Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ceh15\Labs\2nd Year\Term 3 Inorganic Computational\Ben zene\ceh15_benzene_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; ----------------- Benzene Frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.4065 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56168 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00002 H -1.81312 1.69536 -0.00006 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396312 0.000000 5 C 2.418283 2.792353 2.418264 1.396085 0.000000 6 C 1.396112 2.418270 2.792395 2.418294 1.396287 7 H 1.086063 2.155336 3.402422 3.878488 3.402504 8 H 2.155284 1.086072 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878482 3.402370 2.155283 1.086057 2.155300 11 H 3.402399 3.878419 3.402493 2.155235 1.086066 12 H 2.155274 3.402504 3.878460 3.402405 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155262 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086064 2.482357 4.299385 4.964517 4.299438 11 12 11 H 0.000000 12 H 2.482150 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 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 -1.335934 0.405822 -0.000004 2 6 0 -0.316399 1.359854 -0.000067 3 6 0 1.019404 0.954034 0.000055 4 6 0 1.335899 -0.405935 -0.000008 5 6 0 0.316513 -1.359825 -0.000061 6 6 0 -1.019483 -0.953952 0.000057 7 1 0 -2.375071 0.721618 0.000065 8 1 0 -0.562706 2.417629 -0.000078 9 1 0 1.812495 1.696009 0.000148 10 1 0 2.375110 -0.721467 -0.000009 11 1 0 0.562571 -2.417651 -0.000015 12 1 0 -1.812397 -1.696127 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908677 5.6907073 2.8453938 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654267493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258204128 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775175D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 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=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.59D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.76D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.40D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.15D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40668 -0.52609 0.22646 0.52494 -0.23129 2 2S 0.01982 -0.02607 0.01122 0.02641 -0.01164 3 2PX -0.00013 -0.00004 -0.00008 0.00013 -0.00013 4 2PY 0.00004 -0.00011 -0.00026 -0.00014 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00532 -0.00230 -0.01060 0.00468 7 3PX 0.00033 0.00056 0.00023 -0.00212 0.00140 8 3PY -0.00010 0.00045 0.00137 0.00127 0.00099 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00499 -0.00217 -0.00469 0.00199 11 4YY -0.00403 0.00509 -0.00217 -0.00458 0.00209 12 4ZZ -0.00408 0.00511 -0.00220 -0.00498 0.00219 13 4XY -0.00004 0.00002 -0.00005 -0.00002 -0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40522 -0.06534 0.56889 -0.06237 0.57035 17 2S 0.01975 -0.00324 0.02819 -0.00314 0.02870 18 2PX -0.00003 -0.00029 -0.00003 0.00022 0.00007 19 2PY 0.00013 -0.00007 -0.00001 0.00007 -0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 0.00065 -0.00573 0.00128 -0.01149 22 3PX 0.00008 0.00146 0.00007 -0.00137 -0.00074 23 3PY -0.00034 0.00029 0.00046 -0.00062 0.00249 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00062 -0.00550 0.00060 -0.00499 26 4YY -0.00392 0.00064 -0.00541 0.00050 -0.00508 27 4ZZ -0.00406 0.00063 -0.00553 0.00059 -0.00541 28 4XY -0.00003 0.00004 -0.00002 -0.00012 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40458 0.45981 0.34242 -0.46210 -0.33898 32 2S 0.01971 0.02279 0.01697 -0.02325 -0.01706 33 2PX 0.00010 -0.00012 0.00016 0.00001 0.00021 34 2PY 0.00009 0.00013 -0.00018 0.00020 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00463 -0.00347 0.00928 0.00683 37 3PX -0.00026 0.00087 -0.00063 -0.00092 -0.00194 38 3PY -0.00024 -0.00042 0.00106 -0.00206 -0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00438 -0.00331 0.00415 0.00290 41 4YY -0.00397 -0.00443 -0.00325 0.00401 0.00309 42 4ZZ -0.00406 -0.00447 -0.00333 0.00438 0.00321 43 4XY 0.00007 0.00005 0.00004 0.00003 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40433 0.52694 -0.22749 0.52353 -0.23153 47 2S 0.01970 0.02611 -0.01127 0.02634 -0.01165 48 2PX 0.00013 -0.00004 -0.00008 -0.00013 0.00013 49 2PY -0.00004 -0.00011 -0.00026 0.00014 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 -0.00532 0.00231 -0.01052 0.00465 52 3PX -0.00033 0.00056 0.00023 0.00208 -0.00139 53 3PY 0.00010 0.00045 0.00137 -0.00126 -0.00099 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00391 -0.00500 0.00218 -0.00468 0.00200 56 4YY -0.00401 -0.00510 0.00218 -0.00457 0.00209 57 4ZZ -0.00405 -0.00512 0.00221 -0.00496 0.00219 58 4XY -0.00004 -0.00002 0.00005 -0.00002 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40398 0.06831 -0.56866 -0.06080 0.57037 62 2S 0.01968 0.00338 -0.02818 -0.00306 0.02870 63 2PX 0.00003 -0.00029 -0.00003 -0.00022 -0.00006 64 2PY -0.00013 -0.00007 -0.00001 -0.00007 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 -0.00069 0.00572 0.00120 -0.01147 67 3PX -0.00008 0.00146 0.00007 0.00137 0.00074 68 3PY 0.00034 0.00029 0.00045 0.00059 -0.00247 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00064 0.00550 0.00059 -0.00500 71 4YY -0.00391 -0.00067 0.00540 0.00049 -0.00508 72 4ZZ -0.00405 -0.00066 0.00552 0.00058 -0.00541 73 4XY -0.00003 -0.00004 0.00002 -0.00012 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40600 -0.45877 -0.34348 -0.46397 -0.33674 77 2S 0.01979 -0.02274 -0.01702 -0.02334 -0.01694 78 2PX -0.00010 -0.00012 0.00016 -0.00002 -0.00021 79 2PY -0.00009 0.00013 -0.00018 -0.00020 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00463 0.00348 0.00936 0.00678 82 3PX 0.00025 0.00087 -0.00062 0.00095 0.00193 83 3PY 0.00024 -0.00042 0.00106 0.00208 0.00017 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00437 0.00332 0.00417 0.00288 86 4YY -0.00398 0.00442 0.00326 0.00402 0.00306 87 4ZZ -0.00407 0.00446 0.00334 0.00440 0.00319 88 4XY 0.00007 -0.00005 -0.00004 0.00003 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 0.00027 -0.00012 -0.00028 0.00012 92 2S 0.00089 -0.00077 0.00033 0.00045 -0.00020 93 3PX -0.00003 0.00010 -0.00004 -0.00018 0.00007 94 3PY 0.00001 -0.00002 0.00002 0.00004 -0.00005 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00003 -0.00029 0.00003 -0.00030 97 2S 0.00089 -0.00010 0.00084 -0.00005 0.00049 98 3PX -0.00001 0.00001 -0.00002 0.00003 -0.00004 99 3PY 0.00003 -0.00001 0.00010 -0.00001 0.00020 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00023 -0.00017 0.00024 0.00018 102 2S 0.00089 0.00068 0.00050 -0.00040 -0.00029 103 3PX 0.00002 0.00007 0.00004 -0.00013 -0.00007 104 3PY 0.00002 0.00005 0.00005 -0.00010 -0.00010 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00027 0.00012 -0.00028 0.00012 107 2S 0.00089 0.00078 -0.00033 0.00046 -0.00020 108 3PX 0.00003 0.00010 -0.00004 0.00018 -0.00007 109 3PY -0.00001 -0.00002 0.00002 -0.00004 0.00005 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00003 0.00029 0.00003 -0.00030 112 2S 0.00089 0.00010 -0.00084 -0.00006 0.00050 113 3PX 0.00001 0.00002 -0.00002 -0.00003 0.00004 114 3PY -0.00003 -0.00001 0.00010 0.00001 -0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00023 0.00018 0.00025 0.00018 117 2S 0.00089 -0.00068 -0.00050 -0.00040 -0.00029 118 3PX -0.00002 0.00007 0.00004 0.00013 0.00007 119 3PY -0.00002 0.00005 0.00005 0.00010 0.00010 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 1 1 C 1S 0.40399 -0.09417 0.11388 0.06500 -0.09535 2 2S 0.02091 0.18013 -0.22446 -0.12811 0.19726 3 2PX 0.00020 0.05967 -0.03711 0.01735 -0.03738 4 2PY -0.00006 -0.01814 -0.04831 0.09925 0.09158 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00024 -0.00072 0.00357 0.00000 0.00000 117 2S 0.00008 -0.00089 0.00089 0.00000 0.00000 118 3PX -0.00007 -0.00003 0.00005 0.00000 0.00000 119 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 91 92 93 94 95 91 7 H 1S 0.22183 92 2S 0.12067 0.17048 93 3PX 0.00000 0.00000 0.00050 94 3PY 0.00000 0.00000 0.00000 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 98 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22183 97 2S 0.12068 0.17049 98 3PX 0.00000 0.00000 0.00015 99 3PY 0.00000 0.00000 0.00000 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17049 103 3PX 0.00000 0.00000 0.00035 104 3PY 0.00000 0.00000 0.00000 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12067 0.17048 108 3PX 0.00000 0.00000 0.00050 109 3PY 0.00000 0.00000 0.00000 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17049 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00035 119 3PY 0.00000 0.00000 0.00000 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.74691 4 2PY 0.76008 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.21030 8 3PY 0.16888 9 3PZ 0.42622 10 4XX 0.00040 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01173 14 4XZ 0.00243 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76061 19 2PY 0.74639 20 2PZ 0.56284 21 3S 0.50813 22 3PX 0.16721 23 3PY 0.21196 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00057 27 4ZZ -0.02442 28 4XY 0.01142 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.75301 34 2PY 0.75399 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.19122 38 3PY 0.18797 39 3PZ 0.42622 40 4XX -0.00066 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00397 45 4YZ 0.00423 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74696 49 2PY 0.76005 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.21027 53 3PY 0.16891 54 3PZ 0.42622 55 4XX 0.00041 56 4YY 0.00008 57 4ZZ -0.02442 58 4XY 0.01173 59 4XZ 0.00243 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76058 64 2PY 0.74642 65 2PZ 0.56284 66 3S 0.50813 67 3PX 0.16724 68 3PY 0.21194 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01142 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.75294 79 2PY 0.75405 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.19127 83 3PY 0.18792 84 3PZ 0.42622 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00397 90 4YZ 0.00423 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00766 94 3PY 0.00247 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00227 99 3PY 0.00786 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00527 104 3PY 0.00486 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00766 109 3PY 0.00247 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00227 114 3PY 0.00786 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00527 119 3PY 0.00486 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549449 -0.035801 -0.040520 -0.035802 0.549605 2 C 0.549449 4.803161 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803178 0.549443 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549443 4.803173 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803156 0.549453 6 C 0.549605 -0.035803 -0.040522 -0.035802 0.549453 4.803180 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634543 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634544 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634532 Mulliken charges: 1 1 C -0.084423 2 C -0.084414 3 C -0.084427 4 C -0.084420 5 C -0.084414 6 C -0.084428 7 H 0.084424 8 H 0.084417 9 H 0.084422 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000003 6 C -0.000005 APT charges: 1 1 C -0.015272 2 C -0.015236 3 C -0.015278 4 C -0.015274 5 C -0.015237 6 C -0.015276 7 H 0.015269 8 H 0.015250 9 H 0.015266 10 H 0.015271 11 H 0.015251 12 H 0.015266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000003 2 C 0.000014 3 C -0.000012 4 C -0.000004 5 C 0.000014 6 C -0.000010 Electronic spatial extent (au): = 458.0731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4721 YY= -31.4731 ZZ= -38.5313 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3525 ZZ= -4.7058 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0021 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6755 YYYY= -270.6767 ZZZZ= -39.8988 XXXY= 0.0005 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -90.2258 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.032654267493D+02 E-N=-9.439024381132D+02 KE= 2.299466471547D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187926 15.870317 2 O -10.187661 15.875473 3 O -10.187660 15.875472 4 O -10.187108 15.885358 5 O -10.187106 15.885358 6 O -10.186841 15.893477 7 O -0.846776 1.490473 8 O -0.740049 1.605421 9 O -0.740048 1.605408 10 O -0.597405 1.464526 11 O -0.597401 1.464492 12 O -0.517948 0.936806 13 O -0.458218 1.301995 14 O -0.438542 1.446481 15 O -0.416568 1.212111 16 O -0.416563 1.212123 17 O -0.359978 0.932324 18 O -0.339624 1.390291 19 O -0.339604 1.390295 20 O -0.246912 1.117567 21 O -0.246909 1.117556 22 V 0.002668 1.352464 23 V 0.002676 1.352463 24 V 0.091169 0.908910 25 V 0.145165 0.956710 26 V 0.145165 0.956708 27 V 0.161900 1.640307 28 V 0.181869 1.212425 29 V 0.181876 1.212421 30 V 0.190745 1.131408 31 V 0.300725 1.472913 32 V 0.300735 1.472933 33 V 0.318202 1.525544 34 V 0.318222 1.525512 35 V 0.467260 1.458982 36 V 0.527005 1.993607 37 V 0.548338 2.908082 38 V 0.550402 1.681354 39 V 0.561149 1.936006 40 V 0.591841 1.506228 41 V 0.601245 2.488805 42 V 0.601256 2.488803 43 V 0.601536 2.040075 44 V 0.601537 2.040080 45 V 0.624668 1.981554 46 V 0.624669 1.981546 47 V 0.667124 2.202976 48 V 0.667126 2.202996 49 V 0.742514 2.250300 50 V 0.819897 2.601624 51 V 0.819898 2.601589 52 V 0.826321 2.918580 53 V 0.844275 2.381451 54 V 0.844279 2.381472 55 V 0.924660 2.493150 56 V 0.936994 2.434562 57 V 0.937008 2.434638 58 V 0.958454 2.939242 59 V 1.078920 2.075265 60 V 1.078927 2.075274 61 V 1.129609 2.258497 62 V 1.129635 2.258496 63 V 1.201794 2.358458 64 V 1.261739 2.396463 65 V 1.300379 2.363396 66 V 1.406662 2.491290 67 V 1.406669 2.491297 68 V 1.428365 2.555566 69 V 1.428384 2.555586 70 V 1.431620 2.479006 71 V 1.431636 2.479002 72 V 1.750026 2.893982 73 V 1.757840 3.068525 74 V 1.814893 3.088130 75 V 1.882140 2.983728 76 V 1.923761 3.299620 77 V 1.923775 3.299630 78 V 1.969143 3.307619 79 V 1.969145 3.307617 80 V 1.978028 3.022648 81 V 1.978036 3.022662 82 V 2.023835 2.966076 83 V 2.074174 3.347337 84 V 2.074178 3.347390 85 V 2.296531 3.515726 86 V 2.296550 3.515687 87 V 2.356669 3.484745 88 V 2.356714 3.484754 89 V 2.366987 3.251798 90 V 2.411033 3.272241 91 V 2.414942 3.342706 92 V 2.414973 3.342806 93 V 2.443305 3.813941 94 V 2.443323 3.813925 95 V 2.494625 4.091542 96 V 2.494651 4.091603 97 V 2.525972 3.849208 98 V 2.593374 3.753146 99 V 2.600374 3.594357 100 V 2.600382 3.594363 101 V 2.657887 3.926158 102 V 2.771965 3.826401 103 V 2.811478 4.249484 104 V 2.811512 4.249482 105 V 3.049297 4.437291 106 V 3.049329 4.437438 107 V 3.192655 5.012976 108 V 3.235281 4.849011 109 V 3.248148 4.868903 110 V 3.248162 4.868849 111 V 3.394790 4.946377 112 V 3.509238 5.397569 113 V 3.509259 5.397619 114 V 3.952914 5.926574 115 V 4.130472 10.116778 116 V 4.161866 10.149945 117 V 4.161870 10.149967 118 V 4.439049 9.908767 119 V 4.439051 9.908743 120 V 4.830927 10.081129 Total kinetic energy from orbitals= 2.299466471546D+02 Exact polarizability: 71.763 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.407 0.000 119.403 0.000 0.000 32.010 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 --- -13.7810 -12.9763 -11.9029 -0.0003 0.0003 0.0005 Low frequencies --- 414.0699 414.1914 620.9703 Diagonal vibrational polarizability: 0.2794186 0.2795256 4.1580744 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 -- 414.0699 414.1914 620.9703 Red. masses -- 2.9401 2.9400 6.0700 Frc consts -- 0.2970 0.2972 1.3790 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.34 -0.11 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.02 0.09 0.20 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.22 0.05 0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.20 -0.34 0.11 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.02 -0.09 -0.20 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 -0.22 -0.05 -0.22 0.00 7 1 0.00 0.00 -0.31 0.00 0.00 0.42 0.34 -0.10 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.05 -0.23 0.12 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 -0.48 0.27 -0.01 0.00 10 1 0.00 0.00 -0.31 0.00 0.00 0.43 -0.34 0.10 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.05 0.23 -0.12 0.00 12 1 0.00 0.00 -0.21 0.00 0.00 -0.48 -0.27 0.01 0.00 4 5 6 A A A Frequencies -- 620.9878 693.2018 718.2894 Red. masses -- 6.0698 1.0848 3.8705 Frc consts -- 1.3791 0.3071 1.1766 IR Inten -- 0.0000 74.2469 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.14 0.29 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.05 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.14 -0.29 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.06 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.03 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.14 -0.30 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.06 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.03 -0.33 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.14 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.2374 864.2716 973.7428 Red. masses -- 1.2476 1.2476 1.3597 Frc consts -- 0.5490 0.5490 0.7596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 2 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.08 5 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.01 7 1 0.00 0.00 0.50 0.00 0.00 -0.27 0.00 0.00 0.46 8 1 0.00 0.00 0.48 0.00 0.00 0.30 0.00 0.00 -0.52 9 1 0.00 0.00 -0.02 0.00 0.00 0.57 0.00 0.00 0.06 10 1 0.00 0.00 -0.50 0.00 0.00 0.27 0.00 0.00 0.46 11 1 0.00 0.00 -0.48 0.00 0.00 -0.30 0.00 0.00 -0.52 12 1 0.00 0.00 0.02 0.00 0.00 -0.57 0.00 0.00 0.06 10 11 12 A A A Frequencies -- 973.8122 1012.4615 1017.8746 Red. masses -- 1.3597 1.2237 6.5559 Frc consts -- 0.7597 0.7391 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.28 -0.08 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.06 -0.07 0.28 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.21 -0.20 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.28 -0.08 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.07 0.28 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.21 -0.20 0.00 7 1 0.00 0.00 0.33 0.00 0.00 0.40 0.27 -0.08 0.00 8 1 0.00 0.00 0.23 0.00 0.00 -0.40 -0.07 0.28 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.40 -0.21 -0.20 0.00 10 1 0.00 0.00 0.33 0.00 0.00 -0.40 0.27 -0.08 0.00 11 1 0.00 0.00 0.23 0.00 0.00 0.40 -0.06 0.28 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.40 -0.21 -0.20 0.00 13 14 15 A A A Frequencies -- 1019.9173 1066.3854 1066.4485 Red. masses -- 6.0150 1.6846 1.6844 Frc consts -- 3.6865 1.1287 1.1287 IR Inten -- 0.0000 3.4013 3.4005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.08 0.00 0.04 -0.08 0.00 -0.11 -0.02 0.00 2 6 -0.06 0.27 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 3 6 0.20 0.19 0.00 0.08 0.08 0.00 0.06 -0.05 0.00 4 6 0.26 -0.08 0.00 0.04 -0.08 0.00 -0.11 -0.02 0.00 5 6 0.06 -0.27 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 6 6 -0.20 -0.19 0.00 0.08 0.08 0.00 0.06 -0.05 0.00 7 1 -0.29 0.09 0.00 -0.06 -0.45 0.00 -0.19 -0.26 0.00 8 1 -0.07 0.29 0.00 -0.49 -0.06 0.00 0.21 0.17 0.00 9 1 0.22 0.21 0.00 0.07 0.11 0.00 0.38 -0.39 0.00 10 1 0.29 -0.09 0.00 -0.06 -0.45 0.00 -0.19 -0.26 0.00 11 1 0.07 -0.29 0.00 -0.49 -0.06 0.00 0.21 0.16 0.00 12 1 -0.22 -0.21 0.00 0.07 0.11 0.00 0.38 -0.39 0.00 16 17 18 A A A Frequencies -- 1179.2550 1202.2231 1202.2334 Red. masses -- 1.0792 1.1341 1.1340 Frc consts -- 0.8842 0.9657 0.9657 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.02 0.06 0.00 0.01 0.01 0.00 2 6 0.03 0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 3 6 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.04 0.04 0.00 4 6 -0.01 -0.03 0.00 -0.02 -0.06 0.00 -0.01 -0.01 0.00 5 6 0.03 0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 0.00 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.04 -0.04 0.00 7 1 -0.12 -0.39 0.00 0.16 0.54 0.00 0.03 0.07 0.00 8 1 0.40 0.09 0.00 -0.34 -0.08 0.00 0.44 0.11 0.00 9 1 -0.28 0.30 0.00 -0.15 0.16 0.00 -0.36 0.39 0.00 10 1 -0.12 -0.39 0.00 -0.16 -0.54 0.00 -0.03 -0.07 0.00 11 1 0.40 0.09 0.00 0.34 0.08 0.00 -0.44 -0.10 0.00 12 1 -0.28 0.30 0.00 0.15 -0.16 0.00 0.36 -0.39 0.00 19 20 21 A A A Frequencies -- 1356.0657 1380.2450 1524.3925 Red. masses -- 6.7150 1.2476 2.0377 Frc consts -- 7.2754 1.4003 2.7898 IR Inten -- 0.0000 0.0000 6.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.28 0.00 -0.02 -0.06 0.00 -0.02 0.13 0.00 2 6 0.29 0.07 0.00 -0.06 -0.01 0.00 0.14 0.00 0.00 3 6 -0.20 0.21 0.00 -0.04 0.04 0.00 -0.05 -0.08 0.00 4 6 -0.09 -0.28 0.00 0.02 0.06 0.00 -0.02 0.13 0.00 5 6 0.29 0.07 0.00 0.06 0.01 0.00 0.14 0.00 0.00 6 6 -0.20 0.21 0.00 0.04 -0.04 0.00 -0.05 -0.08 0.00 7 1 0.08 0.27 0.00 0.12 0.39 0.00 -0.19 -0.38 0.00 8 1 -0.28 -0.06 0.00 0.39 0.09 0.00 -0.48 -0.15 0.00 9 1 0.19 -0.21 0.00 0.28 -0.29 0.00 -0.14 -0.02 0.00 10 1 0.08 0.27 0.00 -0.12 -0.39 0.00 -0.19 -0.38 0.00 11 1 -0.28 -0.06 0.00 -0.39 -0.09 0.00 -0.48 -0.15 0.00 12 1 0.19 -0.21 0.00 -0.28 0.29 0.00 -0.14 -0.02 0.00 22 23 24 A A A Frequencies -- 1524.4442 1653.0289 1653.1357 Red. masses -- 2.0378 5.4011 5.4024 Frc consts -- 2.7902 8.6955 8.6987 IR Inten -- 6.6185 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.05 0.32 0.00 0.17 0.05 0.00 2 6 -0.03 -0.10 0.00 -0.04 -0.16 0.00 -0.32 -0.04 0.00 3 6 -0.11 0.10 0.00 -0.09 0.25 0.00 0.24 -0.09 0.00 4 6 0.10 0.07 0.00 -0.05 -0.32 0.00 -0.17 -0.05 0.00 5 6 -0.03 -0.10 0.00 0.04 0.16 0.00 0.32 0.04 0.00 6 6 -0.11 0.10 0.00 0.09 -0.25 0.00 -0.23 0.09 0.00 7 1 -0.01 -0.35 0.00 -0.16 -0.36 0.00 0.12 -0.16 0.00 8 1 0.22 -0.06 0.00 0.12 -0.14 0.00 0.39 0.13 0.00 9 1 0.35 -0.40 0.00 0.29 -0.14 0.00 -0.10 0.29 0.00 10 1 -0.01 -0.35 0.00 0.16 0.36 0.00 -0.12 0.17 0.00 11 1 0.22 -0.06 0.00 -0.13 0.14 0.00 -0.39 -0.13 0.00 12 1 0.35 -0.40 0.00 -0.29 0.14 0.00 0.10 -0.29 0.00 25 26 27 A A A Frequencies -- 3174.3664 3183.8774 3183.9848 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4320 6.4957 6.4961 IR Inten -- 0.0004 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 4 6 -0.03 0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 5 6 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 7 1 0.39 -0.12 0.00 0.28 -0.09 0.00 0.47 -0.14 0.00 8 1 -0.09 0.40 0.00 -0.13 0.56 0.00 0.00 -0.01 0.00 9 1 -0.30 -0.28 0.00 -0.20 -0.19 0.00 0.37 0.34 0.00 10 1 0.39 -0.12 0.00 -0.28 0.09 0.00 -0.47 0.14 0.00 11 1 -0.09 0.40 0.00 0.13 -0.56 0.00 0.00 0.01 0.00 12 1 -0.30 -0.28 0.00 0.20 0.19 0.00 -0.37 -0.34 0.00 28 29 30 A A A Frequencies -- 3199.5393 3199.6471 3210.1768 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6063 6.6067 6.6772 IR Inten -- 46.5648 46.5377 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 2 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.03 -0.03 0.00 4 6 -0.03 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 6 0.02 0.01 0.00 0.03 0.03 0.00 0.03 0.03 0.00 7 1 0.29 -0.08 0.00 -0.47 0.15 0.00 -0.39 0.12 0.00 8 1 0.13 -0.56 0.00 0.01 -0.01 0.00 -0.09 0.39 0.00 9 1 -0.21 -0.19 0.00 -0.37 -0.35 0.00 0.30 0.28 0.00 10 1 0.29 -0.08 0.00 -0.47 0.15 0.00 0.39 -0.12 0.00 11 1 0.13 -0.56 0.00 0.01 -0.01 0.00 0.09 -0.40 0.00 12 1 -0.20 -0.19 0.00 -0.37 -0.35 0.00 -0.30 -0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.12935 317.13829 634.26765 X 0.99935 0.03602 0.00000 Y -0.03602 0.99935 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264180.2 (Joules/Mol) 63.14058 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.75 595.93 893.44 893.46 997.36 (Kelvin) 1033.46 1243.44 1243.49 1401.00 1401.10 1456.70 1464.49 1467.43 1534.29 1534.38 1696.68 1729.73 1729.74 1951.07 1985.86 2193.26 2193.33 2378.34 2378.49 4567.20 4580.88 4581.04 4603.42 4603.57 4618.72 Zero-point correction= 0.100621 (Hartree/Particle) Thermal correction to Energy= 0.105012 Thermal correction to Enthalpy= 0.105956 Thermal correction to Gibbs Free Energy= 0.073158 Sum of electronic and zero-point Energies= -232.157583 Sum of electronic and thermal Energies= -232.153192 Sum of electronic and thermal Enthalpies= -232.152248 Sum of electronic and thermal Free Energies= -232.185046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.896 17.152 69.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.118 11.190 4.390 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.439 0.912 Q Log10(Q) Ln(Q) Total Bot 0.223687D-33 -33.650360 -77.482816 Total V=0 0.428500D+13 12.631951 29.086141 Vib (Bot) 0.912906D-46 -46.039574 -106.010037 Vib (Bot) 1 0.425971D+00 -0.370619 -0.853383 Vib (Bot) 2 0.425808D+00 -0.370787 -0.853768 Vib (V=0) 0.174878D+01 0.242736 0.558921 Vib (V=0) 1 0.115685D+01 0.063277 0.145701 Vib (V=0) 2 0.115674D+01 0.063237 0.145609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084930 -0.000050206 -0.000002508 2 6 -0.000088102 0.000053462 -0.000013961 3 6 0.000027748 0.000116170 0.000010750 4 6 -0.000032773 -0.000130551 -0.000000443 5 6 -0.000092433 -0.000011810 -0.000014940 6 6 0.000093420 0.000019276 0.000014775 7 1 -0.000186391 -0.000053395 0.000003523 8 1 -0.000031690 -0.000186801 0.000000222 9 1 0.000136081 -0.000144194 0.000002645 10 1 0.000184585 0.000073470 -0.000001217 11 1 0.000049727 0.000187433 0.000004347 12 1 -0.000145101 0.000127147 -0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187433 RMS 0.000091047 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. ITU= 0 Eigenvalues --- 0.01478 0.01478 0.02874 0.03252 0.05066 Eigenvalues --- 0.05066 0.05397 0.06385 0.06386 0.07741 Eigenvalues --- 0.07742 0.10399 0.10399 0.17884 0.19014 Eigenvalues --- 0.19053 0.19058 0.19735 0.28166 0.39420 Eigenvalues --- 0.39421 0.68076 0.68076 0.82070 0.95100 Eigenvalues --- 1.03820 1.11339 1.11347 1.29131 1.29153 Angle between quadratic step and forces= 38.04 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000013 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52422 0.00008 0.00000 -0.00019 -0.00019 -2.52441 Y1 -0.76797 -0.00005 0.00000 -0.00015 -0.00015 -0.76812 Z1 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X2 -0.59681 -0.00009 0.00000 -0.00018 -0.00018 -0.59700 Y2 -2.57001 0.00005 0.00000 -0.00026 -0.00026 -2.57027 Z2 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00002 X3 1.92716 0.00003 0.00000 0.00026 0.00026 1.92742 Y3 -1.80204 0.00012 0.00000 -0.00012 -0.00012 -1.80216 Z3 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00003 X4 2.52416 -0.00003 0.00000 0.00026 0.00026 2.52441 Y4 0.76818 -0.00013 0.00000 -0.00006 -0.00007 0.76811 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 X5 0.59703 -0.00009 0.00000 -0.00004 -0.00003 0.59700 Y5 2.56995 -0.00001 0.00000 0.00032 0.00032 2.57027 Z5 0.00012 -0.00001 0.00000 -0.00012 -0.00014 -0.00002 X6 -1.92731 0.00009 0.00000 -0.00011 -0.00011 -1.92742 Y6 1.80189 0.00002 0.00000 0.00027 0.00027 1.80216 Z6 -0.00011 0.00001 0.00000 0.00010 0.00009 -0.00002 X7 -4.48765 -0.00019 0.00000 -0.00075 -0.00075 -4.48840 Y7 -1.36557 -0.00005 0.00000 -0.00016 -0.00015 -1.36572 Z7 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 X8 -1.06141 -0.00003 0.00000 -0.00004 -0.00005 -1.06146 Y8 -4.56911 -0.00019 0.00000 -0.00082 -0.00082 -4.56993 Z8 0.00015 0.00000 0.00000 -0.00016 -0.00017 -0.00003 X9 3.42648 0.00014 0.00000 0.00047 0.00046 3.42695 Y9 -3.20353 -0.00014 0.00000 -0.00069 -0.00070 -3.20423 Z9 -0.00028 0.00000 0.00000 0.00027 0.00025 -0.00003 X10 4.48773 0.00018 0.00000 0.00067 0.00068 4.48840 Y10 1.36529 0.00007 0.00000 0.00044 0.00043 1.36572 Z10 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X11 1.06116 0.00005 0.00000 0.00030 0.00031 1.06147 Y11 4.56915 0.00019 0.00000 0.00078 0.00078 4.56993 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00002 X12 -3.42630 -0.00015 0.00000 -0.00065 -0.00065 -3.42695 Y12 3.20376 0.00013 0.00000 0.00047 0.00047 3.20423 Z12 -0.00011 0.00000 0.00000 0.00011 0.00009 -0.00002 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-4.626098D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|C6H6|CEH15|17-Ma y-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine pop=full||Benzene Frequency||0,1|C,-1.335761,-0.406391,0.000004| C,-0.31582,-1.359989,0.000067|C,1.01981,-0.9536,-0.000055|C,1.335726,0 .406504,0.000008|C,0.315934,1.35996,0.000061|C,-1.019889,0.953518,-0.0 00057|H,-2.374763,-0.72263,-0.000065|H,-0.561676,-2.417868,0.000078|H, 1.813217,-1.695237,-0.000148|H,2.374802,0.722479,0.000009|H,0.561541,2 .41789,0.000015|H,-1.813119,1.695355,-0.000059||Version=EM64W-G09RevD. 01|State=1-A|HF=-232.2582041|RMSD=9.041e-009|RMSF=9.105e-005|ZeroPoint =0.1006209|Thermal=0.1050117|Dipole=0.000004,-0.0000006,-0.0000407|Dip oleDeriv=0.113385,0.0549696,0.0000194,0.0549334,-0.0505663,-0.0000018, 0.0000543,-0.0000027,-0.1086351,-0.0571471,0.043514,-0.0000087,0.04350 18,0.120075,-0.0000244,-0.0000022,0.0000183,-0.1086356,0.0380135,-0.09 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:31:20 2018.