0.000049400 -0.000019951 0.000042004 4 1 0.000020720 0.000003296 -0.000016543 5 1 -0.000006645 0.000010502 0.000011641 6 6 -0.000081623 0.000051071 0.000038163 7 1 -0.000031193 -0.000014507 -0.000035711 8 6 0.000046078 0.000025225 0.000041048 9 1 -0.000007907 -0.000010567 0.000011092 10 1 0.000021310 -0.000003098 -0.000014928 11 6 0.000004633 -0.000032310 -0.000057960 12 1 0.000020082 -0.000007979 0.000013110 13 1 0.000028662 0.000012560 0.000006487 14 6 0.000003214 0.000031238 -0.000062411 15 1 0.000023882 -0.000011612 0.000005014 16 1 0.000025283 0.000006922 0.000016136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085140 RMS 0.000032600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136905 RMS 0.000033287 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03927 0.00184 0.00581 0.01301 0.01479 Eigenvalues --- 0.01769 0.01984 0.02479 0.03084 0.03229 Eigenvalues --- 0.03264 0.03440 0.04003 0.04771 0.05288 Eigenvalues --- 0.05319 0.05382 0.05545 0.05904 0.06204 Eigenvalues --- 0.06457 0.07273 0.07613 0.11848 0.12076 Eigenvalues --- 0.13158 0.16213 0.17305 0.32751 0.32765 Eigenvalues --- 0.32809 0.32956 0.33012 0.33086 0.33421 Eigenvalues --- 0.33498 0.33718 0.33736 0.38103 0.46506 Eigenvalues --- 0.46846 0.51887 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D20 1 0.57292 0.57223 -0.20160 0.20017 0.17252 D5 D2 D23 A17 A9 1 -0.17247 -0.14089 0.14074 -0.11719 -0.11698 RFO step: Lambda0=1.169612614D-08 Lambda=-1.16648568D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112161 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05805 R2 2.61355 0.00008 0.00000 0.00009 0.00009 2.61364 R3 2.65919 -0.00004 0.00000 0.00004 0.00004 2.65923 R4 2.05468 0.00000 0.00000 0.00001 0.00001 2.05469 R5 2.04849 -0.00002 0.00000 -0.00006 -0.00006 2.04843 R6 4.29269 0.00003 0.00000 0.00095 0.00095 4.29364 R7 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05805 R8 2.61356 0.00007 0.00000 0.00008 0.00008 2.61364 R9 2.04849 -0.00002 0.00000 -0.00006 -0.00006 2.04843 R10 2.05468 0.00000 0.00000 0.00001 0.00001 2.05469 R11 4.29269 0.00003 0.00000 0.00090 0.00090 4.29360 R12 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R13 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R14 2.61935 0.00002 0.00000 -0.00003 -0.00003 2.61932 R15 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R16 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A1 2.07103 0.00002 0.00000 0.00006 0.00006 2.07109 A2 2.05779 0.00003 0.00000 0.00023 0.00023 2.05802 A3 2.12994 -0.00005 0.00000 -0.00007 -0.00007 2.12986 A4 2.09479 -0.00002 0.00000 0.00017 0.00017 2.09496 A5 2.10595 0.00000 0.00000 -0.00016 -0.00016 2.10579 A6 1.78320 0.00014 0.00000 0.00132 0.00132 1.78452 A7 1.99853 0.00000 0.00000 -0.00021 -0.00021 1.99832 A8 1.82354 -0.00003 0.00000 0.00008 0.00008 1.82363 A9 1.47871 -0.00008 0.00000 -0.00113 -0.00112 1.47759 A10 2.05779 0.00003 0.00000 0.00024 0.00024 2.05803 A11 2.12994 -0.00005 0.00000 -0.00009 -0.00009 2.12985 A12 2.07102 0.00002 0.00000 0.00007 0.00007 2.07109 A13 2.10595 0.00000 0.00000 -0.00017 -0.00017 2.10577 A14 2.09480 -0.00002 0.00000 0.00017 0.00017 2.09497 A15 1.78320 0.00014 0.00000 0.00132 0.00132 1.78452 A16 1.99852 0.00000 0.00000 -0.00021 -0.00021 1.99831 A17 1.47868 -0.00008 0.00000 -0.00108 -0.00108 1.47760 A18 1.82359 -0.00004 0.00000 0.00005 0.00005 1.82363 A19 1.58443 0.00002 0.00000 0.00008 0.00008 1.58451 A20 1.59370 0.00003 0.00000 0.00036 0.00036 1.59406 A21 1.90457 -0.00003 0.00000 -0.00011 -0.00011 1.90447 A22 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A23 2.09373 0.00000 0.00000 0.00014 0.00014 2.09387 A24 2.09556 0.00000 0.00000 -0.00021 -0.00021 2.09536 A25 1.90456 -0.00003 0.00000 -0.00009 -0.00009 1.90446 A26 1.59375 0.00003 0.00000 0.00028 0.00028 1.59402 A27 1.58437 0.00002 0.00000 0.00016 0.00016 1.58453 A28 2.09557 0.00000 0.00000 -0.00020 -0.00020 2.09537 A29 2.09373 0.00000 0.00000 0.00014 0.00014 2.09387 A30 2.01002 0.00000 0.00000 -0.00008 -0.00008 2.00994 D1 -0.11532 0.00000 0.00000 0.00091 0.00091 -0.11441 D2 -2.80488 0.00004 0.00000 0.00149 0.00149 -2.80339 D3 1.88901 0.00005 0.00000 0.00207 0.00207 1.89108 D4 -3.01620 0.00000 0.00000 -0.00017 -0.00017 -3.01637 D5 0.57743 0.00004 0.00000 0.00041 0.00041 0.57783 D6 -1.01187 0.00005 0.00000 0.00099 0.00099 -1.01088 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -2.90259 0.00000 0.00000 -0.00107 -0.00107 -2.90366 D9 2.90262 0.00000 0.00000 0.00106 0.00106 2.90369 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 0.86435 -0.00001 0.00000 -0.00073 -0.00073 0.86362 D12 -1.27496 -0.00001 0.00000 -0.00060 -0.00060 -1.27556 D13 2.99770 -0.00001 0.00000 -0.00053 -0.00053 2.99717 D14 3.05921 0.00002 0.00000 0.00012 0.00013 3.05934 D15 0.91991 0.00002 0.00000 0.00025 0.00025 0.92016 D16 -1.09062 0.00002 0.00000 0.00032 0.00032 -1.09030 D17 -1.23467 0.00000 0.00000 -0.00037 -0.00037 -1.23504 D18 2.90921 0.00000 0.00000 -0.00024 -0.00024 2.90897 D19 0.89868 0.00000 0.00000 -0.00017 -0.00017 0.89851 D20 -0.57742 -0.00004 0.00000 -0.00041 -0.00041 -0.57783 D21 3.01622 0.00000 0.00000 0.00018 0.00018 3.01640 D22 1.01183 -0.00005 0.00000 -0.00094 -0.00094 1.01089 D23 2.80491 -0.00004 0.00000 -0.00151 -0.00151 2.80340 D24 0.11536 0.00000 0.00000 -0.00093 -0.00093 0.11443 D25 -1.88902 -0.00005 0.00000 -0.00205 -0.00205 -1.89107 D26 -2.99775 0.00001 0.00000 0.00048 0.00048 -2.99726 D27 1.27491 0.00001 0.00000 0.00055 0.00055 1.27546 D28 -0.86437 0.00001 0.00000 0.00065 0.00065 -0.86372 D29 -0.89873 0.00000 0.00000 0.00012 0.00012 -0.89862 D30 -2.90926 0.00000 0.00000 0.00018 0.00018 -2.90907 D31 1.23465 0.00000 0.00000 0.00028 0.00028 1.23493 D32 1.09055 -0.00002 0.00000 -0.00036 -0.00036 1.09019 D33 -0.91997 -0.00002 0.00000 -0.00029 -0.00029 -0.92026 D34 -3.05926 -0.00002 0.00000 -0.00019 -0.00019 -3.05945 D35 0.00002 0.00000 0.00000 0.00004 0.00004 0.00005 D36 1.80166 0.00001 0.00000 0.00022 0.00022 1.80188 D37 -1.78896 -0.00001 0.00000 -0.00017 -0.00017 -1.78913 D38 1.78909 0.00001 0.00000 0.00013 0.00013 1.78922 D39 -2.69246 0.00002 0.00000 0.00031 0.00031 -2.69215 D40 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00003 D41 -1.80156 -0.00001 0.00000 -0.00024 -0.00024 -1.80180 D42 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D43 2.69264 -0.00002 0.00000 -0.00045 -0.00045 2.69220 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004560 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-5.774049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334397 0.707697 0.252710 2 1 0 -1.900954 1.219365 1.029427 3 6 0 -0.436424 1.438480 -0.503934 4 1 0 -0.383256 2.518716 -0.392239 5 1 0 -0.091804 1.068279 -1.462689 6 6 0 -1.338699 -0.699499 0.252807 7 1 0 -1.908380 -1.207588 1.029588 8 6 0 -0.445197 -1.435854 -0.503729 9 1 0 -0.098315 -1.067880 -1.462526 10 1 0 -0.398639 -2.516383 -0.391910 11 6 0 1.560966 -0.697806 0.266277 12 1 0 2.079138 -1.242135 -0.518076 13 1 0 1.432222 -1.240308 1.196100 14 6 0 1.565227 0.688270 0.266129 15 1 0 1.439838 1.231760 1.195833 16 1 0 2.086711 1.229231 -0.518359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089073 0.000000 3 C 1.383080 2.131679 0.000000 4 H 2.144859 2.452112 1.087296 0.000000 5 H 2.148640 3.083260 1.083985 1.826082 0.000000 6 C 1.407202 2.145066 2.440843 3.418459 2.760927 7 H 2.145067 2.426965 3.394116 4.270005 3.832880 8 C 2.440837 3.394110 2.874348 3.956627 2.704658 9 H 2.760907 3.832861 2.704636 3.753715 2.136169 10 H 3.418460 4.270007 3.956629 5.035122 3.753734 11 C 3.218501 4.030239 3.024319 3.815711 2.973218 12 H 4.006017 4.928983 3.676132 4.497023 3.308065 13 H 3.512675 4.145821 3.682100 4.466435 3.836846 14 C 2.899720 3.588746 2.272096 2.753283 2.424659 15 H 2.976660 3.344957 2.540138 2.738960 3.072522 16 H 3.545493 4.277523 2.531837 2.789160 2.379830 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131682 0.000000 9 H 2.148633 3.083259 1.083985 0.000000 10 H 2.144864 2.452125 1.087296 1.826081 0.000000 11 C 2.899697 3.588716 2.272073 2.424650 2.753268 12 H 3.545465 4.277470 2.531798 2.379842 2.789086 13 H 2.976621 3.344909 2.540149 3.072550 2.739013 14 C 3.218519 4.030272 3.024300 2.973160 3.815702 15 H 3.512738 4.145916 3.682124 3.836812 4.466486 16 H 4.006012 4.928994 3.676065 3.307946 4.496952 11 12 13 14 15 11 C 0.000000 12 H 1.086280 0.000000 13 H 1.084184 1.832185 0.000000 14 C 1.386082 2.146053 2.145216 0.000000 15 H 2.145220 3.076742 2.472080 1.084183 0.000000 16 H 2.146050 2.471378 3.076744 1.086280 1.832186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322564 0.703585 -0.290049 2 1 0 1.870099 1.213452 -1.081453 3 6 0 0.447007 1.437178 0.489792 4 1 0 0.394235 2.517563 0.379359 5 1 0 0.126543 1.068111 1.457323 6 6 0 1.322550 -0.703617 -0.290036 7 1 0 1.870083 -1.213513 -1.081423 8 6 0 0.446966 -1.437170 0.489814 9 1 0 0.126503 -1.068058 1.457328 10 1 0 0.394178 -2.517559 0.379427 11 6 0 -1.576450 -0.693032 -0.227378 12 1 0 -2.075517 -1.235708 0.570395 13 1 0 -1.473823 -1.236000 -1.160174 14 6 0 -1.576459 0.693050 -0.227338 15 1 0 -1.473857 1.236080 -1.160100 16 1 0 -2.075508 1.235670 0.570484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401258 3.4585467 2.2557374 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9852595009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000079 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885619 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012441 0.000000982 -0.000003595 2 1 -0.000000815 0.000001500 0.000000853 3 6 0.000004533 -0.000008887 0.000008237 4 1 0.000006608 0.000001008 0.000002889 5 1 0.000003915 -0.000005149 0.000000224 6 6 -0.000012258 -0.000000577 -0.000003855 7 1 -0.000000706 -0.000001505 0.000000933 8 6 0.000004340 0.000009159 0.000007290 9 1 0.000004129 0.000004509 0.000000070 10 1 0.000006682 -0.000000914 0.000003588 11 6 0.000001766 -0.000002219 -0.000007511 12 1 -0.000000709 -0.000002447 -0.000001858 13 1 -0.000002920 0.000000953 0.000001029 14 6 0.000001529 0.000001938 -0.000008038 15 1 -0.000003068 -0.000001187 0.000001409 16 1 -0.000000584 0.000002838 -0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012441 RMS 0.000004643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020619 RMS 0.000004884 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04157 0.00185 0.00581 0.01340 0.01479 Eigenvalues --- 0.01813 0.01984 0.02479 0.03123 0.03229 Eigenvalues --- 0.03295 0.03440 0.04024 0.04771 0.05242 Eigenvalues --- 0.05288 0.05382 0.05520 0.05828 0.06204 Eigenvalues --- 0.06475 0.07242 0.07613 0.11849 0.12074 Eigenvalues --- 0.13158 0.15993 0.17305 0.32752 0.32765 Eigenvalues --- 0.32813 0.32956 0.33012 0.33086 0.33421 Eigenvalues --- 0.33501 0.33719 0.33747 0.38119 0.46494 Eigenvalues --- 0.46845 0.51881 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D20 1 0.57209 0.57162 -0.20021 0.19968 0.17371 D5 D2 D23 R14 A17 1 -0.17362 -0.14868 0.14868 -0.11667 -0.11517 RFO step: Lambda0=1.244030857D-09 Lambda=-2.00548299D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011577 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 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.61364 0.00000 0.00000 -0.00001 -0.00001 2.61363 R3 2.65923 0.00000 0.00000 0.00002 0.00002 2.65925 R4 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R5 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R6 4.29364 -0.00001 0.00000 0.00003 0.00003 4.29367 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61364 0.00000 0.00000 -0.00001 -0.00001 2.61363 R9 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R10 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29360 -0.00001 0.00000 0.00005 0.00005 4.29365 R12 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61932 0.00000 0.00000 -0.00003 -0.00003 2.61929 R15 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 A2 2.05802 0.00000 0.00000 0.00002 0.00002 2.05805 A3 2.12986 -0.00001 0.00000 -0.00004 -0.00004 2.12982 A4 2.09496 0.00000 0.00000 0.00004 0.00004 2.09501 A5 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10576 A6 1.78452 0.00002 0.00000 0.00017 0.00017 1.78469 A7 1.99832 0.00000 0.00000 0.00001 0.00001 1.99833 A8 1.82363 -0.00001 0.00000 -0.00012 -0.00012 1.82350 A9 1.47759 -0.00001 0.00000 -0.00016 -0.00016 1.47743 A10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 A11 2.12985 -0.00001 0.00000 -0.00003 -0.00003 2.12982 A12 2.07109 0.00000 0.00000 0.00001 0.00001 2.07111 A13 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A14 2.09497 0.00000 0.00000 0.00004 0.00004 2.09501 A15 1.78452 0.00002 0.00000 0.00017 0.00017 1.78469 A16 1.99831 0.00000 0.00000 0.00001 0.00001 1.99833 A17 1.47760 -0.00001 0.00000 -0.00016 -0.00016 1.47744 A18 1.82363 -0.00001 0.00000 -0.00013 -0.00013 1.82350 A19 1.58451 0.00000 0.00000 -0.00006 -0.00006 1.58445 A20 1.59406 0.00000 0.00000 -0.00004 -0.00004 1.59402 A21 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A22 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A23 2.09387 0.00000 0.00000 0.00005 0.00005 2.09393 A24 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A25 1.90446 0.00000 0.00000 -0.00002 -0.00002 1.90445 A26 1.59402 0.00000 0.00000 -0.00003 -0.00003 1.59400 A27 1.58453 0.00000 0.00000 -0.00006 -0.00006 1.58447 A28 2.09537 0.00000 0.00000 -0.00002 -0.00002 2.09534 A29 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A30 2.00994 0.00000 0.00000 0.00001 0.00001 2.00995 D1 -0.11441 0.00000 0.00000 0.00011 0.00011 -0.11430 D2 -2.80339 0.00000 0.00000 0.00002 0.00002 -2.80337 D3 1.89108 0.00000 0.00000 0.00011 0.00011 1.89119 D4 -3.01637 0.00000 0.00000 0.00011 0.00011 -3.01627 D5 0.57783 0.00000 0.00000 0.00001 0.00001 0.57784 D6 -1.01088 0.00001 0.00000 0.00010 0.00010 -1.01078 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.90366 0.00000 0.00000 -0.00001 -0.00001 -2.90368 D9 2.90369 0.00000 0.00000 0.00000 0.00000 2.90368 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.86362 0.00000 0.00000 -0.00004 -0.00004 0.86358 D12 -1.27556 0.00000 0.00000 0.00001 0.00001 -1.27555 D13 2.99717 0.00000 0.00000 -0.00001 -0.00001 2.99716 D14 3.05934 0.00000 0.00000 0.00004 0.00004 3.05938 D15 0.92016 0.00000 0.00000 0.00008 0.00008 0.92024 D16 -1.09030 0.00000 0.00000 0.00007 0.00007 -1.09023 D17 -1.23504 0.00000 0.00000 0.00001 0.00001 -1.23502 D18 2.90897 0.00000 0.00000 0.00006 0.00006 2.90902 D19 0.89851 0.00000 0.00000 0.00004 0.00004 0.89855 D20 -0.57783 0.00000 0.00000 -0.00001 -0.00001 -0.57784 D21 3.01640 -0.00001 0.00000 -0.00012 -0.00012 3.01627 D22 1.01089 -0.00001 0.00000 -0.00010 -0.00010 1.01079 D23 2.80340 0.00000 0.00000 -0.00002 -0.00002 2.80338 D24 0.11443 0.00000 0.00000 -0.00013 -0.00013 0.11431 D25 -1.89107 0.00000 0.00000 -0.00011 -0.00011 -1.89118 D26 -2.99726 0.00000 0.00000 0.00005 0.00005 -2.99722 D27 1.27546 0.00000 0.00000 0.00003 0.00003 1.27550 D28 -0.86372 0.00000 0.00000 0.00007 0.00007 -0.86365 D29 -0.89862 0.00000 0.00000 0.00000 0.00000 -0.89861 D30 -2.90907 0.00000 0.00000 -0.00001 -0.00001 -2.90908 D31 1.23493 0.00000 0.00000 0.00003 0.00003 1.23496 D32 1.09019 0.00000 0.00000 -0.00002 -0.00002 1.09017 D33 -0.92026 0.00000 0.00000 -0.00003 -0.00003 -0.92030 D34 -3.05945 0.00000 0.00000 0.00001 0.00001 -3.05944 D35 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D36 1.80188 0.00000 0.00000 -0.00008 -0.00008 1.80180 D37 -1.78913 0.00000 0.00000 0.00004 0.00004 -1.78910 D38 1.78922 0.00000 0.00000 -0.00008 -0.00008 1.78914 D39 -2.69215 0.00000 0.00000 -0.00013 -0.00013 -2.69228 D40 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D41 -1.80180 0.00000 0.00000 0.00005 0.00005 -1.80175 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D43 2.69220 0.00000 0.00000 0.00011 0.00011 2.69230 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-9.405412D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.084 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2721 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2721 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6646 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9161 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.0321 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0325 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6527 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.2455 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.4951 -DE/DX = 0.0 ! ! A8 A(4,3,14) 104.4861 -DE/DX = 0.0 ! ! A9 A(5,3,14) 84.6595 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9162 -DE/DX = 0.0 ! ! A11 A(1,6,8) 122.0316 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6649 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.652 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0329 -DE/DX = 0.0 ! ! A15 A(6,8,11) 102.2453 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.495 -DE/DX = 0.0 ! ! A17 A(9,8,11) 84.6601 -DE/DX = 0.0 ! ! A18 A(10,8,11) 104.4864 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.7856 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.3327 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.1178 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1607 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9701 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0551 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.1177 -DE/DX = 0.0 ! ! A26 A(3,14,15) 91.3309 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.7867 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0556 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9699 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1608 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -6.5552 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -160.6224 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 108.3511 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -172.8254 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 33.1073 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -57.9191 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3677 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3689 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0007 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 49.4818 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -73.0842 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 171.725 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 175.2872 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 52.7212 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -62.4696 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -70.7625 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 166.6715 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 51.4807 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -33.107 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 172.8267 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 57.9199 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.6228 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 6.5566 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -108.3503 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -171.7306 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 73.0787 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -49.4877 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -51.4869 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -166.6776 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 70.7561 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 62.4635 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -52.7272 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -175.2936 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0031 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 103.2399 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.5096 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) 102.5147 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2486 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0019 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -103.2357 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.001 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.2515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334397 0.707697 0.252710 2 1 0 -1.900954 1.219365 1.029427 3 6 0 -0.436424 1.438480 -0.503934 4 1 0 -0.383256 2.518716 -0.392239 5 1 0 -0.091804 1.068279 -1.462689 6 6 0 -1.338699 -0.699499 0.252807 7 1 0 -1.908380 -1.207588 1.029588 8 6 0 -0.445197 -1.435854 -0.503729 9 1 0 -0.098315 -1.067880 -1.462526 10 1 0 -0.398639 -2.516383 -0.391910 11 6 0 1.560966 -0.697806 0.266277 12 1 0 2.079138 -1.242135 -0.518076 13 1 0 1.432222 -1.240308 1.196100 14 6 0 1.565227 0.688270 0.266129 15 1 0 1.439838 1.231760 1.195833 16 1 0 2.086711 1.229231 -0.518359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089073 0.000000 3 C 1.383080 2.131679 0.000000 4 H 2.144859 2.452112 1.087296 0.000000 5 H 2.148640 3.083260 1.083985 1.826082 0.000000 6 C 1.407202 2.145066 2.440843 3.418459 2.760927 7 H 2.145067 2.426965 3.394116 4.270005 3.832880 8 C 2.440837 3.394110 2.874348 3.956627 2.704658 9 H 2.760907 3.832861 2.704636 3.753715 2.136169 10 H 3.418460 4.270007 3.956629 5.035122 3.753734 11 C 3.218501 4.030239 3.024319 3.815711 2.973218 12 H 4.006017 4.928983 3.676132 4.497023 3.308065 13 H 3.512675 4.145821 3.682100 4.466435 3.836846 14 C 2.899720 3.588746 2.272096 2.753283 2.424659 15 H 2.976660 3.344957 2.540138 2.738960 3.072522 16 H 3.545493 4.277523 2.531837 2.789160 2.379830 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131682 0.000000 9 H 2.148633 3.083259 1.083985 0.000000 10 H 2.144864 2.452125 1.087296 1.826081 0.000000 11 C 2.899697 3.588716 2.272073 2.424650 2.753268 12 H 3.545465 4.277470 2.531798 2.379842 2.789086 13 H 2.976621 3.344909 2.540149 3.072550 2.739013 14 C 3.218519 4.030272 3.024300 2.973160 3.815702 15 H 3.512738 4.145916 3.682124 3.836812 4.466486 16 H 4.006012 4.928994 3.676065 3.307946 4.496952 11 12 13 14 15 11 C 0.000000 12 H 1.086280 0.000000 13 H 1.084184 1.832185 0.000000 14 C 1.386082 2.146053 2.145216 0.000000 15 H 2.145220 3.076742 2.472080 1.084183 0.000000 16 H 2.146050 2.471378 3.076744 1.086280 1.832186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322564 0.703585 -0.290049 2 1 0 1.870099 1.213452 -1.081453 3 6 0 0.447007 1.437178 0.489792 4 1 0 0.394235 2.517563 0.379359 5 1 0 0.126543 1.068111 1.457323 6 6 0 1.322550 -0.703617 -0.290036 7 1 0 1.870083 -1.213513 -1.081423 8 6 0 0.446966 -1.437170 0.489814 9 1 0 0.126503 -1.068058 1.457328 10 1 0 0.394178 -2.517559 0.379427 11 6 0 -1.576450 -0.693032 -0.227378 12 1 0 -2.075517 -1.235708 0.570395 13 1 0 -1.473823 -1.236000 -1.160174 14 6 0 -1.576459 0.693050 -0.227338 15 1 0 -1.473857 1.236080 -1.160100 16 1 0 -2.075508 1.235670 0.570484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401258 3.4585467 2.2557374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22111 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01959 0.09612 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46605 0.50500 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67247 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05971 1.07046 Alpha virt. eigenvalues -- 1.11176 1.16085 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76504 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97578 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27782 2.27832 2.43193 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12016 4.22898 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789081 0.369502 0.564489 -0.026898 -0.029618 0.546496 2 H 0.369502 0.617446 -0.059617 -0.007309 0.005452 -0.045291 3 C 0.564489 -0.059617 5.097540 0.362287 0.370660 -0.043037 4 H -0.026898 -0.007309 0.362287 0.573311 -0.043163 0.005466 5 H -0.029618 0.005452 0.370660 -0.043163 0.564557 -0.013398 6 C 0.546496 -0.045291 -0.043037 0.005466 -0.013398 4.789082 7 H -0.045291 -0.008002 0.006653 -0.000159 -0.000012 0.369502 8 C -0.043037 0.006653 -0.030614 0.000390 0.005838 0.564489 9 H -0.013399 -0.000012 0.005839 -0.000092 0.005140 -0.029618 10 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026898 11 C -0.022239 -0.000100 -0.014200 0.000937 -0.006335 -0.013626 12 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000308 13 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002514 14 C -0.013624 0.000601 0.090671 -0.004597 -0.013435 -0.022239 15 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 16 H 0.000309 -0.000044 -0.008628 0.000387 -0.002767 0.000524 7 8 9 10 11 12 1 C -0.045291 -0.043037 -0.013399 0.005466 -0.022239 0.000524 2 H -0.008002 0.006653 -0.000012 -0.000159 -0.000100 0.000006 3 C 0.006653 -0.030614 0.005839 0.000390 -0.014200 0.000868 4 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 5 H -0.000012 0.005838 0.005140 -0.000092 -0.006335 0.000433 6 C 0.369502 0.564489 -0.029618 -0.026898 -0.013626 0.000308 7 H 0.617445 -0.059617 0.005452 -0.007309 0.000601 -0.000044 8 C -0.059617 5.097540 0.370660 0.362286 0.090674 -0.008630 9 H 0.005452 0.370660 0.564560 -0.043164 -0.013436 -0.002767 10 H -0.007309 0.362286 -0.043164 0.573311 -0.004597 0.000387 11 C 0.000601 0.090674 -0.013436 -0.004597 5.023125 0.376816 12 H -0.000044 -0.008630 -0.002767 0.000387 0.376816 0.570649 13 H 0.000400 -0.007011 0.000918 -0.000779 0.382183 -0.042359 14 C -0.000100 -0.014201 -0.006336 0.000937 0.570222 -0.038183 15 H -0.000006 0.000601 -0.000001 -0.000023 -0.034304 0.004827 16 H 0.000006 0.000868 0.000434 -0.000025 -0.038183 -0.008125 13 14 15 16 1 C 0.000448 -0.013624 -0.002515 0.000309 2 H -0.000006 0.000601 0.000400 -0.000044 3 C 0.000601 0.090671 -0.007011 -0.008628 4 H -0.000023 -0.004597 -0.000779 0.000387 5 H -0.000001 -0.013435 0.000918 -0.002767 6 C -0.002514 -0.022239 0.000448 0.000524 7 H 0.000400 -0.000100 -0.000006 0.000006 8 C -0.007011 -0.014201 0.000601 0.000868 9 H 0.000918 -0.006336 -0.000001 0.000434 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382183 0.570222 -0.034304 -0.038183 12 H -0.042359 -0.038183 0.004827 -0.008125 13 H 0.553323 -0.034305 -0.007934 0.004828 14 C -0.034305 5.023128 0.382184 0.376816 15 H -0.007934 0.382184 0.553321 -0.042359 16 H 0.004828 0.376816 -0.042359 0.570651 Mulliken charges: 1 1 C -0.079695 2 H 0.120481 3 C -0.336891 4 H 0.140275 5 H 0.155821 6 C -0.079695 7 H 0.120481 8 C -0.336889 9 H 0.155821 10 H 0.140275 11 C -0.297536 12 H 0.145313 13 H 0.152232 14 C -0.297538 15 H 0.152233 16 H 0.145311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040786 3 C -0.040794 6 C 0.040786 8 C -0.040793 11 C 0.000009 14 C 0.000006 Electronic spatial extent (au): = 615.1302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0067 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6395 YY= -35.6271 ZZ= -36.6986 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9565 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6326 YYY= -0.0001 ZZZ= 0.1693 XYY= -1.1113 XXY= -0.0002 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0001 YYZ= -1.1627 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1109 YYYY= -313.5694 ZZZZ= -102.6239 XXXY= 0.0002 XXXZ= -16.8007 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= -2.7280 ZZZY= 0.0003 XXYY= -122.2732 XXZZ= -82.8037 YYZZ= -71.9645 XXYZ= 0.0000 YYXZ= -4.1384 ZZXY= -0.0001 N-N= 2.239852595009D+02 E-N=-9.900948429462D+02 KE= 2.321594122457D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\21-Oct-2015\ 0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine\\Title Card Required\\0,1\C,-1.3343970104,0.70769 66788,0.2527099991\H,-1.9009537472,1.2193647237,1.0294267776\C,-0.4364 237312,1.4384799937,-0.5039344969\H,-0.3832559659,2.5187160518,-0.3922 389338\H,-0.0918035061,1.0682792196,-1.4626892625\C,-1.3386989499,-0.6 994989688,0.2528073079\H,-1.9083800323,-1.207588489,1.0295876839\C,-0. 445197363,-1.4358543542,-0.5037292899\H,-0.0983148218,-1.0678802918,-1 .4625256115\H,-0.3986388835,-2.5163827512,-0.3919097552\C,1.5609659805 ,-0.6978055593,0.2662769252\H,2.0791376463,-1.2421345134,-0.5180757646 \H,1.4322215177,-1.2403082825,1.1960997255\C,1.5652271055,0.6882702108 ,0.2661287757\H,1.4398381841,1.231759906,1.1958328866\H,2.0867105771,1 .229231426,-0.5183589671\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5 438856\RMSD=2.862e-09\RMSF=4.643e-06\Dipole=0.1551493,-0.0004811,0.001 4417\Quadrupole=-2.1158051,1.5077107,0.6080944,0.0109347,-1.9984887,0. 0060715\PG=C01 [X(C6H10)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 15 minutes 10.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Oct 21 20:17:20 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3343970104,0.7076966788,0.2527099991 H,0,-1.9009537472,1.2193647237,1.0294267776 C,0,-0.4364237312,1.4384799937,-0.5039344969 H,0,-0.3832559659,2.5187160518,-0.3922389338 H,0,-0.0918035061,1.0682792196,-1.4626892625 C,0,-1.3386989499,-0.6994989688,0.2528073079 H,0,-1.9083800323,-1.207588489,1.0295876839 C,0,-0.445197363,-1.4358543542,-0.5037292899 H,0,-0.0983148218,-1.0678802918,-1.4625256115 H,0,-0.3986388835,-2.5163827512,-0.3919097552 C,0,1.5609659805,-0.6978055593,0.2662769252 H,0,2.0791376463,-1.2421345134,-0.5180757646 H,0,1.4322215177,-1.2403082825,1.1960997255 C,0,1.5652271055,0.6882702108,0.2661287757 H,0,1.4398381841,1.231759906,1.1958328866 H,0,2.0867105771,1.229231426,-0.5183589671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2721 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2721 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6646 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.9161 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.0321 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0325 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.6527 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 102.2455 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.4951 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 104.4861 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 84.6595 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9162 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 122.0316 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.6649 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.652 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0329 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 102.2453 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.495 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 84.6601 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 104.4864 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.7856 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 91.3327 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.1178 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.1607 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9701 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0551 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 109.1177 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 91.3309 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 90.7867 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0556 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9699 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.1608 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -6.5552 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -160.6224 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 108.3511 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -172.8254 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 33.1073 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -57.9191 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -166.3677 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 166.3689 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0007 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 49.4818 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -73.0842 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) 171.725 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 175.2872 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) 52.7212 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -62.4696 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -70.7625 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 166.6715 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 51.4807 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -33.107 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 172.8267 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 57.9199 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.6228 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 6.5566 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -108.3503 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -171.7306 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 73.0787 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -49.4877 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -51.4869 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -166.6776 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 70.7561 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 62.4635 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -52.7272 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -175.2936 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) 0.0031 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 103.2399 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.5096 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) 102.5147 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.2486 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0019 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) -103.2357 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.001 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.2515 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334397 0.707697 0.252710 2 1 0 -1.900954 1.219365 1.029427 3 6 0 -0.436424 1.438480 -0.503934 4 1 0 -0.383256 2.518716 -0.392239 5 1 0 -0.091804 1.068279 -1.462689 6 6 0 -1.338699 -0.699499 0.252807 7 1 0 -1.908380 -1.207588 1.029588 8 6 0 -0.445197 -1.435854 -0.503729 9 1 0 -0.098315 -1.067880 -1.462526 10 1 0 -0.398639 -2.516383 -0.391910 11 6 0 1.560966 -0.697806 0.266277 12 1 0 2.079138 -1.242135 -0.518076 13 1 0 1.432222 -1.240308 1.196100 14 6 0 1.565227 0.688270 0.266129 15 1 0 1.439838 1.231760 1.195833 16 1 0 2.086711 1.229231 -0.518359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089073 0.000000 3 C 1.383080 2.131679 0.000000 4 H 2.144859 2.452112 1.087296 0.000000 5 H 2.148640 3.083260 1.083985 1.826082 0.000000 6 C 1.407202 2.145066 2.440843 3.418459 2.760927 7 H 2.145067 2.426965 3.394116 4.270005 3.832880 8 C 2.440837 3.394110 2.874348 3.956627 2.704658 9 H 2.760907 3.832861 2.704636 3.753715 2.136169 10 H 3.418460 4.270007 3.956629 5.035122 3.753734 11 C 3.218501 4.030239 3.024319 3.815711 2.973218 12 H 4.006017 4.928983 3.676132 4.497023 3.308065 13 H 3.512675 4.145821 3.682100 4.466435 3.836846 14 C 2.899720 3.588746 2.272096 2.753283 2.424659 15 H 2.976660 3.344957 2.540138 2.738960 3.072522 16 H 3.545493 4.277523 2.531837 2.789160 2.379830 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131682 0.000000 9 H 2.148633 3.083259 1.083985 0.000000 10 H 2.144864 2.452125 1.087296 1.826081 0.000000 11 C 2.899697 3.588716 2.272073 2.424650 2.753268 12 H 3.545465 4.277470 2.531798 2.379842 2.789086 13 H 2.976621 3.344909 2.540149 3.072550 2.739013 14 C 3.218519 4.030272 3.024300 2.973160 3.815702 15 H 3.512738 4.145916 3.682124 3.836812 4.466486 16 H 4.006012 4.928994 3.676065 3.307946 4.496952 11 12 13 14 15 11 C 0.000000 12 H 1.086280 0.000000 13 H 1.084184 1.832185 0.000000 14 C 1.386082 2.146053 2.145216 0.000000 15 H 2.145220 3.076742 2.472080 1.084183 0.000000 16 H 2.146050 2.471378 3.076744 1.086280 1.832186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322564 0.703585 -0.290049 2 1 0 1.870099 1.213452 -1.081453 3 6 0 0.447007 1.437178 0.489792 4 1 0 0.394235 2.517563 0.379359 5 1 0 0.126543 1.068111 1.457323 6 6 0 1.322550 -0.703617 -0.290036 7 1 0 1.870083 -1.213513 -1.081423 8 6 0 0.446966 -1.437170 0.489814 9 1 0 0.126503 -1.068058 1.457328 10 1 0 0.394178 -2.517559 0.379427 11 6 0 -1.576450 -0.693032 -0.227378 12 1 0 -2.075517 -1.235708 0.570395 13 1 0 -1.473823 -1.236000 -1.160174 14 6 0 -1.576459 0.693050 -0.227338 15 1 0 -1.473857 1.236080 -1.160100 16 1 0 -2.075508 1.235670 0.570484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401258 3.4585467 2.2557374 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9852595009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885619 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22111 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01959 0.09612 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46605 0.50500 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67247 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05971 1.07046 Alpha virt. eigenvalues -- 1.11176 1.16085 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76504 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97578 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19523 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27782 2.27832 2.43193 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12016 4.22898 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789081 0.369502 0.564489 -0.026898 -0.029618 0.546496 2 H 0.369502 0.617446 -0.059617 -0.007309 0.005452 -0.045291 3 C 0.564489 -0.059617 5.097540 0.362287 0.370660 -0.043037 4 H -0.026898 -0.007309 0.362287 0.573311 -0.043163 0.005466 5 H -0.029618 0.005452 0.370660 -0.043163 0.564557 -0.013398 6 C 0.546496 -0.045291 -0.043037 0.005466 -0.013398 4.789082 7 H -0.045291 -0.008002 0.006653 -0.000159 -0.000012 0.369502 8 C -0.043037 0.006653 -0.030614 0.000390 0.005838 0.564489 9 H -0.013399 -0.000012 0.005839 -0.000092 0.005140 -0.029618 10 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026898 11 C -0.022239 -0.000100 -0.014200 0.000937 -0.006335 -0.013626 12 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000308 13 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002514 14 C -0.013624 0.000601 0.090671 -0.004597 -0.013435 -0.022239 15 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 16 H 0.000309 -0.000044 -0.008628 0.000387 -0.002767 0.000524 7 8 9 10 11 12 1 C -0.045291 -0.043037 -0.013399 0.005466 -0.022239 0.000524 2 H -0.008002 0.006653 -0.000012 -0.000159 -0.000100 0.000006 3 C 0.006653 -0.030614 0.005839 0.000390 -0.014200 0.000868 4 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 5 H -0.000012 0.005838 0.005140 -0.000092 -0.006335 0.000433 6 C 0.369502 0.564489 -0.029618 -0.026898 -0.013626 0.000308 7 H 0.617446 -0.059617 0.005452 -0.007309 0.000601 -0.000044 8 C -0.059617 5.097540 0.370660 0.362286 0.090674 -0.008630 9 H 0.005452 0.370660 0.564560 -0.043164 -0.013436 -0.002767 10 H -0.007309 0.362286 -0.043164 0.573311 -0.004597 0.000387 11 C 0.000601 0.090674 -0.013436 -0.004597 5.023125 0.376816 12 H -0.000044 -0.008630 -0.002767 0.000387 0.376816 0.570649 13 H 0.000400 -0.007011 0.000918 -0.000779 0.382183 -0.042359 14 C -0.000100 -0.014201 -0.006336 0.000937 0.570222 -0.038183 15 H -0.000006 0.000601 -0.000001 -0.000023 -0.034304 0.004827 16 H 0.000006 0.000868 0.000434 -0.000025 -0.038183 -0.008125 13 14 15 16 1 C 0.000448 -0.013624 -0.002515 0.000309 2 H -0.000006 0.000601 0.000400 -0.000044 3 C 0.000601 0.090671 -0.007011 -0.008628 4 H -0.000023 -0.004597 -0.000779 0.000387 5 H -0.000001 -0.013435 0.000918 -0.002767 6 C -0.002514 -0.022239 0.000448 0.000524 7 H 0.000400 -0.000100 -0.000006 0.000006 8 C -0.007011 -0.014201 0.000601 0.000868 9 H 0.000918 -0.006336 -0.000001 0.000434 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382183 0.570222 -0.034304 -0.038183 12 H -0.042359 -0.038183 0.004827 -0.008125 13 H 0.553323 -0.034305 -0.007934 0.004828 14 C -0.034305 5.023128 0.382184 0.376816 15 H -0.007934 0.382184 0.553321 -0.042359 16 H 0.004828 0.376816 -0.042359 0.570651 Mulliken charges: 1 1 C -0.079695 2 H 0.120481 3 C -0.336890 4 H 0.140275 5 H 0.155821 6 C -0.079695 7 H 0.120481 8 C -0.336889 9 H 0.155821 10 H 0.140275 11 C -0.297536 12 H 0.145313 13 H 0.152232 14 C -0.297538 15 H 0.152233 16 H 0.145311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040786 3 C -0.040794 6 C 0.040786 8 C -0.040793 11 C 0.000009 14 C 0.000006 APT charges: 1 1 C -0.060659 2 H 0.005099 3 C 0.067117 4 H 0.002109 5 H -0.004477 6 C -0.060661 7 H 0.005100 8 C 0.067120 9 H -0.004481 10 H 0.002110 11 C -0.008303 12 H 0.004292 13 H -0.005174 14 C -0.008311 15 H -0.005169 16 H 0.004288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055560 3 C 0.064749 6 C -0.055561 8 C 0.064749 11 C -0.009185 14 C -0.009192 Electronic spatial extent (au): = 615.1302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0067 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6395 YY= -35.6271 ZZ= -36.6986 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9844 YY= 2.0280 ZZ= 0.9565 XY= 0.0000 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6326 YYY= -0.0001 ZZZ= 0.1693 XYY= -1.1113 XXY= -0.0002 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0001 YYZ= -1.1627 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1110 YYYY= -313.5694 ZZZZ= -102.6239 XXXY= 0.0002 XXXZ= -16.8007 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= -2.7280 ZZZY= 0.0003 XXYY= -122.2732 XXZZ= -82.8037 YYZZ= -71.9645 XXYZ= 0.0000 YYXZ= -4.1384 ZZXY= -0.0001 N-N= 2.239852595009D+02 E-N=-9.900948415357D+02 KE= 2.321594118166D+02 Exact polarizability: 76.071 0.000 80.744 -6.780 0.000 50.534 Approx polarizability: 130.579 0.000 137.838 -12.361 0.000 74.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -526.7923 -9.9274 -2.0612 -0.0008 0.0005 0.0008 Low frequencies --- 8.0151 136.1554 201.4626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9328976 3.1388736 0.8390406 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 -- -526.7923 136.1546 201.4615 Red. masses -- 8.2206 2.2122 3.8184 Frc consts -- 1.3441 0.0242 0.0913 IR Inten -- 5.8037 0.7844 0.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 0.03 -0.02 -0.04 0.09 0.05 0.06 2 1 -0.09 -0.01 -0.09 0.04 -0.09 -0.08 0.20 0.04 0.13 3 6 0.36 0.12 0.11 0.10 0.07 -0.05 0.21 0.11 0.11 4 1 0.24 0.10 0.06 0.11 0.06 -0.13 0.30 0.12 0.16 5 1 -0.18 -0.04 -0.14 0.10 0.13 -0.02 -0.01 0.05 0.01 6 6 0.01 -0.07 0.02 -0.03 -0.02 0.04 -0.09 0.05 -0.06 7 1 -0.09 0.01 -0.09 -0.04 -0.09 0.08 -0.20 0.04 -0.13 8 6 0.36 -0.12 0.11 -0.10 0.07 0.05 -0.21 0.11 -0.11 9 1 -0.18 0.04 -0.14 -0.10 0.13 0.02 0.01 0.05 -0.01 10 1 0.24 -0.10 0.06 -0.11 0.06 0.13 -0.30 0.12 -0.16 11 6 -0.38 0.10 -0.12 0.09 -0.05 -0.16 0.06 -0.16 0.13 12 1 0.09 -0.05 0.06 0.06 -0.30 -0.34 0.04 -0.01 0.22 13 1 0.12 -0.04 0.02 0.20 0.19 -0.29 -0.09 -0.29 0.19 14 6 -0.38 -0.10 -0.12 -0.09 -0.05 0.16 -0.06 -0.16 -0.13 15 1 0.12 0.04 0.02 -0.20 0.19 0.29 0.09 -0.29 -0.19 16 1 0.09 0.05 0.06 -0.06 -0.30 0.34 -0.04 -0.01 -0.22 4 5 6 A A A Frequencies -- 283.8535 374.9666 405.1914 Red. masses -- 2.7341 2.5517 2.9188 Frc consts -- 0.1298 0.2114 0.2823 IR Inten -- 0.3239 0.1109 2.3232 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 3 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.03 4 1 -0.04 0.03 -0.27 0.06 0.20 -0.33 -0.12 0.03 -0.07 5 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 6 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 7 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 8 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.03 9 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 10 1 -0.04 -0.03 -0.27 0.06 -0.20 -0.33 0.12 0.03 0.07 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 12 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 13 1 -0.27 0.00 0.05 0.10 0.01 0.01 -0.35 -0.09 -0.09 14 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 15 1 -0.27 0.00 0.05 0.10 -0.01 0.01 0.35 -0.09 0.09 16 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 7 8 9 A A A Frequencies -- 490.9959 590.0402 626.7175 Red. masses -- 2.5059 1.9945 1.0931 Frc consts -- 0.3559 0.4091 0.2530 IR Inten -- 0.6452 0.0114 1.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 2 1 0.40 0.04 0.34 -0.21 -0.01 0.10 -0.04 -0.01 0.00 3 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 4 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 5 1 -0.31 0.09 -0.14 -0.07 0.48 0.21 -0.02 -0.03 0.00 6 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 7 1 -0.40 0.04 -0.34 0.21 -0.01 -0.10 -0.04 0.01 0.00 8 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 9 1 0.31 0.09 0.14 0.07 0.48 -0.21 -0.02 0.03 0.00 10 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 11 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 0.45 0.06 0.25 13 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 14 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 16 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 0.45 -0.06 0.25 10 11 12 A A A Frequencies -- 695.9540 782.2986 814.9335 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0294 0.4999 0.1773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.00 3 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.03 4 1 0.32 0.09 0.28 -0.43 -0.10 -0.31 -0.28 -0.03 -0.06 5 1 -0.19 -0.11 -0.14 0.30 0.13 0.18 -0.31 -0.15 -0.19 6 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 7 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.00 8 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 9 1 -0.19 0.11 -0.14 -0.30 0.13 -0.18 -0.31 0.15 -0.19 10 1 0.32 -0.09 0.28 0.43 -0.10 0.31 -0.28 0.03 -0.06 11 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 12 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.33 -0.13 0.09 13 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.34 0.05 0.06 14 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 15 1 0.02 0.00 0.01 -0.02 -0.02 -0.03 0.34 -0.05 0.06 16 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.33 0.13 0.09 13 14 15 A A A Frequencies -- 856.6008 911.2942 949.9612 Red. masses -- 1.0294 1.1525 1.3724 Frc consts -- 0.4450 0.5639 0.7297 IR Inten -- 0.2566 14.1696 17.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 2 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 4 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.07 0.13 0.42 5 1 -0.07 -0.02 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 6 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 7 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 8 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 9 1 -0.07 0.02 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 10 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.07 -0.13 0.42 11 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 12 1 -0.13 0.43 0.18 -0.35 0.11 -0.14 -0.14 0.04 -0.05 13 1 0.08 -0.43 0.24 -0.35 0.12 -0.11 -0.10 0.04 -0.03 14 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 15 1 0.08 0.43 0.24 0.35 0.12 0.11 -0.10 -0.04 -0.03 16 1 -0.13 -0.43 0.18 0.35 0.11 0.14 -0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.3191 984.0091 994.3285 Red. masses -- 1.2904 1.3078 1.1407 Frc consts -- 0.7173 0.7461 0.6645 IR Inten -- 0.1096 2.7729 1.9581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.01 -0.01 2 1 -0.30 -0.07 -0.16 -0.26 -0.04 -0.19 0.11 -0.01 0.06 3 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 -0.04 -0.01 -0.02 4 1 0.55 -0.03 0.01 0.32 0.04 0.19 0.15 0.01 0.06 5 1 -0.20 0.07 -0.07 0.20 0.02 0.07 0.19 0.05 0.08 6 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.01 0.01 7 1 -0.30 0.07 -0.16 0.26 -0.04 0.19 -0.11 -0.01 -0.06 8 6 -0.01 0.07 -0.05 0.06 0.00 0.04 0.04 -0.01 0.02 9 1 -0.20 -0.07 -0.07 -0.20 0.02 -0.07 -0.19 0.05 -0.08 10 1 0.55 0.03 0.01 -0.32 0.04 -0.19 -0.15 0.01 -0.06 11 6 0.00 0.00 0.01 0.05 -0.02 0.04 0.05 -0.01 -0.04 12 1 0.06 -0.01 0.03 -0.40 0.06 -0.17 0.27 0.06 0.15 13 1 0.11 -0.04 0.05 -0.03 0.07 -0.03 -0.54 0.01 -0.12 14 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 0.04 15 1 0.11 0.04 0.05 0.03 0.07 0.03 0.54 0.01 0.12 16 1 0.06 0.01 0.03 0.40 0.06 0.17 -0.27 0.06 -0.15 19 20 21 A A A Frequencies -- 1012.2331 1016.8595 1110.0356 Red. masses -- 1.1872 1.1260 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5732 5.1350 1.5837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 1 0.08 -0.06 0.01 0.39 0.08 0.30 -0.16 0.55 0.04 3 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 4 1 0.08 0.06 0.19 0.00 -0.03 -0.08 0.15 0.05 0.02 5 1 0.45 -0.01 0.14 0.34 0.11 0.18 -0.19 0.25 0.10 6 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 7 1 0.08 0.06 0.01 -0.39 0.08 -0.30 -0.16 -0.55 0.04 8 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 9 1 0.45 0.01 0.14 -0.34 0.11 -0.18 -0.19 -0.25 0.10 10 1 0.08 -0.06 0.19 0.00 -0.03 0.08 0.15 -0.05 0.02 11 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 12 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 0.07 -0.03 0.03 13 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.03 0.02 14 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 15 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.03 0.02 16 1 0.28 0.09 0.11 0.22 0.02 0.10 0.07 0.03 0.03 22 23 24 A A A Frequencies -- 1114.4064 1255.9511 1260.2773 Red. masses -- 1.5290 1.4096 1.7985 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4867 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 2 1 -0.13 0.32 0.01 0.06 -0.10 -0.06 -0.09 0.26 0.15 3 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 4 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 5 1 -0.23 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 6 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 7 1 0.13 0.32 -0.01 -0.06 -0.10 0.06 -0.09 -0.26 0.15 8 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 9 1 0.23 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 10 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.12 0.02 0.17 0.00 12 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 13 1 0.01 0.00 0.00 -0.09 0.44 -0.15 0.00 0.37 -0.10 14 6 0.00 0.00 0.00 0.04 0.00 -0.12 0.02 -0.17 0.00 15 1 -0.01 0.00 0.00 0.09 0.44 0.15 0.00 -0.37 -0.10 16 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1280.9928 1326.6190 1454.2573 Red. masses -- 1.4688 1.5002 1.2165 Frc consts -- 1.4201 1.5555 1.5158 IR Inten -- 0.2662 1.5374 0.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 0.05 -0.06 -0.05 2 1 -0.23 0.42 0.24 -0.21 0.41 0.22 -0.11 0.34 0.09 3 6 0.06 0.00 -0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 4 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 -0.20 0.05 0.40 5 1 0.25 -0.27 -0.14 0.19 -0.23 -0.11 -0.10 0.36 0.10 6 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 -0.05 -0.06 0.05 7 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 0.11 0.34 -0.09 8 6 -0.06 0.00 0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 9 1 -0.25 -0.27 0.14 0.19 0.23 -0.11 0.10 0.36 -0.10 10 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 0.20 0.05 -0.40 11 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 12 1 0.08 -0.13 0.00 -0.05 -0.20 -0.09 -0.01 0.00 0.00 13 1 -0.02 0.10 -0.03 -0.08 -0.21 0.05 -0.01 -0.01 0.00 14 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 15 1 0.02 0.10 0.03 -0.08 0.21 0.05 0.01 -0.01 0.00 16 1 -0.08 -0.13 0.00 -0.05 0.20 -0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.8228 1513.9704 1567.6563 Red. masses -- 1.1082 1.6242 1.4396 Frc consts -- 1.4550 2.1935 2.0844 IR Inten -- 1.1840 6.8908 2.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 2 1 0.00 0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.03 -0.05 -0.05 4 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.09 -0.02 0.25 5 1 0.01 0.00 0.00 0.08 -0.30 -0.05 -0.03 0.32 0.08 6 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 7 1 0.00 0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 8 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.05 9 1 -0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.08 10 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.09 0.02 0.25 11 6 -0.01 -0.07 0.00 0.02 0.01 0.00 0.02 0.10 0.01 12 1 0.02 0.38 0.31 -0.02 -0.10 -0.09 -0.03 -0.27 -0.27 13 1 0.19 0.40 -0.24 -0.08 -0.10 0.06 -0.18 -0.27 0.20 14 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 15 1 -0.19 0.40 0.24 -0.08 0.10 0.06 -0.18 0.27 0.20 16 1 -0.02 0.38 -0.31 -0.02 0.10 -0.09 -0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1612.9307 1616.7338 3152.4123 Red. masses -- 2.4763 2.3695 1.0816 Frc consts -- 3.7956 3.6490 6.3327 IR Inten -- 1.3005 0.6294 4.0062 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 3 6 -0.06 0.08 0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 4 1 0.07 0.06 -0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 5 1 0.06 -0.35 -0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 6 6 0.06 0.16 -0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 7 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 8 6 -0.06 -0.08 0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 0.06 0.35 -0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 10 1 0.07 -0.06 -0.21 0.16 -0.08 -0.33 0.01 0.20 0.02 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.22 -0.24 0.01 0.00 0.01 -0.02 -0.02 0.03 13 1 -0.12 -0.22 0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 14 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 16 1 0.04 0.22 -0.24 -0.01 0.00 -0.01 0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3161.9291 3162.8110 3170.0794 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2049 6.2754 6.2863 IR Inten -- 3.0077 23.4129 26.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 2 1 -0.05 -0.05 0.07 -0.19 -0.18 0.28 0.08 0.07 -0.12 3 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 4 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 5 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 6 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 7 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.08 0.07 0.12 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 10 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 11 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 1 0.24 0.26 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.13 13 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 14 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 15 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 16 1 -0.24 0.26 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 37 38 39 A A A Frequencies -- 3174.0891 3177.1100 3238.6244 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3302 6.4409 6.8869 IR Inten -- 10.4170 7.5683 1.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 3 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 4 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.01 5 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 6 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.09 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 10 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 11 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 13 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 14 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 15 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 16 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 40 41 42 A A A Frequencies -- 3244.4329 3246.7950 3262.9161 Red. masses -- 1.1143 1.1140 1.1168 Frc consts -- 6.9111 6.9192 7.0054 IR Inten -- 8.1482 15.9362 22.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 0.01 3 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 4 1 0.03 -0.42 0.04 0.02 -0.38 0.03 0.00 -0.05 0.00 5 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 -0.02 -0.02 0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 0.01 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 9 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 -0.02 0.02 0.06 10 1 0.03 0.42 0.04 -0.02 -0.38 -0.03 0.00 0.05 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.07 12 1 0.02 0.02 -0.02 0.07 0.08 -0.12 -0.19 -0.22 0.31 13 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 -0.06 0.28 0.48 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 15 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 -0.06 -0.28 0.48 16 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 -0.19 0.22 0.31 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.82693 521.82069 800.06708 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10826 Rotational constants (GHZ): 4.34013 3.45855 2.25574 1 imaginary frequencies ignored. Zero-point vibrational energy 369030.2 (Joules/Mol) 88.20032 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.90 289.86 408.40 539.49 582.98 (Kelvin) 706.43 848.94 901.71 1001.32 1125.55 1172.51 1232.46 1311.15 1366.78 1397.51 1415.77 1430.62 1456.38 1463.03 1597.09 1603.38 1807.03 1813.26 1843.06 1908.71 2092.35 2147.84 2178.26 2255.50 2320.64 2326.12 4535.61 4549.30 4550.57 4561.03 4566.80 4571.15 4659.65 4668.01 4671.41 4694.60 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110983 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.453 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.523 1.059 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894349D-51 -51.048493 -117.543499 Total V=0 0.400605D+14 13.602717 31.321413 Vib (Bot) 0.205155D-63 -63.687917 -146.646848 Vib (Bot) 1 0.149495D+01 0.174626 0.402091 Vib (Bot) 2 0.989189D+00 -0.004721 -0.010869 Vib (Bot) 3 0.675943D+00 -0.170090 -0.391646 Vib (Bot) 4 0.483881D+00 -0.315261 -0.725916 Vib (Bot) 5 0.438204D+00 -0.358324 -0.825071 Vib (Bot) 6 0.337400D+00 -0.471855 -1.086487 Vib (Bot) 7 0.255656D+00 -0.592344 -1.363923 Vib (V=0) 0.918952D+01 0.963293 2.218064 Vib (V=0) 1 0.207635D+01 0.317300 0.730609 Vib (V=0) 2 0.160838D+01 0.206387 0.475225 Vib (V=0) 3 0.134077D+01 0.127355 0.293246 Vib (V=0) 4 0.119580D+01 0.077659 0.178817 Vib (V=0) 5 0.116485D+01 0.066269 0.152591 Vib (V=0) 6 0.110319D+01 0.042650 0.098206 Vib (V=0) 7 0.106157D+01 0.025948 0.059748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149151D+06 5.173627 11.912715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012411 0.000001000 -0.000003616 2 1 -0.000000818 0.000001499 0.000000858 3 6 0.000004508 -0.000008906 0.000008240 4 1 0.000006608 0.000001004 0.000002890 5 1 0.000003913 -0.000005145 0.000000234 6 6 -0.000012255 -0.000000573 -0.000003864 7 1 -0.000000709 -0.000001511 0.000000939 8 6 0.000004331 0.000009169 0.000007285 9 1 0.000004128 0.000004506 0.000000075 10 1 0.000006681 -0.000000922 0.000003589 11 6 0.000001777 -0.000002183 -0.000007514 12 1 -0.000000709 -0.000002450 -0.000001857 13 1 -0.000002922 0.000000948 0.000001033 14 6 0.000001535 0.000001919 -0.000008039 15 1 -0.000003069 -0.000001189 0.000001407 16 1 -0.000000588 0.000002834 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012411 RMS 0.000004642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020620 RMS 0.000004883 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03373 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01975 0.02215 0.02530 0.02573 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05162 0.05470 0.05595 0.05757 Eigenvalues --- 0.06091 0.06512 0.07464 0.09214 0.12103 Eigenvalues --- 0.12616 0.14103 0.16767 0.35287 0.35379 Eigenvalues --- 0.35939 0.35969 0.35999 0.36021 0.36192 Eigenvalues --- 0.36644 0.36675 0.36725 0.37554 0.46061 Eigenvalues --- 0.46278 0.50298 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D5 1 0.58161 0.58160 -0.18737 0.18736 -0.17757 D20 D2 D23 A17 A9 1 0.17756 -0.15018 0.15017 -0.11870 -0.11869 Angle between quadratic step and forces= 47.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.61364 0.00000 0.00000 -0.00001 -0.00001 2.61363 R3 2.65923 0.00000 0.00000 0.00004 0.00004 2.65926 R4 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R5 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R6 4.29364 -0.00001 0.00000 0.00004 0.00004 4.29368 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61364 0.00000 0.00000 -0.00002 -0.00002 2.61363 R9 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R10 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29360 -0.00001 0.00000 0.00008 0.00008 4.29368 R12 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61932 0.00000 0.00000 -0.00003 -0.00003 2.61928 R15 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 A2 2.05802 0.00000 0.00000 0.00002 0.00002 2.05804 A3 2.12986 -0.00001 0.00000 -0.00005 -0.00005 2.12981 A4 2.09496 0.00000 0.00000 0.00005 0.00005 2.09501 A5 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10576 A6 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A7 1.99832 0.00000 0.00000 0.00002 0.00002 1.99834 A8 1.82363 -0.00001 0.00000 -0.00015 -0.00015 1.82348 A9 1.47759 -0.00001 0.00000 -0.00018 -0.00018 1.47740 A10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05804 A11 2.12985 -0.00001 0.00000 -0.00004 -0.00004 2.12981 A12 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 A13 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10576 A14 2.09497 0.00000 0.00000 0.00004 0.00004 2.09501 A15 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A16 1.99831 0.00000 0.00000 0.00002 0.00002 1.99834 A17 1.47760 -0.00001 0.00000 -0.00020 -0.00020 1.47740 A18 1.82363 -0.00001 0.00000 -0.00016 -0.00016 1.82348 A19 1.58451 0.00000 0.00000 -0.00005 -0.00005 1.58446 A20 1.59406 0.00000 0.00000 -0.00007 -0.00007 1.59399 A21 1.90447 0.00000 0.00000 -0.00003 -0.00003 1.90444 A22 2.00993 0.00000 0.00000 0.00002 0.00002 2.00996 A23 2.09387 0.00000 0.00000 0.00006 0.00006 2.09393 A24 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A25 1.90446 0.00000 0.00000 -0.00002 -0.00002 1.90444 A26 1.59402 0.00000 0.00000 -0.00004 -0.00004 1.59399 A27 1.58453 0.00000 0.00000 -0.00007 -0.00007 1.58446 A28 2.09537 0.00000 0.00000 -0.00003 -0.00003 2.09534 A29 2.09387 0.00000 0.00000 0.00006 0.00006 2.09393 A30 2.00994 0.00000 0.00000 0.00002 0.00002 2.00996 D1 -0.11441 0.00000 0.00000 0.00007 0.00007 -0.11434 D2 -2.80339 0.00000 0.00000 -0.00005 -0.00005 -2.80344 D3 1.89108 0.00000 0.00000 0.00005 0.00005 1.89114 D4 -3.01637 0.00000 0.00000 0.00012 0.00012 -3.01625 D5 0.57783 0.00000 0.00000 0.00000 0.00000 0.57783 D6 -1.01088 0.00001 0.00000 0.00010 0.00010 -1.01078 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.90366 0.00000 0.00000 0.00004 0.00004 -2.90362 D9 2.90369 0.00000 0.00000 -0.00006 -0.00006 2.90362 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.86362 0.00000 0.00000 -0.00001 -0.00001 0.86362 D12 -1.27556 0.00000 0.00000 0.00004 0.00004 -1.27552 D13 2.99717 0.00000 0.00000 0.00003 0.00003 2.99719 D14 3.05934 0.00000 0.00000 0.00008 0.00008 3.05942 D15 0.92016 0.00000 0.00000 0.00013 0.00013 0.92029 D16 -1.09030 0.00000 0.00000 0.00011 0.00011 -1.09019 D17 -1.23504 0.00000 0.00000 0.00005 0.00005 -1.23498 D18 2.90897 0.00000 0.00000 0.00010 0.00010 2.90907 D19 0.89851 0.00000 0.00000 0.00009 0.00009 0.89859 D20 -0.57783 0.00000 0.00000 0.00000 0.00000 -0.57783 D21 3.01640 -0.00001 0.00000 -0.00014 -0.00014 3.01625 D22 1.01089 -0.00001 0.00000 -0.00012 -0.00012 1.01078 D23 2.80340 0.00000 0.00000 0.00005 0.00005 2.80344 D24 0.11443 0.00000 0.00000 -0.00009 -0.00009 0.11434 D25 -1.89107 0.00000 0.00000 -0.00007 -0.00007 -1.89114 D26 -2.99726 0.00000 0.00000 0.00007 0.00007 -2.99719 D27 1.27546 0.00000 0.00000 0.00005 0.00005 1.27552 D28 -0.86372 0.00000 0.00000 0.00011 0.00011 -0.86361 D29 -0.89862 0.00000 0.00000 0.00002 0.00002 -0.89859 D30 -2.90907 0.00000 0.00000 0.00000 0.00000 -2.90907 D31 1.23493 0.00000 0.00000 0.00006 0.00006 1.23498 D32 1.09019 0.00000 0.00000 0.00000 0.00000 1.09019 D33 -0.92026 0.00000 0.00000 -0.00002 -0.00002 -0.92029 D34 -3.05945 0.00000 0.00000 0.00003 0.00003 -3.05942 D35 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D36 1.80188 0.00000 0.00000 -0.00013 -0.00013 1.80174 D37 -1.78913 0.00000 0.00000 0.00002 0.00002 -1.78911 D38 1.78922 0.00000 0.00000 -0.00011 -0.00011 1.78911 D39 -2.69215 0.00000 0.00000 -0.00019 -0.00019 -2.69233 D40 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 -1.80180 0.00000 0.00000 0.00006 0.00006 -1.80174 D42 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D43 2.69220 0.00000 0.00000 0.00014 0.00014 2.69233 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.107935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.084 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2721 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2721 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6646 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9161 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.0321 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0325 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6527 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.2455 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.4951 -DE/DX = 0.0 ! ! A8 A(4,3,14) 104.4861 -DE/DX = 0.0 ! ! A9 A(5,3,14) 84.6595 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9162 -DE/DX = 0.0 ! ! A11 A(1,6,8) 122.0316 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6649 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.652 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0329 -DE/DX = 0.0 ! ! A15 A(6,8,11) 102.2453 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.495 -DE/DX = 0.0 ! ! A17 A(9,8,11) 84.6601 -DE/DX = 0.0 ! ! A18 A(10,8,11) 104.4864 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.7856 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.3327 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.1178 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1607 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9701 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0551 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.1177 -DE/DX = 0.0 ! ! A26 A(3,14,15) 91.3309 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.7867 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0556 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9699 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1608 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -6.5552 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -160.6224 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 108.3511 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -172.8254 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 33.1073 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -57.9191 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3677 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3689 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0007 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 49.4818 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -73.0842 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 171.725 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 175.2872 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 52.7212 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -62.4696 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -70.7625 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 166.6715 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 51.4807 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -33.107 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 172.8267 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 57.9199 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.6228 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 6.5566 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -108.3503 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -171.7306 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 73.0787 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -49.4877 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -51.4869 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -166.6776 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 70.7561 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 62.4635 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -52.7272 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -175.2936 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0031 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 103.2399 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.5096 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) 102.5147 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2486 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0019 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -103.2357 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.001 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 9 minutes 30.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Oct 21 20:18:32 2015.