Entering Link 1 = C:\G09W\l1.exe PID= 312. 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. 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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 13-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Reactants and Pro ducts\khaiming_react_gauche3_mo_analysis.chk ------------------------------------------ # freq hf/3-21g geom=connectivity pop=full ------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=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=5,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- khaiming_react_gauche3_mo ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70282 0.95831 -0.26256 H -1.36281 1.65965 0.23581 H -0.53604 1.32611 -1.27191 C 0.65974 0.91671 0.4821 H 1.01019 1.93666 0.61548 H 0.51541 0.48336 1.46475 C -1.35226 -0.40206 -0.31724 H -0.77256 -1.1739 -0.79053 C 1.69693 0.13544 -0.28712 H 1.9557 0.53939 -1.25166 C 2.2754 -0.97001 0.13295 H 2.04264 -1.4026 1.08854 H 3.00692 -1.48661 -0.45892 C -2.53749 -0.68366 0.18136 H -2.95412 -1.67141 0.12551 H -3.14242 0.06094 0.66597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702823 0.958312 -0.262562 2 1 0 -1.362805 1.659650 0.235812 3 1 0 -0.536036 1.326111 -1.271912 4 6 0 0.659744 0.916705 0.482100 5 1 0 1.010187 1.936660 0.615480 6 1 0 0.515414 0.483355 1.464753 7 6 0 -1.352255 -0.402058 -0.317238 8 1 0 -0.772564 -1.173900 -0.790534 9 6 0 1.696929 0.135440 -0.287118 10 1 0 1.955700 0.539394 -1.251657 11 6 0 2.275404 -0.970007 0.132946 12 1 0 2.042644 -1.402599 1.088543 13 1 0 3.006917 -1.486610 -0.458921 14 6 0 -2.537486 -0.683656 0.181364 15 1 0 -2.954123 -1.671407 0.125509 16 1 0 -3.142418 0.060936 0.665973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084356 0.000000 3 H 1.087144 1.751578 0.000000 4 C 1.553332 2.168716 2.161958 0.000000 5 H 2.159288 2.419085 2.515119 1.086696 0.000000 6 H 2.166403 2.534102 3.050429 1.083619 1.754469 7 C 1.508429 2.134623 2.136395 2.534998 3.452636 8 H 2.197714 3.070957 2.556898 2.835795 3.851060 9 C 2.537032 3.458127 2.715446 1.509246 2.128542 10 H 2.867324 3.805261 2.613060 2.197221 2.516455 11 C 3.569969 4.490239 3.892297 2.508376 3.206607 12 H 3.864838 4.658498 4.434771 2.767554 3.527096 13 H 4.447288 5.429187 4.596180 3.488648 4.106099 14 C 2.501823 2.621817 3.187001 3.588019 4.431760 15 H 3.483443 3.693291 4.096955 4.459318 5.382748 16 H 2.760269 2.430627 3.485584 3.901613 4.556865 6 7 8 9 10 6 H 0.000000 7 C 2.729036 0.000000 8 H 3.080860 1.075077 0.000000 9 C 2.141512 3.096342 2.840105 0.000000 10 H 3.075134 3.563992 3.254449 1.077254 0.000000 11 C 2.642638 3.699343 3.191316 1.316473 2.073072 12 H 2.455766 3.808233 3.392437 2.092254 3.042274 13 H 3.713337 4.494297 3.806866 2.092040 2.416233 14 C 3.511296 1.316311 2.073614 4.338279 4.872178 15 H 4.298169 2.091232 2.417819 5.006720 5.557930 16 H 3.767787 2.094218 3.043426 4.932871 5.467818 11 12 13 14 15 11 C 0.000000 12 H 1.074467 0.000000 13 H 1.073451 1.825247 0.000000 14 C 4.821644 4.724134 5.638715 0.000000 15 H 5.276360 5.095819 5.992471 1.073479 0.000000 16 H 5.540736 5.404199 6.440078 1.074805 1.824437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702823 0.958312 -0.262562 2 1 0 -1.362805 1.659650 0.235812 3 1 0 -0.536036 1.326111 -1.271912 4 6 0 0.659744 0.916705 0.482100 5 1 0 1.010187 1.936660 0.615480 6 1 0 0.515414 0.483355 1.464753 7 6 0 -1.352255 -0.402058 -0.317238 8 1 0 -0.772564 -1.173900 -0.790534 9 6 0 1.696929 0.135440 -0.287118 10 1 0 1.955700 0.539394 -1.251657 11 6 0 2.275404 -0.970007 0.132946 12 1 0 2.042644 -1.402599 1.088543 13 1 0 3.006917 -1.486610 -0.458921 14 6 0 -2.537486 -0.683656 0.181364 15 1 0 -2.954123 -1.671407 0.125509 16 1 0 -3.142418 0.060936 0.665973 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0053382 1.9307113 1.6598482 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 217.6680400739 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) = -231.692661198 A.U. after 12 cycles Convg = 0.2644D-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 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= 1.69D+01 2.05D+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= 8.39D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.19D-07 1.07D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-11 8.56D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-13 1.39D-07. Inverted reduced A of dimension 30 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= 4.72D-02 4.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 6.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.32D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.24D-08. Inverted reduced A of dimension 291 with in-core refinement. Isotropic polarizability for W= 0.000000 56.79 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43549 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10363 1.11575 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53732 1.59663 1.63885 1.66020 Alpha virt. eigenvalues -- 1.73927 1.77062 2.01318 2.08163 2.33005 Alpha virt. eigenvalues -- 2.48421 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 1 1 C 1S -0.04238 -0.12878 0.95958 0.19203 -0.00200 2 2S -0.00635 -0.01516 0.10193 0.01864 -0.00003 3 2PX -0.00107 0.00064 0.00036 0.00047 -0.00008 4 2PY 0.00069 0.00003 -0.00029 -0.00002 -0.00009 5 2PZ 0.00021 0.00036 0.00012 -0.00013 0.00000 6 3S 0.00794 0.02614 -0.09412 0.00055 -0.00093 7 3PX 0.00443 0.01449 0.00154 -0.00633 0.00083 8 3PY -0.00107 0.00267 0.00960 -0.00537 0.00046 9 3PZ -0.00045 0.00438 -0.00212 0.00239 -0.00006 10 2 H 1S -0.00019 -0.00067 0.00104 -0.00126 0.00010 11 2S 0.00169 -0.00139 0.01439 0.00115 0.00014 12 3 H 1S -0.00056 -0.00106 0.00110 -0.00107 -0.00011 13 2S -0.00195 -0.00294 0.01351 0.00561 0.00039 14 4 C 1S -0.01422 0.93012 0.05794 0.32749 0.01395 15 2S -0.00265 0.09961 0.00468 0.03244 0.00069 16 2PX 0.00001 -0.00036 -0.00098 0.00065 -0.00046 17 2PY 0.00027 -0.00031 -0.00012 0.00088 0.00059 18 2PZ -0.00022 -0.00055 -0.00049 0.00020 0.00014 19 3S 0.01537 -0.09360 0.01209 -0.02233 -0.00006 20 3PX 0.01004 0.00209 -0.01022 -0.00508 0.00059 21 3PY -0.00891 0.00404 0.00014 -0.00250 -0.00020 22 3PZ -0.00053 0.00903 -0.00252 -0.00207 -0.00134 23 5 H 1S -0.00084 0.00121 -0.00077 0.00010 -0.00003 24 2S 0.00229 0.01298 0.00053 0.00750 0.00048 25 6 H 1S -0.00122 0.00127 -0.00118 -0.00105 -0.00013 26 2S -0.00202 0.01282 0.00043 0.00637 0.00067 27 7 C 1S 0.00275 -0.30719 -0.22379 0.91100 -0.00342 28 2S 0.00086 -0.03225 -0.02423 0.09033 -0.00011 29 2PX -0.00074 -0.00071 0.00017 -0.00055 0.00014 30 2PY -0.00040 -0.00073 -0.00053 0.00035 -0.00019 31 2PZ 0.00003 -0.00055 -0.00020 0.00042 -0.00016 32 3S -0.00662 0.02589 0.03704 -0.06883 -0.00020 33 3PX 0.00205 -0.00240 0.00645 0.01031 -0.00110 34 3PY 0.00168 0.00190 0.01789 -0.00270 0.00177 35 3PZ -0.00052 0.00285 0.00251 -0.00584 0.00103 36 8 H 1S -0.00066 0.00052 -0.00044 -0.00187 -0.00022 37 2S 0.00325 -0.00397 0.00017 0.00955 0.00234 38 9 C 1S 0.98613 0.00842 0.04218 0.01042 -0.00621 39 2S 0.09900 -0.00064 0.00239 0.00052 -0.00463 40 2PX -0.00061 -0.00009 0.00090 0.00031 -0.00116 41 2PY -0.00044 0.00003 -0.00060 -0.00024 0.00229 42 2PZ 0.00068 -0.00026 0.00017 -0.00016 -0.00106 43 3S -0.08027 0.01713 0.00111 0.00369 0.02659 44 3PX 0.00218 -0.01303 -0.00334 -0.00255 0.00713 45 3PY 0.00716 0.00948 0.00371 0.00336 -0.01345 46 3PZ -0.01101 0.00799 -0.00067 0.00213 0.00542 47 10 H 1S -0.00165 -0.00085 -0.00047 -0.00019 -0.00091 48 2S 0.00969 0.00238 -0.00112 0.00023 0.00152 49 11 C 1S 0.00581 -0.01454 0.00061 -0.00101 0.98665 50 2S -0.00370 -0.00251 -0.00012 -0.00020 0.09667 51 2PX 0.00113 0.00064 -0.00021 -0.00004 -0.00012 52 2PY -0.00192 -0.00055 -0.00020 -0.00019 0.00021 53 2PZ 0.00046 -0.00002 0.00007 -0.00005 -0.00013 54 3S 0.02965 0.00514 0.00295 0.00137 -0.07194 55 3PX -0.01003 -0.00019 0.00054 0.00024 0.00388 56 3PY 0.01347 0.00259 0.00166 0.00069 -0.00749 57 3PZ -0.00051 -0.00344 -0.00099 -0.00085 0.00292 58 12 H 1S -0.00175 0.00022 0.00007 0.00017 -0.00141 59 2S -0.00114 0.00079 0.00052 -0.00003 0.01241 60 13 H 1S -0.00055 -0.00051 -0.00021 -0.00016 -0.00142 61 2S 0.00287 0.00026 -0.00017 0.00004 0.01253 62 14 C 1S -0.00240 0.00048 -0.01059 0.00332 0.00033 63 2S -0.00074 0.00164 -0.00101 -0.00385 0.00008 64 2PX 0.00007 0.00075 -0.00018 -0.00201 0.00001 65 2PY -0.00005 0.00032 -0.00030 -0.00078 0.00002 66 2PZ 0.00002 0.00003 -0.00006 0.00080 0.00001 67 3S 0.00448 -0.01031 -0.00281 0.02836 -0.00069 68 3PX 0.00193 -0.00499 -0.00030 0.01338 -0.00029 69 3PY 0.00043 -0.00296 -0.00415 0.00699 -0.00090 70 3PZ -0.00099 0.00041 -0.00102 -0.00470 -0.00013 71 15 H 1S -0.00010 0.00016 -0.00040 -0.00068 -0.00006 72 2S -0.00009 -0.00102 -0.00041 0.00252 -0.00041 73 16 H 1S -0.00009 0.00058 0.00071 -0.00151 0.00010 74 2S -0.00009 0.00093 0.00108 -0.00061 0.00027 6 7 8 9 10 O O O O O Eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 1 1 C 1S 0.00948 -0.11359 -0.05643 -0.09777 -0.11730 2 2S 0.00018 0.11008 0.04973 0.08920 0.10076 3 2PX 0.00059 0.01564 -0.04355 0.04837 -0.07143 4 2PY 0.00052 -0.02772 -0.03118 0.02548 -0.00796 5 2PZ -0.00016 0.01233 -0.00362 0.01451 -0.04472 6 3S 0.00074 0.28043 0.16390 0.29379 0.42683 7 3PX 0.00019 -0.00277 0.01425 0.00725 -0.00813 8 3PY -0.00168 -0.01344 -0.00821 -0.00608 -0.01355 9 3PZ -0.00022 0.00081 0.00033 0.00291 -0.01529 10 2 H 1S -0.00016 0.05097 0.03162 0.05134 0.07970 11 2S 0.00061 -0.00445 0.00842 0.00480 0.02323 12 3 H 1S -0.00004 0.05245 0.02301 0.05568 0.08421 13 2S 0.00039 -0.00578 -0.00771 0.00720 0.02146 14 4 C 1S -0.00092 -0.11644 0.04467 -0.10213 0.11467 15 2S 0.00006 0.11270 -0.03843 0.09291 -0.09855 16 2PX -0.00010 -0.00630 -0.04992 -0.04545 -0.08274 17 2PY -0.00003 -0.02140 0.02010 0.02502 -0.00413 18 2PZ 0.00015 -0.02771 0.00605 -0.01020 -0.03037 19 3S -0.00095 0.28697 -0.13315 0.30813 -0.41723 20 3PX 0.00005 0.00736 0.00675 -0.00118 -0.01881 21 3PY 0.00060 0.00359 0.00401 0.00119 0.00357 22 3PZ 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11 2S -0.12907 0.42481 -0.13805 1.15882 -0.45862 12 3 H 1S -0.11535 0.03418 0.52057 -0.40657 0.40907 13 2S 0.14290 -0.09525 -0.62593 0.62383 -0.43317 14 4 C 1S 0.02734 0.01096 -0.06578 0.00221 0.02934 15 2S -0.11966 -0.05419 0.32187 -0.01524 -0.23415 16 2PX -0.03550 -0.27442 -0.01145 -0.05005 -0.28821 17 2PY -0.20514 -0.04084 0.22451 0.22616 0.09591 18 2PZ -0.21869 0.08334 0.46988 0.09458 -0.18240 19 3S 0.22439 0.08322 -0.20844 0.11334 -0.15546 20 3PX -0.00758 0.67955 0.08287 0.46832 0.51990 21 3PY 0.43692 0.01636 -0.33965 -0.55597 -0.87600 22 3PZ 0.17492 -0.33144 -0.89482 -0.24994 0.75600 23 5 H 1S 0.22362 0.21493 -0.52403 0.02400 0.59833 24 2S -0.42117 -0.34539 0.70384 0.24760 -0.36951 25 6 H 1S 0.28648 -0.13470 -0.62827 0.01670 -0.14213 26 2S -0.26919 0.41414 0.99658 -0.01279 -0.34476 27 7 C 1S -0.02972 0.00063 0.00330 0.02420 -0.00285 28 2S 0.17507 -0.13260 -0.03815 -0.02098 -0.12079 29 2PX 0.33036 -0.46183 0.26565 0.29416 0.02136 30 2PY -0.41114 0.00693 -0.02706 0.17312 -0.14800 31 2PZ -0.39365 0.20940 0.04069 -0.09214 0.11714 32 3S -0.00149 -0.05448 0.20012 0.28781 0.45779 33 3PX -0.66222 1.08244 -0.42374 -0.99304 0.78205 34 3PY 0.69328 0.12498 -0.00682 -0.50922 0.91315 35 3PZ 0.71791 -0.49499 -0.05987 0.22947 -0.49789 36 8 H 1S -0.62833 0.07809 -0.14168 0.10860 -0.15894 37 2S 1.28496 -0.50183 0.21587 0.01217 0.09937 38 9 C 1S -0.01039 0.01160 0.00609 0.00976 -0.00835 39 2S 0.07948 0.05618 0.07421 0.03033 0.11673 40 2PX -0.16191 -0.25304 0.08711 -0.02656 0.37431 41 2PY 0.21731 0.34346 0.21867 0.09557 -0.34350 42 2PZ -0.32803 -0.27595 -0.03461 0.11756 0.06843 43 3S 0.33109 0.13827 -0.12398 -0.28173 -1.09319 44 3PX 0.25407 0.54414 0.17078 0.35783 -1.16794 45 3PY -0.57121 -0.90276 -0.65886 -0.29185 1.58254 46 3PZ 0.63308 0.53198 0.03350 -0.41361 -0.68575 47 10 H 1S -0.20768 -0.13127 -0.13111 0.07054 -0.39901 48 2S 0.59174 0.52826 0.29084 -0.25319 0.01423 49 11 C 1S 0.01876 0.01175 0.01075 0.00157 -0.00538 50 2S -0.12711 0.00599 0.01396 -0.00579 0.04440 51 2PX 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1S 0.07635 -0.31332 0.20038 0.19119 -0.16186 72 2S -0.06490 0.44343 -0.39775 -0.48877 -0.27430 73 16 H 1S 0.29908 -0.19134 0.16546 0.43880 0.20887 74 2S -0.50342 0.29858 -0.23360 -0.63349 0.03328 66 67 68 69 70 V V V V V Eigenvalues -- 1.59663 1.63885 1.66020 1.73927 1.77062 1 1 C 1S -0.01078 -0.00834 -0.00258 0.02051 -0.01567 2 2S -0.07462 0.10248 -0.17402 -0.23223 0.09856 3 2PX -0.35591 -0.06385 0.01180 0.04245 0.06727 4 2PY -0.21460 0.05577 -0.11777 0.14274 -0.10209 5 2PZ 0.15921 0.01868 -0.04349 0.04597 -0.04182 6 3S 0.83786 0.12692 0.73967 -0.54674 0.78344 7 3PX 1.31542 -0.35776 -0.76755 0.20336 -0.82535 8 3PY 0.33815 -0.39501 -0.04738 -0.17534 -0.28832 9 3PZ -0.95409 0.35574 0.52303 -0.23300 0.29158 10 2 H 1S 0.33486 -0.19714 -0.19843 0.15032 -0.18658 11 2S 0.05361 0.15599 -0.26428 0.09893 -0.20633 12 3 H 1S -0.44945 0.16432 0.26315 0.05149 0.03754 13 2S -0.31150 0.10987 -0.07212 -0.12156 0.15202 14 4 C 1S 0.01890 0.00754 -0.00015 0.01942 0.01013 15 2S -0.03492 0.04350 -0.22787 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0.47246 -0.48934 36 8 H 1S 0.11168 -0.49143 -0.29081 0.51391 -0.36990 37 2S -0.16740 -0.28873 -1.19807 0.20260 -0.43205 38 9 C 1S -0.00150 -0.00523 0.00594 0.00597 0.00300 39 2S 0.05609 0.63209 -0.52741 -0.30897 -0.33457 40 2PX 0.00517 0.09488 -0.10513 0.14512 0.25598 41 2PY -0.05954 0.04763 0.02455 -0.01627 -0.12096 42 2PZ -0.10129 -0.32707 0.20795 -0.25449 -0.10037 43 3S 0.06696 -0.91093 0.77122 0.32983 -0.06417 44 3PX -0.48303 -0.60618 0.67436 -0.86170 -1.07684 45 3PY 0.97126 -0.64063 -0.50824 -0.09508 0.52981 46 3PZ 0.31341 1.74962 -0.92791 1.64930 0.87668 47 10 H 1S -0.05808 0.47205 -0.14921 0.53991 0.33751 48 2S 0.06794 0.92021 -0.49924 0.40790 0.12960 49 11 C 1S -0.00466 -0.02097 0.01151 0.01419 0.01880 50 2S 0.00429 0.70109 -0.34934 -0.67933 -1.05467 51 2PX -0.08675 0.03997 0.06178 -0.02918 -0.07606 52 2PY 0.12883 -0.18069 0.03990 -0.00096 0.00868 53 2PZ 0.10540 0.12892 -0.11137 0.10345 0.09111 54 3S 0.67388 -1.46139 0.05012 0.74038 2.00189 55 3PX 0.25301 0.60662 -0.43292 0.71053 0.54774 56 3PY -0.03167 0.11535 -0.17632 -0.12627 0.13134 57 3PZ -0.78782 -1.11130 1.02268 -1.14535 -0.98031 58 12 H 1S 0.21064 0.23564 -0.22632 0.39471 0.33585 59 2S 0.11824 0.75290 -0.43392 0.09658 -0.15655 60 13 H 1S -0.22764 -0.51195 0.39094 -0.28929 -0.22706 61 2S -0.25911 0.21787 0.03673 -0.60002 -0.71301 62 14 C 1S 0.01576 0.00992 0.02053 0.01621 -0.01506 63 2S -0.34768 -0.23142 -0.76320 -0.74811 0.79668 64 2PX 0.02041 0.11117 0.17969 0.00631 0.03249 65 2PY -0.24915 -0.01276 0.02481 0.15693 -0.07705 66 2PZ -0.10623 -0.02876 -0.07013 0.03085 -0.04777 67 3S -0.95703 0.78063 1.77076 1.14087 -1.25162 68 3PX -0.63590 -0.16100 -0.17435 0.10217 -0.21417 69 3PY 1.01643 0.72794 1.00651 -1.30034 1.15384 70 3PZ 0.65919 0.17545 0.30183 -0.39505 0.44096 71 15 H 1S 0.46973 0.28504 0.43884 -0.27967 0.27056 72 2S 0.11739 -0.05559 -0.27476 -0.69487 0.59541 73 16 H 1S -0.16834 -0.16822 -0.21020 0.40861 -0.36133 74 2S -0.48305 -0.40232 -0.68347 0.00832 -0.02239 71 72 73 74 V V V V Eigenvalues -- 2.01318 2.08163 2.33005 2.48421 1 1 C 1S -0.00931 -0.02482 0.04353 0.09908 2 2S 0.81555 -0.17647 1.18544 1.61697 3 2PX 0.00932 0.03381 0.21265 -0.05992 4 2PY -0.09338 -0.12488 -0.03137 -0.03359 5 2PZ 0.03199 -0.03668 0.03407 -0.00732 6 3S -1.02308 1.11243 -2.86193 -4.69043 7 3PX 0.00143 -0.61295 0.49409 -0.57729 8 3PY 0.33905 -0.26680 0.70328 0.39446 9 3PZ 0.15748 0.15834 0.01977 -0.39111 10 2 H 1S -0.04168 -0.11529 0.20172 0.34357 11 2S 0.14300 -0.30207 0.28810 0.44374 12 3 H 1S 0.00222 -0.10113 0.20539 0.35770 13 2S 0.27502 0.13709 0.26595 0.39780 14 4 C 1S 0.00086 0.02723 0.03761 -0.10156 15 2S 0.91370 -0.00579 1.07016 -1.65818 16 2PX 0.00796 0.01144 -0.19929 -0.05560 17 2PY 0.03440 0.15162 -0.04444 0.00782 18 2PZ -0.08317 0.09336 -0.06630 0.01330 19 3S -1.47235 -0.96703 -2.59941 4.80098 20 3PX -0.24530 -0.50862 -0.59179 -0.45926 21 3PY -0.36861 0.21178 0.60893 -0.24602 22 3PZ 0.25161 -0.20364 0.30734 -0.60553 23 5 H 1S 0.13391 0.11589 0.17317 -0.35700 24 2S 0.42623 0.07035 0.08993 -0.42971 25 6 H 1S -0.08657 0.07333 0.20230 -0.37565 26 2S 0.25851 0.23184 0.30267 -0.41605 27 7 C 1S -0.00518 0.01499 -0.04202 -0.02296 28 2S 0.83250 1.05777 -1.03031 0.04463 29 2PX -0.15303 0.05653 0.06263 0.10264 30 2PY 0.02514 0.12122 -0.10479 0.02962 31 2PZ 0.07179 0.04941 -0.08702 0.03677 32 3S -2.24358 -2.63412 3.31915 0.60567 33 3PX 1.39065 0.26336 -0.29251 0.34664 34 3PY 0.33839 -0.78983 1.22995 0.91737 35 3PZ -0.56649 -0.41514 0.56271 0.00187 36 8 H 1S -0.05334 0.01419 0.01114 -0.03346 37 2S 0.09278 0.00681 0.01426 0.25529 38 9 C 1S -0.00571 -0.01477 -0.03888 0.02668 39 2S 0.50096 -1.31962 -0.95833 0.05949 40 2PX 0.01031 0.07263 0.11224 0.09042 41 2PY -0.11571 0.07840 -0.00812 -0.06543 42 2PZ 0.07424 -0.16378 -0.07596 0.04498 43 3S -1.25264 3.60238 2.84829 -0.90541 44 3PX -0.50624 -0.03536 -0.88161 0.64219 45 3PY 1.10523 -0.82688 0.15130 -0.36671 46 3PZ -0.37153 1.18417 0.97664 -0.67427 47 10 H 1S -0.08124 0.03960 -0.04832 0.01185 48 2S -0.02923 0.00884 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1.13613 7 3PX 0.40748 8 3PY 0.42736 9 3PZ 0.53855 10 2 H 1S 0.47312 11 2S 0.30822 12 3 H 1S 0.46996 13 2S 0.31172 14 4 C 1S 1.98937 15 2S 0.34538 16 2PX 0.52366 17 2PY 0.55092 18 2PZ 0.54033 19 3S 1.13553 20 3PX 0.35288 21 3PY 0.52039 22 3PZ 0.49540 23 5 H 1S 0.47054 24 2S 0.30652 25 6 H 1S 0.47193 26 2S 0.30379 27 7 C 1S 1.98803 28 2S 0.39516 29 2PX 0.59462 30 2PY 0.55577 31 2PZ 0.44267 32 3S 0.90954 33 3PX 0.35993 34 3PY 0.41767 35 3PZ 0.54044 36 8 H 1S 0.47752 37 2S 0.28794 38 9 C 1S 1.98806 39 2S 0.39434 40 2PX 0.48800 41 2PY 0.56530 42 2PZ 0.53858 43 3S 0.91242 44 3PX 0.44171 45 3PY 0.37095 46 3PZ 0.51083 47 10 H 1S 0.47840 48 2S 0.30204 49 11 C 1S 1.98722 50 2S 0.39640 51 2PX 0.49569 52 2PY 0.56380 53 2PZ 0.54181 54 3S 0.95073 55 3PX 0.53592 56 3PY 0.39812 57 3PZ 0.54887 58 12 H 1S 0.47690 59 2S 0.31466 60 13 H 1S 0.47797 61 2S 0.31186 62 14 C 1S 1.98720 63 2S 0.39592 64 2PX 0.58801 65 2PY 0.55799 66 2PZ 0.45577 67 3S 0.94889 68 3PX 0.36711 69 3PY 0.54403 70 3PZ 0.57690 71 15 H 1S 0.47805 72 2S 0.31347 73 16 H 1S 0.47749 74 2S 0.32094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462617 0.393967 0.383742 0.248879 -0.044833 -0.041346 2 H 0.393967 0.491650 -0.023283 -0.037497 -0.002189 -0.000746 3 H 0.383742 -0.023283 0.514268 -0.048719 -0.000459 0.003158 4 C 0.248879 -0.037497 -0.048719 5.455895 0.386854 0.388726 5 H -0.044833 -0.002189 -0.000459 0.386854 0.503806 -0.021919 6 H -0.041346 -0.000746 0.003158 0.388726 -0.021919 0.489422 7 C 0.265654 -0.050600 -0.048379 -0.090470 0.004085 -0.000313 8 H -0.039526 0.002172 -0.000048 -0.001726 0.000020 0.000338 9 C -0.091484 0.003525 -0.001453 0.270174 -0.048676 -0.048852 10 H 0.000039 -0.000037 0.001978 -0.040630 -0.000656 0.002209 11 C 0.000613 -0.000048 0.000181 -0.078896 0.001061 0.001849 12 H 0.000001 0.000000 0.000006 -0.001786 0.000054 0.002247 13 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 14 C -0.080368 0.001973 0.000665 0.000540 -0.000026 0.000863 15 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 16 H -0.001840 0.002395 0.000083 0.000012 -0.000001 0.000046 7 8 9 10 11 12 1 C 0.265654 -0.039526 -0.091484 0.000039 0.000613 0.000001 2 H -0.050600 0.002172 0.003525 -0.000037 -0.000048 0.000000 3 H -0.048379 -0.000048 -0.001453 0.001978 0.000181 0.000006 4 C -0.090470 -0.001726 0.270174 -0.040630 -0.078896 -0.001786 5 H 0.004085 0.000020 -0.048676 -0.000656 0.001061 0.000054 6 H -0.000313 0.000338 -0.048852 0.002209 0.001849 0.002247 7 C 5.290735 0.394987 -0.000178 0.000154 0.000109 0.000067 8 H 0.394987 0.441858 0.004261 0.000078 0.001675 0.000050 9 C -0.000178 0.004261 5.288894 0.397757 0.541973 -0.054378 10 H 0.000154 0.000078 0.397757 0.460408 -0.041061 0.002299 11 C 0.000109 0.001675 0.541973 -0.041061 5.195649 0.399406 12 H 0.000067 0.000050 -0.054378 0.002299 0.399406 0.464952 13 H 0.000002 0.000035 -0.051577 -0.002096 0.395995 -0.021370 14 C 0.544563 -0.038967 0.000198 0.000000 0.000054 0.000004 15 H -0.051775 -0.001941 0.000001 0.000000 0.000000 0.000000 16 H -0.054817 0.002189 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000071 -0.080368 0.002671 -0.001840 2 H 0.000001 0.001973 0.000058 0.002395 3 H 0.000000 0.000665 -0.000066 0.000083 4 C 0.002579 0.000540 -0.000070 0.000012 5 H -0.000063 -0.000026 0.000001 -0.000001 6 H 0.000054 0.000863 -0.000011 0.000046 7 C 0.000002 0.544563 -0.051775 -0.054817 8 H 0.000035 -0.038967 -0.001941 0.002189 9 C -0.051577 0.000198 0.000001 -0.000001 10 H -0.002096 0.000000 0.000000 0.000000 11 C 0.395995 0.000054 0.000000 0.000000 12 H -0.021370 0.000004 0.000000 0.000000 13 H 0.466343 0.000000 0.000000 0.000000 14 C 0.000000 5.195736 0.396778 0.399798 15 H 0.000000 0.396778 0.467851 -0.021973 16 H 0.000000 0.399798 -0.021973 0.472546 Mulliken atomic charges: 1 1 C -0.458715 2 H 0.218662 3 H 0.218327 4 C -0.453865 5 H 0.222940 6 H 0.224274 7 C -0.203826 8 H 0.234546 9 C -0.210184 10 H 0.219559 11 C -0.418559 12 H 0.208448 13 H 0.210168 14 C -0.421812 15 H 0.208476 16 H 0.201563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021727 4 C -0.006651 7 C 0.030719 9 C 0.009375 11 C 0.000057 14 C -0.011773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.099743 2 H -0.034443 3 H -0.025664 4 C 0.086278 5 H -0.042516 6 H -0.016445 7 C 0.001368 8 H 0.031153 9 C 0.018964 10 H 0.013690 11 C -0.136703 12 H 0.039317 13 H 0.033875 14 C -0.131017 15 H 0.030394 16 H 0.032005 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039636 2 H 0.000000 3 H 0.000000 4 C 0.027317 5 H 0.000000 6 H 0.000000 7 C 0.032521 8 H 0.000000 9 C 0.032654 10 H 0.000000 11 C -0.063512 12 H 0.000000 13 H 0.000000 14 C -0.068617 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 771.9381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2967 Z= -0.0515 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0522 YY= -37.4365 ZZ= -39.2180 XY= -0.8897 XZ= -2.1033 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1500 YY= 1.4658 ZZ= -0.3158 XY= -0.8897 XZ= -2.1033 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7477 YYY= -0.4752 ZZZ= -0.0852 XYY= -0.1283 XXY= -4.9239 XXZ= 1.0550 XZZ= 4.0025 YZZ= 0.8145 YYZ= 0.1329 XYZ= -1.8074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6838 YYYY= -212.9544 ZZZZ= -90.0063 XXXY= -11.2120 XXXZ= -30.3023 YYYX= 2.8025 YYYZ= 1.4216 ZZZX= -2.5841 ZZZY= -2.9684 XXYY= -148.5046 XXZZ= -145.8355 YYZZ= -50.9712 XXYZ= 1.2991 YYXZ= 0.0180 ZZXY= -3.3520 N-N= 2.176680400739D+02 E-N=-9.735528889475D+02 KE= 2.312810201579D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.173527 15.872996 2 O -11.168581 15.880978 3 O -11.168304 15.880214 4 O -11.167805 15.872268 5 O -11.158777 15.869269 6 O -11.154116 15.869262 7 O -1.099755 1.392128 8 O -1.049929 1.537638 9 O -0.977068 1.495023 10 O -0.865543 1.420441 11 O -0.766299 1.214902 12 O -0.747838 1.161886 13 O -0.652858 0.992441 14 O -0.637198 1.033497 15 O -0.600476 1.129616 16 O -0.597458 1.088653 17 O -0.548048 1.120906 18 O -0.522453 1.167998 19 O -0.507610 1.167645 20 O -0.473990 1.168053 21 O -0.464791 1.210676 22 O -0.369894 1.023397 23 O -0.352448 1.070623 24 V 0.184221 1.164726 25 V 0.196287 1.144943 26 V 0.291511 0.937924 27 V 0.300997 0.903255 28 V 0.306271 0.952011 29 V 0.309574 0.889072 30 V 0.332920 1.063519 31 V 0.358106 0.996655 32 V 0.363822 1.048999 33 V 0.375899 1.044305 34 V 0.381149 1.282870 35 V 0.389400 1.254505 36 V 0.435491 1.556956 37 V 0.505228 1.475232 38 V 0.525404 1.496857 39 V 0.598323 1.336245 40 V 0.606000 1.374838 41 V 0.866757 1.999259 42 V 0.874298 2.092968 43 V 0.942759 2.021556 44 V 0.950078 1.993898 45 V 0.969711 2.514951 46 V 1.013025 2.744763 47 V 1.027008 2.893106 48 V 1.040783 2.743085 49 V 1.086805 2.705776 50 V 1.103635 2.721451 51 V 1.115750 2.726230 52 V 1.119952 2.553502 53 V 1.140732 2.575481 54 V 1.172260 2.641914 55 V 1.194776 2.912281 56 V 1.295752 3.224461 57 V 1.315527 3.133770 58 V 1.347921 3.170880 59 V 1.349710 3.176879 60 V 1.383769 3.104388 61 V 1.400074 3.198103 62 V 1.403223 3.374239 63 V 1.436204 3.179763 64 V 1.446921 3.208891 65 V 1.537318 2.715450 66 V 1.596634 2.666579 67 V 1.638845 2.753750 68 V 1.660204 2.897935 69 V 1.739266 2.878529 70 V 1.770617 3.049071 71 V 2.013184 3.412462 72 V 2.081635 3.362472 73 V 2.330050 3.448096 74 V 2.484213 3.442433 Total kinetic energy from orbitals= 2.312810201579D+02 Exact polarizability: 68.878 -5.311 58.978 -9.050 -4.002 42.501 Approx polarizability: 51.606 -4.500 51.035 -8.484 -4.411 39.059 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 --- -2.2170 -0.6425 -0.0009 -0.0009 -0.0004 1.6686 Low frequencies --- 74.5717 105.0296 130.5942 Diagonal vibrational polarizability: 3.2439326 1.3604233 2.8274567 Diagonal vibrational hyperpolarizability: 57.9892292 -10.5777805 9.6964911 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 -- 74.5716 105.0296 130.5942 Red. masses -- 2.7442 2.1163 2.2095 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0502 0.0855 Raman Activ -- 13.1446 6.6570 3.8130 Depolar (P) -- 0.7375 0.7463 0.7450 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.06 0.04 -0.06 -0.03 -0.02 0.06 0.14 2 1 0.03 -0.02 0.03 0.00 -0.01 -0.15 -0.02 -0.03 0.28 3 1 -0.02 -0.13 0.03 0.06 -0.19 -0.07 -0.17 0.16 0.15 4 6 0.02 -0.06 0.01 0.02 0.07 0.02 0.08 0.11 -0.05 5 1 0.01 -0.06 0.01 -0.06 0.10 0.00 0.15 0.11 -0.25 6 1 0.08 -0.08 0.01 0.02 0.08 0.02 0.20 0.27 0.04 7 6 -0.06 -0.05 0.13 0.07 -0.08 0.13 0.09 0.01 0.08 8 1 0.02 -0.15 0.39 0.17 -0.17 0.40 0.21 0.06 0.16 9 6 0.02 -0.02 -0.05 0.07 0.12 0.04 -0.08 -0.07 -0.08 10 1 -0.14 -0.07 -0.11 0.28 0.28 0.17 -0.22 -0.27 -0.19 11 6 0.21 0.09 -0.02 -0.15 -0.05 -0.10 -0.08 -0.03 0.04 12 1 0.38 0.14 0.05 -0.37 -0.22 -0.23 0.04 0.17 0.16 13 1 0.21 0.13 -0.06 -0.13 -0.03 -0.09 -0.21 -0.19 0.02 14 6 -0.20 0.10 -0.12 -0.03 0.01 -0.05 0.02 -0.09 -0.13 15 1 -0.25 0.12 -0.08 -0.01 -0.01 0.07 0.11 -0.12 -0.21 16 1 -0.28 0.22 -0.39 -0.14 0.10 -0.32 -0.12 -0.14 -0.22 4 5 6 A A A Frequencies -- 290.7161 381.5334 447.0372 Red. masses -- 2.0311 1.9937 1.9656 Frc consts -- 0.1011 0.1710 0.2314 IR Inten -- 0.1902 3.6247 0.7335 Raman Activ -- 3.0711 8.9690 3.4560 Depolar (P) -- 0.7093 0.6857 0.1199 Depolar (U) -- 0.8299 0.8136 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 2 1 0.03 -0.13 0.29 0.03 0.20 0.02 0.02 0.16 -0.22 3 1 -0.23 0.09 0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 4 6 0.09 0.04 -0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 5 1 0.01 0.08 -0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 6 1 0.21 0.13 -0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 7 6 -0.11 -0.02 -0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 8 1 -0.24 0.03 -0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 9 6 0.17 0.05 -0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 10 1 0.42 0.12 0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 11 6 0.00 -0.01 0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 12 1 -0.27 -0.04 -0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 13 1 0.11 -0.04 0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 14 6 -0.10 -0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 15 1 -0.20 0.03 -0.20 0.31 -0.24 0.10 0.04 -0.12 -0.14 16 1 0.02 -0.08 0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 7 8 9 A A A Frequencies -- 505.4438 678.9588 761.5728 Red. masses -- 1.8145 1.4512 1.4996 Frc consts -- 0.2731 0.3941 0.5124 IR Inten -- 0.5875 6.3211 20.0117 Raman Activ -- 4.3167 8.3001 10.2259 Depolar (P) -- 0.7498 0.5482 0.7500 Depolar (U) -- 0.8570 0.7082 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 -0.07 0.02 -0.04 2 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 -0.07 0.01 -0.02 3 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 -0.25 -0.08 -0.10 4 6 0.09 -0.03 0.06 0.05 0.02 0.03 -0.06 0.02 -0.05 5 1 0.04 -0.04 0.24 -0.08 0.05 0.17 -0.11 0.00 0.28 6 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 -0.24 -0.22 -0.18 7 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 0.07 -0.01 0.12 8 1 -0.14 0.07 -0.08 0.05 -0.10 0.17 -0.03 0.09 -0.15 9 6 0.02 0.06 -0.08 0.11 0.05 0.03 0.09 0.03 0.03 10 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 -0.03 -0.14 -0.07 11 6 -0.08 0.06 0.03 0.00 -0.03 0.00 0.02 -0.04 0.00 12 1 -0.07 0.31 0.14 0.24 0.17 0.15 0.22 0.06 0.10 13 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 -0.26 -0.23 -0.18 14 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 15 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 -0.20 0.14 -0.47 16 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 0.16 -0.05 0.26 10 11 12 A A A Frequencies -- 885.7492 902.8452 1040.6247 Red. masses -- 2.2944 2.0438 1.7128 Frc consts -- 1.0606 0.9816 1.0928 IR Inten -- 1.9219 1.7993 2.6269 Raman Activ -- 14.8783 2.6043 1.9819 Depolar (P) -- 0.1873 0.6486 0.7465 Depolar (U) -- 0.3156 0.7869 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.00 0.13 0.12 -0.08 -0.10 0.07 0.04 2 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 0.04 0.35 -0.18 3 1 0.13 -0.11 -0.05 -0.23 0.36 -0.05 0.09 -0.23 -0.05 4 6 0.04 0.14 0.15 0.10 0.05 -0.06 0.09 -0.13 -0.06 5 1 0.21 0.05 0.33 0.30 -0.07 0.32 0.16 -0.13 -0.22 6 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 0.25 -0.01 0.01 7 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 -0.02 -0.01 8 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 0.23 0.19 -0.06 9 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 -0.01 0.04 0.07 10 1 0.12 0.00 -0.07 0.00 -0.02 0.09 0.02 0.01 0.07 11 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 -0.04 0.05 0.03 12 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 0.14 -0.08 0.01 13 1 0.26 -0.09 0.28 0.07 0.32 -0.10 -0.24 0.11 -0.26 14 6 -0.02 -0.04 0.00 -0.07 -0.06 0.02 0.01 -0.06 -0.02 15 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 -0.33 0.08 0.18 16 1 0.21 0.16 -0.01 0.01 0.00 0.04 0.31 0.23 -0.06 13 14 15 A A A Frequencies -- 1065.7328 1082.4380 1110.5456 Red. masses -- 1.7299 1.9893 1.2485 Frc consts -- 1.1576 1.3732 0.9072 IR Inten -- 4.3058 8.8209 92.7656 Raman Activ -- 4.8251 10.6660 1.4191 Depolar (P) -- 0.7449 0.4807 0.7117 Depolar (U) -- 0.8538 0.6492 0.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 0.00 0.12 0.00 0.16 0.00 0.01 -0.02 2 1 0.21 0.12 0.13 0.13 0.20 -0.11 -0.01 -0.01 0.01 3 1 0.16 0.25 0.06 0.30 -0.19 0.11 -0.05 0.03 -0.01 4 6 -0.14 -0.06 0.00 -0.14 0.10 -0.10 0.01 -0.01 0.01 5 1 -0.08 -0.03 -0.33 -0.28 0.10 0.24 0.03 -0.02 -0.04 6 1 -0.21 0.31 0.15 -0.06 -0.21 -0.23 -0.02 0.03 0.02 7 6 0.00 -0.06 0.01 -0.02 -0.01 -0.04 0.01 -0.01 0.02 8 1 0.07 -0.03 0.02 0.07 0.05 -0.03 0.12 -0.07 0.26 9 6 0.04 0.01 0.00 0.02 -0.01 -0.03 0.00 0.00 0.01 10 1 -0.14 0.19 0.02 0.20 -0.29 -0.11 0.03 0.10 0.05 11 6 0.05 -0.01 -0.04 -0.01 -0.02 0.04 -0.02 -0.02 -0.02 12 1 -0.19 0.26 0.03 0.17 -0.27 -0.03 0.13 0.17 0.10 13 1 -0.08 -0.39 0.13 -0.02 0.16 -0.16 0.09 0.02 0.08 14 6 -0.03 -0.07 0.02 -0.02 -0.03 -0.03 -0.06 0.03 -0.12 15 1 -0.33 0.06 -0.01 -0.04 -0.05 0.37 0.19 -0.10 0.38 16 1 0.13 0.10 -0.02 0.13 0.08 0.00 0.32 -0.19 0.69 16 17 18 A A A Frequencies -- 1113.8765 1166.5146 1168.5818 Red. masses -- 1.2461 1.1668 1.2073 Frc consts -- 0.9109 0.9355 0.9713 IR Inten -- 58.5933 1.0074 3.3586 Raman Activ -- 1.9823 5.5936 2.6082 Depolar (P) -- 0.7390 0.7321 0.6817 Depolar (U) -- 0.8499 0.8453 0.8108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 2 1 -0.03 -0.03 0.00 -0.04 -0.01 -0.03 -0.10 -0.04 -0.06 3 1 -0.03 0.01 -0.01 0.11 0.11 0.05 0.11 0.06 0.05 4 6 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 5 1 0.04 -0.01 0.02 -0.10 0.02 -0.02 0.05 -0.01 -0.01 6 1 0.02 0.00 0.01 0.13 -0.01 0.02 0.05 -0.03 -0.01 7 6 0.01 0.00 0.01 -0.03 0.01 -0.07 -0.02 -0.01 -0.05 8 1 0.00 -0.03 0.05 0.26 -0.16 0.57 0.08 -0.16 0.33 9 6 -0.01 -0.01 0.00 0.05 0.03 0.01 -0.06 -0.05 -0.05 10 1 -0.22 -0.16 -0.12 -0.22 -0.28 -0.19 0.55 0.30 0.26 11 6 0.10 0.08 0.06 -0.04 -0.02 0.00 0.04 0.04 0.04 12 1 -0.57 -0.43 -0.33 -0.02 -0.14 -0.05 0.16 0.02 0.06 13 1 -0.32 -0.24 -0.19 0.17 0.22 0.05 -0.36 -0.19 -0.25 14 6 -0.02 0.02 -0.03 0.02 -0.01 0.05 0.01 0.01 0.03 15 1 0.09 -0.04 0.10 -0.18 0.10 -0.40 -0.01 0.04 -0.26 16 1 0.06 -0.07 0.19 0.06 -0.06 0.18 -0.05 -0.08 0.10 19 20 21 A A A Frequencies -- 1222.3317 1269.0754 1373.3889 Red. masses -- 1.5114 1.7414 1.3086 Frc consts -- 1.3304 1.6525 1.4543 IR Inten -- 2.9758 4.0915 0.5445 Raman Activ -- 0.7554 5.7496 13.1199 Depolar (P) -- 0.5347 0.3194 0.5704 Depolar (U) -- 0.6968 0.4841 0.7265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 2 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 3 1 0.31 0.28 0.10 0.05 -0.28 0.01 0.37 0.28 0.14 4 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 5 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 6 1 0.29 0.06 0.13 -0.13 -0.06 -0.17 0.52 -0.30 -0.14 7 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 8 1 -0.33 -0.21 -0.25 -0.14 -0.28 0.08 -0.01 0.03 -0.05 9 6 0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 0.08 10 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 11 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 12 1 0.18 -0.16 0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 13 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 14 6 -0.02 0.06 -0.01 0.02 0.07 0.02 -0.01 -0.01 0.00 15 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 -0.06 0.01 0.00 16 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 1401.0355 1462.3743 1466.1144 Red. masses -- 1.2354 1.2498 1.2666 Frc consts -- 1.4287 1.5747 1.6041 IR Inten -- 0.8851 0.2950 0.4533 Raman Activ -- 16.5865 31.0204 30.9969 Depolar (P) -- 0.6678 0.7498 0.2447 Depolar (U) -- 0.8008 0.8570 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.04 0.03 0.01 0.00 -0.01 0.00 2 1 0.55 0.46 0.19 -0.11 -0.04 -0.07 -0.05 -0.06 -0.02 3 1 -0.17 -0.16 -0.10 -0.24 -0.09 -0.08 0.09 0.05 0.03 4 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 0.02 0.00 -0.01 5 1 -0.49 0.18 0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 6 1 -0.02 0.03 0.05 0.24 -0.06 0.00 -0.10 0.00 -0.03 7 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 0.04 -0.05 -0.03 8 1 -0.03 -0.13 0.01 -0.35 -0.26 0.11 0.54 0.40 -0.17 9 6 -0.02 -0.01 -0.03 0.01 0.03 -0.06 0.02 0.02 -0.05 10 1 0.02 0.04 0.01 -0.40 0.53 0.04 -0.31 0.40 0.02 11 6 0.01 -0.01 0.01 0.00 -0.06 0.07 -0.01 -0.04 0.06 12 1 0.01 -0.06 -0.01 0.21 -0.29 0.03 0.15 -0.22 0.02 13 1 0.02 0.01 0.01 0.00 -0.03 0.03 -0.01 0.02 -0.01 14 6 0.02 0.05 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.05 15 1 0.20 -0.02 -0.11 -0.02 0.00 0.02 -0.01 0.01 0.01 16 1 -0.07 -0.06 0.03 0.18 0.11 -0.07 -0.31 -0.18 0.10 25 26 27 A A A Frequencies -- 1479.1814 1506.8198 1613.5479 Red. masses -- 1.2490 1.3153 1.1752 Frc consts -- 1.6101 1.7595 1.8026 IR Inten -- 1.2593 3.5015 2.8629 Raman Activ -- 5.9249 3.0822 15.9643 Depolar (P) -- 0.6391 0.7500 0.2886 Depolar (U) -- 0.7798 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.02 -0.08 -0.08 -0.05 -0.02 0.01 0.00 2 1 0.06 -0.03 0.04 0.48 0.24 0.23 0.03 -0.05 0.13 3 1 -0.49 -0.20 -0.20 0.33 0.20 0.13 0.08 -0.15 -0.03 4 6 -0.10 0.01 0.03 -0.08 0.06 0.00 0.02 -0.01 0.02 5 1 0.18 -0.08 0.02 0.57 -0.17 0.08 0.07 -0.01 -0.17 6 1 0.68 -0.12 0.09 0.17 -0.06 -0.01 -0.14 -0.07 -0.04 7 6 0.00 -0.03 -0.03 -0.02 -0.01 0.02 0.04 0.03 -0.02 8 1 0.22 0.15 -0.05 -0.03 0.00 0.01 -0.09 -0.10 0.03 9 6 -0.02 0.01 0.03 0.02 0.02 -0.02 -0.06 0.08 0.00 10 1 0.12 -0.14 0.00 -0.08 0.10 -0.02 0.16 -0.18 -0.06 11 6 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 12 1 0.00 0.04 0.00 0.09 -0.10 0.01 0.34 -0.38 -0.10 13 1 0.01 -0.10 0.06 -0.01 -0.04 0.02 0.07 -0.41 0.42 14 6 -0.02 0.02 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.01 0.11 -0.02 -0.08 -0.26 0.09 0.15 16 1 -0.12 -0.06 0.02 0.12 0.08 -0.01 -0.19 -0.19 0.04 28 29 30 A A A Frequencies -- 1618.3222 1648.5023 1649.5427 Red. masses -- 1.1853 1.0902 1.0987 Frc consts -- 1.8290 1.7455 1.7614 IR Inten -- 2.1571 14.1144 4.4209 Raman Activ -- 17.2310 18.4988 6.5565 Depolar (P) -- 0.7043 0.7413 0.6471 Depolar (U) -- 0.8265 0.8514 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 2 1 0.14 0.04 0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 3 1 0.06 -0.12 -0.03 0.34 -0.42 -0.12 -0.20 0.33 0.10 4 6 -0.02 0.01 -0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 5 1 0.03 -0.01 0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 6 1 0.11 0.02 0.02 0.10 0.38 0.16 0.08 0.51 0.21 7 6 0.08 0.05 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 8 1 -0.17 -0.19 0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 9 6 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 10 1 -0.09 0.10 0.03 0.00 0.01 0.00 0.05 -0.04 0.00 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.18 0.21 0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 13 1 -0.04 0.23 -0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 14 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.49 0.18 0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 16 1 -0.37 -0.37 0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 31 32 33 A A A Frequencies -- 1855.3211 1856.2218 3187.4497 Red. masses -- 4.0185 4.0192 1.0633 Frc consts -- 8.1498 8.1591 6.3652 IR Inten -- 6.9598 7.0142 22.0387 Raman Activ -- 23.1794 24.5697 57.1755 Depolar (P) -- 0.1501 0.1555 0.5164 Depolar (U) -- 0.2610 0.2692 0.6811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 2 1 0.00 0.00 -0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 3 1 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.74 4 6 0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 5 1 0.12 -0.06 -0.06 0.01 -0.01 0.01 0.14 0.42 0.05 6 1 -0.12 0.09 0.04 0.02 0.01 0.01 -0.01 -0.04 0.07 7 6 -0.01 0.00 0.00 0.33 0.14 -0.13 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.16 -0.38 -0.02 0.01 0.00 0.00 9 6 -0.20 0.32 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.28 -0.20 -0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.16 -0.30 0.10 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.36 0.26 0.28 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.12 0.16 -0.43 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 16 1 0.00 -0.01 0.00 0.21 0.49 0.02 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 3196.3122 3237.6614 3251.1383 Red. masses -- 1.0640 1.0967 1.0978 Frc consts -- 6.4047 6.7732 6.8367 IR Inten -- 32.1151 23.0248 19.7091 Raman Activ -- 146.3319 98.3797 33.6665 Depolar (P) -- 0.1218 0.5744 0.6053 Depolar (U) -- 0.2172 0.7297 0.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 2 1 -0.03 0.03 0.03 -0.53 0.56 0.40 -0.18 0.18 0.13 3 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 4 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 5 1 0.25 0.73 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 6 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 -0.11 -0.34 0.77 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 3301.4383 3307.7629 3315.7109 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9012 6.8390 6.9894 IR Inten -- 22.1322 13.4589 5.1699 Raman Activ -- 27.6147 65.8549 125.1572 Depolar (P) -- 0.7459 0.1160 0.1399 Depolar (U) -- 0.8545 0.2079 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.00 3 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 6 1 -0.02 -0.06 0.13 0.00 0.00 0.00 0.01 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.11 0.15 0.09 0.00 0.00 0.00 9 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 10 1 -0.20 -0.31 0.73 0.00 0.00 0.01 0.12 0.19 -0.45 11 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 12 1 -0.07 -0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 13 1 0.30 -0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 14 6 0.00 0.00 0.00 0.06 0.01 -0.03 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.24 -0.59 -0.04 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 -0.41 0.52 0.33 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9630 3384.3635 3386.3346 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1619 7.5125 7.5277 IR Inten -- 4.2779 23.1639 21.1810 Raman Activ -- 71.6730 60.6951 69.4492 Depolar (P) -- 0.3177 0.5756 0.6131 Depolar (U) -- 0.4822 0.7306 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.04 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 3 1 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 7 6 0.05 -0.05 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 -0.51 0.67 0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 12 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 13 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 14 6 -0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 -0.03 -0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 16 1 0.18 -0.22 -0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 257.62371 934.754581087.29292 X 0.99995 -0.00733 -0.00733 Y 0.00731 0.99997 -0.00336 Z 0.00736 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33620 0.09266 0.07966 Rotational constants (GHZ): 7.00534 1.93071 1.65985 Zero-point vibrational energy 402162.3 (Joules/Mol) 96.11909 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.29 151.11 187.90 418.28 548.94 (Kelvin) 643.19 727.22 976.87 1095.73 1274.39 1298.99 1497.22 1533.35 1557.38 1597.83 1602.62 1678.35 1681.33 1758.66 1825.91 1976.00 2015.78 2104.03 2109.41 2128.21 2167.97 2321.53 2328.40 2371.82 2373.32 2669.39 2670.69 4586.02 4598.77 4658.27 4677.66 4750.03 4759.13 4770.56 4796.82 4869.34 4872.17 Zero-point correction= 0.153176 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.305 15.758 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.937 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.747921D-56 -56.126144 -129.235223 Total V=0 0.213576D+15 14.329553 32.995014 Vib (Bot) 0.139700D-68 -68.854803 -158.544042 Vib (Bot) 1 0.276393D+01 0.441527 1.016654 Vib (Bot) 2 0.195205D+01 0.290491 0.668881 Vib (Bot) 3 0.156083D+01 0.193355 0.445216 Vib (Bot) 4 0.657544D+00 -0.182075 -0.419244 Vib (Bot) 5 0.473383D+00 -0.324787 -0.747850 Vib (Bot) 6 0.384529D+00 -0.415070 -0.955735 Vib (Bot) 7 0.323592D+00 -0.490003 -1.128273 Vib (V=0) 0.398927D+02 1.600894 3.686194 Vib (V=0) 1 0.330879D+01 0.519670 1.196584 Vib (V=0) 2 0.251507D+01 0.400550 0.922301 Vib (V=0) 3 0.213896D+01 0.330202 0.760318 Vib (V=0) 4 0.132605D+01 0.122561 0.282207 Vib (V=0) 5 0.118854D+01 0.075015 0.172728 Vib (V=0) 6 0.113076D+01 0.053372 0.122893 Vib (V=0) 7 0.109558D+01 0.039643 0.091281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183173D+06 5.262861 12.118186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042248 -0.000010723 0.000015200 2 1 -0.000000397 -0.000002107 0.000004142 3 1 -0.000001530 0.000009309 -0.000015429 4 6 -0.000047151 -0.000009624 -0.000018659 5 1 0.000011704 -0.000000600 -0.000000150 6 1 0.000006682 -0.000002604 0.000006418 7 6 -0.000036296 0.000009379 -0.000025406 8 1 0.000002878 0.000001719 0.000009378 9 6 0.000008498 0.000009954 0.000000837 10 1 0.000005479 0.000006234 0.000001430 11 6 -0.000011971 -0.000009352 -0.000000356 12 1 0.000008827 0.000007279 0.000005842 13 1 -0.000000430 0.000001585 -0.000001295 14 6 0.000027468 -0.000018153 0.000051898 15 1 -0.000009685 0.000001491 -0.000017516 16 1 -0.000006326 0.000006214 -0.000016334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051898 RMS 0.000016261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00057 0.00088 0.00155 0.00666 0.01127 Eigenvalues --- 0.01548 0.01807 0.03257 0.03646 0.05692 Eigenvalues --- 0.05835 0.06060 0.06279 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12092 0.12691 Eigenvalues --- 0.15675 0.16952 0.18737 0.19659 0.22055 Eigenvalues --- 0.24973 0.28084 0.28929 0.35946 0.43707 Eigenvalues --- 0.56902 0.62330 0.68912 0.74188 0.83150 Eigenvalues --- 0.84678 0.90134 0.96583 1.06350 1.06868 Eigenvalues --- 1.69910 1.70366 Angle between quadratic step and forces= 81.76 degrees. Linear search not attempted -- first point. TrRot= -0.000013 -0.000017 0.000001 0.000000 0.000008 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.32814 0.00004 0.00000 0.00003 0.00002 -1.32813 Y1 1.81095 -0.00001 0.00000 -0.00026 -0.00028 1.81066 Z1 -0.49617 0.00002 0.00000 0.00000 0.00001 -0.49616 X2 -2.57533 0.00000 0.00000 0.00021 0.00020 -2.57513 Y2 3.13628 0.00000 0.00000 -0.00011 -0.00013 3.13616 Z2 0.44562 0.00000 0.00000 0.00004 0.00006 0.44568 X3 -1.01296 0.00000 0.00000 0.00001 -0.00002 -1.01298 Y3 2.50599 0.00001 0.00000 -0.00026 -0.00028 2.50571 Z3 -2.40357 -0.00002 0.00000 -0.00005 -0.00004 -2.40361 X4 1.24674 -0.00005 0.00000 -0.00012 -0.00013 1.24661 Y4 1.73232 -0.00001 0.00000 -0.00052 -0.00054 1.73178 Z4 0.91104 -0.00002 0.00000 -0.00001 -0.00002 0.91101 X5 1.90898 0.00001 0.00000 -0.00005 -0.00006 1.90892 Y5 3.65976 0.00000 0.00000 -0.00058 -0.00059 3.65916 Z5 1.16309 0.00000 0.00000 0.00039 0.00037 1.16346 X6 0.97399 0.00001 0.00000 -0.00002 -0.00001 0.97398 Y6 0.91341 0.00000 0.00000 -0.00086 -0.00088 0.91253 Z6 2.76798 0.00001 0.00000 -0.00013 -0.00014 2.76785 X7 -2.55539 -0.00004 0.00000 -0.00048 -0.00050 -2.55589 Y7 -0.75978 0.00001 0.00000 -0.00006 -0.00008 -0.75986 Z7 -0.59949 -0.00003 0.00000 0.00011 0.00013 -0.59936 X8 -1.45993 0.00000 0.00000 -0.00048 -0.00051 -1.46044 Y8 -2.21835 0.00000 0.00000 -0.00039 -0.00041 -2.21876 Z8 -1.49389 0.00001 0.00000 0.00065 0.00066 -1.49323 X9 3.20673 0.00001 0.00000 0.00016 0.00015 3.20688 Y9 0.25594 0.00001 0.00000 -0.00005 -0.00006 0.25588 Z9 -0.54257 0.00000 0.00000 -0.00012 -0.00015 -0.54272 X10 3.69574 0.00001 0.00000 -0.00013 -0.00016 3.69558 Y10 1.01931 0.00001 0.00000 0.00006 0.00005 1.01935 Z10 -2.36529 0.00000 0.00000 -0.00016 -0.00019 -2.36548 X11 4.29989 -0.00001 0.00000 0.00086 0.00084 4.30073 Y11 -1.83305 -0.00001 0.00000 0.00035 0.00033 -1.83272 Z11 0.25123 0.00000 0.00000 -0.00003 -0.00006 0.25117 X12 3.86004 0.00001 0.00000 0.00147 0.00147 3.86151 Y12 -2.65053 0.00001 0.00000 0.00054 0.00052 -2.65001 Z12 2.05705 0.00001 0.00000 0.00020 0.00018 2.05722 X13 5.68225 0.00000 0.00000 0.00109 0.00107 5.68332 Y13 -2.80929 0.00000 0.00000 0.00071 0.00070 -2.80859 Z13 -0.86724 0.00000 0.00000 -0.00005 -0.00009 -0.86733 X14 -4.79515 0.00003 0.00000 -0.00059 -0.00060 -4.79575 Y14 -1.29192 -0.00002 0.00000 0.00036 0.00034 -1.29158 Z14 0.34273 0.00005 0.00000 0.00007 0.00010 0.34283 X15 -5.58248 -0.00001 0.00000 -0.00106 -0.00107 -5.58356 Y15 -3.15850 0.00000 0.00000 0.00056 0.00055 -3.15796 Z15 0.23718 -0.00002 0.00000 -0.00019 -0.00014 0.23703 X16 -5.93831 -0.00001 0.00000 -0.00069 -0.00069 -5.93900 Y16 0.11515 0.00001 0.00000 0.00080 0.00078 0.11593 Z16 1.25851 -0.00002 0.00000 -0.00073 -0.00069 1.25782 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-2.742935D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-01|Freq|RHF|3-21G|C6H10|KMT07|13-Feb-2010|0||# freq hf/3-21g geom=connectivity pop=full||khaiming_react_gauche3_mo||0,1|C ,-0.702823,0.958312,-0.262562|H,-1.362805,1.65965,0.235812|H,-0.536036 ,1.326111,-1.271912|C,0.659744,0.916705,0.4821|H,1.010187,1.93666,0.61 548|H,0.515414,0.483355,1.464753|C,-1.352255,-0.402058,-0.317238|H,-0. 772564,-1.1739,-0.790534|C,1.696929,0.13544,-0.287118|H,1.9557,0.53939 4,-1.251657|C,2.275404,-0.970007,0.132946|H,2.042644,-1.402599,1.08854 3|H,3.006917,-1.48661,-0.458921|C,-2.537486,-0.683656,0.181364|H,-2.95 4123,-1.671407,0.125509|H,-3.142418,0.060936,0.665973||Version=IA32W-G 09RevA.02|State=1-A|HF=-231.6926612|RMSD=2.644e-009|RMSF=1.626e-005|Ze roPoint=0.1531755|Thermal=0.1600146|Dipole=0.0624722,0.1167174,-0.0202 769|DipoleDeriv=0.0632523,-0.0265854,0.0037937,0.0344643,0.0724491,-0. 056005,0.0500638,-0.0755033,0.1635283,-0.0857426,0.1188306,0.0428647,0 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 21:21:43 2010.