Entering Link 1 = C:\G09W\l1.exe PID= 2260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part B.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,7=6,13=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09054 2.4908 -0.41148 H 0.07824 2.96654 -1.37611 C -1.1297 2.20476 0.18624 H -2.05752 2.44775 -0.29311 H -1.1788 1.73057 1.14861 C 1.32559 2.20307 0.15416 H 1.39916 1.72879 1.11493 H 2.24091 2.44478 -0.34926 C -0.00627 -0.1882 0.45745 H -0.02026 -0.53366 1.476 C -1.22393 0.08391 -0.15193 H -2.15144 -0.04418 0.37056 H -1.27127 0.43146 -1.16701 C 1.22823 -0.04368 -0.16157 H 1.3034 0.2975 -1.17715 H 2.14152 -0.26754 0.35365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.5819 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.6207 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.6574 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1497 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.477 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.2352 calculate D2E/DX2 analytically ! ! R12 R(4,11) 2.5105 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.3525 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.0988 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.2709 calculate D2E/DX2 analytically ! ! R18 R(6,15) 2.3247 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.6095 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.4662 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.191 calculate D2E/DX2 analytically ! ! R22 R(8,14) 2.6932 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R25 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.458 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.458 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090537 2.490796 -0.411476 2 1 0 0.078240 2.966543 -1.376107 3 6 0 -1.129699 2.204762 0.186244 4 1 0 -2.057524 2.447747 -0.293108 5 1 0 -1.178799 1.730568 1.148614 6 6 0 1.325591 2.203074 0.154159 7 1 0 1.399156 1.728792 1.114934 8 1 0 2.240913 2.444781 -0.349258 9 6 0 -0.006275 -0.188196 0.457446 10 1 0 -0.020260 -0.533656 1.476004 11 6 0 -1.223930 0.083912 -0.151926 12 1 0 -2.151442 -0.044181 0.370562 13 1 0 -1.271270 0.431463 -1.167009 14 6 0 1.228234 -0.043676 -0.161575 15 1 0 1.303404 0.297504 -1.177149 16 1 0 2.141523 -0.267539 0.353647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735711 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.818048 3.649854 2.657420 3.423325 2.352484 10 H 3.566815 4.516152 3.223859 4.021065 2.564392 11 C 2.754683 3.391729 2.149708 2.510483 2.098789 12 H 3.473351 4.133618 2.477030 2.580501 2.168210 13 H 2.581898 2.879501 2.235156 2.333945 2.656752 14 C 2.789328 3.443689 3.276629 4.125615 3.264712 15 H 2.620654 2.943531 3.378825 4.086674 3.691094 16 H 3.521416 4.208143 4.103801 5.042129 3.955875 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.753911 2.466246 3.554321 0.000000 10 H 3.323896 2.695141 4.161198 1.075639 0.000000 11 C 3.329353 3.345317 4.197354 1.388546 2.116688 12 H 4.145690 4.037855 5.099594 2.151751 2.450209 13 H 3.409953 3.744529 4.130084 2.150126 3.079285 14 C 2.270914 2.190966 2.693169 1.388555 2.116715 15 H 2.324665 2.703959 2.484980 2.150131 3.079307 16 H 2.609496 2.261858 2.803682 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735722 0.000000 15 H 2.735711 3.801068 2.578176 1.073985 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834408 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 1.384278 -0.256217 0.258959 2 1 0 1.955913 -0.385122 1.160966 3 6 0 0.776337 -1.377681 -0.289481 4 1 0 0.869927 -2.343547 0.166615 5 1 0 0.193360 -1.309121 -1.188850 6 6 0 1.302818 1.020697 -0.280430 7 1 0 0.746139 1.209080 -1.179354 8 1 0 1.791617 1.855258 0.182440 9 6 0 -1.336393 0.234227 -0.287676 10 1 0 -1.793584 0.310551 -1.258321 11 6 0 -1.261245 -1.023063 0.296818 12 1 0 -1.644684 -1.893445 -0.198248 13 1 0 -0.815530 -1.159684 1.264340 14 6 0 -0.860167 1.399459 0.298437 15 1 0 -0.394410 1.383866 1.266048 16 1 0 -0.942511 2.347624 -0.195392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4949889 3.8475451 2.3625793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3693680627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.570922919 A.U. after 13 cycles Convg = 0.9234D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.74D-02 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.89D-03 2.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.14D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.89D-07 1.09D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.86D-09 8.39D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.05D-11 5.45D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17503 -11.17041 -11.16976 -11.16856 -11.16038 Alpha occ. eigenvalues -- -11.15854 -1.09694 -1.03272 -0.95459 -0.87359 Alpha occ. eigenvalues -- -0.76968 -0.74818 -0.65934 -0.64217 -0.61457 Alpha occ. eigenvalues -- -0.58446 -0.54156 -0.52245 -0.51244 -0.50122 Alpha occ. eigenvalues -- -0.46050 -0.31203 -0.27128 Alpha virt. eigenvalues -- 0.12971 0.17629 0.27143 0.28348 0.29357 Alpha virt. eigenvalues -- 0.29755 0.32412 0.35884 0.36982 0.37273 Alpha virt. eigenvalues -- 0.38607 0.39464 0.41466 0.53095 0.55276 Alpha virt. eigenvalues -- 0.58357 0.59170 0.86709 0.90625 0.92153 Alpha virt. eigenvalues -- 0.93097 0.98908 1.01306 1.02178 1.06089 Alpha virt. eigenvalues -- 1.06290 1.07423 1.12067 1.17145 1.19372 Alpha virt. eigenvalues -- 1.21899 1.28532 1.30732 1.32249 1.34133 Alpha virt. eigenvalues -- 1.36742 1.37397 1.40819 1.42196 1.43034 Alpha virt. eigenvalues -- 1.48582 1.55335 1.64232 1.64685 1.72354 Alpha virt. eigenvalues -- 1.73877 1.83690 2.03062 2.20535 2.25293 Alpha virt. eigenvalues -- 2.59359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287354 0.404803 0.420760 -0.046125 -0.049343 0.460096 2 H 0.404803 0.452590 -0.039504 -0.001256 0.001803 -0.037597 3 C 0.420760 -0.039504 5.395235 0.392285 0.406258 -0.091107 4 H -0.046125 -0.001256 0.392285 0.456423 -0.020241 0.002290 5 H -0.049343 0.001803 0.406258 -0.020241 0.455693 0.001848 6 C 0.460096 -0.037597 -0.091107 0.002290 0.001848 5.334804 7 H -0.050364 0.001784 0.001690 0.000002 0.001298 0.404854 8 H -0.046674 -0.001345 0.002307 -0.000043 0.000004 0.391637 9 C -0.041761 0.000053 -0.053941 0.001361 -0.014556 -0.037980 10 H 0.000252 0.000002 0.000184 -0.000011 0.000732 0.000256 11 C -0.039495 0.000147 0.057573 -0.005979 -0.030282 -0.011877 12 H 0.001196 -0.000010 -0.009063 -0.000262 -0.001732 0.000072 13 H -0.006198 0.000418 -0.018915 -0.001194 0.001802 0.000486 14 C -0.031905 0.000221 -0.014103 0.000093 0.000552 0.028600 15 H -0.005161 0.000244 0.000371 0.000000 0.000043 -0.011250 16 H 0.000750 -0.000006 0.000084 0.000000 -0.000004 -0.004195 7 8 9 10 11 12 1 C -0.050364 -0.046674 -0.041761 0.000252 -0.039495 0.001196 2 H 0.001784 -0.001345 0.000053 0.000002 0.000147 -0.000010 3 C 0.001690 0.002307 -0.053941 0.000184 0.057573 -0.009063 4 H 0.000002 -0.000043 0.001361 -0.000011 -0.005979 -0.000262 5 H 0.001298 0.000004 -0.014556 0.000732 -0.030282 -0.001732 6 C 0.404854 0.391637 -0.037980 0.000256 -0.011877 0.000072 7 H 0.451820 -0.021042 -0.010072 0.000442 0.000281 -0.000003 8 H -0.021042 0.459404 0.000819 -0.000005 0.000044 0.000000 9 C -0.010072 0.000819 5.324422 0.403917 0.420896 -0.047158 10 H 0.000442 -0.000005 0.403917 0.452536 -0.040273 -0.001149 11 C 0.000281 0.000044 0.420896 -0.040273 5.397442 0.392499 12 H -0.000003 0.000000 -0.047158 -0.001149 0.392499 0.456500 13 H 0.000035 0.000002 -0.048291 0.001792 0.398971 -0.019348 14 C -0.018436 -0.001327 0.464124 -0.037602 -0.092446 0.002308 15 H 0.000894 -0.000534 -0.049797 0.001791 0.001460 0.000001 16 H -0.001112 -0.000077 -0.047644 -0.001269 0.002335 -0.000045 13 14 15 16 1 C -0.006198 -0.031905 -0.005161 0.000750 2 H 0.000418 0.000221 0.000244 -0.000006 3 C -0.018915 -0.014103 0.000371 0.000084 4 H -0.001194 0.000093 0.000000 0.000000 5 H 0.001802 0.000552 0.000043 -0.000004 6 C 0.000486 0.028600 -0.011250 -0.004195 7 H 0.000035 -0.018436 0.000894 -0.001112 8 H 0.000002 -0.001327 -0.000534 -0.000077 9 C -0.048291 0.464124 -0.049797 -0.047644 10 H 0.001792 -0.037602 0.001791 -0.001269 11 C 0.398971 -0.092446 0.001460 0.002335 12 H -0.019348 0.002308 0.000001 -0.000045 13 H 0.440801 0.001627 0.001311 0.000001 14 C 0.001627 5.340223 0.399992 0.392489 15 H 0.001311 0.399992 0.443667 -0.020343 16 H 0.000001 0.392489 -0.020343 0.459515 Mulliken atomic charges: 1 1 C -0.258186 2 H 0.217655 3 C -0.450111 4 H 0.222658 5 H 0.246125 6 C -0.430937 7 H 0.237931 8 H 0.216831 9 C -0.264393 10 H 0.218406 11 C -0.451295 12 H 0.226195 13 H 0.246699 14 C -0.434410 15 H 0.237310 16 H 0.219521 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040531 3 C 0.018672 6 C 0.023825 9 C -0.045986 11 C 0.021599 14 C 0.022421 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.542307 2 H 0.509851 3 C -0.815720 4 H 0.529815 5 H 0.295783 6 C -0.838698 7 H 0.304831 8 H 0.548749 9 C -0.513158 10 H 0.487306 11 C -0.824104 12 H 0.520157 13 H 0.325365 14 C -0.846155 15 H 0.330446 16 H 0.527839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032456 2 H 0.000000 3 C 0.009878 4 H 0.000000 5 H 0.000000 6 C 0.014882 7 H 0.000000 8 H 0.000000 9 C -0.025852 10 H 0.000000 11 C 0.021419 12 H 0.000000 13 H 0.000000 14 C 0.012130 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 584.7698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0782 Y= -0.0668 Z= 0.0787 Tot= 0.1295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7029 YY= -35.4307 ZZ= -38.1312 XY= 1.9155 XZ= 4.4311 YZ= -0.9003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2813 YY= 3.9909 ZZ= 1.2905 XY= 1.9155 XZ= 4.4311 YZ= -0.9003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0705 YYY= 0.0576 ZZZ= 0.6017 XYY= -0.1842 XXY= -0.0362 XXZ= 0.6926 XZZ= -0.8960 YZZ= 0.2412 YYZ= 0.2189 XYZ= -0.3761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.0969 YYYY= -312.5000 ZZZZ= -88.3196 XXXY= 9.7157 XXXZ= 21.8995 YYYX= 6.4425 YYYZ= -5.0042 ZZZX= 8.9030 ZZZY= -1.8652 XXYY= -118.7876 XXZZ= -79.6707 YYZZ= -71.3377 XXYZ= -0.7753 YYXZ= 8.4806 ZZXY= 0.8552 N-N= 2.293693680627D+02 E-N=-9.968349550490D+02 KE= 2.311551572313D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.822 1.949 78.185 2.589 -0.615 43.374 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 0.015874547 0.031585951 0.020388386 2 1 0.000046114 -0.001455029 -0.001141574 3 6 0.005869597 -0.035801983 -0.000864070 4 1 0.000157365 0.006843159 0.003487704 5 1 -0.001820762 0.035692017 0.009203018 6 6 -0.024161080 -0.020543494 -0.006520954 7 1 0.002262485 0.027187452 0.005292612 8 1 -0.000062450 0.002011970 0.000862338 9 6 0.015545244 -0.047261839 -0.023839634 10 1 0.000071754 0.001255709 0.001222410 11 6 0.013307634 0.037290353 -0.002577622 12 1 -0.000170410 -0.008209519 -0.003237975 13 1 -0.002206326 -0.025979878 -0.004598622 14 6 -0.024086105 0.022107994 0.006181687 15 1 -0.000044458 -0.020167507 -0.002147331 16 1 -0.000583150 -0.004555356 -0.001710372 ------------------------------------------------------------------- Cartesian Forces: Max 0.047261839 RMS 0.016567107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026081880 RMS 0.008193319 Search for a saddle point. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04632 0.00753 0.01227 0.01385 0.01570 Eigenvalues --- 0.01789 0.02136 0.02242 0.02337 0.02368 Eigenvalues --- 0.02554 0.03165 0.03303 0.03625 0.04341 Eigenvalues --- 0.05188 0.09042 0.09930 0.11101 0.11685 Eigenvalues --- 0.12291 0.12498 0.12784 0.13699 0.15789 Eigenvalues --- 0.16307 0.19081 0.21404 0.30378 0.36508 Eigenvalues --- 0.36852 0.38054 0.38378 0.39056 0.39136 Eigenvalues --- 0.39211 0.39714 0.40332 0.40447 0.46874 Eigenvalues --- 0.49055 0.495511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38886 -0.35525 -0.25974 -0.24172 0.23099 R12 D9 D11 D3 D16 1 0.22110 0.20915 0.19731 0.19432 0.19299 RFO step: Lambda0=3.106023224D-03 Lambda=-3.91096843D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.03112605 RMS(Int)= 0.00113499 Iteration 2 RMS(Cart)= 0.00096628 RMS(Int)= 0.00064021 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00064021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00038 0.00000 -0.00040 -0.00040 2.03227 R2 2.62397 -0.00623 0.00000 -0.01255 -0.01280 2.61117 R3 2.62399 -0.02287 0.00000 -0.00462 -0.00503 2.61896 R4 4.87908 0.00035 0.00000 0.03482 0.03512 4.91420 R5 4.95232 0.00001 0.00000 0.02636 0.02689 4.97921 R6 2.02622 0.00007 0.00000 0.00020 0.00021 2.02643 R7 2.02952 -0.01032 0.00000 -0.00706 -0.00694 2.02258 R8 5.02180 -0.00002 0.00000 0.01433 0.01435 5.03614 R9 4.06236 -0.00481 0.00000 -0.00190 -0.00195 4.06041 R10 4.68091 0.00005 0.00000 0.02011 0.01990 4.70080 R11 4.22383 0.01205 0.00000 0.05973 0.05954 4.28338 R12 4.74413 -0.00042 0.00000 0.01560 0.01559 4.75971 R13 4.44555 0.00881 0.00000 0.07856 0.07898 4.52454 R14 3.96614 0.01704 0.00000 0.08445 0.08404 4.05018 R15 2.02954 -0.00897 0.00000 -0.00624 -0.00616 2.02338 R16 2.02621 0.00000 0.00000 0.00186 0.00200 2.02821 R17 4.29141 0.00008 0.00000 -0.08364 -0.08377 4.20764 R18 4.39298 0.00619 0.00000 0.03948 0.03936 4.43234 R19 4.93123 0.00366 0.00000 -0.04168 -0.04195 4.88928 R20 4.66053 0.00255 0.00000 0.04754 0.04832 4.70885 R21 4.14032 0.01191 0.00000 0.07383 0.07353 4.21386 R22 5.08935 -0.00001 0.00000 -0.06740 -0.06765 5.02170 R23 2.03266 0.00075 0.00000 -0.00011 -0.00011 2.03255 R24 2.62397 -0.00952 0.00000 -0.01381 -0.01383 2.61014 R25 2.62399 -0.02608 0.00000 -0.00595 -0.00622 2.61777 R26 2.02622 -0.00048 0.00000 0.00007 0.00018 2.02641 R27 2.02952 -0.00781 0.00000 -0.00534 -0.00530 2.02422 R28 2.02954 -0.00611 0.00000 -0.00445 -0.00445 2.02509 R29 2.02621 -0.00220 0.00000 0.00042 0.00056 2.02677 A1 2.05681 0.00509 0.00000 0.01120 0.01126 2.06807 A2 2.05684 0.00496 0.00000 0.00941 0.00946 2.06630 A3 2.16954 -0.01005 0.00000 -0.02061 -0.02147 2.14807 A4 2.11918 0.00104 0.00000 0.00537 0.00497 2.12414 A5 2.11398 -0.00220 0.00000 -0.00768 -0.00852 2.10546 A6 2.05003 0.00117 0.00000 0.00230 0.00190 2.05193 A7 2.11396 0.00066 0.00000 -0.00773 -0.00999 2.10396 A8 2.11920 -0.00047 0.00000 0.00302 0.00144 2.12065 A9 2.05002 -0.00018 0.00000 0.00471 0.00324 2.05326 A10 2.05681 0.00449 0.00000 0.01019 0.01008 2.06689 A11 2.05684 0.00449 0.00000 0.00887 0.00876 2.06560 A12 2.16954 -0.00898 0.00000 -0.01907 -0.01967 2.14986 A13 2.11918 -0.00027 0.00000 0.00346 0.00288 2.12206 A14 2.11398 0.00103 0.00000 -0.00397 -0.00477 2.10921 A15 2.05003 -0.00075 0.00000 0.00051 0.00000 2.05003 A16 2.11396 0.00123 0.00000 -0.00755 -0.00960 2.10436 A17 2.11920 -0.00016 0.00000 0.00392 0.00227 2.12147 A18 2.05002 -0.00107 0.00000 0.00363 0.00205 2.05207 D1 0.00000 -0.01092 0.00000 -0.03916 -0.03904 -0.03904 D2 3.14159 0.00630 0.00000 0.02401 0.02414 -3.11745 D3 3.14159 -0.00295 0.00000 0.00331 0.00320 -3.13839 D4 0.00000 0.01428 0.00000 0.06648 0.06638 0.06638 D5 3.14159 -0.00725 0.00000 -0.05091 -0.05063 3.09097 D6 0.00000 0.00588 0.00000 0.06261 0.06258 0.06258 D7 0.00000 -0.01522 0.00000 -0.09338 -0.09283 -0.09283 D8 3.14159 -0.00209 0.00000 0.02014 0.02038 -3.12121 D9 0.00000 -0.01215 0.00000 -0.03833 -0.03830 -0.03830 D10 3.14159 0.00797 0.00000 0.02933 0.02941 -3.11219 D11 3.14159 -0.00301 0.00000 0.00655 0.00623 -3.13537 D12 0.00000 0.01711 0.00000 0.07422 0.07393 0.07393 D13 -3.14159 -0.00743 0.00000 -0.04917 -0.04898 3.09261 D14 0.00000 0.00609 0.00000 0.06404 0.06397 0.06397 D15 0.00000 -0.01657 0.00000 -0.09405 -0.09347 -0.09347 D16 -3.14159 -0.00305 0.00000 0.01916 0.01948 -3.12212 Item Value Threshold Converged? Maximum Force 0.026082 0.000450 NO RMS Force 0.008193 0.000300 NO Maximum Displacement 0.087340 0.001800 NO RMS Displacement 0.031239 0.001200 NO Predicted change in Energy=-1.224883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090572 2.493490 -0.412966 2 1 0 0.086175 2.946477 -1.388328 3 6 0 -1.121120 2.207321 0.186368 4 1 0 -2.053656 2.457328 -0.280311 5 1 0 -1.157013 1.776786 1.165604 6 6 0 1.311747 2.180003 0.162494 7 1 0 1.358581 1.770849 1.150854 8 1 0 2.238610 2.430646 -0.317132 9 6 0 -0.002716 -0.196730 0.454681 10 1 0 -0.009734 -0.534146 1.475940 11 6 0 -1.210521 0.087366 -0.152184 12 1 0 -2.142730 -0.054232 0.358526 13 1 0 -1.250711 0.400289 -1.175842 14 6 0 1.220342 -0.019544 -0.171167 15 1 0 1.268324 0.272187 -1.201208 16 1 0 2.142249 -0.265397 0.318671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075430 0.000000 3 C 1.381771 2.117447 0.000000 4 H 2.148632 2.458830 1.072341 0.000000 5 H 2.135887 3.071850 1.070305 1.832423 0.000000 6 C 1.385891 2.120037 2.433137 3.405719 2.695104 7 H 2.139062 3.073852 2.696231 3.763356 2.515645 8 H 2.151093 2.458968 3.404582 4.292507 3.762485 9 C 2.828214 3.644768 2.665011 3.433743 2.394281 10 H 3.569958 4.508655 3.227045 4.026282 2.598647 11 C 2.747777 3.374016 2.148678 2.518732 2.143261 12 H 3.474726 4.125987 2.487558 2.593064 2.230614 13 H 2.600483 2.883659 2.266666 2.382878 2.717701 14 C 2.765897 3.400750 3.251032 4.106808 3.265820 15 H 2.634884 2.929901 3.373359 4.081476 3.707813 16 H 3.515128 4.178208 4.096513 5.037622 3.971516 6 7 8 9 10 6 C 0.000000 7 H 1.070727 0.000000 8 H 1.073284 1.834329 0.000000 9 C 2.731675 2.491818 3.538693 0.000000 10 H 3.292120 2.700180 4.130394 1.075578 0.000000 11 C 3.292413 3.336512 4.173090 1.381227 2.116354 12 H 4.118694 4.027144 5.082055 2.146907 2.455321 13 H 3.394807 3.755044 4.127360 2.138347 3.073295 14 C 2.226587 2.229878 2.657369 1.385263 2.119166 15 H 2.345491 2.790399 2.526261 2.139484 3.074203 16 H 2.587297 2.335158 2.771674 2.150370 2.458156 11 12 13 14 15 11 C 0.000000 12 H 1.072329 0.000000 13 H 1.071173 1.832096 0.000000 14 C 2.433288 3.404708 2.700321 0.000000 15 H 2.698015 3.764918 2.522417 1.071631 0.000000 16 H 3.404000 4.290365 3.766814 1.072519 1.833787 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 1.396529 -0.185262 0.268382 2 1 0 1.948667 -0.271811 1.187186 3 6 0 0.851352 -1.328847 -0.283240 4 1 0 0.996259 -2.293595 0.161931 5 1 0 0.314214 -1.285680 -1.207995 6 6 0 1.224377 1.075525 -0.280686 7 1 0 0.720685 1.196890 -1.217714 8 1 0 1.674880 1.944928 0.158773 9 6 0 -1.352605 0.169405 -0.293106 10 1 0 -1.798437 0.226203 -1.270285 11 6 0 -1.203577 -1.073657 0.290312 12 1 0 -1.551528 -1.965881 -0.192135 13 1 0 -0.789194 -1.173047 1.273073 14 6 0 -0.909446 1.341779 0.296894 15 1 0 -0.500730 1.332780 1.287482 16 1 0 -1.054599 2.295559 -0.171648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472289 3.8660884 2.3908274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1360066663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.583137148 A.U. after 12 cycles Convg = 0.9345D-08 -V/T = 2.0016 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 0.010728744 0.028618093 0.016343328 2 1 0.000008691 -0.001421364 -0.000915156 3 6 0.003593313 -0.029415681 -0.001867731 4 1 0.000175958 0.005584962 0.002984295 5 1 -0.002562569 0.030296134 0.009202576 6 6 -0.016206061 -0.020779124 -0.005672510 7 1 0.003249758 0.023277422 0.005800945 8 1 -0.000555187 0.000878985 0.001294007 9 6 0.010210772 -0.041375899 -0.019204407 10 1 0.000049479 0.001248100 0.000919004 11 6 0.009035086 0.030493128 -0.001136813 12 1 -0.000163259 -0.006666686 -0.002791890 13 1 -0.002588422 -0.022076461 -0.004978971 14 6 -0.015440707 0.022035271 0.004468699 15 1 0.001024690 -0.017420083 -0.002766242 16 1 -0.000560287 -0.003276796 -0.001679134 ------------------------------------------------------------------- Cartesian Forces: Max 0.041375899 RMS 0.013913174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016768397 RMS 0.006241061 Search for a saddle point. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04698 0.00796 0.01229 0.01393 0.01579 Eigenvalues --- 0.01778 0.02136 0.02241 0.02335 0.02367 Eigenvalues --- 0.02554 0.03164 0.03276 0.03630 0.04339 Eigenvalues --- 0.05219 0.09038 0.09956 0.11078 0.11681 Eigenvalues --- 0.12284 0.12486 0.12779 0.13681 0.15778 Eigenvalues --- 0.16298 0.19077 0.21412 0.30382 0.36503 Eigenvalues --- 0.36849 0.38051 0.38377 0.39045 0.39122 Eigenvalues --- 0.39200 0.39702 0.40308 0.40450 0.46875 Eigenvalues --- 0.49067 0.496271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38553 -0.36098 -0.26138 -0.24247 0.23153 R12 D9 D11 D3 D16 1 0.22065 0.20592 0.19705 0.19393 0.19344 RFO step: Lambda0=1.123027373D-03 Lambda=-3.21204953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.02753754 RMS(Int)= 0.00101072 Iteration 2 RMS(Cart)= 0.00081491 RMS(Int)= 0.00059375 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00059375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00023 0.00000 -0.00040 -0.00040 2.03187 R2 2.61117 -0.00375 0.00000 -0.00635 -0.00658 2.60459 R3 2.61896 -0.01466 0.00000 -0.00291 -0.00322 2.61574 R4 4.91420 0.00167 0.00000 0.03983 0.04014 4.95434 R5 4.97921 0.00154 0.00000 0.03354 0.03396 5.01316 R6 2.02643 0.00010 0.00000 0.00039 0.00040 2.02683 R7 2.02258 -0.00670 0.00000 -0.00434 -0.00423 2.01835 R8 5.03614 -0.00012 0.00000 0.00300 0.00290 5.03904 R9 4.06041 -0.00457 0.00000 -0.02339 -0.02340 4.03701 R10 4.70080 -0.00009 0.00000 0.00631 0.00611 4.70691 R11 4.28338 0.00984 0.00000 0.05773 0.05758 4.34095 R12 4.75971 -0.00047 0.00000 0.00236 0.00236 4.76207 R13 4.52454 0.00907 0.00000 0.08712 0.08757 4.61211 R14 4.05018 0.01396 0.00000 0.08394 0.08356 4.13373 R15 2.02338 -0.00572 0.00000 -0.00353 -0.00346 2.01992 R16 2.02821 0.00016 0.00000 0.00144 0.00157 2.02978 R17 4.20764 -0.00197 0.00000 -0.07741 -0.07750 4.13014 R18 4.43234 0.00512 0.00000 0.03530 0.03521 4.46754 R19 4.88928 0.00148 0.00000 -0.03898 -0.03916 4.85012 R20 4.70885 0.00415 0.00000 0.05810 0.05876 4.76761 R21 4.21386 0.00989 0.00000 0.06891 0.06860 4.28246 R22 5.02170 -0.00177 0.00000 -0.06315 -0.06337 4.95833 R23 2.03255 0.00048 0.00000 -0.00026 -0.00026 2.03229 R24 2.61014 -0.00587 0.00000 -0.00671 -0.00674 2.60340 R25 2.61777 -0.01677 0.00000 -0.00348 -0.00370 2.61407 R26 2.02641 -0.00026 0.00000 0.00044 0.00055 2.02695 R27 2.02422 -0.00508 0.00000 -0.00322 -0.00319 2.02104 R28 2.02509 -0.00388 0.00000 -0.00245 -0.00246 2.02263 R29 2.02677 -0.00127 0.00000 0.00077 0.00087 2.02764 A1 2.06807 0.00353 0.00000 0.00750 0.00748 2.07556 A2 2.06630 0.00356 0.00000 0.00717 0.00714 2.07344 A3 2.14807 -0.00732 0.00000 -0.01623 -0.01702 2.13105 A4 2.12414 0.00065 0.00000 0.00178 0.00107 2.12521 A5 2.10546 -0.00213 0.00000 -0.00727 -0.00843 2.09703 A6 2.05193 0.00073 0.00000 0.00134 0.00062 2.05255 A7 2.10396 -0.00033 0.00000 -0.00862 -0.01048 2.09349 A8 2.12065 -0.00043 0.00000 -0.00063 -0.00198 2.11867 A9 2.05326 -0.00033 0.00000 -0.00049 -0.00176 2.05150 A10 2.06689 0.00308 0.00000 0.00682 0.00668 2.07357 A11 2.06560 0.00319 0.00000 0.00667 0.00651 2.07211 A12 2.14986 -0.00654 0.00000 -0.01522 -0.01582 2.13404 A13 2.12206 -0.00035 0.00000 0.00042 -0.00049 2.12157 A14 2.10921 0.00012 0.00000 -0.00533 -0.00644 2.10277 A15 2.05003 -0.00070 0.00000 0.00026 -0.00059 2.04944 A16 2.10436 0.00021 0.00000 -0.00824 -0.00991 2.09446 A17 2.12147 -0.00029 0.00000 -0.00043 -0.00182 2.11965 A18 2.05207 -0.00103 0.00000 -0.00098 -0.00233 2.04974 D1 -0.03904 -0.00903 0.00000 -0.04732 -0.04717 -0.08621 D2 -3.11745 0.00545 0.00000 0.03185 0.03188 -3.08557 D3 -3.13839 -0.00257 0.00000 -0.00324 -0.00331 3.14149 D4 0.06638 0.01192 0.00000 0.07593 0.07574 0.14212 D5 3.09097 -0.00608 0.00000 -0.04591 -0.04565 3.04532 D6 0.06258 0.00561 0.00000 0.05748 0.05740 0.11998 D7 -0.09283 -0.01253 0.00000 -0.08994 -0.08945 -0.18227 D8 -3.12121 -0.00084 0.00000 0.01345 0.01360 -3.10761 D9 -0.03830 -0.00993 0.00000 -0.04719 -0.04712 -0.08542 D10 -3.11219 0.00673 0.00000 0.03593 0.03592 -3.07626 D11 -3.13537 -0.00262 0.00000 -0.00085 -0.00111 -3.13648 D12 0.07393 0.01404 0.00000 0.08227 0.08193 0.15587 D13 3.09261 -0.00617 0.00000 -0.04444 -0.04423 3.04838 D14 0.06397 0.00572 0.00000 0.05842 0.05826 0.12223 D15 -0.09347 -0.01348 0.00000 -0.09074 -0.09020 -0.18368 D16 -3.12212 -0.00159 0.00000 0.01212 0.01229 -3.10983 Item Value Threshold Converged? Maximum Force 0.016768 0.000450 NO RMS Force 0.006241 0.000300 NO Maximum Displacement 0.088181 0.001800 NO RMS Displacement 0.027618 0.001200 NO Predicted change in Energy=-1.078889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090302 2.494208 -0.411289 2 1 0 0.090312 2.924880 -1.396490 3 6 0 -1.115835 2.203740 0.189161 4 1 0 -2.050862 2.466629 -0.265787 5 1 0 -1.140570 1.823450 1.186926 6 6 0 1.300950 2.158284 0.169628 7 1 0 1.329903 1.811821 1.180403 8 1 0 2.234778 2.417505 -0.293500 9 6 0 0.000548 -0.203875 0.449060 10 1 0 -0.002574 -0.533352 1.472783 11 6 0 -1.200432 0.097069 -0.155118 12 1 0 -2.135917 -0.063269 0.344552 13 1 0 -1.234447 0.369582 -1.188743 14 6 0 1.215557 0.002419 -0.179217 15 1 0 1.244775 0.247095 -1.220793 16 1 0 2.141909 -0.263493 0.292425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075220 0.000000 3 C 1.378288 2.118755 0.000000 4 H 2.146279 2.464367 1.072551 0.000000 5 H 2.125854 3.066310 1.068067 1.831035 0.000000 6 C 1.384188 2.122743 2.417291 3.394010 2.666089 7 H 2.129729 3.068527 2.667919 3.734945 2.470510 8 H 2.149078 2.464295 3.391941 4.286011 3.733302 9 C 2.833356 3.633623 2.666546 3.442511 2.440623 10 H 3.567138 4.494521 3.221600 4.027158 2.632730 11 C 2.734574 3.347169 2.136293 2.519979 2.187478 12 H 3.473908 4.112950 2.490792 2.603869 2.293473 13 H 2.621723 2.885774 2.297134 2.432280 2.786817 14 C 2.743915 3.359867 3.227523 4.092593 3.276254 15 H 2.652852 2.921333 3.374746 4.086513 3.737898 16 H 3.508450 4.150567 4.087884 5.034332 3.991257 6 7 8 9 10 6 C 0.000000 7 H 1.068897 0.000000 8 H 1.074113 1.832496 0.000000 9 C 2.710889 2.522911 3.523466 0.000000 10 H 3.262253 2.713083 4.102811 1.075441 0.000000 11 C 3.257450 3.335654 4.147800 1.377661 2.117157 12 H 4.096090 4.028216 5.065997 2.143636 2.458665 13 H 3.387161 3.777406 4.126859 2.129897 3.068635 14 C 2.185576 2.266182 2.623836 1.383306 2.121319 15 H 2.364122 2.867291 2.559425 2.130700 3.069255 16 H 2.566573 2.398914 2.745849 2.147910 2.462697 11 12 13 14 15 11 C 0.000000 12 H 1.072618 0.000000 13 H 1.069486 1.830574 0.000000 14 C 2.417962 3.392790 2.675158 0.000000 15 H 2.671556 3.738410 2.482453 1.070327 0.000000 16 H 3.391393 4.282826 3.740912 1.072979 1.831769 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 1.400833 -0.134014 0.276429 2 1 0 1.928706 -0.191618 1.211378 3 6 0 0.898423 -1.291651 -0.277772 4 1 0 1.086653 -2.253820 0.157158 5 1 0 0.415792 -1.264950 -1.230202 6 6 0 1.162366 1.111186 -0.279079 7 1 0 0.718556 1.186869 -1.248534 8 1 0 1.585027 2.003099 0.144677 9 6 0 -1.361901 0.122923 -0.297326 10 1 0 -1.794383 0.164666 -1.281089 11 6 0 -1.154278 -1.108300 0.284855 12 1 0 -1.483436 -2.014342 -0.185520 13 1 0 -0.781662 -1.179651 1.284788 14 6 0 -0.938483 1.299999 0.293220 15 1 0 -0.584467 1.294887 1.303293 16 1 0 -1.132541 2.253996 -0.157906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5832536 3.8951267 2.4179355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8017657429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.593811965 A.U. after 12 cycles Convg = 0.3304D-08 -V/T = 2.0014 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 0.006956621 0.025492612 0.012742380 2 1 -0.000003041 -0.001304925 -0.000732607 3 6 0.002139913 -0.023992338 -0.002403224 4 1 0.000154489 0.004259391 0.002549248 5 1 -0.003138176 0.025228856 0.008632512 6 6 -0.010348948 -0.019705777 -0.005034953 7 1 0.003854790 0.019304588 0.005683834 8 1 -0.000793980 0.000052193 0.001454916 9 6 0.006160088 -0.035612731 -0.015290851 10 1 0.000048066 0.001163499 0.000704643 11 6 0.006108020 0.024418729 -0.000024359 12 1 -0.000125297 -0.005147887 -0.002477913 13 1 -0.002942702 -0.018215311 -0.004818312 14 6 -0.009401742 0.020677695 0.003527551 15 1 0.001822783 -0.014435613 -0.002939309 16 1 -0.000490882 -0.002182981 -0.001573557 ------------------------------------------------------------------- Cartesian Forces: Max 0.035612731 RMS 0.011606182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011259126 RMS 0.004739752 Search for a saddle point. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04738 0.00892 0.01231 0.01412 0.01600 Eigenvalues --- 0.01764 0.02126 0.02238 0.02330 0.02374 Eigenvalues --- 0.02548 0.03163 0.03252 0.03653 0.04336 Eigenvalues --- 0.05317 0.09032 0.09980 0.11007 0.11669 Eigenvalues --- 0.12268 0.12453 0.12762 0.13616 0.15748 Eigenvalues --- 0.16269 0.19067 0.21413 0.30376 0.36490 Eigenvalues --- 0.36835 0.38041 0.38373 0.38980 0.39091 Eigenvalues --- 0.39185 0.39672 0.40222 0.40460 0.46874 Eigenvalues --- 0.49085 0.498031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38264 -0.36603 -0.26371 -0.24360 0.23175 R12 D9 D11 D3 D16 1 0.21975 0.20210 0.19663 0.19339 0.19275 RFO step: Lambda0=3.076021457D-04 Lambda=-2.51109729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02370859 RMS(Int)= 0.00088793 Iteration 2 RMS(Cart)= 0.00066858 RMS(Int)= 0.00054781 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00054781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 0.00015 0.00000 -0.00032 -0.00032 2.03155 R2 2.60459 -0.00179 0.00000 -0.00095 -0.00114 2.60345 R3 2.61574 -0.00857 0.00000 -0.00073 -0.00091 2.61483 R4 4.95434 0.00252 0.00000 0.04562 0.04586 5.00020 R5 5.01316 0.00249 0.00000 0.04061 0.04087 5.05403 R6 2.02683 0.00013 0.00000 0.00068 0.00069 2.02752 R7 2.01835 -0.00406 0.00000 -0.00201 -0.00191 2.01644 R8 5.03904 -0.00017 0.00000 -0.00412 -0.00433 5.03471 R9 4.03701 -0.00417 0.00000 -0.03808 -0.03803 3.99898 R10 4.70691 -0.00020 0.00000 -0.00329 -0.00345 4.70346 R11 4.34095 0.00767 0.00000 0.05342 0.05333 4.39428 R12 4.76207 -0.00055 0.00000 -0.00823 -0.00824 4.75383 R13 4.61211 0.00877 0.00000 0.09664 0.09709 4.70920 R14 4.13373 0.01111 0.00000 0.08287 0.08253 4.21626 R15 2.01992 -0.00330 0.00000 -0.00111 -0.00104 2.01888 R16 2.02978 0.00019 0.00000 0.00113 0.00123 2.03100 R17 4.13014 -0.00308 0.00000 -0.07043 -0.07044 4.05970 R18 4.46754 0.00381 0.00000 0.02594 0.02589 4.49343 R19 4.85012 0.00011 0.00000 -0.03557 -0.03567 4.81446 R20 4.76761 0.00512 0.00000 0.07050 0.07096 4.83857 R21 4.28246 0.00766 0.00000 0.05855 0.05826 4.34072 R22 4.95833 -0.00259 0.00000 -0.05795 -0.05812 4.90021 R23 2.03229 0.00031 0.00000 -0.00026 -0.00026 2.03203 R24 2.60340 -0.00329 0.00000 -0.00112 -0.00114 2.60227 R25 2.61407 -0.00997 0.00000 -0.00095 -0.00109 2.61298 R26 2.02695 -0.00017 0.00000 0.00068 0.00077 2.02772 R27 2.02104 -0.00303 0.00000 -0.00128 -0.00128 2.01976 R28 2.02263 -0.00215 0.00000 -0.00055 -0.00057 2.02206 R29 2.02764 -0.00063 0.00000 0.00108 0.00113 2.02877 A1 2.07556 0.00231 0.00000 0.00365 0.00354 2.07910 A2 2.07344 0.00237 0.00000 0.00410 0.00398 2.07741 A3 2.13105 -0.00507 0.00000 -0.01113 -0.01180 2.11925 A4 2.12521 0.00026 0.00000 -0.00234 -0.00331 2.12190 A5 2.09703 -0.00181 0.00000 -0.00605 -0.00744 2.08958 A6 2.05255 0.00014 0.00000 -0.00220 -0.00319 2.04937 A7 2.09349 -0.00071 0.00000 -0.00630 -0.00771 2.08578 A8 2.11867 -0.00045 0.00000 -0.00414 -0.00521 2.11346 A9 2.05150 -0.00060 0.00000 -0.00609 -0.00713 2.04437 A10 2.07357 0.00195 0.00000 0.00328 0.00308 2.07664 A11 2.07211 0.00208 0.00000 0.00357 0.00337 2.07548 A12 2.13404 -0.00448 0.00000 -0.01052 -0.01107 2.12297 A13 2.12157 -0.00043 0.00000 -0.00306 -0.00421 2.11736 A14 2.10277 -0.00036 0.00000 -0.00557 -0.00684 2.09593 A15 2.04944 -0.00088 0.00000 -0.00290 -0.00402 2.04542 A16 2.09446 -0.00018 0.00000 -0.00582 -0.00708 2.08737 A17 2.11965 -0.00046 0.00000 -0.00447 -0.00557 2.11407 A18 2.04974 -0.00114 0.00000 -0.00615 -0.00727 2.04247 D1 -0.08621 -0.00726 0.00000 -0.05196 -0.05178 -0.13799 D2 -3.08557 0.00460 0.00000 0.03746 0.03737 -3.04821 D3 3.14149 -0.00206 0.00000 -0.00597 -0.00597 3.13551 D4 0.14212 0.00980 0.00000 0.08345 0.08317 0.22529 D5 3.04532 -0.00480 0.00000 -0.03978 -0.03960 3.00572 D6 0.11998 0.00496 0.00000 0.05129 0.05118 0.17116 D7 -0.18227 -0.01000 0.00000 -0.08574 -0.08538 -0.26765 D8 -3.10761 -0.00024 0.00000 0.00533 0.00540 -3.10221 D9 -0.08542 -0.00790 0.00000 -0.05226 -0.05214 -0.13756 D10 -3.07626 0.00548 0.00000 0.03972 0.03961 -3.03665 D11 -3.13648 -0.00212 0.00000 -0.00470 -0.00483 -3.14130 D12 0.15587 0.01126 0.00000 0.08728 0.08693 0.24279 D13 3.04838 -0.00491 0.00000 -0.03921 -0.03902 3.00935 D14 0.12223 0.00501 0.00000 0.05195 0.05175 0.17398 D15 -0.18368 -0.01069 0.00000 -0.08675 -0.08632 -0.27000 D16 -3.10983 -0.00077 0.00000 0.00441 0.00445 -3.10537 Item Value Threshold Converged? Maximum Force 0.011259 0.000450 NO RMS Force 0.004740 0.000300 NO Maximum Displacement 0.088192 0.001800 NO RMS Displacement 0.023750 0.001200 NO Predicted change in Energy=-8.934667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089337 2.494351 -0.406290 2 1 0 0.090405 2.903579 -1.400406 3 6 0 -1.113898 2.195572 0.194525 4 1 0 -2.049046 2.475038 -0.251059 5 1 0 -1.131514 1.870119 1.210585 6 6 0 1.293764 2.138687 0.174664 7 1 0 1.316969 1.849786 1.202946 8 1 0 2.229929 2.405864 -0.280664 9 6 0 0.002506 -0.210967 0.440423 10 1 0 0.000385 -0.533784 1.466125 11 6 0 -1.194097 0.110899 -0.160273 12 1 0 -2.131061 -0.072042 0.329636 13 1 0 -1.225131 0.340811 -1.203601 14 6 0 1.213665 0.022160 -0.184630 15 1 0 1.235925 0.224708 -1.235076 16 1 0 2.140261 -0.262089 0.277096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075051 0.000000 3 C 1.377687 2.120241 0.000000 4 H 2.144096 2.466150 1.072916 0.000000 5 H 2.120006 3.062417 1.067055 1.828714 0.000000 6 C 1.383709 2.124613 2.408416 3.386554 2.650893 7 H 2.124191 3.064699 2.654354 3.719560 2.448580 8 H 2.146100 2.465584 3.383963 4.279636 3.716200 9 C 2.836055 3.618947 2.664255 3.449875 2.492001 10 H 3.561383 4.476669 3.210603 4.025157 2.669315 11 C 2.718193 3.314655 2.116170 2.515618 2.231148 12 H 3.472482 4.096618 2.488966 2.613724 2.355240 13 H 2.645991 2.887412 2.325353 2.478124 2.859343 14 C 2.724881 3.323011 3.207028 4.082439 3.295671 15 H 2.674478 2.918201 3.383745 4.101622 3.780662 16 H 3.503037 4.127636 4.078782 5.032008 4.015249 6 7 8 9 10 6 C 0.000000 7 H 1.068347 0.000000 8 H 1.074762 1.828611 0.000000 9 C 2.694225 2.560461 3.511294 0.000000 10 H 3.237715 2.735702 4.082116 1.075304 0.000000 11 C 3.227005 3.344780 4.123750 1.377060 2.118389 12 H 4.079310 4.042896 5.052793 2.140954 2.459242 13 H 3.387743 3.811922 4.129612 2.124704 3.065002 14 C 2.148301 2.297011 2.593080 1.382731 2.122761 15 H 2.377821 2.931110 2.579998 2.125661 3.065674 16 H 2.547700 2.448474 2.727106 2.144595 2.463063 11 12 13 14 15 11 C 0.000000 12 H 1.073024 0.000000 13 H 1.068810 1.828107 0.000000 14 C 2.409520 3.385342 2.662248 0.000000 15 H 2.659542 3.724645 2.463994 1.070028 0.000000 16 H 3.383542 4.275871 3.725830 1.073577 1.827966 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 1.401405 -0.096179 0.282189 2 1 0 1.903019 -0.134857 1.232254 3 6 0 0.927342 -1.264159 -0.273786 4 1 0 1.153964 -2.222036 0.153136 5 1 0 0.504915 -1.250380 -1.253568 6 6 0 1.113076 1.137084 -0.275107 7 1 0 0.729734 1.187794 -1.271020 8 1 0 1.515120 2.042320 0.142052 9 6 0 -1.368290 0.087757 -0.299333 10 1 0 -1.787494 0.116675 -1.289136 11 6 0 -1.110739 -1.134304 0.280777 12 1 0 -1.432792 -2.048833 -0.178895 13 1 0 -0.785137 -1.186863 1.297427 14 6 0 -0.956104 1.270241 0.286995 15 1 0 -0.651596 1.273461 1.312774 16 1 0 -1.189879 2.220068 -0.155438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6020922 3.9295882 2.4407206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3027165487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602642610 A.U. after 12 cycles Convg = 0.4539D-08 -V/T = 2.0014 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 0.004643537 0.021902820 0.009889629 2 1 0.000012438 -0.001096104 -0.000579400 3 6 0.001463793 -0.019294396 -0.002707417 4 1 0.000100950 0.002970909 0.002100452 5 1 -0.003376290 0.020273021 0.007612722 6 6 -0.006646377 -0.017022203 -0.004462800 7 1 0.003875488 0.015442594 0.005034266 8 1 -0.000832520 -0.000581457 0.001333108 9 6 0.003686188 -0.029742786 -0.012143774 10 1 0.000059539 0.000983929 0.000546292 11 6 0.004223379 0.019118580 0.000804674 12 1 -0.000122848 -0.003707248 -0.002122799 13 1 -0.003042456 -0.014368571 -0.004292654 14 6 -0.005750939 0.017752335 0.003003631 15 1 0.002100228 -0.011440923 -0.002672392 16 1 -0.000394111 -0.001190500 -0.001343540 ------------------------------------------------------------------- Cartesian Forces: Max 0.029742786 RMS 0.009462547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008786266 RMS 0.003603338 Search for a saddle point. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04730 0.00967 0.01231 0.01429 0.01622 Eigenvalues --- 0.01767 0.02115 0.02234 0.02325 0.02391 Eigenvalues --- 0.02535 0.03159 0.03250 0.03670 0.04331 Eigenvalues --- 0.05439 0.09023 0.09924 0.10889 0.11649 Eigenvalues --- 0.12245 0.12403 0.12739 0.13511 0.15703 Eigenvalues --- 0.16219 0.19051 0.21397 0.30344 0.36469 Eigenvalues --- 0.36806 0.38023 0.38364 0.38831 0.39070 Eigenvalues --- 0.39177 0.39634 0.40069 0.40472 0.46867 Eigenvalues --- 0.49079 0.498971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38211 -0.36769 -0.26444 -0.24380 0.23190 R12 D9 D11 D3 D16 1 0.21904 0.20008 0.19607 0.19278 0.19148 RFO step: Lambda0=9.538671632D-05 Lambda=-1.85696245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.02132939 RMS(Int)= 0.00079492 Iteration 2 RMS(Cart)= 0.00058140 RMS(Int)= 0.00049936 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00049936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 0.00012 0.00000 -0.00018 -0.00018 2.03137 R2 2.60345 -0.00055 0.00000 0.00217 0.00204 2.60549 R3 2.61483 -0.00489 0.00000 0.00068 0.00056 2.61539 R4 5.00020 0.00285 0.00000 0.05104 0.05121 5.05141 R5 5.05403 0.00270 0.00000 0.04459 0.04479 5.09882 R6 2.02752 0.00019 0.00000 0.00101 0.00102 2.02853 R7 2.01644 -0.00217 0.00000 0.00019 0.00028 2.01672 R8 5.03471 -0.00005 0.00000 -0.00400 -0.00428 5.03043 R9 3.99898 -0.00354 0.00000 -0.04322 -0.04313 3.95585 R10 4.70346 -0.00025 0.00000 -0.00824 -0.00835 4.69512 R11 4.39428 0.00559 0.00000 0.04584 0.04580 4.44008 R12 4.75383 -0.00068 0.00000 -0.01550 -0.01551 4.73832 R13 4.70920 0.00784 0.00000 0.10489 0.10534 4.81454 R14 4.21626 0.00848 0.00000 0.07909 0.07875 4.29501 R15 2.01888 -0.00172 0.00000 0.00073 0.00080 2.01968 R16 2.03100 0.00013 0.00000 0.00089 0.00098 2.03198 R17 4.05970 -0.00310 0.00000 -0.06460 -0.06458 3.99512 R18 4.49343 0.00260 0.00000 0.01763 0.01759 4.51102 R19 4.81446 -0.00058 0.00000 -0.03624 -0.03629 4.77816 R20 4.83857 0.00524 0.00000 0.08056 0.08093 4.91950 R21 4.34072 0.00558 0.00000 0.04978 0.04951 4.39023 R22 4.90021 -0.00268 0.00000 -0.05729 -0.05743 4.84278 R23 2.03203 0.00023 0.00000 -0.00017 -0.00017 2.03186 R24 2.60227 -0.00163 0.00000 0.00212 0.00212 2.60439 R25 2.61298 -0.00577 0.00000 0.00075 0.00063 2.61361 R26 2.02772 -0.00009 0.00000 0.00093 0.00099 2.02871 R27 2.01976 -0.00152 0.00000 0.00052 0.00051 2.02027 R28 2.02206 -0.00103 0.00000 0.00081 0.00079 2.02285 R29 2.02877 -0.00028 0.00000 0.00122 0.00125 2.03001 A1 2.07910 0.00149 0.00000 0.00085 0.00065 2.07975 A2 2.07741 0.00152 0.00000 0.00160 0.00139 2.07881 A3 2.11925 -0.00351 0.00000 -0.00806 -0.00870 2.11055 A4 2.12190 -0.00006 0.00000 -0.00569 -0.00671 2.11519 A5 2.08958 -0.00136 0.00000 -0.00491 -0.00632 2.08327 A6 2.04937 -0.00040 0.00000 -0.00708 -0.00814 2.04123 A7 2.08578 -0.00083 0.00000 -0.00474 -0.00582 2.07996 A8 2.11346 -0.00037 0.00000 -0.00581 -0.00664 2.10682 A9 2.04437 -0.00077 0.00000 -0.01017 -0.01098 2.03339 A10 2.07664 0.00119 0.00000 0.00065 0.00040 2.07704 A11 2.07548 0.00128 0.00000 0.00115 0.00090 2.07638 A12 2.12297 -0.00302 0.00000 -0.00766 -0.00822 2.11475 A13 2.11736 -0.00045 0.00000 -0.00580 -0.00694 2.11042 A14 2.09593 -0.00056 0.00000 -0.00536 -0.00658 2.08935 A15 2.04542 -0.00106 0.00000 -0.00739 -0.00854 2.03688 A16 2.08737 -0.00035 0.00000 -0.00451 -0.00548 2.08189 A17 2.11407 -0.00047 0.00000 -0.00640 -0.00726 2.10681 A18 2.04247 -0.00117 0.00000 -0.00996 -0.01086 2.03160 D1 -0.13799 -0.00568 0.00000 -0.05225 -0.05203 -0.19002 D2 -3.04821 0.00369 0.00000 0.03885 0.03870 -3.00951 D3 3.13551 -0.00143 0.00000 -0.00287 -0.00282 3.13269 D4 0.22529 0.00794 0.00000 0.08823 0.08790 0.31320 D5 3.00572 -0.00361 0.00000 -0.03487 -0.03473 2.97100 D6 0.17116 0.00398 0.00000 0.04517 0.04507 0.21623 D7 -0.26765 -0.00785 0.00000 -0.08425 -0.08396 -0.35161 D8 -3.10221 -0.00026 0.00000 -0.00421 -0.00417 -3.10638 D9 -0.13756 -0.00605 0.00000 -0.05209 -0.05191 -0.18947 D10 -3.03665 0.00420 0.00000 0.03931 0.03915 -2.99749 D11 -3.14130 -0.00147 0.00000 -0.00252 -0.00254 3.13934 D12 0.24279 0.00879 0.00000 0.08889 0.08852 0.33132 D13 3.00935 -0.00375 0.00000 -0.03528 -0.03509 2.97426 D14 0.17398 0.00401 0.00000 0.04570 0.04549 0.21947 D15 -0.27000 -0.00834 0.00000 -0.08486 -0.08448 -0.35448 D16 -3.10537 -0.00058 0.00000 -0.00388 -0.00389 -3.10927 Item Value Threshold Converged? Maximum Force 0.008786 0.000450 NO RMS Force 0.003603 0.000300 NO Maximum Displacement 0.086541 0.001800 NO RMS Displacement 0.021369 0.001200 NO Predicted change in Energy=-6.987005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088370 2.496116 -0.398823 2 1 0 0.088788 2.884461 -1.401178 3 6 0 -1.113677 2.185327 0.200748 4 1 0 -2.047175 2.481077 -0.239044 5 1 0 -1.129222 1.915915 1.233269 6 6 0 1.289072 2.121155 0.178401 7 1 0 1.314923 1.885184 1.220474 8 1 0 2.225182 2.393207 -0.275375 9 6 0 0.003485 -0.220025 0.429692 10 1 0 0.000996 -0.537903 1.456839 11 6 0 -1.190367 0.125740 -0.165748 12 1 0 -2.127220 -0.080142 0.316355 13 1 0 -1.222651 0.315167 -1.217419 14 6 0 1.213255 0.040394 -0.187972 15 1 0 1.236408 0.205780 -1.245312 16 1 0 2.138232 -0.258759 0.269093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074955 0.000000 3 C 1.378765 2.121527 0.000000 4 H 2.141568 2.464876 1.073454 0.000000 5 H 2.117283 3.059729 1.067204 1.824761 0.000000 6 C 1.384004 2.125650 2.403710 3.381471 2.646321 7 H 2.121270 3.061865 2.651042 3.713352 2.444371 8 H 2.142846 2.464333 3.379036 4.273415 3.708886 9 C 2.840962 3.605162 2.661989 3.456642 2.547744 10 H 3.557582 4.459658 3.199413 4.023092 2.710830 11 C 2.703364 3.282235 2.093346 2.507410 2.272820 12 H 3.472380 4.080378 2.484549 2.621969 2.412669 13 H 2.673092 2.890487 2.349589 2.515597 2.928650 14 C 2.709316 3.290138 3.188487 4.073076 3.320346 15 H 2.698180 2.918332 3.395968 4.119645 3.829377 16 H 3.498197 4.107293 4.068555 5.028175 4.041670 6 7 8 9 10 6 C 0.000000 7 H 1.068768 0.000000 8 H 1.075280 1.823245 0.000000 9 C 2.682723 2.603288 3.501719 0.000000 10 H 3.219338 2.766519 4.066815 1.075213 0.000000 11 C 3.201208 3.360614 4.101146 1.378182 2.119565 12 H 4.066422 4.065499 5.040932 2.138298 2.457549 13 H 3.393915 3.853253 4.134398 2.121984 3.062139 14 C 2.114129 2.323210 2.562687 1.383065 2.123536 15 H 2.387131 2.984403 2.589071 2.122981 3.062831 16 H 2.528495 2.485851 2.708677 2.141129 2.460984 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 H 1.069082 1.824000 0.000000 14 C 2.405239 3.380480 2.658740 0.000000 15 H 2.657274 3.719483 2.461650 1.070447 0.000000 16 H 3.378830 4.269451 3.719495 1.074236 1.822773 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 1.402043 -0.067942 0.285467 2 1 0 1.876794 -0.094292 1.249545 3 6 0 0.944903 -1.243848 -0.270645 4 1 0 1.203693 -2.196115 0.151871 5 1 0 0.584358 -1.242212 -1.275099 6 6 0 1.073557 1.156416 -0.269971 7 1 0 0.748646 1.196602 -1.287361 8 1 0 1.458199 2.069712 0.147363 9 6 0 -1.375167 0.061011 -0.298947 10 1 0 -1.782322 0.079557 -1.293917 11 6 0 -1.073507 -1.154109 0.277136 12 1 0 -1.395028 -2.073555 -0.174247 13 1 0 -0.794464 -1.196946 1.308269 14 6 0 -0.965818 1.248717 0.279547 15 1 0 -0.705748 1.263086 1.317822 16 1 0 -1.230197 2.192689 -0.159776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6113720 3.9619085 2.4580519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6511333493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.609549882 A.U. after 12 cycles Convg = 0.8326D-08 -V/T = 2.0014 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 0.003115279 0.017560087 0.007383665 2 1 0.000035174 -0.000808892 -0.000440958 3 6 0.000975743 -0.014756061 -0.002649057 4 1 0.000034465 0.001827657 0.001611122 5 1 -0.003243390 0.015416354 0.006199653 6 6 -0.004065912 -0.013461085 -0.003664030 7 1 0.003485876 0.011694778 0.004045152 8 1 -0.000772277 -0.000950073 0.001045465 9 6 0.002193433 -0.023443961 -0.009308358 10 1 0.000066717 0.000724685 0.000417350 11 6 0.002785866 0.014244621 0.001240269 12 1 -0.000144823 -0.002424074 -0.001673910 13 1 -0.002817068 -0.010632521 -0.003482127 14 6 -0.003360238 0.013917307 0.002439200 15 1 0.002023069 -0.008501704 -0.002146715 16 1 -0.000311913 -0.000407119 -0.001016723 ------------------------------------------------------------------- Cartesian Forces: Max 0.023443961 RMS 0.007302593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006540719 RMS 0.002639706 Search for a saddle point. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04706 0.01017 0.01231 0.01439 0.01632 Eigenvalues --- 0.01764 0.02106 0.02228 0.02316 0.02416 Eigenvalues --- 0.02521 0.03155 0.03254 0.03674 0.04322 Eigenvalues --- 0.05535 0.09009 0.09835 0.10729 0.11620 Eigenvalues --- 0.12207 0.12346 0.12700 0.13367 0.15639 Eigenvalues --- 0.16148 0.19029 0.21372 0.30299 0.36444 Eigenvalues --- 0.36764 0.37998 0.38350 0.38634 0.39051 Eigenvalues --- 0.39172 0.39590 0.39863 0.40462 0.46856 Eigenvalues --- 0.49057 0.499661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38236 -0.36822 -0.26444 -0.24350 0.23193 R12 D9 D11 D3 D16 1 0.21847 0.19845 0.19494 0.19168 0.19017 RFO step: Lambda0=3.242559454D-05 Lambda=-1.25447868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.02001892 RMS(Int)= 0.00071081 Iteration 2 RMS(Cart)= 0.00053299 RMS(Int)= 0.00043613 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00043613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03137 0.00012 0.00000 0.00005 0.00005 2.03142 R2 2.60549 0.00025 0.00000 0.00438 0.00429 2.60978 R3 2.61539 -0.00256 0.00000 0.00183 0.00177 2.61716 R4 5.05141 0.00276 0.00000 0.05563 0.05573 5.10714 R5 5.09882 0.00248 0.00000 0.04626 0.04641 5.14523 R6 2.02853 0.00024 0.00000 0.00128 0.00128 2.02981 R7 2.01672 -0.00089 0.00000 0.00204 0.00213 2.01886 R8 5.03043 0.00012 0.00000 -0.00078 -0.00112 5.02931 R9 3.95585 -0.00281 0.00000 -0.04449 -0.04436 3.91149 R10 4.69512 -0.00028 0.00000 -0.01188 -0.01194 4.68318 R11 4.44008 0.00372 0.00000 0.03650 0.03650 4.47658 R12 4.73832 -0.00075 0.00000 -0.02194 -0.02194 4.71638 R13 4.81454 0.00654 0.00000 0.11366 0.11409 4.92862 R14 4.29501 0.00604 0.00000 0.07370 0.07335 4.36835 R15 2.01968 -0.00075 0.00000 0.00198 0.00204 2.02172 R16 2.03198 0.00005 0.00000 0.00065 0.00073 2.03271 R17 3.99512 -0.00260 0.00000 -0.05950 -0.05945 3.93567 R18 4.51102 0.00159 0.00000 0.01041 0.01040 4.52142 R19 4.77816 -0.00085 0.00000 -0.03885 -0.03887 4.73930 R20 4.91950 0.00476 0.00000 0.08892 0.08921 5.00871 R21 4.39023 0.00378 0.00000 0.04323 0.04298 4.43321 R22 4.84278 -0.00237 0.00000 -0.05883 -0.05896 4.78382 R23 2.03186 0.00018 0.00000 0.00001 0.00001 2.03187 R24 2.60439 -0.00053 0.00000 0.00443 0.00444 2.60883 R25 2.61361 -0.00306 0.00000 0.00209 0.00200 2.61561 R26 2.02871 0.00000 0.00000 0.00116 0.00120 2.02991 R27 2.02027 -0.00054 0.00000 0.00192 0.00190 2.02217 R28 2.02285 -0.00035 0.00000 0.00169 0.00166 2.02451 R29 2.03001 -0.00010 0.00000 0.00117 0.00118 2.03119 A1 2.07975 0.00088 0.00000 -0.00178 -0.00207 2.07768 A2 2.07881 0.00086 0.00000 -0.00106 -0.00136 2.07745 A3 2.11055 -0.00227 0.00000 -0.00532 -0.00593 2.10462 A4 2.11519 -0.00023 0.00000 -0.00831 -0.00924 2.10595 A5 2.08327 -0.00094 0.00000 -0.00367 -0.00497 2.07829 A6 2.04123 -0.00072 0.00000 -0.01191 -0.01292 2.02831 A7 2.07996 -0.00075 0.00000 -0.00280 -0.00361 2.07636 A8 2.10682 -0.00027 0.00000 -0.00701 -0.00763 2.09919 A9 2.03339 -0.00076 0.00000 -0.01295 -0.01356 2.01983 A10 2.07704 0.00064 0.00000 -0.00176 -0.00204 2.07500 A11 2.07638 0.00068 0.00000 -0.00122 -0.00151 2.07487 A12 2.11475 -0.00189 0.00000 -0.00525 -0.00580 2.10895 A13 2.11042 -0.00038 0.00000 -0.00789 -0.00890 2.10153 A14 2.08935 -0.00058 0.00000 -0.00471 -0.00575 2.08360 A15 2.03688 -0.00108 0.00000 -0.01164 -0.01271 2.02416 A16 2.08189 -0.00035 0.00000 -0.00300 -0.00371 2.07818 A17 2.10681 -0.00041 0.00000 -0.00759 -0.00823 2.09858 A18 2.03160 -0.00106 0.00000 -0.01254 -0.01324 2.01837 D1 -0.19002 -0.00415 0.00000 -0.04901 -0.04876 -0.23878 D2 -3.00951 0.00276 0.00000 0.03901 0.03883 -2.97068 D3 3.13269 -0.00083 0.00000 0.00313 0.00323 3.13592 D4 0.31320 0.00608 0.00000 0.09115 0.09082 0.40402 D5 2.97100 -0.00253 0.00000 -0.03108 -0.03098 2.94002 D6 0.21623 0.00290 0.00000 0.03868 0.03859 0.25482 D7 -0.35161 -0.00584 0.00000 -0.08326 -0.08303 -0.43465 D8 -3.10638 -0.00042 0.00000 -0.01350 -0.01346 -3.11984 D9 -0.18947 -0.00433 0.00000 -0.04854 -0.04832 -0.23779 D10 -2.99749 0.00299 0.00000 0.03783 0.03764 -2.95985 D11 3.13934 -0.00085 0.00000 0.00237 0.00243 -3.14141 D12 0.33132 0.00646 0.00000 0.08874 0.08839 0.41971 D13 2.97426 -0.00269 0.00000 -0.03207 -0.03190 2.94236 D14 0.21947 0.00291 0.00000 0.03884 0.03865 0.25812 D15 -0.35448 -0.00617 0.00000 -0.08302 -0.08270 -0.43718 D16 -3.10927 -0.00057 0.00000 -0.01211 -0.01215 -3.12142 Item Value Threshold Converged? Maximum Force 0.006541 0.000450 NO RMS Force 0.002640 0.000300 NO Maximum Displacement 0.084916 0.001800 NO RMS Displacement 0.020081 0.001200 NO Predicted change in Energy=-5.068851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087816 2.499591 -0.388987 2 1 0 0.087207 2.867506 -1.399046 3 6 0 -1.114896 2.174319 0.206784 4 1 0 -2.045066 2.483941 -0.232165 5 1 0 -1.134906 1.960850 1.253382 6 6 0 1.286427 2.105306 0.181913 7 1 0 1.322062 1.917968 1.234630 8 1 0 2.220813 2.378487 -0.275637 9 6 0 0.004025 -0.231277 0.416914 10 1 0 0.000981 -0.546381 1.444917 11 6 0 -1.188839 0.140424 -0.170271 12 1 0 -2.123899 -0.086985 0.307026 13 1 0 -1.227834 0.293247 -1.228671 14 6 0 1.213901 0.057441 -0.190238 15 1 0 1.244338 0.190992 -1.252771 16 1 0 2.136269 -0.252736 0.266220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074979 0.000000 3 C 1.381036 2.122321 0.000000 4 H 2.138696 2.460756 1.074131 0.000000 5 H 2.117231 3.057934 1.068334 1.819028 0.000000 6 C 1.384939 2.125678 2.402444 3.378412 2.651748 7 H 2.120797 3.059859 2.657244 3.716095 2.457413 8 H 2.139437 2.460378 3.376591 4.267403 3.711222 9 C 2.848532 3.592643 2.661397 3.463017 2.608116 10 H 3.556500 4.444118 3.190669 4.022656 2.759191 11 C 2.691348 3.251947 2.069872 2.495802 2.311634 12 H 3.473686 4.065550 2.478232 2.628042 2.463194 13 H 2.702583 2.895716 2.368906 2.541659 2.991675 14 C 2.696603 3.259927 3.172081 4.063314 3.350209 15 H 2.722737 2.919602 3.410260 4.137563 3.882526 16 H 3.492958 4.087502 4.057610 5.022085 4.071245 6 7 8 9 10 6 C 0.000000 7 H 1.069850 0.000000 8 H 1.075665 1.816794 0.000000 9 C 2.675706 2.650497 3.493515 0.000000 10 H 3.206088 2.804013 4.054974 1.075217 0.000000 11 C 3.179897 3.382016 4.079921 1.380533 2.120426 12 H 4.056122 4.093279 5.029371 2.135640 2.453764 13 H 3.405116 3.899941 4.141215 2.121450 3.059908 14 C 2.082669 2.345956 2.531486 1.384121 2.123561 15 H 2.392633 3.029134 2.587166 2.122389 3.060585 16 H 2.507928 2.512510 2.687767 2.137670 2.456626 11 12 13 14 15 11 C 0.000000 12 H 1.074181 0.000000 13 H 1.070087 1.818206 0.000000 14 C 2.404256 3.377727 2.663835 0.000000 15 H 2.663591 3.722266 2.474404 1.071326 0.000000 16 H 3.376602 4.263586 3.721557 1.074860 1.816526 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 1.403595 -0.047332 0.286253 2 1 0 1.851432 -0.065560 1.263336 3 6 0 0.954384 -1.230040 -0.267527 4 1 0 1.238121 -2.175618 0.155714 5 1 0 0.655874 -1.242660 -1.293232 6 6 0 1.042212 1.170797 -0.264766 7 1 0 0.772775 1.211964 -1.299313 8 1 0 1.411142 2.088275 0.158529 9 6 0 -1.383364 0.041635 -0.296053 10 1 0 -1.780363 0.052671 -1.295234 11 6 0 -1.042752 -1.169188 0.272949 12 1 0 -1.367801 -2.090440 -0.173707 13 1 0 -0.807400 -1.211429 1.315979 14 6 0 -0.969125 1.233940 0.271931 15 1 0 -0.748140 1.262262 1.319836 16 1 0 -1.255337 2.171659 -0.168625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128590 3.9907314 2.4697740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8597597225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614561536 A.U. after 12 cycles Convg = 0.8856D-08 -V/T = 2.0014 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 0.002022163 0.012616460 0.005090578 2 1 0.000055211 -0.000472441 -0.000309640 3 6 0.000562322 -0.010243511 -0.002226172 4 1 -0.000017809 0.000907343 0.001073239 5 1 -0.002725082 0.010666106 0.004530585 6 6 -0.002206686 -0.009441348 -0.002735568 7 1 0.002719784 0.008055133 0.002908072 8 1 -0.000640734 -0.001008384 0.000677226 9 6 0.001277443 -0.016790463 -0.006606751 10 1 0.000065991 0.000415506 0.000299110 11 6 0.001654913 0.009671586 0.001289921 12 1 -0.000158958 -0.001344127 -0.001135075 13 1 -0.002255171 -0.007088625 -0.002510119 14 6 -0.001747814 0.009654752 0.001801936 15 1 0.001625262 -0.005685400 -0.001512843 16 1 -0.000230832 0.000087414 -0.000634499 ------------------------------------------------------------------- Cartesian Forces: Max 0.016790463 RMS 0.005113118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004923206 RMS 0.001783508 Search for a saddle point. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04676 0.01052 0.01229 0.01445 0.01629 Eigenvalues --- 0.01762 0.02102 0.02220 0.02305 0.02444 Eigenvalues --- 0.02504 0.03148 0.03255 0.03667 0.04311 Eigenvalues --- 0.05597 0.08992 0.09717 0.10527 0.11578 Eigenvalues --- 0.12155 0.12290 0.12635 0.13201 0.15557 Eigenvalues --- 0.16057 0.18999 0.21334 0.30243 0.36417 Eigenvalues --- 0.36712 0.37964 0.38334 0.38415 0.39031 Eigenvalues --- 0.39167 0.39530 0.39636 0.40431 0.46841 Eigenvalues --- 0.49018 0.500031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38282 -0.36824 -0.26399 -0.24279 0.23185 R12 D9 D11 D3 D16 1 0.21812 0.19674 0.19330 0.19014 0.18888 RFO step: Lambda0=1.150457777D-05 Lambda=-7.16742988D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.01987994 RMS(Int)= 0.00064733 Iteration 2 RMS(Cart)= 0.00053274 RMS(Int)= 0.00036697 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00036697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 0.00013 0.00000 0.00035 0.00035 2.03177 R2 2.60978 0.00065 0.00000 0.00591 0.00588 2.61566 R3 2.61716 -0.00115 0.00000 0.00270 0.00267 2.61983 R4 5.10714 0.00229 0.00000 0.05828 0.05831 5.16545 R5 5.14523 0.00194 0.00000 0.04522 0.04531 5.19054 R6 2.02981 0.00025 0.00000 0.00144 0.00143 2.03124 R7 2.01886 -0.00012 0.00000 0.00359 0.00368 2.02254 R8 5.02931 0.00028 0.00000 0.00481 0.00442 5.03373 R9 3.91149 -0.00199 0.00000 -0.04359 -0.04344 3.86806 R10 4.68318 -0.00027 0.00000 -0.01553 -0.01554 4.66764 R11 4.47658 0.00214 0.00000 0.02612 0.02617 4.50276 R12 4.71638 -0.00071 0.00000 -0.02827 -0.02825 4.68813 R13 4.92862 0.00492 0.00000 0.12304 0.12343 5.05205 R14 4.36835 0.00385 0.00000 0.06750 0.06714 4.43549 R15 2.02172 -0.00019 0.00000 0.00289 0.00295 2.02468 R16 2.03271 -0.00004 0.00000 0.00040 0.00047 2.03319 R17 3.93567 -0.00184 0.00000 -0.05447 -0.05439 3.88128 R18 4.52142 0.00080 0.00000 0.00363 0.00364 4.52507 R19 4.73930 -0.00081 0.00000 -0.04134 -0.04132 4.69798 R20 5.00871 0.00378 0.00000 0.09544 0.09567 5.10438 R21 4.43321 0.00229 0.00000 0.03842 0.03820 4.47142 R22 4.78382 -0.00179 0.00000 -0.06048 -0.06061 4.72320 R23 2.03187 0.00016 0.00000 0.00024 0.00024 2.03210 R24 2.60883 0.00010 0.00000 0.00609 0.00613 2.61496 R25 2.61561 -0.00137 0.00000 0.00313 0.00304 2.61865 R26 2.02991 0.00007 0.00000 0.00135 0.00135 2.03126 R27 2.02217 0.00003 0.00000 0.00291 0.00288 2.02505 R28 2.02451 0.00001 0.00000 0.00221 0.00218 2.02670 R29 2.03119 -0.00003 0.00000 0.00101 0.00099 2.03218 A1 2.07768 0.00045 0.00000 -0.00422 -0.00455 2.07313 A2 2.07745 0.00038 0.00000 -0.00371 -0.00406 2.07339 A3 2.10462 -0.00132 0.00000 -0.00289 -0.00345 2.10116 A4 2.10595 -0.00026 0.00000 -0.01019 -0.01095 2.09500 A5 2.07829 -0.00056 0.00000 -0.00233 -0.00344 2.07485 A6 2.02831 -0.00076 0.00000 -0.01576 -0.01663 2.01168 A7 2.07636 -0.00060 0.00000 -0.00117 -0.00177 2.07459 A8 2.09919 -0.00016 0.00000 -0.00790 -0.00838 2.09081 A9 2.01983 -0.00058 0.00000 -0.01415 -0.01461 2.00522 A10 2.07500 0.00027 0.00000 -0.00375 -0.00405 2.07095 A11 2.07487 0.00027 0.00000 -0.00332 -0.00362 2.07125 A12 2.10895 -0.00106 0.00000 -0.00348 -0.00403 2.10492 A13 2.10153 -0.00025 0.00000 -0.00920 -0.01002 2.09150 A14 2.08360 -0.00049 0.00000 -0.00389 -0.00470 2.07891 A15 2.02416 -0.00090 0.00000 -0.01478 -0.01569 2.00847 A16 2.07818 -0.00030 0.00000 -0.00178 -0.00228 2.07590 A17 2.09858 -0.00030 0.00000 -0.00816 -0.00861 2.08997 A18 2.01837 -0.00079 0.00000 -0.01359 -0.01412 2.00425 D1 -0.23878 -0.00270 0.00000 -0.04239 -0.04214 -0.28092 D2 -2.97068 0.00187 0.00000 0.03940 0.03923 -2.93146 D3 3.13592 -0.00033 0.00000 0.01106 0.01118 -3.13609 D4 0.40402 0.00424 0.00000 0.09284 0.09254 0.49656 D5 2.94002 -0.00161 0.00000 -0.02864 -0.02858 2.91144 D6 0.25482 0.00184 0.00000 0.03183 0.03177 0.28660 D7 -0.43465 -0.00397 0.00000 -0.08215 -0.08197 -0.51662 D8 -3.11984 -0.00053 0.00000 -0.02167 -0.02162 -3.14146 D9 -0.23779 -0.00275 0.00000 -0.04200 -0.04176 -0.27955 D10 -2.95985 0.00190 0.00000 0.03674 0.03656 -2.92330 D11 -3.14141 -0.00034 0.00000 0.00915 0.00927 -3.13215 D12 0.41971 0.00432 0.00000 0.08789 0.08758 0.50729 D13 2.94236 -0.00176 0.00000 -0.02979 -0.02964 2.91272 D14 0.25812 0.00183 0.00000 0.03128 0.03110 0.28923 D15 -0.43718 -0.00417 0.00000 -0.08099 -0.08074 -0.51792 D16 -3.12142 -0.00058 0.00000 -0.01992 -0.01999 -3.14141 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.083888 0.001800 NO RMS Displacement 0.019983 0.001200 NO Predicted change in Energy=-3.224724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087924 2.504582 -0.377072 2 1 0 0.086730 2.852902 -1.394249 3 6 0 -1.117298 2.163499 0.211964 4 1 0 -2.042591 2.482989 -0.232040 5 1 0 -1.149076 2.005242 1.270006 6 6 0 1.285462 2.090913 0.185742 7 1 0 1.336462 1.948191 1.246381 8 1 0 2.216784 2.361595 -0.280055 9 6 0 0.004625 -0.244933 0.402301 10 1 0 0.001544 -0.560403 1.430324 11 6 0 -1.188916 0.154394 -0.172889 12 1 0 -2.120675 -0.091684 0.303212 13 1 0 -1.240353 0.275471 -1.236392 14 6 0 1.215358 0.073270 -0.191942 15 1 0 1.257740 0.180868 -1.258170 16 1 0 2.134678 -0.244202 0.266879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075164 0.000000 3 C 1.384147 2.122472 0.000000 4 H 2.135554 2.453889 1.074886 0.000000 5 H 2.119522 3.056796 1.070283 1.811837 0.000000 6 C 1.386354 2.124608 2.403999 3.377011 2.666447 7 H 2.122268 3.058310 2.671576 3.726894 2.486305 8 H 2.135861 2.453556 3.376008 4.261374 3.722725 9 C 2.859055 3.582027 2.663735 3.469156 2.673430 10 H 3.559252 4.431267 3.186824 4.025441 2.816409 11 C 2.682423 3.225049 2.046887 2.480850 2.347163 12 H 3.475816 4.052728 2.470009 2.630881 2.505154 13 H 2.733439 2.903312 2.382757 2.554495 3.046715 14 C 2.686384 3.231981 3.158082 4.052479 3.385314 15 H 2.746716 2.920539 3.425336 4.152696 3.938626 16 H 3.487075 4.067615 4.046652 5.013588 4.104790 6 7 8 9 10 6 C 0.000000 7 H 1.071413 0.000000 8 H 1.075916 1.809938 0.000000 9 C 2.672755 2.701121 3.486151 0.000000 10 H 3.197954 2.847611 4.046079 1.075343 0.000000 11 C 3.162478 3.407282 4.059804 1.383779 2.120948 12 H 4.047135 4.123404 5.017204 2.133121 2.448243 13 H 3.420239 3.949954 4.149493 2.122759 3.058164 14 C 2.053886 2.366172 2.499410 1.385731 2.122883 15 H 2.394561 3.066334 2.575276 2.123385 3.058678 16 H 2.486065 2.530447 2.663843 2.134353 2.450275 11 12 13 14 15 11 C 0.000000 12 H 1.074897 0.000000 13 H 1.071608 1.811119 0.000000 14 C 2.405717 3.376611 2.676243 0.000000 15 H 2.676688 3.731740 2.499978 1.072481 0.000000 16 H 3.376174 4.258241 3.731048 1.075386 1.809828 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 1.406466 -0.030502 0.284593 2 1 0 1.828217 -0.042397 1.273514 3 6 0 0.960193 -1.220380 -0.263945 4 1 0 1.262556 -2.157909 0.166168 5 1 0 0.722989 -1.251823 -1.307138 6 6 0 1.015837 1.182973 -0.260261 7 1 0 0.798253 1.233343 -1.308138 8 1 0 1.368557 2.102141 0.173692 9 6 0 -1.393560 0.026466 -0.290561 10 1 0 -1.783617 0.032264 -1.292651 11 6 0 -1.016093 -1.182160 0.267637 12 1 0 -1.345091 -2.103152 -0.178385 13 1 0 -0.819877 -1.231794 1.319959 14 6 0 -0.969401 1.223102 0.264778 15 1 0 -0.781488 1.267890 1.319718 16 1 0 -1.271158 2.154446 -0.180189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6084759 4.0149537 2.4759807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9436870149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617748917 A.U. after 12 cycles Convg = 0.6806D-08 -V/T = 2.0015 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 0.001151072 0.007287645 0.002893703 2 1 0.000060078 -0.000143479 -0.000184207 3 6 0.000137392 -0.005803958 -0.001468937 4 1 -0.000038227 0.000280509 0.000521121 5 1 -0.001837772 0.006056671 0.002724301 6 6 -0.000824694 -0.005249450 -0.001691180 7 1 0.001678933 0.004543209 0.001719608 8 1 -0.000446349 -0.000754763 0.000315013 9 6 0.000671231 -0.009866216 -0.003897876 10 1 0.000052904 0.000115315 0.000183935 11 6 0.000701163 0.005383555 0.000976714 12 1 -0.000140368 -0.000525100 -0.000555933 13 1 -0.001407920 -0.003818891 -0.001477353 14 6 -0.000622953 0.005312699 0.001059652 15 1 0.001004358 -0.003073965 -0.000857820 16 1 -0.000138847 0.000256219 -0.000260743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009866216 RMS 0.002918493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003059323 RMS 0.000998483 Search for a saddle point. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04643 0.01081 0.01228 0.01448 0.01615 Eigenvalues --- 0.01759 0.02099 0.02211 0.02292 0.02471 Eigenvalues --- 0.02488 0.03140 0.03249 0.03654 0.04298 Eigenvalues --- 0.05626 0.08970 0.09576 0.10287 0.11519 Eigenvalues --- 0.12088 0.12233 0.12533 0.13041 0.15456 Eigenvalues --- 0.15946 0.18961 0.21279 0.30174 0.36387 Eigenvalues --- 0.36653 0.37911 0.38199 0.38319 0.39012 Eigenvalues --- 0.39159 0.39344 0.39529 0.40379 0.46822 Eigenvalues --- 0.48961 0.500121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38334 -0.36796 -0.26317 -0.24168 0.23176 R12 D9 D11 D3 D16 1 0.21812 0.19489 0.19127 0.18824 0.18767 RFO step: Lambda0=3.911765683D-06 Lambda=-2.78860853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.02115071 RMS(Int)= 0.00061087 Iteration 2 RMS(Cart)= 0.00057541 RMS(Int)= 0.00029511 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00029511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00013 0.00000 0.00073 0.00073 2.03250 R2 2.61566 0.00073 0.00000 0.00698 0.00701 2.62267 R3 2.61983 -0.00033 0.00000 0.00357 0.00360 2.62343 R4 5.16545 0.00151 0.00000 0.05926 0.05921 5.22466 R5 5.19054 0.00120 0.00000 0.04154 0.04158 5.23213 R6 2.03124 0.00020 0.00000 0.00148 0.00145 2.03269 R7 2.02254 0.00026 0.00000 0.00484 0.00493 2.02748 R8 5.03373 0.00034 0.00000 0.01262 0.01219 5.04592 R9 3.86806 -0.00116 0.00000 -0.04061 -0.04043 3.82762 R10 4.66764 -0.00021 0.00000 -0.01868 -0.01864 4.64900 R11 4.50276 0.00090 0.00000 0.01534 0.01544 4.51819 R12 4.68813 -0.00051 0.00000 -0.03338 -0.03333 4.65480 R13 5.05205 0.00306 0.00000 0.13436 0.13468 5.18673 R14 4.43549 0.00194 0.00000 0.06144 0.06110 4.49659 R15 2.02468 0.00008 0.00000 0.00354 0.00360 2.02827 R16 2.03319 -0.00010 0.00000 0.00013 0.00021 2.03339 R17 3.88128 -0.00099 0.00000 -0.04879 -0.04869 3.83259 R18 4.52507 0.00026 0.00000 -0.00231 -0.00227 4.52280 R19 4.69798 -0.00052 0.00000 -0.04163 -0.04156 4.65642 R20 5.10438 0.00243 0.00000 0.10051 0.10066 5.20504 R21 4.47142 0.00109 0.00000 0.03555 0.03537 4.50679 R22 4.72320 -0.00103 0.00000 -0.06006 -0.06019 4.66301 R23 2.03210 0.00014 0.00000 0.00052 0.00052 2.03263 R24 2.61496 0.00037 0.00000 0.00732 0.00740 2.62236 R25 2.61865 -0.00036 0.00000 0.00420 0.00412 2.62277 R26 2.03126 0.00012 0.00000 0.00144 0.00141 2.03267 R27 2.02505 0.00027 0.00000 0.00350 0.00347 2.02851 R28 2.02670 0.00015 0.00000 0.00242 0.00238 2.02907 R29 2.03218 0.00000 0.00000 0.00077 0.00073 2.03292 A1 2.07313 0.00015 0.00000 -0.00654 -0.00688 2.06626 A2 2.07339 0.00006 0.00000 -0.00647 -0.00683 2.06656 A3 2.10116 -0.00056 0.00000 0.00012 -0.00035 2.10082 A4 2.09500 -0.00021 0.00000 -0.01173 -0.01230 2.08270 A5 2.07485 -0.00025 0.00000 -0.00055 -0.00144 2.07341 A6 2.01168 -0.00054 0.00000 -0.01801 -0.01871 1.99297 A7 2.07459 -0.00040 0.00000 0.00042 -0.00002 2.07457 A8 2.09081 -0.00007 0.00000 -0.00903 -0.00939 2.08141 A9 2.00522 -0.00029 0.00000 -0.01407 -0.01441 1.99081 A10 2.07095 0.00005 0.00000 -0.00538 -0.00566 2.06530 A11 2.07125 0.00003 0.00000 -0.00528 -0.00556 2.06569 A12 2.10492 -0.00043 0.00000 -0.00172 -0.00224 2.10268 A13 2.09150 -0.00011 0.00000 -0.00995 -0.01056 2.08094 A14 2.07891 -0.00034 0.00000 -0.00288 -0.00345 2.07546 A15 2.00847 -0.00054 0.00000 -0.01624 -0.01698 1.99150 A16 2.07590 -0.00021 0.00000 -0.00063 -0.00096 2.07494 A17 2.08997 -0.00017 0.00000 -0.00863 -0.00893 2.08104 A18 2.00425 -0.00042 0.00000 -0.01331 -0.01370 1.99055 D1 -0.28092 -0.00137 0.00000 -0.03178 -0.03154 -0.31246 D2 -2.93146 0.00105 0.00000 0.04144 0.04131 -2.89015 D3 -3.13609 -0.00001 0.00000 0.02004 0.02019 -3.11590 D4 0.49656 0.00241 0.00000 0.09327 0.09304 0.58960 D5 2.91144 -0.00084 0.00000 -0.02792 -0.02789 2.88354 D6 0.28660 0.00089 0.00000 0.02435 0.02431 0.31091 D7 -0.51662 -0.00219 0.00000 -0.07976 -0.07964 -0.59626 D8 -3.14146 -0.00046 0.00000 -0.02749 -0.02743 3.11429 D9 -0.27955 -0.00137 0.00000 -0.03208 -0.03186 -0.31141 D10 -2.92330 0.00098 0.00000 0.03709 0.03692 -2.88637 D11 -3.13215 -0.00001 0.00000 0.01720 0.01737 -3.11478 D12 0.50729 0.00234 0.00000 0.08637 0.08615 0.59344 D13 2.91272 -0.00095 0.00000 -0.02882 -0.02869 2.88403 D14 0.28923 0.00088 0.00000 0.02290 0.02275 0.31197 D15 -0.51792 -0.00230 0.00000 -0.07813 -0.07795 -0.59586 D16 -3.14141 -0.00048 0.00000 -0.02640 -0.02651 3.11527 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.084566 0.001800 NO RMS Displacement 0.021303 0.001200 NO Predicted change in Energy=-1.472402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088847 2.510343 -0.363202 2 1 0 0.088349 2.840944 -1.386684 3 6 0 -1.121114 2.153860 0.215643 4 1 0 -2.039458 2.478344 -0.240844 5 1 0 -1.173078 2.049992 1.282232 6 6 0 1.286186 2.077869 0.190515 7 1 0 1.357018 1.975750 1.256612 8 1 0 2.212912 2.343702 -0.287336 9 6 0 0.005772 -0.260898 0.385865 10 1 0 0.003927 -0.581419 1.412617 11 6 0 -1.190306 0.167132 -0.172601 12 1 0 -2.117040 -0.093826 0.307063 13 1 0 -1.260394 0.261896 -1.239553 14 6 0 1.217763 0.087651 -0.193696 15 1 0 1.275378 0.175889 -1.262252 16 1 0 2.133635 -0.234537 0.269621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075553 0.000000 3 C 1.387856 2.121871 0.000000 4 H 2.132059 2.443765 1.075652 0.000000 5 H 2.124106 3.056127 1.072894 1.803846 0.000000 6 C 1.388257 2.122417 2.408630 3.377330 2.690837 7 H 2.125522 3.056975 2.693784 3.745801 2.531314 8 H 2.131942 2.443273 3.377093 4.254755 3.743626 9 C 2.871894 3.573538 2.670188 3.475511 2.744700 10 H 3.566473 4.422192 3.190645 4.033795 2.885596 11 C 2.676415 3.202846 2.025490 2.463212 2.379495 12 H 3.478058 4.042943 2.460147 2.631022 2.537317 13 H 2.764770 2.914145 2.390925 2.552841 3.092622 14 C 2.678174 3.206153 3.147558 4.040683 3.427136 15 H 2.768722 2.920109 3.440889 4.163257 3.997699 16 H 3.480803 4.047854 4.037418 5.003499 4.144732 6 7 8 9 10 6 C 0.000000 7 H 1.073316 0.000000 8 H 1.076025 1.803253 0.000000 9 C 2.673472 2.754390 3.479743 0.000000 10 H 3.195236 2.897293 4.040518 1.075619 0.000000 11 C 3.148934 3.435492 4.041351 1.387695 2.121188 12 H 4.038786 4.153778 5.004332 2.130835 2.441004 13 H 3.439175 4.002372 4.159866 2.125670 3.056746 14 C 2.028119 2.384890 2.467561 1.387912 2.121625 15 H 2.393361 3.096909 2.555161 2.125787 3.056963 16 H 2.464071 2.542175 2.638902 2.131199 2.441808 11 12 13 14 15 11 C 0.000000 12 H 1.075645 0.000000 13 H 1.073443 1.803442 0.000000 14 C 2.409473 3.377071 2.695448 0.000000 15 H 2.695740 3.747532 2.537332 1.073740 0.000000 16 H 3.377201 4.253169 3.747464 1.075774 1.803244 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 1.410248 -0.011317 0.280569 2 1 0 1.808021 -0.015814 1.279854 3 6 0 0.968645 -1.211206 -0.259244 4 1 0 1.286416 -2.137650 0.185446 5 1 0 0.791988 -1.268597 -1.315937 6 6 0 0.989315 1.197335 -0.257236 7 1 0 0.819269 1.262570 -1.314987 8 1 0 1.322664 2.116947 0.191118 9 6 0 -1.405856 0.009909 -0.282358 10 1 0 -1.793889 0.011631 -1.285546 11 6 0 -0.988986 -1.197262 0.260464 12 1 0 -1.317596 -2.117094 -0.190021 13 1 0 -0.826187 -1.261452 1.319547 14 6 0 -0.972033 1.212150 0.258670 15 1 0 -0.810607 1.275831 1.318294 16 1 0 -1.288069 2.135971 -0.192957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981418 4.0337770 2.4763362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8980545737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619201039 A.U. after 12 cycles Convg = 0.6693D-08 -V/T = 2.0016 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 0.000401057 0.001944260 0.000793648 2 1 0.000037790 0.000090135 -0.000060073 3 6 -0.000163697 -0.001555672 -0.000486201 4 1 -0.000028370 -0.000016945 0.000022573 5 1 -0.000603717 0.001626194 0.000886178 6 6 0.000051561 -0.001129972 -0.000614691 7 1 0.000439326 0.001187307 0.000545039 8 1 -0.000169075 -0.000245705 0.000017546 9 6 0.000216582 -0.002863824 -0.001120007 10 1 0.000023374 -0.000089545 0.000065669 11 6 -0.000047485 0.001410715 0.000352199 12 1 -0.000082797 -0.000019664 -0.000021447 13 1 -0.000355808 -0.000906682 -0.000458466 14 6 0.000044300 0.001189075 0.000282249 15 1 0.000245564 -0.000743539 -0.000245841 16 1 -0.000008608 0.000123863 0.000041627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863824 RMS 0.000786534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000940633 RMS 0.000280875 Search for a saddle point. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04607 0.01104 0.01225 0.01448 0.01591 Eigenvalues --- 0.01758 0.02095 0.02202 0.02279 0.02470 Eigenvalues --- 0.02499 0.03131 0.03235 0.03638 0.04284 Eigenvalues --- 0.05626 0.08943 0.09419 0.10024 0.11432 Eigenvalues --- 0.12008 0.12176 0.12399 0.12920 0.15345 Eigenvalues --- 0.15820 0.18913 0.21201 0.30096 0.36357 Eigenvalues --- 0.36590 0.37790 0.38051 0.38301 0.38994 Eigenvalues --- 0.39078 0.39181 0.39484 0.40311 0.46796 Eigenvalues --- 0.48884 0.499771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38408 -0.36719 -0.26174 -0.23998 0.23189 R12 D9 D11 D16 D3 1 0.21876 0.19305 0.18898 0.18662 0.18609 RFO step: Lambda0=1.012156566D-06 Lambda=-2.41353353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00962918 RMS(Int)= 0.00009017 Iteration 2 RMS(Cart)= 0.00010012 RMS(Int)= 0.00003172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00008 0.00000 0.00054 0.00054 2.03304 R2 2.62267 0.00044 0.00000 0.00294 0.00295 2.62562 R3 2.62343 0.00000 0.00000 0.00184 0.00185 2.62528 R4 5.22466 0.00051 0.00000 0.02345 0.02342 5.24808 R5 5.23213 0.00036 0.00000 0.01422 0.01421 5.24634 R6 2.03269 0.00011 0.00000 0.00061 0.00060 2.03328 R7 2.02748 0.00029 0.00000 0.00253 0.00254 2.03002 R8 5.04592 0.00024 0.00000 0.01195 0.01187 5.05779 R9 3.82762 -0.00033 0.00000 -0.01095 -0.01093 3.81669 R10 4.64900 -0.00006 0.00000 -0.00629 -0.00627 4.64273 R11 4.51819 0.00007 0.00000 0.00129 0.00131 4.51950 R12 4.65480 -0.00017 0.00000 -0.01221 -0.01218 4.64261 R13 5.18673 0.00094 0.00000 0.05946 0.05949 5.24622 R14 4.49659 0.00039 0.00000 0.02208 0.02204 4.51863 R15 2.02827 0.00015 0.00000 0.00174 0.00174 2.03001 R16 2.03339 -0.00011 0.00000 -0.00010 -0.00010 2.03330 R17 3.83259 -0.00016 0.00000 -0.01436 -0.01435 3.81824 R18 4.52280 -0.00004 0.00000 -0.00245 -0.00244 4.52035 R19 4.65642 -0.00008 0.00000 -0.01283 -0.01281 4.64361 R20 5.20504 0.00079 0.00000 0.04137 0.04138 5.24642 R21 4.50679 0.00017 0.00000 0.01353 0.01352 4.52031 R22 4.66301 -0.00018 0.00000 -0.01929 -0.01930 4.64371 R23 2.03263 0.00009 0.00000 0.00040 0.00040 2.03302 R24 2.62236 0.00030 0.00000 0.00320 0.00322 2.62558 R25 2.62277 0.00012 0.00000 0.00237 0.00237 2.62514 R26 2.03267 0.00010 0.00000 0.00063 0.00062 2.03329 R27 2.02851 0.00022 0.00000 0.00159 0.00158 2.03010 R28 2.02907 0.00012 0.00000 0.00099 0.00098 2.03006 R29 2.03292 0.00002 0.00000 0.00028 0.00027 2.03319 A1 2.06626 0.00001 0.00000 -0.00342 -0.00345 2.06280 A2 2.06656 -0.00006 0.00000 -0.00367 -0.00372 2.06284 A3 2.10082 -0.00005 0.00000 0.00214 0.00209 2.10291 A4 2.08270 -0.00013 0.00000 -0.00526 -0.00531 2.07739 A5 2.07341 -0.00002 0.00000 0.00123 0.00114 2.07455 A6 1.99297 -0.00013 0.00000 -0.00676 -0.00683 1.98614 A7 2.07457 -0.00020 0.00000 0.00037 0.00033 2.07489 A8 2.08141 0.00001 0.00000 -0.00409 -0.00413 2.07728 A9 1.99081 0.00002 0.00000 -0.00449 -0.00453 1.98628 A10 2.06530 -0.00002 0.00000 -0.00247 -0.00250 2.06280 A11 2.06569 -0.00004 0.00000 -0.00275 -0.00278 2.06291 A12 2.10268 -0.00004 0.00000 0.00035 0.00027 2.10295 A13 2.08094 0.00001 0.00000 -0.00370 -0.00375 2.07719 A14 2.07546 -0.00017 0.00000 -0.00052 -0.00056 2.07490 A15 1.99150 -0.00006 0.00000 -0.00556 -0.00563 1.98587 A16 2.07494 -0.00011 0.00000 -0.00020 -0.00023 2.07471 A17 2.08104 -0.00003 0.00000 -0.00357 -0.00360 2.07745 A18 1.99055 -0.00004 0.00000 -0.00421 -0.00425 1.98630 D1 -0.31246 -0.00026 0.00000 -0.00436 -0.00433 -0.31679 D2 -2.89015 0.00031 0.00000 0.01846 0.01845 -2.87169 D3 -3.11590 0.00010 0.00000 0.01272 0.01275 -3.10315 D4 0.58960 0.00067 0.00000 0.03554 0.03553 0.62513 D5 2.88354 -0.00020 0.00000 -0.01167 -0.01166 2.87188 D6 0.31091 0.00012 0.00000 0.00536 0.00536 0.31627 D7 -0.59626 -0.00054 0.00000 -0.02870 -0.02869 -0.62495 D8 3.11429 -0.00023 0.00000 -0.01168 -0.01167 3.10262 D9 -0.31141 -0.00024 0.00000 -0.00512 -0.00509 -0.31650 D10 -2.88637 0.00022 0.00000 0.01531 0.01530 -2.87107 D11 -3.11478 0.00012 0.00000 0.01156 0.01159 -3.10319 D12 0.59344 0.00058 0.00000 0.03199 0.03198 0.62542 D13 2.88403 -0.00025 0.00000 -0.01204 -0.01202 2.87201 D14 0.31197 0.00011 0.00000 0.00443 0.00441 0.31639 D15 -0.59586 -0.00061 0.00000 -0.02867 -0.02865 -0.62452 D16 3.11527 -0.00024 0.00000 -0.01219 -0.01222 3.10305 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.033967 0.001800 NO RMS Displacement 0.009661 0.001200 NO Predicted change in Energy=-1.218115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089734 2.513247 -0.357244 2 1 0 0.090465 2.839559 -1.382401 3 6 0 -1.123374 2.151771 0.215634 4 1 0 -2.037709 2.475504 -0.250084 5 1 0 -1.187480 2.067967 1.284679 6 6 0 1.287542 2.073971 0.192548 7 1 0 1.366770 1.985271 1.260181 8 1 0 2.211729 2.337978 -0.291084 9 6 0 0.006642 -0.268940 0.379074 10 1 0 0.006230 -0.595208 1.404236 11 6 0 -1.191483 0.170458 -0.170340 12 1 0 -2.115463 -0.093704 0.313600 13 1 0 -1.271366 0.258416 -1.238031 14 6 0 1.219349 0.092009 -0.194364 15 1 0 1.283001 0.176058 -1.263439 16 1 0 2.133811 -0.231663 0.271032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389419 2.121361 0.000000 4 H 2.130474 2.437991 1.075967 0.000000 5 H 2.127313 3.056438 1.074239 1.801242 0.000000 6 C 1.389237 2.121222 2.412281 3.378526 2.705276 7 H 2.127356 3.056469 2.705479 3.756555 2.555706 8 H 2.130249 2.437687 3.378512 4.251860 3.756402 9 C 2.879173 3.573876 2.676470 3.479537 2.776181 10 H 3.573833 4.423807 3.199168 4.042738 2.920914 11 C 2.676773 3.199466 2.019707 2.456765 2.391158 12 H 3.479816 4.043089 2.456826 2.631466 2.544989 13 H 2.777165 2.921939 2.391618 2.545348 3.105733 14 C 2.676744 3.199194 3.146279 4.036407 3.447435 15 H 2.776244 2.920708 3.446990 4.164307 4.021878 16 H 3.479585 4.042463 4.036468 5.000189 4.164943 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075975 1.801327 0.000000 9 C 2.676701 2.776287 3.479589 0.000000 10 H 3.199135 2.920736 4.042514 1.075829 0.000000 11 C 3.146524 3.447405 4.036654 1.389400 2.121332 12 H 4.036571 4.164625 5.000331 2.130335 2.437740 13 H 3.448305 4.022792 4.165722 2.127543 3.056550 14 C 2.020526 2.392045 2.457346 1.389163 2.121191 15 H 2.392069 3.106273 2.545959 2.127196 3.056384 16 H 2.457291 2.545892 2.631558 2.130237 2.437810 11 12 13 14 15 11 C 0.000000 12 H 1.075973 0.000000 13 H 1.074282 1.801124 0.000000 14 C 2.412229 3.378386 2.705660 0.000000 15 H 2.705175 3.756246 2.555821 1.074261 0.000000 16 H 3.378475 4.251726 3.756685 1.075917 1.801309 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 -1.412644 0.001882 0.277593 2 1 0 -1.804262 0.002294 1.279622 3 6 0 -0.974932 1.207537 -0.256534 4 1 0 -1.297540 2.127764 0.198230 5 1 0 -0.820250 1.279094 -1.317167 6 6 0 -0.978772 -1.204741 -0.257003 7 1 0 -0.824052 -1.276608 -1.317608 8 1 0 -1.303933 -2.124091 0.197736 9 6 0 1.412475 -0.002146 -0.277674 10 1 0 1.804039 -0.002873 -1.279714 11 6 0 0.978517 1.204803 0.256541 12 1 0 1.303845 2.123944 -0.198499 13 1 0 0.824554 1.277298 1.317258 14 6 0 0.975266 -1.207423 0.257050 15 1 0 0.820353 -1.278519 1.317702 16 1 0 1.297788 -2.127778 -0.197398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909167 4.0342647 2.4719063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7672487599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322317 A.U. after 12 cycles Convg = 0.7457D-08 -V/T = 2.0017 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 0.000029143 -0.000099486 0.000018840 2 1 0.000003208 0.000039468 0.000003530 3 6 -0.000014196 -0.000103360 0.000101513 4 1 0.000005744 0.000008864 -0.000052029 5 1 0.000013188 0.000068076 0.000019442 6 6 -0.000032239 0.000127971 0.000034275 7 1 -0.000022365 0.000015515 0.000001576 8 1 0.000000079 -0.000013074 -0.000039168 9 6 0.000017937 0.000037645 -0.000032162 10 1 -0.000000053 -0.000032461 0.000005281 11 6 -0.000049089 0.000092170 -0.000101885 12 1 0.000001396 0.000004955 0.000060751 13 1 0.000057236 -0.000040502 0.000009799 14 6 -0.000031072 -0.000094258 -0.000108559 15 1 -0.000009971 -0.000013265 0.000013706 16 1 0.000031055 0.000001741 0.000065090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127971 RMS 0.000050845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070757 RMS 0.000028487 Search for a saddle point. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04590 0.01109 0.01225 0.01448 0.01578 Eigenvalues --- 0.01745 0.02086 0.02198 0.02275 0.02466 Eigenvalues --- 0.02519 0.03127 0.03230 0.03635 0.04279 Eigenvalues --- 0.05613 0.08931 0.09359 0.09927 0.11388 Eigenvalues --- 0.11974 0.12156 0.12348 0.12890 0.15304 Eigenvalues --- 0.15772 0.18893 0.21160 0.30067 0.36345 Eigenvalues --- 0.36569 0.37729 0.38022 0.38294 0.38984 Eigenvalues --- 0.39016 0.39172 0.39471 0.40284 0.46785 Eigenvalues --- 0.48848 0.499491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R17 R22 R19 R10 1 0.38564 -0.36566 -0.25930 -0.23803 0.23274 R12 D9 D16 D11 D3 1 0.22060 0.19283 0.18746 0.18703 0.18403 RFO step: Lambda0=2.422295554D-07 Lambda=-4.62390861D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037089 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00004 0.00004 2.03307 R2 2.62562 0.00000 0.00000 -0.00027 -0.00027 2.62535 R3 2.62528 -0.00007 0.00000 0.00017 0.00017 2.62544 R4 5.24808 -0.00003 0.00000 -0.00015 -0.00015 5.24793 R5 5.24634 0.00001 0.00000 0.00070 0.00070 5.24704 R6 2.03328 0.00003 0.00000 0.00006 0.00006 2.03335 R7 2.03002 -0.00002 0.00000 -0.00002 -0.00002 2.03000 R8 5.05779 -0.00005 0.00000 0.00050 0.00050 5.05829 R9 3.81669 -0.00004 0.00000 0.00114 0.00114 3.81783 R10 4.64273 -0.00003 0.00000 0.00039 0.00039 4.64312 R11 4.51950 0.00005 0.00000 0.00096 0.00096 4.52046 R12 4.64261 -0.00001 0.00000 0.00073 0.00073 4.64334 R13 5.24622 0.00002 0.00000 0.00127 0.00127 5.24749 R14 4.51863 0.00005 0.00000 0.00139 0.00139 4.52003 R15 2.03001 -0.00002 0.00000 -0.00001 -0.00001 2.03001 R16 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 R17 3.81824 0.00003 0.00000 -0.00073 -0.00073 3.81751 R18 4.52035 0.00002 0.00000 0.00043 0.00043 4.52079 R19 4.64361 0.00002 0.00000 -0.00090 -0.00090 4.64271 R20 5.24642 0.00000 0.00000 0.00059 0.00059 5.24701 R21 4.52031 0.00003 0.00000 0.00064 0.00064 4.52095 R22 4.64371 0.00000 0.00000 -0.00110 -0.00110 4.64261 R23 2.03302 0.00001 0.00000 0.00005 0.00005 2.03307 R24 2.62558 0.00001 0.00000 -0.00024 -0.00024 2.62535 R25 2.62514 -0.00002 0.00000 0.00028 0.00028 2.62542 R26 2.03329 0.00004 0.00000 0.00006 0.00006 2.03336 R27 2.03010 -0.00004 0.00000 -0.00007 -0.00007 2.03003 R28 2.03006 -0.00003 0.00000 -0.00004 -0.00004 2.03002 R29 2.03319 0.00004 0.00000 0.00011 0.00011 2.03329 A1 2.06280 -0.00001 0.00000 0.00004 0.00004 2.06284 A2 2.06284 -0.00001 0.00000 -0.00005 -0.00005 2.06279 A3 2.10291 0.00003 0.00000 0.00024 0.00024 2.10315 A4 2.07739 -0.00006 0.00000 -0.00030 -0.00030 2.07709 A5 2.07455 -0.00001 0.00000 0.00022 0.00022 2.07477 A6 1.98614 0.00005 0.00000 0.00035 0.00035 1.98649 A7 2.07489 -0.00001 0.00000 -0.00020 -0.00020 2.07469 A8 2.07728 -0.00001 0.00000 -0.00022 -0.00022 2.07707 A9 1.98628 0.00003 0.00000 0.00017 0.00017 1.98645 A10 2.06280 -0.00001 0.00000 0.00006 0.00006 2.06286 A11 2.06291 0.00000 0.00000 -0.00011 -0.00011 2.06280 A12 2.10295 0.00001 0.00000 0.00019 0.00019 2.10314 A13 2.07719 -0.00005 0.00000 -0.00009 -0.00009 2.07710 A14 2.07490 -0.00004 0.00000 -0.00020 -0.00020 2.07470 A15 1.98587 0.00006 0.00000 0.00063 0.00063 1.98650 A16 2.07471 0.00001 0.00000 0.00003 0.00003 2.07474 A17 2.07745 -0.00002 0.00000 -0.00035 -0.00035 2.07710 A18 1.98630 0.00003 0.00000 0.00014 0.00014 1.98643 D1 -0.31679 0.00001 0.00000 0.00123 0.00123 -0.31556 D2 -2.87169 0.00002 0.00000 0.00064 0.00064 -2.87106 D3 -3.10315 -0.00001 0.00000 0.00053 0.00053 -3.10262 D4 0.62513 0.00000 0.00000 -0.00007 -0.00007 0.62507 D5 2.87188 -0.00001 0.00000 -0.00099 -0.00099 2.87089 D6 0.31627 -0.00003 0.00000 -0.00059 -0.00059 0.31568 D7 -0.62495 0.00001 0.00000 -0.00027 -0.00027 -0.62522 D8 3.10262 -0.00001 0.00000 0.00013 0.00013 3.10275 D9 -0.31650 0.00000 0.00000 0.00100 0.00100 -0.31550 D10 -2.87107 0.00002 0.00000 0.00017 0.00017 -2.87091 D11 -3.10319 0.00000 0.00000 0.00060 0.00060 -3.10260 D12 0.62542 0.00002 0.00000 -0.00024 -0.00024 0.62518 D13 2.87201 0.00000 0.00000 -0.00089 -0.00089 2.87111 D14 0.31639 -0.00004 0.00000 -0.00060 -0.00060 0.31578 D15 -0.62452 0.00000 0.00000 -0.00045 -0.00045 -0.62496 D16 3.10305 -0.00004 0.00000 -0.00016 -0.00016 3.10289 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.100749D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.7772 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7762 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,9) 2.6765 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0197 -DE/DX = 0.0 ! ! R10 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3916 -DE/DX = 0.0001 ! ! R12 R(4,11) 2.4568 -DE/DX = 0.0 ! ! R13 R(5,9) 2.7762 -DE/DX = 0.0 ! ! R14 R(5,11) 2.3912 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,8) 1.076 -DE/DX = 0.0 ! ! R17 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R18 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R19 R(6,16) 2.4573 -DE/DX = 0.0 ! ! R20 R(7,9) 2.7763 -DE/DX = 0.0 ! ! R21 R(7,14) 2.392 -DE/DX = 0.0 ! ! R22 R(8,14) 2.4573 -DE/DX = 0.0 ! ! R23 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R24 R(9,11) 1.3894 -DE/DX = 0.0 ! ! R25 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R26 R(11,12) 1.076 -DE/DX = 0.0 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1921 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.488 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0258 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 118.8632 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.7975 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8827 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0195 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8053 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1894 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1959 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4903 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.014 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.883 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.7819 -DE/DX = 0.0001 ! ! A16 A(9,14,15) 118.8721 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.029 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8063 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1508 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.536 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7974 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8174 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.5468 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1208 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.807 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.767 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.1343 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5004 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7997 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8342 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.5538 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.1276 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.7821 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089734 2.513247 -0.357244 2 1 0 0.090465 2.839559 -1.382401 3 6 0 -1.123374 2.151771 0.215634 4 1 0 -2.037709 2.475504 -0.250084 5 1 0 -1.187480 2.067967 1.284679 6 6 0 1.287542 2.073971 0.192548 7 1 0 1.366770 1.985271 1.260181 8 1 0 2.211729 2.337978 -0.291084 9 6 0 0.006642 -0.268940 0.379074 10 1 0 0.006230 -0.595208 1.404236 11 6 0 -1.191483 0.170458 -0.170340 12 1 0 -2.115463 -0.093704 0.313600 13 1 0 -1.271366 0.258416 -1.238031 14 6 0 1.219349 0.092009 -0.194364 15 1 0 1.283001 0.176058 -1.263439 16 1 0 2.133811 -0.231663 0.271032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389419 2.121361 0.000000 4 H 2.130474 2.437991 1.075967 0.000000 5 H 2.127313 3.056438 1.074239 1.801242 0.000000 6 C 1.389237 2.121222 2.412281 3.378526 2.705276 7 H 2.127356 3.056469 2.705479 3.756555 2.555706 8 H 2.130249 2.437687 3.378512 4.251860 3.756402 9 C 2.879173 3.573876 2.676470 3.479537 2.776181 10 H 3.573833 4.423807 3.199168 4.042738 2.920914 11 C 2.676773 3.199466 2.019707 2.456765 2.391158 12 H 3.479816 4.043089 2.456826 2.631466 2.544989 13 H 2.777165 2.921939 2.391618 2.545348 3.105733 14 C 2.676744 3.199194 3.146279 4.036407 3.447435 15 H 2.776244 2.920708 3.446990 4.164307 4.021878 16 H 3.479585 4.042463 4.036468 5.000189 4.164943 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075975 1.801327 0.000000 9 C 2.676701 2.776287 3.479589 0.000000 10 H 3.199135 2.920736 4.042514 1.075829 0.000000 11 C 3.146524 3.447405 4.036654 1.389400 2.121332 12 H 4.036571 4.164625 5.000331 2.130335 2.437740 13 H 3.448305 4.022792 4.165722 2.127543 3.056550 14 C 2.020526 2.392045 2.457346 1.389163 2.121191 15 H 2.392069 3.106273 2.545959 2.127196 3.056384 16 H 2.457291 2.545892 2.631558 2.130237 2.437810 11 12 13 14 15 11 C 0.000000 12 H 1.075973 0.000000 13 H 1.074282 1.801124 0.000000 14 C 2.412229 3.378386 2.705660 0.000000 15 H 2.705175 3.756246 2.555821 1.074261 0.000000 16 H 3.378475 4.251726 3.756685 1.075917 1.801309 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 -1.412644 0.001882 0.277593 2 1 0 -1.804262 0.002294 1.279622 3 6 0 -0.974932 1.207537 -0.256534 4 1 0 -1.297540 2.127764 0.198230 5 1 0 -0.820250 1.279094 -1.317167 6 6 0 -0.978772 -1.204741 -0.257003 7 1 0 -0.824052 -1.276608 -1.317608 8 1 0 -1.303933 -2.124091 0.197736 9 6 0 1.412475 -0.002146 -0.277674 10 1 0 1.804039 -0.002873 -1.279714 11 6 0 0.978517 1.204803 0.256541 12 1 0 1.303845 2.123944 -0.198499 13 1 0 0.824554 1.277298 1.317258 14 6 0 0.975266 -1.207423 0.257050 15 1 0 0.820353 -1.278519 1.317702 16 1 0 1.297788 -2.127778 -0.197398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909167 4.0342647 2.4719063 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10057 -1.03224 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76465 -0.74769 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47906 -0.33717 -0.28105 Alpha virt. eigenvalues -- 0.14406 0.20686 0.28007 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34113 0.37760 0.38017 Alpha virt. eigenvalues -- 0.38452 0.38826 0.41864 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.87997 0.88840 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98266 1.06950 1.07131 Alpha virt. eigenvalues -- 1.07495 1.09162 1.12124 1.14711 1.20021 Alpha virt. eigenvalues -- 1.26124 1.28946 1.29570 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40635 1.41963 1.43383 Alpha virt. eigenvalues -- 1.45981 1.48866 1.61254 1.62729 1.67661 Alpha virt. eigenvalues -- 1.77698 1.95860 2.00061 2.28233 2.30825 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303624 0.407676 0.438256 -0.044422 -0.049725 0.438712 2 H 0.407676 0.468763 -0.042380 -0.002375 0.002275 -0.042384 3 C 0.438256 -0.042380 5.373354 0.387639 0.397060 -0.112877 4 H -0.044422 -0.002375 0.387639 0.471733 -0.024093 0.003384 5 H -0.049725 0.002275 0.397060 -0.024093 0.474484 0.000554 6 C 0.438712 -0.042384 -0.112877 0.003384 0.000554 5.373222 7 H -0.049713 0.002274 0.000550 -0.000042 0.001856 0.397084 8 H -0.044464 -0.002378 0.003386 -0.000062 -0.000042 0.387642 9 C -0.052645 0.000010 -0.055892 0.001085 -0.006397 -0.055815 10 H 0.000011 0.000004 0.000219 -0.000016 0.000399 0.000214 11 C -0.055839 0.000217 0.093578 -0.010575 -0.021083 -0.018439 12 H 0.001085 -0.000016 -0.010571 -0.000291 -0.000567 0.000187 13 H -0.006385 0.000399 -0.021053 -0.000566 0.000964 0.000461 14 C -0.055815 0.000215 -0.018445 0.000187 0.000462 0.092980 15 H -0.006400 0.000399 0.000462 -0.000011 -0.000005 -0.021009 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010527 7 8 9 10 11 12 1 C -0.049713 -0.044464 -0.052645 0.000011 -0.055839 0.001085 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000550 0.003386 -0.055892 0.000219 0.093578 -0.010571 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010575 -0.000291 5 H 0.001856 -0.000042 -0.006397 0.000399 -0.021083 -0.000567 6 C 0.397084 0.387642 -0.055815 0.000214 -0.018439 0.000187 7 H 0.474398 -0.024097 -0.006402 0.000400 0.000461 -0.000011 8 H -0.024097 0.471725 0.001082 -0.000016 0.000187 0.000000 9 C -0.006402 0.001082 5.303690 0.407681 0.438283 -0.044451 10 H 0.000400 -0.000016 0.407681 0.468731 -0.042375 -0.002378 11 C 0.000461 0.000187 0.438283 -0.042375 5.373328 0.387633 12 H -0.000011 0.000000 -0.044451 -0.002378 0.387633 0.471807 13 H -0.000005 -0.000011 -0.049682 0.002273 0.397051 -0.024114 14 C -0.021012 -0.010523 0.438673 -0.042382 -0.112891 0.003386 15 H 0.000961 -0.000564 -0.049741 0.002275 0.000549 -0.000042 16 H -0.000564 -0.000292 -0.044456 -0.002376 0.003385 -0.000062 13 14 15 16 1 C -0.006385 -0.055815 -0.006400 0.001082 2 H 0.000399 0.000215 0.000399 -0.000016 3 C -0.021053 -0.018445 0.000462 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000461 0.092980 -0.021009 -0.010527 7 H -0.000005 -0.021012 0.000961 -0.000564 8 H -0.000011 -0.010523 -0.000564 -0.000292 9 C -0.049682 0.438673 -0.049741 -0.044456 10 H 0.002273 -0.042382 0.002275 -0.002376 11 C 0.397051 -0.112891 0.000549 0.003385 12 H -0.024114 0.003386 -0.000042 -0.000062 13 H 0.474459 0.000550 0.001855 -0.000042 14 C 0.000550 5.373263 0.397096 0.387652 15 H 0.001855 0.397096 0.474411 -0.024093 16 H -0.000042 0.387652 -0.024093 0.471690 Mulliken atomic charges: 1 1 C -0.225038 2 H 0.207316 3 C -0.433471 4 H 0.218426 5 H 0.223868 6 C -0.433389 7 H 0.223863 8 H 0.218427 9 C -0.225023 10 H 0.207337 11 C -0.433469 12 H 0.218405 13 H 0.223846 14 C -0.433398 15 H 0.223856 16 H 0.218444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008822 6 C 0.008900 9 C -0.017686 11 C 0.008783 14 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0006 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6393 ZZ= -36.8789 XY= 0.0130 XZ= -2.0270 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3259 ZZ= 2.0863 XY= 0.0130 XZ= -2.0270 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= -0.0065 ZZZ= 0.0002 XYY= 0.0009 XXY= -0.0001 XXZ= 0.0016 XZZ= 0.0019 YZZ= -0.0004 YYZ= 0.0013 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5980 YYYY= -308.1760 ZZZZ= -86.4992 XXXY= 0.0882 XXXZ= -13.2359 YYYX= 0.0236 YYYZ= 0.0204 ZZZX= -2.6639 ZZZY= 0.0073 XXYY= -111.4632 XXZZ= -73.4644 YYZZ= -68.8312 XXYZ= 0.0086 YYXZ= -4.0206 ZZXY= 0.0060 N-N= 2.317672487599D+02 E-N=-1.001875094053D+03 KE= 2.312269646733D+02 1|1|UNPC-CH-LAPTOP-16|FTS|RHF|3-21G|C6H10|SL307|10-Dec-2009|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,0.0897339433,2.5132472403,-0.3572439189|H,0.0904646557,2.8395 589507,-1.3824010711|C,-1.1233737872,2.1517708682,0.2156343726|H,-2.03 77085614,2.475503626,-0.2500839568|H,-1.187479507,2.0679668054,1.28467 94619|C,1.287541645,2.0739709264,0.1925482347|H,1.366770338,1.98527148 9,1.2601814031|H,2.2117288369,2.337977927,-0.291083708|C,0.0066422339, -0.2689399476,0.3790743741|H,0.006229594,-0.5952083375,1.4042361589|C, -1.1914834693,0.170457763,-0.1703398977|H,-2.1154633643,-0.0937035575, 0.3136004901|H,-1.2713662315,0.2584158643,-1.2380305666|C,1.2193493696 ,0.0920087631,-0.1943643028|H,1.2830011354,0.176057654,-1.2634386447|H ,2.1338110289,-0.2316627549,0.2710321411||Version=IA32W-G09RevA.02|Sta te=1-A|HF=-231.6193223|RMSD=7.457e-009|RMSF=5.084e-005|Dipole=0.000244 3,-0.0002906,0.0000101|Quadrupole=2.4649895,-4.1870007,1.7220112,-0.22 67486,-0.0435879,-1.1347614|PG=C01 [X(C6H10)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 12:46:14 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part B.chk Charge = 0 Multiplicity = 1 C,0,0.0897339433,2.5132472403,-0.3572439189 H,0,0.0904646557,2.8395589507,-1.3824010711 C,0,-1.1233737872,2.1517708682,0.2156343726 H,0,-2.0377085614,2.475503626,-0.2500839568 H,0,-1.187479507,2.0679668054,1.2846794619 C,0,1.287541645,2.0739709264,0.1925482347 H,0,1.366770338,1.985271489,1.2601814031 H,0,2.2117288369,2.337977927,-0.291083708 C,0,0.0066422339,-0.2689399476,0.3790743741 H,0,0.006229594,-0.5952083375,1.4042361589 C,0,-1.1914834693,0.170457763,-0.1703398977 H,0,-2.1154633643,-0.0937035575,0.3136004901 H,0,-1.2713662315,0.2584158643,-1.2380305666 C,0,1.2193493696,0.0920087631,-0.1943643028 H,0,1.2830011354,0.176057654,-1.2634386447 H,0,2.1338110289,-0.2316627549,0.2710321411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7772 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7762 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.6765 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0197 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.4568 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.3916 calculate D2E/DX2 analytically ! ! R12 R(4,11) 2.4568 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.7762 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.3912 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R18 R(6,15) 2.3921 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.4573 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.7763 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.392 calculate D2E/DX2 analytically ! ! R22 R(8,14) 2.4573 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R25 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1899 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1921 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.488 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0258 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8632 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.7975 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8827 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0195 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8053 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1894 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1959 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4903 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.014 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.883 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.7819 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.8721 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.029 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8063 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1508 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.536 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7974 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8174 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 164.5468 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 18.1208 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -35.807 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 177.767 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.1343 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.5004 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.7997 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.8342 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 164.5538 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 18.1276 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -35.7821 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 177.7917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089734 2.513247 -0.357244 2 1 0 0.090465 2.839559 -1.382401 3 6 0 -1.123374 2.151771 0.215634 4 1 0 -2.037709 2.475504 -0.250084 5 1 0 -1.187480 2.067967 1.284679 6 6 0 1.287542 2.073971 0.192548 7 1 0 1.366770 1.985271 1.260181 8 1 0 2.211729 2.337978 -0.291084 9 6 0 0.006642 -0.268940 0.379074 10 1 0 0.006230 -0.595208 1.404236 11 6 0 -1.191483 0.170458 -0.170340 12 1 0 -2.115463 -0.093704 0.313600 13 1 0 -1.271366 0.258416 -1.238031 14 6 0 1.219349 0.092009 -0.194364 15 1 0 1.283001 0.176058 -1.263439 16 1 0 2.133811 -0.231663 0.271032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389419 2.121361 0.000000 4 H 2.130474 2.437991 1.075967 0.000000 5 H 2.127313 3.056438 1.074239 1.801242 0.000000 6 C 1.389237 2.121222 2.412281 3.378526 2.705276 7 H 2.127356 3.056469 2.705479 3.756555 2.555706 8 H 2.130249 2.437687 3.378512 4.251860 3.756402 9 C 2.879173 3.573876 2.676470 3.479537 2.776181 10 H 3.573833 4.423807 3.199168 4.042738 2.920914 11 C 2.676773 3.199466 2.019707 2.456765 2.391158 12 H 3.479816 4.043089 2.456826 2.631466 2.544989 13 H 2.777165 2.921939 2.391618 2.545348 3.105733 14 C 2.676744 3.199194 3.146279 4.036407 3.447435 15 H 2.776244 2.920708 3.446990 4.164307 4.021878 16 H 3.479585 4.042463 4.036468 5.000189 4.164943 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075975 1.801327 0.000000 9 C 2.676701 2.776287 3.479589 0.000000 10 H 3.199135 2.920736 4.042514 1.075829 0.000000 11 C 3.146524 3.447405 4.036654 1.389400 2.121332 12 H 4.036571 4.164625 5.000331 2.130335 2.437740 13 H 3.448305 4.022792 4.165722 2.127543 3.056550 14 C 2.020526 2.392045 2.457346 1.389163 2.121191 15 H 2.392069 3.106273 2.545959 2.127196 3.056384 16 H 2.457291 2.545892 2.631558 2.130237 2.437810 11 12 13 14 15 11 C 0.000000 12 H 1.075973 0.000000 13 H 1.074282 1.801124 0.000000 14 C 2.412229 3.378386 2.705660 0.000000 15 H 2.705175 3.756246 2.555821 1.074261 0.000000 16 H 3.378475 4.251726 3.756685 1.075917 1.801309 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 -1.412644 0.001882 0.277593 2 1 0 -1.804262 0.002294 1.279622 3 6 0 -0.974932 1.207537 -0.256534 4 1 0 -1.297540 2.127764 0.198230 5 1 0 -0.820250 1.279094 -1.317167 6 6 0 -0.978772 -1.204741 -0.257003 7 1 0 -0.824052 -1.276608 -1.317608 8 1 0 -1.303933 -2.124091 0.197736 9 6 0 1.412475 -0.002146 -0.277674 10 1 0 1.804039 -0.002873 -1.279714 11 6 0 0.978517 1.204803 0.256541 12 1 0 1.303845 2.123944 -0.198499 13 1 0 0.824554 1.277298 1.317258 14 6 0 0.975266 -1.207423 0.257050 15 1 0 0.820353 -1.278519 1.317702 16 1 0 1.297788 -2.127778 -0.197398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909167 4.0342647 2.4719063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7672487599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rd year\Comp labs\Module 3\Cop e\Chair & boat\part B.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322317 A.U. after 1 cycles Convg = 0.1949D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.09D-08 6.84D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-09 1.71D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-10 3.79D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.84D-12 5.49D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.71D-14 8.40D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10057 -1.03224 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76465 -0.74769 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47906 -0.33717 -0.28105 Alpha virt. eigenvalues -- 0.14406 0.20686 0.28007 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33093 0.34113 0.37760 0.38017 Alpha virt. eigenvalues -- 0.38452 0.38826 0.41864 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.87997 0.88840 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97948 0.98266 1.06950 1.07131 Alpha virt. eigenvalues -- 1.07495 1.09162 1.12124 1.14711 1.20021 Alpha virt. eigenvalues -- 1.26124 1.28946 1.29570 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40635 1.41963 1.43383 Alpha virt. eigenvalues -- 1.45981 1.48866 1.61254 1.62729 1.67661 Alpha virt. eigenvalues -- 1.77698 1.95860 2.00061 2.28233 2.30825 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303624 0.407676 0.438256 -0.044422 -0.049725 0.438712 2 H 0.407676 0.468763 -0.042380 -0.002375 0.002275 -0.042384 3 C 0.438256 -0.042380 5.373354 0.387639 0.397060 -0.112877 4 H -0.044422 -0.002375 0.387639 0.471733 -0.024093 0.003384 5 H -0.049725 0.002275 0.397060 -0.024093 0.474484 0.000554 6 C 0.438712 -0.042384 -0.112877 0.003384 0.000554 5.373222 7 H -0.049713 0.002274 0.000550 -0.000042 0.001856 0.397084 8 H -0.044464 -0.002378 0.003386 -0.000062 -0.000042 0.387642 9 C -0.052645 0.000010 -0.055892 0.001085 -0.006397 -0.055815 10 H 0.000011 0.000004 0.000219 -0.000016 0.000399 0.000214 11 C -0.055839 0.000217 0.093578 -0.010575 -0.021083 -0.018439 12 H 0.001085 -0.000016 -0.010571 -0.000291 -0.000567 0.000187 13 H -0.006385 0.000399 -0.021053 -0.000566 0.000964 0.000461 14 C -0.055815 0.000215 -0.018445 0.000187 0.000462 0.092980 15 H -0.006400 0.000399 0.000462 -0.000011 -0.000005 -0.021009 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010527 7 8 9 10 11 12 1 C -0.049713 -0.044464 -0.052645 0.000011 -0.055839 0.001085 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000550 0.003386 -0.055892 0.000219 0.093578 -0.010571 4 H -0.000042 -0.000062 0.001085 -0.000016 -0.010575 -0.000291 5 H 0.001856 -0.000042 -0.006397 0.000399 -0.021083 -0.000567 6 C 0.397084 0.387642 -0.055815 0.000214 -0.018439 0.000187 7 H 0.474398 -0.024097 -0.006402 0.000400 0.000461 -0.000011 8 H -0.024097 0.471725 0.001082 -0.000016 0.000187 0.000000 9 C -0.006402 0.001082 5.303690 0.407681 0.438283 -0.044451 10 H 0.000400 -0.000016 0.407681 0.468731 -0.042375 -0.002378 11 C 0.000461 0.000187 0.438283 -0.042375 5.373328 0.387633 12 H -0.000011 0.000000 -0.044451 -0.002378 0.387633 0.471807 13 H -0.000005 -0.000011 -0.049682 0.002273 0.397051 -0.024114 14 C -0.021012 -0.010523 0.438673 -0.042382 -0.112891 0.003386 15 H 0.000961 -0.000564 -0.049741 0.002275 0.000549 -0.000042 16 H -0.000564 -0.000292 -0.044456 -0.002376 0.003385 -0.000062 13 14 15 16 1 C -0.006385 -0.055815 -0.006400 0.001082 2 H 0.000399 0.000215 0.000399 -0.000016 3 C -0.021053 -0.018445 0.000462 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000461 0.092980 -0.021009 -0.010527 7 H -0.000005 -0.021012 0.000961 -0.000564 8 H -0.000011 -0.010523 -0.000564 -0.000292 9 C -0.049682 0.438673 -0.049741 -0.044456 10 H 0.002273 -0.042382 0.002275 -0.002376 11 C 0.397051 -0.112891 0.000549 0.003385 12 H -0.024114 0.003386 -0.000042 -0.000062 13 H 0.474459 0.000550 0.001855 -0.000042 14 C 0.000550 5.373263 0.397096 0.387652 15 H 0.001855 0.397096 0.474411 -0.024093 16 H -0.000042 0.387652 -0.024093 0.471690 Mulliken atomic charges: 1 1 C -0.225038 2 H 0.207316 3 C -0.433472 4 H 0.218426 5 H 0.223868 6 C -0.433389 7 H 0.223863 8 H 0.218427 9 C -0.225023 10 H 0.207337 11 C -0.433469 12 H 0.218405 13 H 0.223846 14 C -0.433398 15 H 0.223856 16 H 0.218444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008822 6 C 0.008900 9 C -0.017686 11 C 0.008783 14 C 0.008903 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212534 2 H 0.027498 3 C 0.084214 4 H 0.018015 5 H -0.009772 6 C 0.084226 7 H -0.009717 8 H 0.018119 9 C -0.212462 10 H 0.027497 11 C 0.084214 12 H 0.017953 13 H -0.009772 14 C 0.084071 15 H -0.009709 16 H 0.018159 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185036 2 H 0.000000 3 C 0.092457 4 H 0.000000 5 H 0.000000 6 C 0.092628 7 H 0.000000 8 H 0.000000 9 C -0.184965 10 H 0.000000 11 C 0.092395 12 H 0.000000 13 H 0.000000 14 C 0.092522 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0006 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6393 ZZ= -36.8789 XY= 0.0130 XZ= -2.0270 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3259 ZZ= 2.0863 XY= 0.0130 XZ= -2.0270 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= -0.0065 ZZZ= 0.0002 XYY= 0.0009 XXY= -0.0001 XXZ= 0.0016 XZZ= 0.0019 YZZ= -0.0004 YYZ= 0.0013 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5980 YYYY= -308.1760 ZZZZ= -86.4992 XXXY= 0.0882 XXXZ= -13.2359 YYYX= 0.0236 YYYZ= 0.0204 ZZZX= -2.6639 ZZZY= 0.0073 XXYY= -111.4632 XXZZ= -73.4644 YYZZ= -68.8312 XXYZ= 0.0086 YYXZ= -4.0206 ZZXY= 0.0060 N-N= 2.317672487599D+02 E-N=-1.001875094158D+03 KE= 2.312269647148D+02 Exact polarizability: 64.166 0.014 70.934 -5.812 0.010 49.758 Approx polarizability: 63.886 0.011 69.181 -7.409 0.012 45.872 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 --- -818.0526 -4.6385 -3.7619 -0.0008 -0.0007 0.0005 Low frequencies --- 3.4782 209.5356 396.1328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0556431 2.5567520 0.4536641 Diagonal vibrational hyperpolarizability: 0.0158182 0.1069724 -0.0082961 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 -- -818.0526 209.5355 396.1328 Red. masses -- 9.8858 2.2185 6.7601 Frc consts -- 3.8978 0.0574 0.6250 IR Inten -- 5.8948 1.5713 0.0000 Raman Activ -- 0.0012 0.0000 16.8498 Depolar (P) -- 0.2696 0.5841 0.3850 Depolar (U) -- 0.4246 0.7375 0.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.24 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.15 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.04 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.04 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2435 422.0446 497.0754 Red. masses -- 4.3754 1.9980 1.8035 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0012 6.3352 0.0000 Raman Activ -- 17.2002 0.0019 3.8714 Depolar (P) -- 0.7500 0.7452 0.5426 Depolar (U) -- 0.8571 0.8540 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.01 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.26 0.22 0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.03 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.03 -0.28 7 8 9 A A A Frequencies -- 528.1325 574.9575 876.0811 Red. masses -- 1.5771 2.6382 1.6035 Frc consts -- 0.2592 0.5138 0.7251 IR Inten -- 1.2897 0.0000 172.1182 Raman Activ -- 0.0000 36.2558 0.0019 Depolar (P) -- 0.7278 0.7495 0.7314 Depolar (U) -- 0.8425 0.8568 0.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.5976 905.2195 909.6116 Red. masses -- 1.3912 1.1815 1.1449 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0338 30.2693 0.0015 Raman Activ -- 9.7447 0.0002 0.7447 Depolar (P) -- 0.7216 0.4125 0.7500 Depolar (U) -- 0.8383 0.5841 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.19 0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.30 -0.02 -0.15 0.42 -0.02 0.17 0.21 0.11 0.26 13 1 0.13 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.30 0.02 -0.16 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1433 1086.9765 1097.0337 Red. masses -- 1.2975 1.9472 1.2736 Frc consts -- 0.7940 1.3555 0.9031 IR Inten -- 3.4340 0.0000 38.3421 Raman Activ -- 0.0000 36.5496 0.0000 Depolar (P) -- 0.3982 0.1282 0.3274 Depolar (U) -- 0.5696 0.2273 0.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.23 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.24 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3534 1135.2682 1137.4417 Red. masses -- 1.0523 1.7026 1.0263 Frc consts -- 0.7602 1.2929 0.7823 IR Inten -- 0.0002 4.3047 2.7751 Raman Activ -- 3.5712 0.0000 0.0000 Depolar (P) -- 0.7500 0.2345 0.1503 Depolar (U) -- 0.8571 0.3799 0.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.10 -0.24 -0.12 0.05 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.27 0.10 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.10 -0.24 -0.12 0.05 19 20 21 A A A Frequencies -- 1164.9250 1222.1915 1247.5247 Red. masses -- 1.2576 1.1708 1.2330 Frc consts -- 1.0055 1.0304 1.1306 IR Inten -- 0.0001 0.0000 0.0009 Raman Activ -- 21.0010 12.6554 7.7008 Depolar (P) -- 0.6651 0.0870 0.7500 Depolar (U) -- 0.7989 0.1601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.06 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.02 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.35 -0.07 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.06 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.34 0.05 0.05 16 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.3579 1367.7255 1391.4822 Red. masses -- 1.3418 1.4595 1.8722 Frc consts -- 1.2698 1.6086 2.1358 IR Inten -- 6.2279 2.9345 0.0002 Raman Activ -- 0.0011 0.0003 23.9254 Depolar (P) -- 0.7472 0.5591 0.2111 Depolar (U) -- 0.8553 0.7172 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.24 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.24 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.7423 1414.3585 1575.1156 Red. masses -- 1.3663 1.9617 1.4012 Frc consts -- 1.6044 2.3121 2.0483 IR Inten -- 0.0013 1.1632 4.8962 Raman Activ -- 26.0804 0.0307 0.0001 Depolar (P) -- 0.7500 0.7493 0.1034 Depolar (U) -- 0.8571 0.8567 0.1874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.01 -0.03 0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.08 0.21 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.18 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.03 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 12 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.08 -0.21 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9451 1677.7558 1679.5453 Red. masses -- 1.2448 1.4312 1.2229 Frc consts -- 1.8915 2.3737 2.0325 IR Inten -- 0.0000 0.2023 11.5459 Raman Activ -- 18.3100 0.0028 0.0129 Depolar (P) -- 0.7500 0.7267 0.7467 Depolar (U) -- 0.8571 0.8417 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.30 -0.07 -0.15 0.33 5 1 -0.08 0.26 0.01 -0.11 0.35 0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.02 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.01 0.11 0.33 -0.03 0.08 0.34 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.28 -0.07 0.16 0.33 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.31 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.05 -0.03 15 1 0.08 -0.26 -0.01 -0.11 0.34 0.03 0.07 -0.31 -0.04 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.7715 1731.9182 3299.4174 Red. masses -- 1.2184 2.5126 1.0603 Frc consts -- 2.0279 4.4405 6.8009 IR Inten -- 0.0078 0.0000 18.5508 Raman Activ -- 18.7325 3.3127 1.5589 Depolar (P) -- 0.7471 0.7500 0.7493 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 -0.05 0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 4 1 0.05 0.15 -0.32 -0.03 -0.02 0.22 -0.13 0.37 0.19 5 1 -0.07 0.31 0.04 0.04 -0.32 -0.06 0.05 0.01 -0.31 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.02 0.01 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.20 8 1 0.05 -0.15 -0.32 0.03 -0.02 -0.22 -0.09 -0.26 0.14 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.13 -0.37 0.19 13 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.31 14 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 0.08 -0.34 -0.05 -0.04 0.32 0.06 0.03 0.01 -0.19 16 1 -0.06 -0.15 0.34 0.03 0.02 -0.22 -0.09 0.25 0.13 34 35 36 A A A Frequencies -- 3299.8866 3304.2291 3306.2227 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7937 6.8400 6.8082 IR Inten -- 0.6033 0.0596 41.9552 Raman Activ -- 46.9457 148.8154 0.1649 Depolar (P) -- 0.7487 0.2674 0.3469 Depolar (U) -- 0.8563 0.4219 0.5151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 -0.05 -0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.09 -0.25 -0.13 0.11 -0.31 -0.16 -0.11 0.30 0.16 5 1 -0.04 -0.01 0.27 -0.04 -0.01 0.25 0.05 0.01 -0.33 6 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.02 -0.37 -0.04 0.01 0.21 -0.06 0.02 0.34 8 1 -0.13 -0.38 0.20 0.10 0.27 -0.14 0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 -0.04 0.14 0.00 -0.36 0.01 0.00 -0.02 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.09 0.26 -0.14 -0.11 -0.30 0.16 0.10 0.29 -0.15 13 1 -0.05 0.01 0.28 0.04 -0.01 -0.24 -0.05 0.01 0.33 14 6 0.00 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.02 -0.36 0.04 0.01 -0.23 0.06 0.02 -0.35 16 1 -0.12 0.36 0.19 -0.10 0.29 0.15 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3317.0158 3319.5803 3372.5045 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0515 7.0358 7.4693 IR Inten -- 26.4827 0.0004 6.3696 Raman Activ -- 0.0028 319.6233 0.0687 Depolar (P) -- 0.2034 0.1422 0.6578 Depolar (U) -- 0.3380 0.2490 0.7936 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.35 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 -0.01 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.15 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.35 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1209 3378.5092 3383.0102 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4933 7.4896 7.4996 IR Inten -- 0.0117 0.0200 43.2512 Raman Activ -- 122.4888 96.1435 0.0580 Depolar (P) -- 0.6467 0.7368 0.7485 Depolar (U) -- 0.7855 0.8485 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.06 0.00 0.15 0.02 0.00 -0.05 -0.06 0.00 0.16 3 6 0.01 -0.01 -0.02 -0.02 0.03 0.05 0.01 -0.02 -0.04 4 1 -0.06 0.18 0.09 0.12 -0.36 -0.17 -0.09 0.27 0.13 5 1 -0.04 -0.02 0.21 0.07 0.03 -0.47 -0.06 -0.03 0.36 6 6 0.02 0.03 -0.05 0.01 0.01 -0.03 0.01 0.02 -0.04 7 1 -0.07 0.03 0.44 -0.04 0.02 0.25 -0.06 0.03 0.37 8 1 -0.12 -0.36 0.17 -0.06 -0.18 0.09 -0.09 -0.27 0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.06 0.00 -0.15 -0.02 0.00 0.04 -0.06 0.00 0.16 11 6 -0.02 -0.03 0.05 -0.01 -0.01 0.03 0.01 0.02 -0.04 12 1 0.12 0.35 -0.17 0.07 0.19 -0.09 -0.09 -0.26 0.12 13 1 0.07 -0.03 -0.44 0.04 -0.02 -0.26 -0.05 0.03 0.35 14 6 -0.01 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.02 -0.04 15 1 0.04 0.02 -0.24 -0.07 -0.03 0.45 -0.06 -0.03 0.37 16 1 0.07 -0.20 -0.10 -0.12 0.35 0.17 -0.09 0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 393.11129 447.35320 730.10098 X 0.99990 0.00095 -0.01382 Y -0.00095 1.00000 0.00002 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19361 0.11863 Rotational constants (GHZ): 4.59092 4.03426 2.47191 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.3 (Joules/Mol) 95.77374 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.95 603.20 607.23 715.18 (Kelvin) 759.86 827.23 1260.48 1261.23 1302.41 1308.73 1466.32 1563.91 1578.38 1593.23 1633.40 1636.52 1676.07 1758.46 1794.91 1823.44 1967.85 2002.03 2031.18 2034.94 2266.24 2310.59 2413.91 2416.49 2418.25 2491.84 4747.12 4747.79 4754.04 4756.91 4772.44 4776.13 4852.28 4860.36 4860.92 4867.39 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.887 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811109D-57 -57.090921 -131.456704 Total V=0 0.129310D+14 13.111632 30.190649 Vib (Bot) 0.216352D-69 -69.664839 -160.409220 Vib (Bot) 1 0.948065D+00 -0.023162 -0.053332 Vib (Bot) 2 0.451211D+00 -0.345620 -0.795820 Vib (Bot) 3 0.419066D+00 -0.377717 -0.869726 Vib (Bot) 4 0.415394D+00 -0.381540 -0.878529 Vib (Bot) 5 0.331498D+00 -0.479520 -1.104135 Vib (Bot) 6 0.303346D+00 -0.518061 -1.192881 Vib (Bot) 7 0.266369D+00 -0.574516 -1.322872 Vib (V=0) 0.344917D+01 0.537714 1.238133 Vib (V=0) 1 0.157183D+01 0.196407 0.452243 Vib (V=0) 2 0.117349D+01 0.069480 0.159984 Vib (V=0) 3 0.115239D+01 0.061601 0.141841 Vib (V=0) 4 0.115004D+01 0.060713 0.139797 Vib (V=0) 5 0.109991D+01 0.041357 0.095227 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106653D+01 0.027972 0.064407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108121 11.761883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029169 -0.000099480 0.000018846 2 1 0.000003207 0.000039469 0.000003524 3 6 -0.000014205 -0.000103391 0.000101514 4 1 0.000005741 0.000008869 -0.000052032 5 1 0.000013189 0.000068081 0.000019445 6 6 -0.000032248 0.000127986 0.000034276 7 1 -0.000022367 0.000015514 0.000001575 8 1 0.000000079 -0.000013075 -0.000039171 9 6 0.000017958 0.000037649 -0.000032157 10 1 -0.000000053 -0.000032459 0.000005277 11 6 -0.000049096 0.000092185 -0.000101884 12 1 0.000001395 0.000004955 0.000060750 13 1 0.000057234 -0.000040503 0.000009797 14 6 -0.000031085 -0.000094284 -0.000108557 15 1 -0.000009971 -0.000013261 0.000013707 16 1 0.000031055 0.000001745 0.000065089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127986 RMS 0.000050849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070769 RMS 0.000028489 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05073 0.00972 0.01110 0.01400 0.01427 Eigenvalues --- 0.01693 0.02157 0.02461 0.02621 0.03311 Eigenvalues --- 0.03550 0.03611 0.04179 0.05023 0.06339 Eigenvalues --- 0.07521 0.08905 0.12360 0.12448 0.12569 Eigenvalues --- 0.12768 0.13394 0.13447 0.15587 0.17420 Eigenvalues --- 0.18269 0.20942 0.25494 0.33926 0.35895 Eigenvalues --- 0.36039 0.36728 0.37361 0.37558 0.38700 Eigenvalues --- 0.39109 0.39332 0.39895 0.41619 0.49201 Eigenvalues --- 0.50386 0.512871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R9 R19 R22 R10 1 0.40444 -0.38254 0.22145 0.21504 -0.20857 R12 D16 D8 D9 D14 1 -0.19919 -0.18459 -0.17462 -0.17453 -0.17388 Angle between quadratic step and forces= 72.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048168 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62562 0.00000 0.00000 -0.00028 -0.00028 2.62534 R3 2.62528 -0.00007 0.00000 0.00006 0.00006 2.62534 R4 5.24808 -0.00003 0.00000 -0.00055 -0.00055 5.24753 R5 5.24634 0.00001 0.00000 0.00119 0.00119 5.24753 R6 2.03328 0.00003 0.00000 0.00005 0.00005 2.03333 R7 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 R8 5.05779 -0.00005 0.00000 0.00055 0.00055 5.05834 R9 3.81669 -0.00004 0.00000 0.00137 0.00137 3.81806 R10 4.64273 -0.00003 0.00000 0.00058 0.00058 4.64331 R11 4.51950 0.00005 0.00000 0.00120 0.00120 4.52070 R12 4.64261 -0.00001 0.00000 0.00070 0.00070 4.64331 R13 5.24622 0.00002 0.00000 0.00131 0.00131 5.24753 R14 4.51863 0.00005 0.00000 0.00206 0.00206 4.52070 R15 2.03001 -0.00002 0.00000 0.00001 0.00001 2.03002 R16 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R17 3.81824 0.00003 0.00000 -0.00018 -0.00018 3.81806 R18 4.52035 0.00002 0.00000 0.00034 0.00034 4.52070 R19 4.64361 0.00002 0.00000 -0.00030 -0.00030 4.64331 R20 5.24642 0.00000 0.00000 0.00111 0.00111 5.24753 R21 4.52031 0.00003 0.00000 0.00039 0.00039 4.52070 R22 4.64371 0.00000 0.00000 -0.00040 -0.00040 4.64331 R23 2.03302 0.00001 0.00000 0.00004 0.00004 2.03306 R24 2.62558 0.00001 0.00000 -0.00025 -0.00025 2.62534 R25 2.62514 -0.00002 0.00000 0.00020 0.00020 2.62534 R26 2.03329 0.00004 0.00000 0.00004 0.00004 2.03333 R27 2.03010 -0.00004 0.00000 -0.00008 -0.00008 2.03002 R28 2.03006 -0.00003 0.00000 -0.00004 -0.00004 2.03002 R29 2.03319 0.00004 0.00000 0.00014 0.00014 2.03333 A1 2.06280 -0.00001 0.00000 0.00003 0.00003 2.06283 A2 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A3 2.10291 0.00003 0.00000 0.00023 0.00023 2.10314 A4 2.07739 -0.00006 0.00000 -0.00032 -0.00032 2.07707 A5 2.07455 -0.00001 0.00000 0.00019 0.00019 2.07474 A6 1.98614 0.00005 0.00000 0.00037 0.00037 1.98651 A7 2.07489 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A8 2.07728 -0.00001 0.00000 -0.00021 -0.00021 2.07707 A9 1.98628 0.00003 0.00000 0.00023 0.00023 1.98651 A10 2.06280 -0.00001 0.00000 0.00003 0.00003 2.06283 A11 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A12 2.10295 0.00001 0.00000 0.00019 0.00019 2.10314 A13 2.07719 -0.00005 0.00000 -0.00011 -0.00011 2.07707 A14 2.07490 -0.00004 0.00000 -0.00016 -0.00016 2.07474 A15 1.98587 0.00006 0.00000 0.00064 0.00064 1.98651 A16 2.07471 0.00001 0.00000 0.00004 0.00004 2.07474 A17 2.07745 -0.00002 0.00000 -0.00037 -0.00037 2.07707 A18 1.98630 0.00003 0.00000 0.00022 0.00022 1.98651 D1 -0.31679 0.00001 0.00000 0.00123 0.00123 -0.31556 D2 -2.87169 0.00002 0.00000 0.00066 0.00066 -2.87103 D3 -3.10315 -0.00001 0.00000 0.00047 0.00047 -3.10268 D4 0.62513 0.00000 0.00000 -0.00010 -0.00010 0.62503 D5 2.87188 -0.00001 0.00000 -0.00085 -0.00085 2.87103 D6 0.31627 -0.00003 0.00000 -0.00070 -0.00070 0.31556 D7 -0.62495 0.00001 0.00000 -0.00008 -0.00008 -0.62503 D8 3.10262 -0.00001 0.00000 0.00006 0.00006 3.10268 D9 -0.31650 0.00000 0.00000 0.00094 0.00094 -0.31556 D10 -2.87107 0.00002 0.00000 0.00004 0.00004 -2.87103 D11 -3.10319 0.00000 0.00000 0.00051 0.00051 -3.10268 D12 0.62542 0.00002 0.00000 -0.00039 -0.00039 0.62503 D13 2.87201 0.00000 0.00000 -0.00097 -0.00097 2.87104 D14 0.31639 -0.00004 0.00000 -0.00082 -0.00082 0.31556 D15 -0.62452 0.00000 0.00000 -0.00052 -0.00052 -0.62503 D16 3.10305 -0.00004 0.00000 -0.00037 -0.00037 3.10268 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-1.604459D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.7772 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7762 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,9) 2.6765 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0197 -DE/DX = 0.0 ! ! R10 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3916 -DE/DX = 0.0001 ! ! R12 R(4,11) 2.4568 -DE/DX = 0.0 ! ! R13 R(5,9) 2.7762 -DE/DX = 0.0 ! ! R14 R(5,11) 2.3912 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,8) 1.076 -DE/DX = 0.0 ! ! R17 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R18 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R19 R(6,16) 2.4573 -DE/DX = 0.0 ! ! R20 R(7,9) 2.7763 -DE/DX = 0.0 ! ! R21 R(7,14) 2.392 -DE/DX = 0.0 ! ! R22 R(8,14) 2.4573 -DE/DX = 0.0 ! ! R23 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R24 R(9,11) 1.3894 -DE/DX = 0.0 ! ! R25 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R26 R(11,12) 1.076 -DE/DX = 0.0 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1921 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.488 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0258 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 118.8632 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.7975 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8827 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0195 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8053 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1894 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1959 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4903 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.014 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.883 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.7819 -DE/DX = 0.0001 ! ! A16 A(9,14,15) 118.8721 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.029 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8063 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1508 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.536 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7974 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8174 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.5468 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1208 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.807 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.767 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.1343 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5004 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7997 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8342 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.5538 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.1276 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.7821 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-16|Freq|RHF|3-21G|C6H10|SL307|10-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,0.0897339433,2.5132472403,-0.3572439189|H,0.0904646557, 2.8395589507,-1.3824010711|C,-1.1233737872,2.1517708682,0.2156343726|H ,-2.0377085614,2.475503626,-0.2500839568|H,-1.187479507,2.0679668054,1 .2846794619|C,1.287541645,2.0739709264,0.1925482347|H,1.366770338,1.98 5271489,1.2601814031|H,2.2117288369,2.337977927,-0.291083708|C,0.00664 22339,-0.2689399476,0.3790743741|H,0.006229594,-0.5952083375,1.4042361 589|C,-1.1914834693,0.170457763,-0.1703398977|H,-2.1154633643,-0.09370 35575,0.3136004901|H,-1.2713662315,0.2584158643,-1.2380305666|C,1.2193 493696,0.0920087631,-0.1943643028|H,1.2830011354,0.176057654,-1.263438 6447|H,2.1338110289,-0.2316627549,0.2710321411||Version=IA32W-G09RevA. 02|State=1-A|HF=-231.6193223|RMSD=1.949e-009|RMSF=5.085e-005|ZeroPoint =0.1526252|Thermal=0.1579843|Dipole=0.0002444,-0.0002908,0.0000101|Dip oleDeriv=0.0234989,-0.0262291,0.002186,-0.0228386,-0.7071148,0.0618646 ,-0.0097829,-0.2995366,0.046014,0.0316179,0.0053308,-0.0007114,0.00417 67,0.1571157,0.0184324,0.003071,0.1358016,-0.1062402,0.0054359,-0.1048 347,0.094103,-0.1261559,0.1531437,-0.0603222,-0.0912777,0.0939815,0.09 40619,-0.0600121,0.0683966,-0.0343478,0.1281143,0.0841404,-0.0029731,- 0.0388322,0.0246374,0.0299166,0.0257363,0.0249063,-0.0222137,0.0113241 ,0.0382328,0.0219096,0.0350558,-0.0332997,-0.0932856,0.0210423,0.11516 86,-0.0962502,0.1330608,0.1376341,-0.05669,0.0987909,0.0853457,0.09400 2,0.023197,-0.024591,0.0213021,-0.0099784,0.0405079,0.0206955,-0.03931 07,-0.0302245,-0.0928549,-0.0705845,-0.0577693,0.035961,-0.1180544,0.0 965321,-0.0028653,0.0422056,0.0232536,0.028408,0.0236762,-0.0269743,0. 0022566,-0.0233704,-0.7070724,0.0618546,-0.0092151,-0.2994144,0.046010 2,0.0316326,0.0054597,-0.0007733,0.0042911,0.1570791,0.0184422,0.00302 44,0.1357144,-0.1062204,0.0210231,0.1151895,-0.0963197,0.1338146,0.137 4794,-0.0565964,0.0985613,0.0856325,0.0941391,-0.070658,-0.0578339,0.0 360596,-0.118134,0.0961854,-0.0028517,0.0423433,0.0232477,0.0283313,0. 0231514,-0.0245814,0.0212192,-0.010049,0.0405287,0.020546,-0.0394442,- 0.0303996,-0.0929958,0.0053488,-0.1049134,0.0940732,-0.1256642,0.15288 92,-0.0603248,-0.0913741,0.0937526,0.0939753,0.0258141,0.0249169,-0.02 22556,0.011363,0.038245,0.0218809,0.0349429,-0.0331136,-0.0931849,-0.0 599199,0.0683587,-0.0342887,0.1281002,0.0844736,-0.0030023,-0.0387584, 0.0246215,0.0299234|Polar=70.9197705,-0.3060981,63.3699037,-0.4142426, -6.6807624,50.5683041|PolarDeriv=-0.2287031,-1.1672674,0.4090497,-4.01 55411,0.0141953,0.0834534,-1.1395988,0.4232391,12.2517123,0.0006913,-4 .0626523,-0.7601181,-1.6803709,-0.0121937,-2.5744024,0.1021007,0.60620 96,3.3277253,0.0466929,0.9219397,-0.0338266,-1.3370781,0.0088247,-0.02 27689,0.4917202,-0.0172807,1.4081857,-0.016227,-1.8962614,0.6803039,-0 .2199884,-0.0313152,-2.0436441,0.0657108,3.7642432,-7.3610695,1.853870 1,1.3460443,-4.2016305,3.4173609,1.3937042,-0.9313464,3.7229282,-1.344 3199,-3.5833245,-0.6023387,6.8940899,0.4544372,2.8576223,-1.9114389,1. 7478775,0.1490791,0.9033862,-2.4229783,-7.6887355,3.0263879,-1.0116382 ,-1.4671963,0.4036305,-0.6890166,1.6942299,-2.3230137,2.039254,0.46898 94,-1.4319942,-0.0275747,-2.1229464,0.9752784,-0.5418135,-2.2856646,0. 780977,-0.6607129,-1.6003686,0.7107649,0.0290156,1.5599375,-0.243463,- 0.270733,-0.3324974,-0.5690095,0.5762063,0.0005372,0.7950077,0.4742648 ,1.0160108,-0.4579839,0.6375497,-2.0514038,1.1862824,6.5604422,-1.1846 589,1.7845273,3.8212067,3.4264729,-1.1785979,0.779853,3.9832354,0.8937 707,-4.0933067,0.7638297,6.9060485,0.3753134,3.1323904,1.8083385,1.432 053,-0.2563086,0.9061495,-2.4272444,1.7488743,0.6486254,-0.0699034,1.5 872788,0.2003911,0.366289,-0.364562,0.5953481,0.5144679,-0.036991,0.77 0752,0.4530157,1.1238271,0.4361311,0.5833226,2.1988837,1.034159,6.4728 768,8.0595998,2.6888023,0.7504632,-1.6190316,-0.437358,0.732389,1.4531 151,2.1265042,1.7004453,-0.4933252,-1.4158721,-0.055737,-2.3075227,-0. 9051898,-0.4332295,2.3913642,0.6548183,-0.7650505,0.194431,1.1634722,- 0.4884917,4.0149038,-0.0174021,-0.089076,1.1410444,-0.4407682,-12.2431 736,-0.0035468,4.0638599,0.7597036,1.6805174,0.0110216,2.5787535,-0.11 39698,-0.606737,-3.3273952,-0.048288,-0.9216581,0.0343328,1.3370293,-0 .0105874,0.0247027,-0.4916759,0.019769,-1.4084752,0.0162066,1.8961186, -0.6805946,0.2201072,0.0311259,2.0427421,-0.0648801,-3.7635367,7.36127 31,1.2024941,-1.7868835,-3.7829439,-3.4211415,1.1804981,-0.7753108,-3. 9936778,-0.8878932,3.9851283,-0.7618345,-6.9109437,-0.3699277,-3.12208 86,-1.8062863,-1.4285277,0.2665642,-0.9013688,2.4317566,-8.0577389,-2. 6901098,-0.7517728,1.6213738,0.4379893,-0.7331568,-1.4531528,-2.127845 4,-1.6936307,0.4932559,1.417113,0.0543376,2.3084021,0.90577,0.4371713, -2.392873,-0.6570166,0.7670571,-1.7512919,-0.6509418,0.0697254,-1.5892 216,-0.20085,-0.3681617,0.3649329,-0.597887,-0.5062181,0.0354181,-0.77 11524,-0.4555551,-1.1259992,-0.4376623,-0.5816663,-2.2020213,-1.038334 3,-6.472529,-1.8348768,-1.3386198,4.2458207,-3.4213865,-1.3914787,0.93 50678,-3.7117894,1.3622905,3.6848413,0.6058268,-6.8893832,-0.4573596,- 2.866869,1.9123094,-1.7543864,-0.1408606,-0.9047971,2.4197523,1.599305 3,-0.7094843,-0.0293279,-1.5587331,0.2431659,0.2693658,0.3306557,0.565 8405,-0.586054,-0.0015613,-0.7955529,-0.4730059,-1.0148049,0.4571701,- 0.6397832,2.049828,-1.1848575,-6.562343,7.689394,-3.0255995,1.0099209, 1.4649727,-0.4026621,0.6884494,-1.6949078,2.3212554,-2.0460583,-0.4689 303,1.4308227,0.0284965,2.1217128,-0.9750747,0.5379834,2.2844512,-0.77 95772,0.6584395|HyperPolar=0.06524,-0.0196458,0.0190247,0.0233897,0.00 18128,0.0072824,-0.0062962,-0.0236833,-0.0123736,-0.0023629|PG=C01 [X( C6H10)]|NImag=1||0.71993883,-0.01571695,0.29550363,-0.00666927,-0.2020 6160,0.69183422,-0.07084486,0.00087504,0.00031298,0.07339886,0.0007820 4,-0.07239722,0.08704030,-0.00130398,0.06468495,0.00062028,0.09684349, -0.33280945,-0.00076621,-0.10672145,0.35371541,-0.29561301,-0.05594263 ,0.11373231,0.00185650,-0.00016423,-0.00298582,0.75293074,0.03863099,- 0.07951202,0.04131309,-0.00869851,0.00213986,0.00406979,-0.08328147,0. 10963138,0.10162890,0.04714320,-0.18273255,0.03599219,0.00932751,-0.01 272604,-0.02465893,-0.11301166,0.70775346,-0.02277110,0.01391488,-0.01 879039,0.00125260,-0.00066350,0.00027424,-0.28151717,0.07497287,-0.109 18090,0.30243922,-0.02267218,0.00766622,-0.00635213,0.00052626,-0.0044 9369,-0.00212272,0.09081045,-0.06460030,0.04652783,-0.08343907,0.07254 794,0.01195039,-0.00720361,0.00957851,-0.00040372,-0.00192130,0.000640 44,-0.11181798,0.04861003,-0.12571770,0.12112660,-0.04895446,0.1247728 5,0.00155674,-0.00335170,0.03593920,-0.00467715,-0.00023283,0.00245896 ,-0.06813378,-0.00013717,0.01128438,0.00420166,0.00096055,-0.03071286, 0.06620673,-0.01604464,-0.00119859,0.01725704,-0.00253731,0.00618494,0 .00303281,0.01021389,-0.02975129,0.02274629,-0.00150991,0.00031091,0.0 1174412,0.00226623,0.05052032,-0.00536845,0.00185132,-0.01207930,0.001 84807,0.00090993,0.00087540,0.01913943,0.03531071,-0.36912839,0.002237 96,0.00067585,-0.01161536,-0.01871374,-0.03364105,0.39081563,-0.297941 28,0.07095826,-0.10873985,0.00180649,0.00036669,0.00296442,-0.07367268 ,-0.03523749,-0.00766825,-0.00400014,0.00133919,0.00439991,0.00150430, 0.00635366,0.00055809,0.76184648,-0.02371300,-0.08156853,0.04915315,0. 00877756,0.00155749,0.00371219,0.04578487,0.09283207,-0.01441574,-0.00 301576,-0.00211479,-0.00036269,-0.00081726,-0.01333314,-0.00296678,0.0 3867343,0.10170814,-0.09635917,0.05237514,-0.17882905,-0.03559241,0.01 164005,-0.01210042,0.00853287,-0.01413966,0.01854894,0.00435482,0.0043 6602,-0.00012942,0.00053794,0.00008187,0.00117404,0.01647261,-0.115670 84,0.70707484,0.00224305,0.00315978,-0.03501090,-0.00452791,0.00094335 ,-0.00215318,0.00106100,-0.00017751,-0.00053012,0.00023208,0.00044285, 0.00055447,-0.00046508,0.00014206,0.00079582,-0.06926208,0.00338284,-0 .01558886,0.06660320,0.01615652,-0.00245175,0.01923812,0.00328684,0.00 597457,0.00313184,-0.00728543,-0.01292397,0.00024608,0.00004330,0.0003 3362,0.00014944,0.00001290,0.00215201,-0.00078723,-0.00721242,-0.02932 854,0.02387478,-0.00394684,0.05090488,0.00521714,0.00144787,-0.0114908 2,-0.00167885,0.00101680,0.00095537,-0.00075094,-0.00293053,0.00119639 ,0.00003593,0.00078160,0.00050432,-0.00082962,-0.00073415,0.00032675,- 0.02262167,0.03671995,-0.36846838,0.02276500,-0.03503993,0.39000306,-0 .02197102,-0.01211268,0.01894659,0.00123494,0.00025345,-0.00042224,-0. 00404301,0.00313448,-0.00398546,-0.00125042,-0.00043965,0.00080054,0.0 0019115,-0.00003055,0.00002087,-0.28685354,-0.05947850,0.11505328,0.00 478148,0.00144407,-0.00250830,0.30738792,0.02444886,0.00698988,-0.0080 1705,-0.00093685,-0.00448998,-0.00209191,-0.00113500,-0.00221183,0.004 66535,0.00055752,0.00046793,0.00042873,-0.00041933,0.00036214,0.000792 36,-0.07535575,-0.05484002,0.04085565,-0.00123667,0.00028892,0.0008587 7,0.06710884,0.06272544,-0.01177996,-0.00617120,0.00944888,0.00026420, -0.00195726,0.00063995,-0.00433913,-0.00013243,0.00003738,-0.00073185, 0.00048692,0.00079215,-0.00053817,0.00018503,0.00051587,0.11782289,0.0 4244878,-0.13014563,0.03108334,0.00970077,-0.01216550,-0.12754168,-0.0 4234055,0.12961819,-0.10583399,0.00278279,0.00113920,-0.00089444,0.000 04312,0.00000378,0.04987176,0.11728586,-0.01142477,-0.00050624,-0.0062 3561,-0.00292737,0.00005507,-0.01289027,-0.00304764,0.04201205,-0.1218 1373,0.01093641,0.00077800,0.01282299,0.00312761,-0.00007823,0.0061290 2,0.00287718,0.72013400,0.00278472,-0.02085636,0.00256220,0.00003909,0 .00038948,-0.00030267,0.00035993,-0.02949884,0.00673941,0.00019763,-0. 00097443,-0.00053553,0.00214586,0.00074812,0.00105943,-0.00482935,-0.0 2156323,0.00606020,-0.00212838,0.00005046,0.00090013,-0.00026711,-0.00 135025,-0.00071560,-0.01573970,0.29548100,0.00118849,0.00256129,0.0047 4755,0.00002242,0.00027955,0.00049640,0.00634519,0.00406345,0.00010737 ,0.00061027,-0.00231489,-0.00062404,0.00162604,-0.00324775,0.00151688, -0.00690363,0.00687491,0.00001300,-0.00182009,-0.00339639,0.00148989,- 0.00077049,-0.00239041,-0.00066928,-0.00706971,-0.20201274,0.69194916, -0.00089428,0.00003782,0.00002280,-0.00007572,-0.00001585,-0.00000512, 0.00065256,0.00043285,0.00008955,0.00001337,-0.00028094,0.00005784,0.0 0006663,0.00026683,0.00011809,0.00064501,-0.00043974,-0.00004411,0.000 06215,-0.00026709,-0.00015558,0.00003102,0.00028030,-0.00005830,-0.070 84405,0.00091575,0.00022060,0.07339690,0.00005141,0.00038747,0.0002781 2,-0.00001583,-0.00051422,-0.00017294,-0.00028902,0.00058135,0.0009652 0,-0.00000827,-0.00001368,-0.00007185,-0.00019977,-0.00009063,-0.00061 678,0.00029464,0.00060815,0.00096443,0.00017759,-0.00008680,-0.0006122 8,0.00000418,-0.00003380,-0.00006886,0.00082691,-0.07239872,0.08703855 ,-0.00134501,0.06467273,0.00000554,-0.00030316,0.00049600,-0.00000481, -0.00017289,-0.00000800,-0.00011031,-0.00026313,-0.00022326,-0.0000020 0,0.00010121,0.00019837,-0.00014274,0.00047544,0.00018521,0.00007221,- 0.00025589,-0.00022302,0.00017564,0.00047035,0.00018493,0.00001194,0.0 0009388,0.00019912,0.00054866,0.09682838,-0.33283547,-0.00068393,-0.10 670881,0.35374726,0.04201865,-0.00486682,-0.00689083,0.00064391,0.0002 9917,0.00007510,-0.05164484,-0.05546631,0.00364299,0.00087841,0.014703 56,0.00490314,-0.00070810,0.00793286,0.00156907,-0.02521312,0.04668631 ,-0.00340585,-0.00001153,-0.00557293,-0.00163339,0.00047178,-0.0035933 4,-0.00140758,-0.29769973,0.07092271,-0.10857796,0.00179300,0.00036714 ,0.00295836,0.76165919,-0.12180670,-0.02155401,0.00682779,-0.00044133, 0.00059756,-0.00025829,0.06660105,0.12277405,-0.01141426,-0.00187337,- 0.01613011,-0.00590064,0.00058153,-0.02293395,-0.00444046,0.04667791,- 0.09312014,0.01074255,0.00054528,0.00954229,0.00251243,0.00013912,0.00 590202,0.00323177,-0.02376082,-0.08156226,0.04910150,0.00877044,0.0015 7015,0.00370892,0.03873054,0.10166894,0.01096272,0.00608041,0.00002180 ,-0.00004383,0.00096156,-0.00022344,-0.00398144,-0.00999608,-0.0333556 2,-0.00032502,0.00659936,0.00167417,-0.00068885,-0.01698631,-0.0032250 2,-0.00341920,0.01076017,-0.00196045,-0.00001474,-0.00063772,0.0000171 0,0.00010453,-0.00018957,-0.00017662,-0.09614308,0.05229405,-0.1786514 1,-0.03559208,0.01163836,-0.01208683,0.01636534,-0.11532638,0.70695546 ,-0.00007619,-0.00026603,-0.00076935,0.00003104,0.00000382,0.00001169, -0.00010806,0.00072105,0.00078598,0.00035451,-0.00025510,0.00007744,-0 .00008859,-0.00021298,-0.00059282,0.00047122,0.00014194,0.00010459,-0. 00003739,-0.00000005,0.00003692,-0.00002060,-0.00000915,-0.00001773,-0 .02196598,-0.01211807,0.01895908,0.00123514,0.00025392,-0.00042196,-0. 28674172,-0.05950130,0.11510323,0.30726595,0.00612551,-0.00136193,-0.0 0239176,0.00027975,-0.00003292,0.00009498,-0.01561177,-0.01521796,0.00 686270,0.00030783,0.00089407,0.00091160,-0.00058557,0.00191979,-0.0000 4513,-0.00359306,0.00589743,-0.00018476,0.00001338,-0.00073723,-0.0002 1518,-0.00000921,-0.00067493,-0.00015225,0.02444660,0.00697762,-0.0080 3799,-0.00093880,-0.00447737,-0.00208684,-0.07537066,-0.05486193,0.040 89510,0.06713206,0.06277601,0.00287539,-0.00071860,-0.00066603,-0.0000 5908,-0.00006847,0.00019908,-0.00524475,-0.00558830,0.00175956,-0.0000 2612,0.00091999,-0.00004669,-0.00034850,0.00052858,0.00036191,-0.00140 692,0.00322885,-0.00017515,-0.00002028,-0.00037475,-0.00010623,-0.0000 1760,-0.00015203,-0.00006072,-0.01177365,-0.00617502,0.00944208,0.0002 6468,-0.00195181,0.00064204,0.11787431,0.04247721,-0.13021817,-0.12760 182,-0.04237593,0.12972278,0.00077840,-0.00212371,-0.00181682,0.000061 85,0.00017768,0.00017565,-0.00139717,-0.00206498,-0.00044771,-0.000009 15,0.00070902,0.00038934,-0.00007347,0.00003565,-0.00023372,-0.0000110 2,0.00054581,-0.00001462,0.00002545,0.00000474,0.00005521,-0.00003722, 0.00001365,-0.00002038,0.00222443,0.00312569,-0.03501096,-0.00452796,0 .00094271,-0.00215012,-0.06928073,0.00338416,-0.01577131,0.00479041,-0 .00120889,0.03108817,0.06662912,0.01283061,0.00006307,-0.00338095,-0.0 0026718,-0.00008687,0.00046988,-0.00966567,-0.02226649,-0.01681232,0.0 0034841,0.00185911,0.00050064,-0.00017456,-0.00218897,-0.00009503,-0.0 0557447,0.00954727,-0.00063720,0.00000485,-0.00115104,-0.00020876,0.00 000024,-0.00073787,-0.00037520,0.01616769,-0.00244645,0.01923311,0.003 28985,0.00595757,0.00312545,-0.00722010,-0.02928574,0.02361997,0.00144 702,0.00029256,0.00971390,-0.00395146,0.05087885,0.00312211,0.00089896 ,0.00148861,-0.00015564,-0.00061112,0.00018435,-0.00189072,-0.00428549 ,-0.00318513,0.00059601,-0.00009775,0.00034205,0.00023734,-0.00011200, 0.00044675,-0.00162957,0.00250748,0.00001777,0.00005523,-0.00020807,-0 .00005045,0.00003684,-0.00021466,-0.00010608,0.00519912,0.00143876,-0. 01147684,-0.00167707,0.00100741,0.00095352,-0.02277764,0.03647128,-0.3 6836913,-0.00251101,0.00084877,-0.01219737,0.02293506,-0.03476938,0.38 992327,0.04986557,0.00030666,0.00635858,0.00065352,-0.00028058,-0.0001 0693,-0.03137984,-0.05047473,0.00464053,0.00074652,0.00392997,0.001600 75,0.00038874,0.00615254,0.00179115,-0.05150142,0.06658107,-0.00397348 ,-0.00139766,-0.00966081,-0.00189142,-0.00011013,-0.01557442,-0.005238 37,-0.29603614,-0.05594793,0.11402794,0.00186916,-0.00016487,-0.002991 67,-0.07367892,0.04578785,0.00854744,-0.00405070,-0.00112869,-0.004335 93,0.00106008,-0.00728984,-0.00074672,0.75338845,0.11726286,-0.0294921 1,0.00410283,0.00043149,0.00059251,-0.00026042,-0.05047623,-0.08680697 ,0.01143361,0.00025632,0.00565479,0.00313366,0.00009909,0.00917541,0.0 0240842,-0.05545347,0.12272511,-0.00996334,-0.00206678,-0.02224373,-0. 00428812,0.00071983,-0.01520516,-0.00558909,0.03864267,-0.07947909,0.0 4132662,-0.00869791,0.00214141,0.00407634,-0.03524911,0.09283399,-0.01 416540,0.00313081,-0.00222356,-0.00013645,-0.00017554,-0.01291996,-0.0 0291995,-0.08331395,0.10963626,-0.01142663,0.00673035,0.00010079,0.000 08939,0.00096606,-0.00022277,0.00464053,0.01144056,-0.00211540,-0.0001 3452,-0.00025190,-0.00020261,-0.00003413,-0.00075147,-0.00001656,0.003 64299,-0.01141426,-0.03325057,-0.00044724,-0.01677298,-0.00318341,0.00 078456,0.00683664,0.00175865,0.10195919,0.04720288,-0.18299666,0.03599 496,0.00932300,-0.01274456,-0.00765330,-0.01440888,0.01855356,-0.00398 639,0.00465780,0.00003556,-0.00052910,0.00025181,0.00119641,-0.0248760 1,-0.11313948,0.70784076,0.00005337,0.00214672,0.00162534,0.00006700,- 0.00019975,-0.00014249,0.00038895,0.00009998,-0.00003392,-0.00004225,- 0.00006280,-0.00000535,0.00001733,-0.00008509,-0.00007005,-0.00070794, 0.00058011,-0.00069067,-0.00007467,-0.00017458,0.00023692,-0.00008962, -0.00058407,-0.00034770,0.00157303,-0.00337250,0.03593745,-0.00467554, -0.00022971,0.00246228,0.00150633,-0.00081753,0.00053874,0.00019132,-0 .00041787,-0.00053730,-0.00046519,0.00001154,-0.00082928,-0.06813764,- 0.00012163,0.01114611,0.06620208,-0.01288362,0.00074494,-0.00325547,0. 00026624,-0.00009147,0.00047537,0.00615264,0.00917209,-0.00074892,-0.0 0005256,-0.00073343,-0.00037506,-0.00008493,-0.00114402,-0.00020385,0. 00792457,-0.02289460,-0.01693860,0.00003563,-0.00218052,-0.00011139,-0 .00021284,0.00191606,0.00052928,-0.01603542,-0.00118944,0.01725120,-0. 00253167,0.00620397,0.00303865,0.00634926,-0.01334217,0.00007941,-0.00 003085,0.00036284,0.00018494,0.00014081,0.00215179,-0.00073660,0.01021 971,-0.02979859,0.02282564,0.00224786,0.05050945,-0.00304163,0.0010586 2,0.00151704,0.00011811,-0.00061717,0.00018546,0.00179009,0.00240513,- 0.00001597,-0.00005209,-0.00021174,-0.00010564,-0.00006999,-0.00020355 ,-0.00004817,0.00156409,-0.00442457,-0.00321576,-0.00023326,-0.0000941 5,0.00044605,-0.00059171,-0.00004604,0.00035983,-0.00537612,0.00185795 ,-0.01209868,0.00185111,0.00091418,0.00087513,0.00055601,-0.00296685,0 .00117412,0.00002051,0.00079105,0.00051527,0.00079597,-0.00078570,0.00 032760,0.01901248,0.03539076,-0.36908362,-0.01857851,-0.03375046,0.390 76820,-0.00050889,0.00019856,0.00061040,0.00001338,-0.00000858,-0.0000 0214,0.00074803,0.00026009,-0.00013447,-0.00002192,-0.00003647,0.00000 688,-0.00004218,-0.00005297,-0.00005212,0.00087767,-0.00187596,-0.0003 2335,-0.00001010,0.00034879,0.00059504,0.00035552,0.00030639,-0.000026 77,-0.02278953,0.01391166,-0.01878464,0.00125259,-0.00066603,0.0002729 1,-0.00399258,-0.00301684,0.00435755,-0.00125038,0.00055937,-0.0007306 0,0.00023218,0.00004308,0.00003593,-0.28167959,0.07501155,-0.10917041, 0.00419344,-0.00150483,0.00223495,0.30262237,-0.00623644,-0.00096269,- 0.00231370,-0.00028128,-0.00001498,0.00010005,0.00392864,0.00565886,-0 .00025430,-0.00003629,-0.00067417,-0.00015307,-0.00006304,-0.00073307, -0.00021171,0.01466767,-0.01611267,0.00657371,0.00070856,0.00185683,-0 .00009722,-0.00025368,0.00089144,0.00091989,-0.02267210,0.00767237,-0. 00633001,0.00052317,-0.00450758,-0.00212789,0.00134773,-0.00209867,0.0 0437309,-0.00043709,0.00046752,0.00048789,0.00044464,0.00033316,0.0007 8238,0.09085803,-0.06459031,0.04650423,0.00097931,0.00031309,0.0006825 4,-0.08347781,0.07250087,-0.00292585,-0.00053248,-0.00062620,0.0000571 9,-0.00007212,0.00019825,0.00159961,0.00313453,-0.00020306,0.00000704, -0.00015317,-0.00006140,-0.00000527,-0.00037490,-0.00010563,0.00489188 ,-0.00589470,0.00166924,0.00038916,0.00049986,0.00034094,0.00007833,0. 00091086,-0.00004620,0.01197118,-0.00720186,0.00959005,-0.00040342,-0. 00192594,0.00063955,0.00440224,-0.00035769,-0.00012952,0.00080165,0.00 042784,0.00079207,0.00055534,0.00014975,0.00050467,-0.11181834,0.04859 003,-0.12566957,-0.03071158,0.01173586,-0.01160087,0.12111084,-0.04893 589,0.12470767||-0.00002917,0.00009948,-0.00001885,-0.00000321,-0.0000 3947,-0.00000352,0.00001420,0.00010339,-0.00010151,-0.00000574,-0.0000 0887,0.00005203,-0.00001319,-0.00006808,-0.00001945,0.00003225,-0.0001 2799,-0.00003428,0.00002237,-0.00001551,-0.00000157,-0.00000008,0.0000 1308,0.00003917,-0.00001796,-0.00003765,0.00003216,0.00000005,0.000032 46,-0.00000528,0.00004910,-0.00009218,0.00010188,-0.00000139,-0.000004 96,-0.00006075,-0.00005723,0.00004050,-0.00000980,0.00003109,0.0000942 8,0.00010856,0.00000997,0.00001326,-0.00001371,-0.00003105,-0.00000175 ,-0.00006509|||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 12:46:50 2009.