Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1596. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_freq_input.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- [N(CH3)3(CH2OH)]+ freqcuency ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.16251 0.1441 0.04333 H -2.78054 -0.87734 0.06942 H -2.77995 0.65839 -0.83848 H -4.2529 0.13561 0.01998 C -1.1989 0.86321 1.34999 H -0.89084 1.39712 2.24776 H -0.85361 -0.17147 1.38105 H -0.7956 1.35945 0.4672 C -3.29897 0.16934 2.51869 H -4.38204 0.23292 2.38732 H -2.96933 -0.87234 2.45972 C -3.19282 2.30388 1.24288 H -2.73121 2.81546 0.39819 H -4.27745 2.29968 1.1295 H -2.91748 2.78296 2.18097 N -2.70125 0.87732 1.27251 O -2.92951 0.82317 3.66876 H -2.23124 0.3464 4.13756 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 -3.162508 0.144100 0.043333 2 1 0 -2.780544 -0.877344 0.069422 3 1 0 -2.779954 0.658387 -0.838480 4 1 0 -4.252896 0.135611 0.019984 5 6 0 -1.198900 0.863211 1.349988 6 1 0 -0.890835 1.397115 2.247755 7 1 0 -0.853613 -0.171474 1.381046 8 1 0 -0.795595 1.359449 0.467201 9 6 0 -3.298969 0.169340 2.518686 10 1 0 -4.382044 0.232917 2.387318 11 1 0 -2.969334 -0.872338 2.459716 12 6 0 -3.192815 2.303875 1.242884 13 1 0 -2.731212 2.815457 0.398189 14 1 0 -4.277452 2.299680 1.129502 15 1 0 -2.917477 2.782956 2.180967 16 7 0 -2.701247 0.877324 1.272512 17 8 0 -2.929509 0.823171 3.668755 18 1 0 -2.231241 0.346399 4.137557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 H 1.090153 1.784028 0.000000 4 H 1.090671 1.787832 1.783203 0.000000 5 C 2.465811 2.677868 2.707596 3.409575 0.000000 6 H 3.404412 3.672778 3.693147 4.225850 1.089010 7 H 2.687017 2.435503 3.053810 3.674495 1.091220 8 H 2.694256 3.016868 2.476686 3.694687 1.090055 9 C 2.479240 2.713523 3.432070 2.674813 2.501520 10 H 2.643752 3.028221 3.626774 2.372850 3.406718 11 H 2.628568 2.397743 3.641027 2.935266 2.716259 12 C 2.470722 3.415719 2.685174 2.705665 2.462251 13 H 2.729118 3.707735 2.486901 3.104857 2.658038 14 H 2.658832 3.668513 2.968046 2.432042 3.404341 15 H 3.404861 4.227904 3.694559 3.669009 2.707296 16 N 1.503749 2.128984 2.123774 2.127576 1.504410 17 O 3.695823 3.983609 4.512725 3.941779 2.893664 18 H 4.203671 4.283574 5.015911 4.591942 3.017178 6 7 8 9 10 6 H 0.000000 7 H 1.792496 0.000000 8 H 1.783497 1.783873 0.000000 9 C 2.716605 2.718482 3.448453 0.000000 10 H 3.682849 3.691333 4.221201 1.092864 0.000000 11 H 3.084721 2.476089 3.698125 1.094180 1.795154 12 C 2.670410 3.408564 2.690778 2.489012 2.648181 13 H 2.969777 3.662396 2.423084 3.438138 3.653956 14 H 3.678898 4.229959 3.666879 2.724997 2.421683 15 H 2.456073 3.691621 3.076646 2.662814 2.947921 16 N 2.121055 2.127324 2.124260 1.552888 2.117341 17 O 2.550460 3.245347 3.884731 1.373555 2.024929 18 H 2.544021 3.124805 4.069258 1.947341 2.775278 11 12 13 14 15 11 H 0.000000 12 C 3.408659 0.000000 13 H 4.231599 1.090093 0.000000 14 H 3.679992 1.090555 1.786534 0.000000 15 H 3.666274 1.088728 1.792777 1.785684 0.000000 16 N 2.131347 1.509160 2.126428 2.127903 2.122140 17 O 2.082814 2.854236 3.834726 3.231847 2.460572 18 H 2.201193 3.624289 4.508779 4.129247 3.199371 16 17 18 16 N 0.000000 17 O 2.407699 0.000000 18 H 2.951486 0.966781 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5523659 2.6802222 2.6734571 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8997107186 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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) = -289.394706973 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65860396. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 3.00D+01 1.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.34D+00 1.75D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.36D-03 1.51D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.36D-05 4.51D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.02D-08 1.05D-05. 13 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.39D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.23D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 286 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 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. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63751 -10.47074 -10.41273 -10.41099 Alpha occ. eigenvalues -- -10.40422 -1.24406 -1.17542 -0.92493 -0.91954 Alpha occ. eigenvalues -- -0.90385 -0.80330 -0.73461 -0.70801 -0.69720 Alpha occ. eigenvalues -- -0.66950 -0.63559 -0.60347 -0.59485 -0.58371 Alpha occ. eigenvalues -- -0.57760 -0.57478 -0.57245 -0.52927 -0.48765 Alpha virt. eigenvalues -- -0.12462 -0.09722 -0.06806 -0.06444 -0.06158 Alpha virt. eigenvalues -- -0.05050 -0.02880 -0.02509 -0.01885 -0.01184 Alpha virt. eigenvalues -- 0.00015 0.00613 0.01054 0.02312 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07492 0.29056 0.29669 0.30076 Alpha virt. eigenvalues -- 0.31337 0.33233 0.37271 0.42186 0.43037 Alpha virt. eigenvalues -- 0.46478 0.53809 0.54794 0.56263 0.58446 Alpha virt. eigenvalues -- 0.59613 0.62402 0.64442 0.66450 0.66774 Alpha virt. eigenvalues -- 0.68401 0.69454 0.70816 0.72212 0.73157 Alpha virt. eigenvalues -- 0.74010 0.74218 0.75671 0.77512 0.78090 Alpha virt. eigenvalues -- 0.83372 0.89905 0.99070 1.03822 1.06082 Alpha virt. eigenvalues -- 1.19249 1.26033 1.26846 1.27828 1.30602 Alpha virt. eigenvalues -- 1.31468 1.42950 1.43203 1.55144 1.60218 Alpha virt. eigenvalues -- 1.60797 1.62982 1.63718 1.64970 1.65635 Alpha virt. eigenvalues -- 1.68967 1.69911 1.72336 1.82395 1.82525 Alpha virt. eigenvalues -- 1.83682 1.85771 1.86333 1.87868 1.89274 Alpha virt. eigenvalues -- 1.90816 1.91294 1.91733 1.93146 1.93507 Alpha virt. eigenvalues -- 2.05328 2.11106 2.11934 2.14359 2.20417 Alpha virt. eigenvalues -- 2.22413 2.23117 2.27094 2.39932 2.40662 Alpha virt. eigenvalues -- 2.41750 2.44836 2.45100 2.46125 2.47689 Alpha virt. eigenvalues -- 2.48935 2.50525 2.52993 2.63700 2.66905 Alpha virt. eigenvalues -- 2.68463 2.70190 2.73453 2.74441 2.74768 Alpha virt. eigenvalues -- 2.76834 2.81849 2.97619 3.03968 3.04949 Alpha virt. eigenvalues -- 3.06828 3.21008 3.22185 3.22358 3.23875 Alpha virt. eigenvalues -- 3.25601 3.28286 3.31122 3.33335 3.79744 Alpha virt. eigenvalues -- 3.98769 4.31194 4.33445 4.34018 4.34750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920433 0.389136 0.391300 0.389735 -0.042143 0.004101 2 H 0.389136 0.506332 -0.023205 -0.023657 -0.003103 0.000037 3 H 0.391300 -0.023205 0.496928 -0.023125 -0.003456 -0.000054 4 H 0.389735 -0.023657 -0.023125 0.501384 0.004073 -0.000187 5 C -0.042143 -0.003103 -0.003456 0.004073 4.942745 0.386650 6 H 0.004101 0.000037 -0.000054 -0.000187 0.386650 0.498353 7 H -0.003160 0.003272 -0.000343 0.000003 0.387546 -0.023874 8 H -0.002651 -0.000390 0.002954 0.000011 0.392170 -0.021900 9 C -0.035606 -0.003346 0.002797 -0.002558 -0.033128 -0.003718 10 H -0.000506 -0.000400 -0.000247 0.004633 0.004592 0.000223 11 H 0.000322 0.003949 -0.000068 -0.000734 -0.005393 0.000186 12 C -0.043501 0.003939 -0.002446 -0.003396 -0.046632 -0.002814 13 H -0.003296 -0.000008 0.003106 -0.000322 -0.003239 -0.000537 14 H -0.002700 0.000040 -0.000515 0.003238 0.003875 0.000043 15 H 0.003707 -0.000182 0.000006 0.000016 -0.003025 0.003228 16 N 0.232342 -0.029745 -0.027538 -0.029914 0.225010 -0.032484 17 O 0.002112 0.000026 -0.000081 0.000045 -0.000034 0.010508 18 H -0.000082 -0.000013 0.000003 0.000004 0.001979 0.000206 7 8 9 10 11 12 1 C -0.003160 -0.002651 -0.035606 -0.000506 0.000322 -0.043501 2 H 0.003272 -0.000390 -0.003346 -0.000400 0.003949 0.003939 3 H -0.000343 0.002954 0.002797 -0.000247 -0.000068 -0.002446 4 H 0.000003 0.000011 -0.002558 0.004633 -0.000734 -0.003396 5 C 0.387546 0.392170 -0.033128 0.004592 -0.005393 -0.046632 6 H -0.023874 -0.021900 -0.003718 0.000223 0.000186 -0.002814 7 H 0.514767 -0.023168 -0.002099 -0.000034 0.003618 0.003938 8 H -0.023168 0.493670 0.003678 -0.000144 -0.000040 -0.003351 9 C -0.002099 0.003678 4.733956 0.402656 0.386369 -0.039830 10 H -0.000034 -0.000144 0.402656 0.530483 -0.033428 -0.004813 11 H 0.003618 -0.000040 0.386369 -0.033428 0.556340 0.004347 12 C 0.003938 -0.003351 -0.039830 -0.004813 0.004347 4.938210 13 H 0.000048 0.003387 0.003545 -0.000042 -0.000158 0.391096 14 H -0.000202 0.000018 -0.002216 0.003723 -0.000022 0.389076 15 H 0.000015 -0.000310 -0.005783 -0.000236 0.000334 0.389136 16 N -0.030495 -0.028534 0.165764 -0.048955 -0.039570 0.234246 17 O -0.000482 0.000202 0.274833 -0.037698 -0.025109 -0.004412 18 H -0.000044 -0.000018 -0.025508 0.005458 -0.011221 0.000020 13 14 15 16 17 18 1 C -0.003296 -0.002700 0.003707 0.232342 0.002112 -0.000082 2 H -0.000008 0.000040 -0.000182 -0.029745 0.000026 -0.000013 3 H 0.003106 -0.000515 0.000006 -0.027538 -0.000081 0.000003 4 H -0.000322 0.003238 0.000016 -0.029914 0.000045 0.000004 5 C -0.003239 0.003875 -0.003025 0.225010 -0.000034 0.001979 6 H -0.000537 0.000043 0.003228 -0.032484 0.010508 0.000206 7 H 0.000048 -0.000202 0.000015 -0.030495 -0.000482 -0.000044 8 H 0.003387 0.000018 -0.000310 -0.028534 0.000202 -0.000018 9 C 0.003545 -0.002216 -0.005783 0.165764 0.274833 -0.025508 10 H -0.000042 0.003723 -0.000236 -0.048955 -0.037698 0.005458 11 H -0.000158 -0.000022 0.000334 -0.039570 -0.025109 -0.011221 12 C 0.391096 0.389076 0.389136 0.234246 -0.004412 0.000020 13 H 0.505125 -0.024016 -0.022315 -0.029307 0.000074 -0.000005 14 H -0.024016 0.506070 -0.021544 -0.030250 -0.000246 0.000003 15 H -0.022315 -0.021544 0.474102 -0.028626 0.010976 -0.000286 16 N -0.029307 -0.030250 -0.028626 6.963147 -0.062559 0.000472 17 O 0.000074 -0.000246 0.010976 -0.062559 8.022472 0.297579 18 H -0.000005 0.000003 -0.000286 0.000472 0.297579 0.377075 Mulliken charges: 1 1 C -0.199543 2 H 0.177317 3 H 0.183983 4 H 0.180750 5 C -0.208488 6 H 0.182035 7 H 0.170694 8 H 0.184415 9 C 0.180195 10 H 0.174734 11 H 0.160279 12 C -0.202812 13 H 0.176863 14 H 0.175624 15 H 0.200786 16 N -0.403003 17 O -0.488208 18 H 0.354379 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342507 5 C 0.328655 9 C 0.515209 12 C 0.350461 16 N -0.403003 17 O -0.133829 APT charges: 1 1 C 0.181462 2 H 0.046004 3 H 0.053753 4 H 0.050320 5 C 0.166063 6 H 0.061027 7 H 0.040959 8 H 0.055083 9 C 0.702699 10 H 0.009849 11 H -0.001655 12 C 0.172452 13 H 0.048780 14 H 0.047261 15 H 0.075928 16 N -0.445185 17 O -0.576429 18 H 0.311628 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.331538 5 C 0.323132 9 C 0.710893 12 C 0.344422 16 N -0.445185 17 O -0.264800 Electronic spatial extent (au): = 2580.0488 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1582 Y= 2.9115 Z= 6.5489 Tot= 14.1134 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2634 YY= -28.8154 ZZ= -19.8830 XY= -7.3873 XZ= -13.3401 YZ= 0.6756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4084 YY= -12.6704 ZZ= -3.7380 XY= -7.3873 XZ= -13.3401 YZ= 0.6756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 173.2235 YYY= -77.1611 ZZZ= -125.0087 XYY= 78.5896 XXY= -7.7365 XXZ= -25.5684 XZZ= 74.8214 YZZ= -37.7871 YYZ= -53.0498 XYZ= 0.2332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1356.4670 YYYY= -309.9144 ZZZZ= -715.9136 XXXY= 170.3012 XXXZ= 382.1867 YYYX= 205.4518 YYYZ= -132.1148 ZZZX= 437.5089 ZZZY= -187.4342 XXYY= -299.5245 XXZZ= -426.0880 YYZZ= -211.9574 XXYZ= -50.0226 YYXZ= 146.8417 ZZXY= 116.1689 N-N= 2.848997107186D+02 E-N=-1.231885009729D+03 KE= 2.866401404349D+02 Exact polarizability: 50.251 -0.367 49.955 1.283 -0.336 53.869 Approx polarizability: 68.241 -0.710 68.057 1.654 0.445 72.086 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 --- -14.4774 -5.6007 0.0010 0.0011 0.0014 10.3045 Low frequencies --- 128.6428 210.7614 255.3099 Diagonal vibrational polarizability: 20.2830089 12.0959833 21.3175487 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 -- 128.6245 210.7588 255.3073 Red. masses -- 2.1530 1.1220 2.4425 Frc consts -- 0.0210 0.0294 0.0938 IR Inten -- 5.1050 3.1762 30.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.02 -0.01 0.00 -0.04 -0.04 0.08 2 1 0.20 0.03 -0.02 -0.30 -0.12 0.21 -0.23 -0.11 0.27 3 1 -0.07 0.04 0.00 0.37 -0.25 0.01 0.10 -0.26 0.01 4 1 0.04 -0.20 0.04 0.02 0.32 -0.23 -0.04 0.15 0.03 5 6 -0.04 0.03 0.10 -0.02 0.02 0.04 0.03 0.09 -0.10 6 1 -0.10 0.20 0.02 -0.06 -0.19 0.18 0.11 0.37 -0.29 7 1 -0.05 0.03 0.32 0.01 0.02 -0.21 0.05 0.10 0.20 8 1 0.01 -0.15 0.03 0.00 0.25 0.17 -0.03 -0.19 -0.28 9 6 -0.11 0.08 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 10 1 -0.11 0.37 0.10 -0.02 0.07 0.02 0.02 0.01 -0.03 11 1 -0.38 0.00 -0.12 -0.07 0.00 -0.03 0.04 0.01 -0.09 12 6 -0.03 0.03 -0.10 -0.03 0.00 -0.04 0.07 0.07 -0.09 13 1 0.15 0.04 0.00 -0.24 -0.09 -0.21 0.04 -0.02 -0.17 14 1 -0.01 0.03 -0.34 -0.05 -0.02 0.24 0.07 0.11 -0.02 15 1 -0.23 0.02 -0.04 0.20 0.11 -0.16 0.15 0.14 -0.15 16 7 -0.04 0.03 0.00 -0.01 0.01 0.00 0.03 0.06 0.00 17 8 0.17 -0.11 0.01 0.06 -0.02 0.00 -0.13 -0.16 0.12 18 1 0.12 -0.31 -0.12 -0.04 -0.13 0.02 0.28 0.12 -0.19 4 5 6 A A A Frequencies -- 265.0427 287.1195 342.7272 Red. masses -- 1.1104 1.1448 1.5603 Frc consts -- 0.0460 0.0556 0.1080 IR Inten -- 0.9107 0.0554 48.9817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.02 0.04 -0.04 0.02 0.09 -0.07 2 1 -0.31 -0.09 0.14 0.03 0.04 -0.08 0.08 0.10 -0.19 3 1 0.35 -0.17 0.01 0.04 0.09 0.00 0.00 0.21 -0.01 4 1 0.01 0.35 -0.26 0.02 0.03 -0.07 0.02 0.03 -0.08 5 6 -0.02 -0.02 0.01 -0.01 -0.03 0.05 -0.03 -0.08 0.04 6 1 -0.01 0.15 -0.09 -0.01 0.31 -0.16 -0.02 -0.23 0.13 7 1 -0.04 -0.02 0.20 -0.06 -0.03 0.47 -0.10 -0.11 -0.11 8 1 0.00 -0.20 -0.09 0.03 -0.40 -0.14 0.06 0.04 0.15 9 6 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.04 -0.01 0.07 10 1 0.02 -0.07 0.04 0.00 -0.04 0.01 0.03 -0.06 0.14 11 1 0.07 0.00 0.03 0.01 -0.01 0.00 0.10 0.01 0.04 12 6 -0.03 -0.02 0.04 -0.02 -0.01 0.03 -0.04 -0.01 -0.10 13 1 0.21 0.11 0.25 -0.32 -0.10 -0.18 -0.05 -0.07 -0.14 14 1 0.00 -0.02 -0.28 -0.06 -0.03 0.42 -0.04 -0.05 -0.10 15 1 -0.32 -0.14 0.19 0.30 0.09 -0.11 -0.06 0.08 -0.14 16 7 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 17 8 0.03 0.03 -0.02 0.02 0.02 -0.04 -0.02 -0.02 0.08 18 1 0.12 0.12 -0.07 0.03 0.04 -0.04 0.57 0.43 -0.32 7 8 9 A A A Frequencies -- 354.4102 392.1829 432.4601 Red. masses -- 2.1902 1.6447 2.4979 Frc consts -- 0.1621 0.1490 0.2752 IR Inten -- 4.3600 28.0865 4.1885 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.04 -0.04 -0.02 -0.11 0.02 -0.03 0.04 -0.13 2 1 0.24 -0.01 0.02 0.04 -0.08 0.11 -0.08 0.01 -0.30 3 1 0.24 -0.02 0.00 -0.07 -0.18 -0.05 0.04 0.19 -0.01 4 1 0.16 -0.13 -0.19 -0.02 -0.17 0.05 -0.03 0.11 -0.19 5 6 0.01 -0.04 -0.17 -0.05 0.05 0.07 -0.04 0.16 -0.02 6 1 0.19 -0.07 -0.21 -0.15 0.01 0.13 -0.17 0.29 -0.06 7 1 -0.01 -0.05 -0.27 0.03 0.08 0.01 0.26 0.26 0.01 8 1 -0.12 -0.02 -0.22 0.00 0.17 0.16 -0.21 0.25 -0.04 9 6 -0.12 0.10 0.04 -0.02 -0.01 -0.06 -0.07 -0.05 0.12 10 1 -0.10 0.35 0.04 -0.03 0.00 0.01 -0.07 0.04 0.13 11 1 -0.36 0.02 0.05 -0.03 -0.02 -0.06 -0.15 -0.08 0.19 12 6 -0.05 -0.03 0.12 0.08 0.04 0.10 0.15 -0.11 -0.02 13 1 -0.16 0.08 0.13 0.08 0.07 0.12 0.26 -0.21 -0.03 14 1 -0.06 -0.07 0.23 0.07 0.17 0.19 0.16 0.11 -0.04 15 1 0.02 -0.11 0.15 0.20 -0.10 0.13 0.24 -0.12 -0.04 16 7 0.00 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 -0.14 0.00 17 8 -0.03 0.01 0.06 0.00 0.01 -0.09 0.01 0.03 0.06 18 1 0.18 0.09 -0.16 0.49 0.37 -0.45 -0.05 -0.01 0.11 10 11 12 A A A Frequencies -- 447.5410 551.8308 736.4176 Red. masses -- 2.1462 3.0637 4.1972 Frc consts -- 0.2533 0.5497 1.3411 IR Inten -- 6.4645 2.1824 21.9079 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.02 -0.08 -0.13 -0.21 0.04 0.06 0.09 2 1 0.29 0.02 0.10 -0.07 -0.12 -0.11 0.06 0.07 0.04 3 1 0.21 -0.04 0.03 -0.12 -0.20 -0.28 0.10 0.15 0.18 4 1 0.12 -0.24 -0.22 -0.08 -0.13 -0.12 0.04 0.07 0.03 5 6 -0.16 -0.03 -0.05 0.01 -0.01 0.06 -0.26 0.00 -0.01 6 1 -0.06 -0.06 -0.07 -0.23 -0.01 0.14 -0.26 0.00 -0.01 7 1 -0.24 -0.06 -0.06 -0.04 -0.02 0.21 -0.24 0.01 0.00 8 1 -0.17 -0.08 -0.08 0.29 -0.05 0.16 -0.25 0.01 0.01 9 6 0.05 -0.07 0.04 0.10 0.11 0.03 0.18 0.24 -0.20 10 1 0.02 -0.34 0.10 0.11 0.09 0.00 0.18 0.17 -0.20 11 1 0.31 0.01 0.00 0.14 0.13 0.02 0.16 0.24 -0.24 12 6 0.06 0.14 -0.01 -0.02 0.03 0.05 0.09 -0.25 0.01 13 1 0.18 0.03 -0.02 -0.13 0.28 0.14 0.09 -0.24 0.03 14 1 0.06 0.35 -0.03 -0.03 0.02 0.20 0.09 -0.22 0.02 15 1 0.15 0.10 -0.02 0.06 -0.19 0.15 0.08 -0.25 0.01 16 7 -0.13 0.05 0.01 0.03 0.03 -0.19 -0.01 -0.01 0.03 17 8 0.03 0.00 0.02 -0.02 -0.01 0.18 -0.03 -0.02 0.07 18 1 -0.19 -0.12 0.22 -0.17 -0.16 0.26 0.00 -0.09 -0.05 13 14 15 A A A Frequencies -- 838.6243 931.1546 981.8346 Red. masses -- 3.2718 2.4753 2.3398 Frc consts -- 1.3557 1.2645 1.3289 IR Inten -- 95.7113 22.3139 12.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.12 0.05 -0.03 0.02 0.03 0.06 0.17 2 1 0.03 0.11 0.32 -0.16 -0.11 -0.25 0.06 0.07 -0.05 3 1 -0.12 -0.18 -0.15 -0.05 0.09 0.04 0.15 0.22 0.32 4 1 0.08 0.09 0.33 0.04 0.21 0.21 0.04 0.05 -0.09 5 6 -0.13 0.02 -0.05 -0.18 -0.03 -0.02 0.10 -0.05 -0.04 6 1 -0.29 -0.05 0.05 -0.28 0.05 -0.03 -0.38 0.06 0.05 7 1 -0.27 -0.02 0.09 0.09 0.06 0.04 0.35 0.04 0.14 8 1 0.25 -0.05 0.08 -0.18 0.05 0.03 0.19 0.10 0.08 9 6 -0.09 -0.12 0.16 0.09 -0.05 0.00 0.01 0.03 -0.04 10 1 -0.06 0.00 0.06 0.14 0.41 -0.14 0.00 -0.06 0.02 11 1 -0.04 -0.10 0.10 -0.37 -0.21 0.13 0.04 0.04 0.02 12 6 0.06 -0.11 -0.03 -0.04 0.19 0.00 -0.07 0.06 -0.05 13 1 -0.12 0.22 0.06 -0.09 0.17 -0.04 0.04 0.17 0.08 14 1 0.05 -0.21 0.09 -0.03 -0.05 -0.01 -0.09 0.36 0.11 15 1 0.05 -0.29 0.06 -0.10 0.19 0.01 0.19 -0.34 0.07 16 7 0.09 0.11 -0.22 0.16 -0.14 0.01 -0.11 -0.14 -0.12 17 8 0.01 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.01 0.04 18 1 -0.05 0.06 0.11 -0.02 0.16 0.16 0.01 -0.07 -0.04 16 17 18 A A A Frequencies -- 1031.6652 1074.9375 1121.3593 Red. masses -- 1.2954 1.1949 1.4419 Frc consts -- 0.8123 0.8135 1.0682 IR Inten -- 20.0564 0.2166 37.2193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.06 -0.04 0.00 -0.06 -0.07 0.04 2 1 0.12 0.08 0.14 -0.21 -0.15 -0.27 0.08 -0.02 -0.28 3 1 0.10 -0.03 0.03 -0.14 0.10 0.00 0.20 0.29 0.36 4 1 -0.03 -0.15 -0.19 0.05 0.26 0.26 -0.06 -0.01 -0.36 5 6 0.04 0.03 -0.03 0.00 0.06 0.04 0.00 0.01 0.01 6 1 -0.05 -0.08 0.07 0.39 -0.10 0.01 0.08 -0.01 0.00 7 1 -0.19 -0.04 0.08 -0.36 -0.06 -0.12 -0.05 0.00 -0.02 8 1 0.29 -0.05 0.04 -0.01 -0.14 -0.08 0.00 -0.01 0.00 9 6 0.10 -0.05 0.00 0.01 0.00 0.00 0.02 0.02 0.07 10 1 0.13 0.44 0.01 0.01 0.04 0.01 0.02 0.09 0.11 11 1 -0.38 -0.21 -0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.12 12 6 -0.03 -0.04 0.03 -0.06 -0.02 -0.04 0.06 0.00 -0.07 13 1 0.15 -0.26 -0.01 0.14 0.04 0.10 -0.20 0.43 0.05 14 1 -0.02 0.21 -0.08 -0.08 0.38 0.09 0.04 -0.26 0.16 15 1 0.07 0.07 -0.06 0.23 -0.32 0.02 -0.07 -0.22 0.09 16 7 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.07 18 1 -0.03 0.28 0.29 0.00 0.02 0.03 -0.04 0.17 0.17 19 20 21 A A A Frequencies -- 1132.1312 1183.9139 1219.2178 Red. masses -- 1.2715 3.3881 1.2573 Frc consts -- 0.9602 2.7980 1.1011 IR Inten -- 6.2207 91.6538 8.7944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.04 0.02 -0.04 -0.07 0.05 0.00 2 1 -0.03 -0.08 -0.26 -0.07 -0.02 0.06 0.20 0.16 0.23 3 1 0.06 0.19 0.20 -0.10 -0.09 -0.16 0.15 -0.10 0.01 4 1 -0.01 0.09 -0.10 0.04 0.03 0.16 -0.07 -0.25 -0.23 5 6 -0.02 0.06 -0.09 0.00 -0.07 0.01 -0.02 0.03 0.05 6 1 -0.23 -0.14 0.10 -0.07 0.11 -0.07 0.24 -0.02 -0.01 7 1 -0.31 -0.03 0.16 0.32 0.04 0.00 -0.12 -0.01 -0.11 8 1 0.51 -0.05 0.09 -0.14 0.10 0.04 -0.10 -0.08 -0.05 9 6 -0.04 0.03 0.03 0.08 0.21 0.24 0.03 0.00 0.03 10 1 -0.02 -0.14 -0.18 0.08 0.10 0.15 0.09 0.03 -0.34 11 1 0.13 0.07 0.19 0.30 0.29 0.31 -0.05 -0.05 0.47 12 6 -0.01 0.00 0.05 -0.07 -0.02 0.04 -0.02 0.01 -0.04 13 1 0.06 -0.20 -0.04 0.17 -0.26 0.03 0.03 0.12 0.05 14 1 0.01 0.02 -0.10 -0.06 0.32 -0.09 -0.03 0.09 0.07 15 1 -0.02 0.21 -0.05 0.12 0.12 -0.08 0.08 -0.17 0.02 16 7 0.05 0.00 0.02 -0.01 -0.01 -0.01 0.06 -0.04 0.00 17 8 0.00 0.00 -0.01 -0.06 -0.15 -0.21 -0.01 0.01 -0.01 18 1 0.02 -0.22 -0.27 -0.12 0.03 0.03 0.01 -0.28 -0.32 22 23 24 A A A Frequencies -- 1275.6067 1289.3506 1329.9176 Red. masses -- 2.0517 1.8727 1.7384 Frc consts -- 1.9670 1.8342 1.8115 IR Inten -- 6.0602 1.5410 19.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.05 -0.04 -0.06 0.08 0.06 -0.05 0.00 2 1 -0.06 -0.01 -0.02 0.12 0.00 -0.27 -0.15 -0.13 -0.12 3 1 -0.04 0.00 0.01 0.12 0.18 0.28 -0.18 0.15 0.01 4 1 0.03 0.01 0.04 -0.04 0.10 -0.28 0.05 0.22 0.10 5 6 0.04 0.09 0.06 -0.02 -0.05 0.09 0.04 -0.06 0.00 6 1 0.35 -0.10 0.06 0.20 0.17 -0.12 -0.11 0.13 -0.05 7 1 -0.36 -0.05 -0.19 0.20 0.02 -0.21 0.16 -0.01 0.01 8 1 -0.02 -0.22 -0.14 -0.34 0.00 -0.04 -0.11 0.13 0.04 9 6 0.04 0.05 0.00 -0.03 -0.04 0.01 0.09 -0.05 0.02 10 1 0.01 0.02 0.22 0.00 0.06 -0.12 0.14 0.17 -0.24 11 1 -0.01 0.02 0.16 0.06 -0.01 -0.12 -0.25 -0.19 0.45 12 6 0.08 0.06 0.07 -0.04 -0.03 0.09 0.05 -0.03 0.00 13 1 -0.22 -0.10 -0.19 0.10 -0.34 -0.03 -0.12 0.10 -0.02 14 1 0.11 -0.42 -0.16 -0.01 0.18 -0.23 0.05 -0.09 0.02 15 1 -0.25 0.31 0.04 0.10 0.26 -0.10 -0.13 0.04 0.01 16 7 -0.11 -0.13 -0.13 0.07 0.08 -0.16 -0.14 0.12 0.00 17 8 -0.02 -0.02 -0.01 0.01 0.02 0.02 -0.02 0.02 0.00 18 1 -0.03 -0.01 0.03 0.01 0.00 0.01 -0.02 -0.32 -0.35 25 26 27 A A A Frequencies -- 1397.0631 1433.2440 1443.3004 Red. masses -- 1.1745 1.1991 1.1429 Frc consts -- 1.3507 1.4512 1.4028 IR Inten -- 17.9931 2.7903 6.8216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 2 1 0.05 0.02 -0.02 0.16 0.05 0.13 -0.02 -0.01 0.00 3 1 0.10 -0.04 0.02 0.11 0.14 0.14 -0.02 0.01 0.00 4 1 -0.01 -0.02 0.05 -0.02 0.15 0.12 0.00 0.02 0.01 5 6 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.07 -0.01 -0.01 6 1 0.04 -0.01 -0.01 -0.08 0.02 0.01 0.39 -0.04 -0.14 7 1 0.04 0.02 -0.01 -0.05 -0.02 0.03 0.36 0.13 0.03 8 1 0.07 -0.03 0.02 -0.10 0.05 -0.02 0.38 -0.01 0.19 9 6 0.06 -0.03 0.03 0.00 0.03 -0.09 0.00 0.00 0.00 10 1 0.01 0.15 0.64 -0.11 -0.27 0.56 0.01 0.00 -0.07 11 1 -0.06 -0.06 -0.38 -0.20 -0.08 0.58 -0.01 0.00 0.02 12 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.07 0.00 13 1 0.05 0.01 0.04 0.10 -0.10 0.00 0.13 -0.34 -0.16 14 1 -0.01 -0.01 0.00 -0.01 -0.08 0.01 0.00 -0.36 -0.03 15 1 0.06 0.01 -0.02 0.08 -0.08 0.01 0.13 -0.37 0.17 16 7 0.03 -0.01 0.00 0.04 0.04 -0.01 -0.03 0.02 0.00 17 8 -0.05 0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.09 -0.43 -0.42 -0.01 0.08 0.11 0.00 0.01 0.02 28 29 30 A A A Frequencies -- 1451.0627 1485.7690 1495.3066 Red. masses -- 1.1450 1.0452 1.0621 Frc consts -- 1.4204 1.3594 1.3992 IR Inten -- 8.8308 0.2735 5.3193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.02 -0.01 0.01 -0.01 -0.01 0.05 2 1 0.16 0.05 0.38 -0.07 -0.04 0.20 0.44 0.16 -0.21 3 1 0.20 0.29 0.23 -0.31 0.18 -0.03 -0.19 -0.32 -0.23 4 1 -0.02 0.18 0.39 0.02 0.07 -0.26 -0.01 0.45 -0.20 5 6 -0.05 0.00 0.00 -0.01 0.02 0.02 -0.02 0.01 -0.02 6 1 0.27 -0.05 -0.07 -0.12 -0.04 0.09 0.20 -0.18 0.02 7 1 0.22 0.09 -0.01 0.20 0.08 -0.28 0.10 0.05 0.23 8 1 0.25 -0.06 0.09 0.12 -0.35 -0.13 0.01 0.07 0.04 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 10 1 0.00 0.03 -0.09 0.00 -0.02 0.01 0.00 -0.11 0.03 11 1 0.04 0.01 -0.04 -0.02 0.00 0.00 -0.09 -0.02 0.01 12 6 0.02 -0.05 0.00 -0.02 -0.01 -0.03 0.02 -0.02 -0.01 13 1 -0.15 0.23 0.07 0.40 0.06 0.25 0.01 0.02 0.01 14 1 0.01 0.25 -0.01 -0.05 -0.21 0.33 -0.01 0.16 0.19 15 1 -0.13 0.25 -0.10 0.00 0.23 -0.14 -0.24 0.10 0.00 16 7 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1501.4622 1503.4153 1513.2265 Red. masses -- 1.1025 1.0859 1.0868 Frc consts -- 1.4644 1.4461 1.4662 IR Inten -- 3.4096 1.0270 26.6563 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 0.03 0.03 -0.01 0.00 -0.01 2 1 -0.28 -0.09 -0.09 -0.18 -0.05 -0.30 0.03 0.01 -0.04 3 1 -0.15 -0.01 -0.06 0.15 -0.20 -0.04 0.19 -0.03 0.06 4 1 0.03 -0.26 -0.24 0.01 -0.28 0.03 -0.01 -0.03 0.20 5 6 -0.04 0.00 -0.02 -0.03 -0.02 0.02 0.02 -0.02 -0.01 6 1 0.30 -0.18 -0.02 0.06 0.34 -0.23 0.13 0.13 -0.12 7 1 0.14 0.07 0.29 0.01 -0.01 -0.31 -0.24 -0.09 0.17 8 1 0.05 0.12 0.09 0.33 0.01 0.18 -0.08 0.32 0.14 9 6 0.00 0.00 -0.04 0.00 0.01 -0.03 0.02 0.03 0.04 10 1 -0.02 -0.06 0.14 -0.03 -0.07 0.13 0.02 -0.30 -0.20 11 1 -0.05 -0.02 0.17 -0.04 -0.01 0.15 -0.29 -0.07 -0.21 12 6 -0.01 -0.04 0.02 0.02 -0.03 -0.02 -0.03 0.01 -0.01 13 1 -0.10 0.35 0.19 0.03 0.00 0.01 0.36 0.04 0.22 14 1 0.03 0.00 -0.27 -0.01 0.22 0.28 -0.03 -0.31 0.19 15 1 0.30 0.23 -0.22 -0.34 0.14 0.01 0.11 0.19 -0.14 16 7 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.04 -0.01 0.03 0.06 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1521.2656 1529.9325 1540.3053 Red. masses -- 1.0557 1.0783 1.0717 Frc consts -- 1.4395 1.4871 1.4981 IR Inten -- 32.4823 15.6142 52.2999 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 2 1 -0.11 -0.04 0.39 -0.09 -0.03 0.01 0.27 0.09 -0.02 3 1 -0.40 0.31 0.01 0.08 0.06 0.07 -0.08 -0.12 -0.10 4 1 0.02 0.04 -0.35 0.00 -0.11 0.06 -0.01 0.28 -0.02 5 6 0.00 -0.02 0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 6 1 0.12 0.23 -0.19 0.15 -0.16 0.03 -0.04 0.36 -0.19 7 1 -0.25 -0.10 0.06 -0.06 -0.01 0.33 -0.20 -0.09 -0.22 8 1 0.02 0.31 0.19 -0.18 0.20 0.02 0.18 0.12 0.16 9 6 0.00 0.01 0.01 -0.03 -0.05 -0.03 -0.02 -0.03 -0.03 10 1 -0.01 -0.07 0.07 -0.01 0.47 0.08 0.00 0.32 0.04 11 1 -0.05 -0.01 -0.11 0.44 0.10 0.16 0.31 0.08 0.11 12 6 0.01 0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 13 1 -0.08 -0.10 -0.12 0.25 -0.11 0.05 0.02 0.19 0.13 14 1 0.00 0.16 0.05 -0.04 -0.07 0.35 0.01 -0.20 -0.19 15 1 -0.17 -0.07 0.09 -0.21 0.08 0.01 0.32 0.06 -0.12 16 7 0.04 -0.03 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 0.03 37 38 39 A A A Frequencies -- 3074.4822 3085.8297 3088.9409 Red. masses -- 1.0559 1.0315 1.0311 Frc consts -- 5.8806 5.7872 5.7968 IR Inten -- 9.0724 1.7118 2.2328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.00 0.00 -0.01 2 1 0.04 -0.11 0.01 -0.19 0.49 -0.02 -0.04 0.11 0.00 3 1 0.04 0.05 -0.08 -0.18 -0.24 0.39 -0.04 -0.06 0.10 4 1 -0.12 0.00 0.00 0.53 0.00 0.00 0.14 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 6 1 0.01 0.02 0.03 0.05 0.09 0.16 -0.11 -0.20 -0.33 7 1 0.02 -0.06 0.00 0.08 -0.25 0.01 -0.15 0.49 -0.02 8 1 0.02 0.02 -0.04 0.08 0.10 -0.17 -0.16 -0.20 0.36 9 6 -0.03 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.58 -0.05 0.07 0.07 -0.01 0.01 0.06 0.00 0.01 11 1 -0.25 0.73 0.04 -0.04 0.11 0.00 -0.02 0.05 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 13 1 0.01 0.01 -0.02 0.04 0.04 -0.08 0.15 0.16 -0.27 14 1 -0.04 0.00 0.00 -0.11 0.00 -0.01 -0.35 -0.01 -0.04 15 1 0.01 0.01 0.02 0.02 0.03 0.07 0.08 0.12 0.25 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3095.0435 3146.7587 3182.5014 Red. masses -- 1.0330 1.1150 1.1084 Frc consts -- 5.8302 6.5053 6.6146 IR Inten -- 1.2650 4.2736 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.04 0.04 -0.01 2 1 -0.07 0.19 -0.01 -0.02 0.05 0.00 0.16 -0.43 0.02 3 1 -0.06 -0.09 0.14 0.00 -0.01 0.01 -0.05 -0.04 0.08 4 1 0.19 0.00 0.00 -0.04 0.00 0.00 0.37 0.01 0.00 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 6 1 -0.07 -0.12 -0.20 0.00 0.01 0.01 0.03 0.05 0.11 7 1 -0.10 0.30 -0.01 0.00 0.02 0.00 -0.16 0.49 -0.01 8 1 -0.09 -0.12 0.21 0.01 0.01 -0.03 0.19 0.23 -0.43 9 6 0.00 -0.01 0.00 -0.08 0.05 -0.01 0.00 0.00 0.00 10 1 0.08 -0.01 0.01 0.79 -0.05 0.09 0.00 0.00 0.00 11 1 -0.04 0.12 0.00 0.18 -0.56 -0.03 0.00 0.00 0.00 12 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 13 1 -0.20 -0.22 0.37 -0.01 -0.02 0.03 -0.08 -0.09 0.15 14 1 0.50 0.01 0.05 -0.02 0.00 0.00 -0.20 0.00 -0.02 15 1 -0.11 -0.17 -0.35 0.00 -0.01 -0.01 0.00 -0.01 -0.02 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.5419 3186.7113 3190.0768 Red. masses -- 1.1087 1.1087 1.1082 Frc consts -- 6.6245 6.6336 6.6444 IR Inten -- 1.0225 0.6328 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.02 0.00 0.06 -0.04 -0.04 -0.03 0.03 2 1 0.12 -0.35 0.02 0.19 -0.48 0.01 -0.06 0.14 0.00 3 1 0.10 0.15 -0.24 -0.22 -0.28 0.48 0.17 0.24 -0.40 4 1 0.64 0.00 0.01 -0.03 0.01 -0.01 0.31 0.00 0.01 5 6 0.00 0.05 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.01 6 1 -0.02 -0.04 -0.08 -0.01 -0.01 -0.02 0.03 0.04 0.08 7 1 0.12 -0.39 0.01 0.04 -0.12 0.00 -0.06 0.19 0.00 8 1 -0.14 -0.17 0.32 -0.04 -0.05 0.10 0.07 0.08 -0.15 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.00 0.01 0.04 0.00 0.00 0.03 0.00 0.00 11 1 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 12 6 0.02 0.01 -0.01 -0.05 -0.02 0.02 -0.06 -0.02 0.02 13 1 -0.05 -0.06 0.10 0.17 0.18 -0.31 0.21 0.23 -0.39 14 1 -0.12 0.00 -0.01 0.42 0.01 0.05 0.53 0.01 0.06 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.01 0.03 0.08 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3199.7087 3206.3465 3824.7595 Red. masses -- 1.1081 1.1083 1.0678 Frc consts -- 6.6842 6.7135 9.2033 IR Inten -- 0.1628 0.3421 104.9298 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 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 0.22 0.40 0.67 0.06 0.11 0.18 0.00 0.00 0.00 7 1 -0.07 0.23 -0.02 -0.02 0.05 0.00 0.00 0.00 0.00 8 1 -0.16 -0.21 0.36 -0.05 -0.06 0.10 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.01 0.01 0.02 -0.02 -0.01 -0.09 0.00 0.00 0.00 13 1 0.04 0.04 -0.07 -0.19 -0.19 0.31 0.00 0.00 0.00 14 1 -0.10 0.00 -0.01 0.26 0.01 0.02 0.00 0.00 0.00 15 1 -0.06 -0.10 -0.20 0.21 0.36 0.71 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 0.49 -0.49 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.44028 673.35506 675.05896 X -0.07534 0.83606 -0.54344 Y -0.03407 0.54252 0.83935 Z 0.99658 0.08175 -0.01239 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21848 0.12863 0.12831 Rotational constants (GHZ): 4.55237 2.68022 2.67346 Zero-point vibrational energy 443187.7 (Joules/Mol) 105.92439 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.06 303.23 367.33 381.34 413.10 (Kelvin) 493.11 509.92 564.26 622.21 643.91 793.96 1059.54 1206.59 1339.72 1412.64 1484.33 1546.59 1613.38 1628.88 1703.39 1754.18 1835.31 1855.09 1913.45 2010.06 2062.12 2076.58 2087.75 2137.69 2151.41 2160.27 2163.08 2177.19 2188.76 2201.23 2216.15 4423.49 4439.82 4444.29 4453.07 4527.48 4578.90 4581.84 4584.96 4589.80 4603.66 4613.21 5502.97 Zero-point correction= 0.168801 (Hartree/Particle) Thermal correction to Energy= 0.176507 Thermal correction to Enthalpy= 0.177452 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -289.225906 Sum of electronic and thermal Energies= -289.218200 Sum of electronic and thermal Enthalpies= -289.217255 Sum of electronic and thermal Free Energies= -289.256547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.760 28.628 82.696 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.983 22.666 16.598 Vibration 1 0.611 1.925 2.967 Vibration 2 0.643 1.824 2.037 Vibration 3 0.666 1.754 1.694 Vibration 4 0.671 1.737 1.628 Vibration 5 0.684 1.698 1.491 Vibration 6 0.722 1.590 1.199 Vibration 7 0.730 1.566 1.147 Vibration 8 0.760 1.487 0.992 Vibration 9 0.793 1.400 0.851 Vibration 10 0.807 1.366 0.803 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.282456D-63 -63.549049 -146.327092 Total V=0 0.124159D+15 14.093977 32.452581 Vib (Bot) 0.553018D-76 -76.257261 -175.588832 Vib (Bot) 1 0.158551D+01 0.200169 0.460905 Vib (Bot) 2 0.942100D+00 -0.025903 -0.059644 Vib (Bot) 3 0.762519D+00 -0.117749 -0.271128 Vib (Bot) 4 0.731000D+00 -0.136083 -0.313342 Vib (Bot) 5 0.667083D+00 -0.175820 -0.404841 Vib (Bot) 6 0.540850D+00 -0.266923 -0.614613 Vib (Bot) 7 0.519086D+00 -0.284761 -0.655686 Vib (Bot) 8 0.457058D+00 -0.340029 -0.782946 Vib (Bot) 9 0.402127D+00 -0.395637 -0.910987 Vib (Bot) 10 0.383940D+00 -0.415736 -0.957268 Vib (Bot) 11 0.283885D+00 -0.546857 -1.259185 Vib (V=0) 0.243089D+02 1.385765 3.190841 Vib (V=0) 1 0.216248D+01 0.334952 0.771256 Vib (V=0) 2 0.156656D+01 0.194947 0.448883 Vib (V=0) 3 0.141183D+01 0.149783 0.344887 Vib (V=0) 4 0.138564D+01 0.141651 0.326163 Vib (V=0) 5 0.133367D+01 0.125047 0.287932 Vib (V=0) 6 0.123656D+01 0.092215 0.212332 Vib (V=0) 7 0.122073D+01 0.086619 0.199448 Vib (V=0) 8 0.117742D+01 0.070932 0.163328 Vib (V=0) 9 0.114164D+01 0.057530 0.132469 Vib (V=0) 10 0.113040D+01 0.053234 0.122576 Vib (V=0) 11 0.107497D+01 0.031396 0.072293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151960D+06 5.181728 11.931370 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001010 0.000003748 -0.000000695 2 1 -0.000005628 0.000002565 -0.000003565 3 1 -0.000002638 0.000004273 0.000000054 4 1 -0.000003184 0.000005843 -0.000000672 5 6 -0.000000587 -0.000002055 -0.000001409 6 1 0.000001948 -0.000005795 -0.000000289 7 1 -0.000002628 -0.000003907 -0.000003133 8 1 0.000000556 -0.000002671 -0.000000443 9 6 -0.000003171 0.000000453 -0.000001667 10 1 -0.000001629 0.000001036 -0.000000699 11 1 -0.000002979 -0.000001802 -0.000002671 12 6 0.000002486 0.000003432 0.000004065 13 1 0.000003448 0.000002879 0.000003924 14 1 0.000003614 0.000003891 0.000003515 15 1 0.000005313 -0.000000212 0.000003147 16 7 0.000001183 -0.000001928 -0.000001478 17 8 0.000003648 -0.000004492 0.000002525 18 1 0.000001258 -0.000005258 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000002988 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 --- 0.00117 0.00262 0.00284 0.00329 0.00582 Eigenvalues --- 0.01015 0.01052 0.01620 0.01666 0.01734 Eigenvalues --- 0.04715 0.05457 0.06023 0.06271 0.06371 Eigenvalues --- 0.06500 0.06729 0.06797 0.07735 0.07886 Eigenvalues --- 0.10825 0.11005 0.11116 0.11237 0.11617 Eigenvalues --- 0.12584 0.13416 0.16546 0.19469 0.19833 Eigenvalues --- 0.21601 0.25282 0.41605 0.42452 0.44425 Eigenvalues --- 0.50203 0.62230 0.67076 0.68294 0.77024 Eigenvalues --- 0.78071 0.82680 0.87252 0.90568 0.92479 Eigenvalues --- 0.93086 0.96063 1.12678 Angle between quadratic step and forces= 85.84 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000005 0.000004 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.97627 0.00000 0.00000 0.00001 0.00001 -5.97626 Y1 0.27231 0.00000 0.00000 -0.00002 -0.00001 0.27230 Z1 0.08189 0.00000 0.00000 -0.00001 -0.00001 0.08188 X2 -5.25447 -0.00001 0.00000 -0.00011 -0.00010 -5.25457 Y2 -1.65794 0.00000 0.00000 -0.00006 -0.00005 -1.65799 Z2 0.13119 0.00000 0.00000 0.00001 0.00001 0.13120 X3 -5.25335 0.00000 0.00000 0.00008 0.00009 -5.25326 Y3 1.24417 0.00000 0.00000 -0.00005 -0.00005 1.24412 Z3 -1.58450 0.00000 0.00000 0.00000 0.00000 -1.58450 X4 -8.03681 0.00000 0.00000 0.00001 0.00001 -8.03680 Y4 0.25627 0.00001 0.00000 0.00010 0.00011 0.25637 Z4 0.03776 0.00000 0.00000 -0.00007 -0.00007 0.03769 X5 -2.26559 0.00000 0.00000 0.00001 0.00001 -2.26558 Y5 1.63123 0.00000 0.00000 0.00000 0.00000 1.63124 Z5 2.55111 0.00000 0.00000 -0.00002 -0.00002 2.55109 X6 -1.68343 0.00000 0.00000 0.00002 0.00002 -1.68341 Y6 2.64016 -0.00001 0.00000 -0.00018 -0.00018 2.63998 Z6 4.24764 0.00000 0.00000 0.00008 0.00008 4.24772 X7 -1.61309 0.00000 0.00000 0.00001 0.00001 -1.61308 Y7 -0.32404 0.00000 0.00000 -0.00001 0.00000 -0.32404 Z7 2.60980 0.00000 0.00000 -0.00023 -0.00023 2.60957 X8 -1.50346 0.00000 0.00000 0.00000 0.00000 -1.50346 Y8 2.56899 0.00000 0.00000 0.00016 0.00017 2.56915 Z8 0.88288 0.00000 0.00000 0.00006 0.00007 0.88295 X9 -6.23415 0.00000 0.00000 0.00002 0.00001 -6.23413 Y9 0.32001 0.00000 0.00000 -0.00001 0.00000 0.32000 Z9 4.75963 0.00000 0.00000 0.00001 0.00000 4.75963 X10 -8.28086 0.00000 0.00000 0.00001 0.00001 -8.28085 Y10 0.44015 0.00000 0.00000 -0.00009 -0.00009 0.44006 Z10 4.51138 0.00000 0.00000 -0.00004 -0.00005 4.51133 X11 -5.61123 0.00000 0.00000 0.00008 0.00008 -5.61115 Y11 -1.64848 0.00000 0.00000 0.00001 0.00001 -1.64847 Z11 4.64819 0.00000 0.00000 0.00006 0.00006 4.64825 X12 -6.03355 0.00000 0.00000 -0.00001 -0.00001 -6.03355 Y12 4.35369 0.00000 0.00000 -0.00001 -0.00001 4.35368 Z12 2.34871 0.00000 0.00000 0.00002 0.00001 2.34872 X13 -5.16124 0.00000 0.00000 -0.00009 -0.00009 -5.16133 Y13 5.32044 0.00000 0.00000 -0.00001 0.00000 5.32044 Z13 0.75247 0.00000 0.00000 -0.00002 -0.00002 0.75244 X14 -8.08321 0.00000 0.00000 -0.00002 -0.00002 -8.08323 Y14 4.34577 0.00000 0.00000 -0.00002 -0.00001 4.34575 Z14 2.13445 0.00000 0.00000 0.00014 0.00014 2.13459 X15 -5.51323 0.00001 0.00000 0.00011 0.00010 -5.51313 Y15 5.25902 0.00000 0.00000 -0.00001 -0.00001 5.25902 Z15 4.12143 0.00000 0.00000 -0.00002 -0.00002 4.12141 X16 -5.10462 0.00000 0.00000 0.00001 0.00001 -5.10461 Y16 1.65790 0.00000 0.00000 -0.00002 -0.00002 1.65789 Z16 2.40470 0.00000 0.00000 -0.00001 -0.00001 2.40469 X17 -5.53597 0.00000 0.00000 -0.00005 -0.00005 -5.53602 Y17 1.55557 0.00000 0.00000 0.00008 0.00008 1.55565 Z17 6.93294 0.00000 0.00000 -0.00001 -0.00001 6.93293 X18 -4.21643 0.00000 0.00000 -0.00009 -0.00010 -4.21654 Y18 0.65460 -0.00001 0.00000 0.00008 0.00008 0.65468 Z18 7.81885 0.00000 0.00000 0.00007 0.00007 7.81892 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.460424D-10 Optimization completed. -- Stationary point found. 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LINCOLN (1848) Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:06:38 2013.