Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89368/Gau-27568.inp" -scrdir="/home/scan-user-1/run/89368/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27569. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644445.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- ohcation -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.41464 -0.87385 -1.23546 H -0.47209 -1.50374 -1.23602 H 0.4208 -0.23079 -2.11618 H 1.32053 -1.47901 -1.20753 C 0.41475 -0.87382 1.23545 H 1.32062 -1.47901 1.20743 H 0.42103 -0.23075 2.11615 H -0.472 -1.50369 1.23611 C 1.57509 0.92179 -0.00008 H 1.54484 1.54462 -0.89468 H 1.54491 1.54466 0.8945 H 2.483 0.31894 -0.0001 N 0.38558 -0.00217 -0.00001 C -0.87968 0.84177 0.00004 H -0.83245 1.47089 0.89817 H -0.83251 1.47091 -0.89809 O -1.93902 -0.05302 0.00007 H -2.78246 0.42091 0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414641 -0.873846 -1.235460 2 1 0 -0.472094 -1.503740 -1.236020 3 1 0 0.420802 -0.230793 -2.116181 4 1 0 1.320531 -1.479005 -1.207529 5 6 0 0.414754 -0.873821 1.235445 6 1 0 1.320624 -1.479007 1.207428 7 1 0 0.421031 -0.230751 2.116153 8 1 0 -0.471998 -1.503691 1.236113 9 6 0 1.575090 0.921792 -0.000080 10 1 0 1.544841 1.544620 -0.894679 11 1 0 1.544908 1.544660 0.894495 12 1 0 2.482995 0.318942 -0.000100 13 7 0 0.385583 -0.002165 -0.000014 14 6 0 -0.879680 0.841767 0.000036 15 1 0 -0.832445 1.470892 0.898167 16 1 0 -0.832507 1.470905 -0.898089 17 8 0 -1.939018 -0.053018 0.000065 18 1 0 -2.782458 0.420914 0.000169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087688 0.000000 3 H 1.090516 1.786712 0.000000 4 H 1.089786 1.793022 1.786951 0.000000 5 C 2.470905 2.700266 3.412758 2.674846 0.000000 6 H 2.674832 3.030658 3.662526 2.414957 1.089787 7 H 3.412759 3.695299 4.232334 3.662526 1.090516 8 H 2.700279 2.472133 3.695299 3.030702 1.087688 9 C 2.469235 3.406129 2.671838 2.699363 2.469236 10 H 2.691182 3.671109 2.430560 3.048032 3.415169 11 H 3.415170 4.230855 3.671514 3.689363 2.691198 12 H 2.688298 3.685406 3.005436 2.458012 2.688285 13 N 1.512283 2.125570 2.128773 2.124447 1.512281 14 C 2.478920 2.682418 2.705552 3.418351 2.478919 15 H 3.406668 3.678728 3.681393 4.215585 2.677114 16 H 2.677136 3.015395 2.439325 3.665146 3.406665 17 O 2.782084 2.405071 3.174721 3.757177 2.782108 18 H 3.663963 3.251190 3.894167 4.680037 3.663934 6 7 8 9 10 6 H 0.000000 7 H 1.786950 0.000000 8 H 1.793021 1.786714 0.000000 9 C 2.699382 2.671825 3.406128 0.000000 10 H 3.689370 3.671512 4.230853 1.090476 0.000000 11 H 3.048080 2.430562 3.671111 1.090477 1.789174 12 H 2.458018 3.005393 3.685403 1.089825 1.784010 13 N 2.124448 2.128772 2.125567 1.506195 2.129988 14 C 3.418351 2.705567 2.682399 2.456074 2.678212 15 H 3.665140 2.439320 3.015340 2.627657 2.978460 16 H 4.215585 3.681392 3.678723 2.627636 2.378493 17 O 3.757185 3.174783 2.405081 3.646808 3.935770 18 H 4.680006 3.894149 3.251136 4.386240 4.559494 11 12 13 14 15 11 H 0.000000 12 H 1.784010 0.000000 13 N 2.129988 2.121850 0.000000 14 C 2.678198 3.403076 1.520892 0.000000 15 H 2.378500 3.622984 2.111923 1.097574 0.000000 16 H 2.978405 3.622976 2.111923 1.097574 1.796256 17 O 3.935774 4.437629 2.325157 1.386664 2.086479 18 H 4.559465 5.266440 3.196166 1.948764 2.389855 16 17 18 16 H 0.000000 17 O 2.086478 0.000000 18 H 2.389907 0.967472 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414641 -0.873846 1.235460 2 1 0 0.472094 -1.503740 1.236020 3 1 0 -0.420802 -0.230793 2.116181 4 1 0 -1.320531 -1.479005 1.207529 5 6 0 -0.414754 -0.873821 -1.235445 6 1 0 -1.320624 -1.479007 -1.207428 7 1 0 -0.421031 -0.230751 -2.116153 8 1 0 0.471998 -1.503691 -1.236113 9 6 0 -1.575090 0.921792 0.000080 10 1 0 -1.544841 1.544620 0.894679 11 1 0 -1.544908 1.544660 -0.894495 12 1 0 -2.482995 0.318942 0.000100 13 7 0 -0.385583 -0.002165 0.000014 14 6 0 0.879680 0.841767 -0.000036 15 1 0 0.832445 1.470892 -0.898167 16 1 0 0.832507 1.470905 0.898089 17 8 0 1.939018 -0.053018 -0.000065 18 1 0 2.782458 0.420914 -0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734168 2.7358304 2.7259224 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0253238923 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-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=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=65943271. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393219052 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -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=65862020. 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= 2.89D+01 1.47D+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= 1.44D+00 1.92D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.01D-03 2.31D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D-08 1.83D-05. 18 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.93D-12 4.50D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.55D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 291 with 57 vectors. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (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 -- -19.34189 -14.64139 -10.46951 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91706 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66103 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57100 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06442 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75322 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16079 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41966 1.44995 1.56041 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76668 1.79020 1.82915 Alpha virt. eigenvalues -- 1.82932 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92636 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15815 2.21489 Alpha virt. eigenvalues -- 2.23424 2.23956 2.35181 2.37440 2.40694 Alpha virt. eigenvalues -- 2.43395 2.45105 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98219 3.04610 3.05590 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 3.83874 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939499 0.390759 0.387622 0.390355 -0.046389 -0.003538 2 H 0.390759 0.467673 -0.021473 -0.021765 -0.002389 -0.000407 3 H 0.387622 -0.021473 0.510637 -0.024496 0.003830 0.000046 4 H 0.390355 -0.021765 -0.024496 0.505810 -0.003538 0.003267 5 C -0.046389 -0.002389 0.003830 -0.003538 4.939501 0.390355 6 H -0.003538 -0.000407 0.000046 0.003267 0.390355 0.505809 7 H 0.003830 0.000030 -0.000202 0.000046 0.387622 -0.024496 8 H -0.002389 0.002611 0.000030 -0.000407 0.390759 -0.021765 9 C -0.042129 0.003522 -0.002980 -0.003228 -0.042128 -0.003228 10 H -0.003441 0.000012 0.003297 -0.000392 0.004010 0.000021 11 H 0.004010 -0.000179 0.000014 0.000021 -0.003441 -0.000392 12 H -0.003016 0.000018 -0.000422 0.003154 -0.003015 0.003154 13 N 0.228409 -0.027520 -0.029483 -0.029382 0.228408 -0.029382 14 C -0.038960 -0.005758 -0.002213 0.003904 -0.038959 0.003904 15 H 0.005102 0.000275 -0.000080 -0.000136 -0.007941 -0.000082 16 H -0.007941 -0.000192 0.004100 -0.000082 0.005102 -0.000136 17 O -0.002415 0.010293 -0.000690 0.000195 -0.002415 0.000195 18 H 0.000177 -0.000243 -0.000026 0.000000 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003830 -0.002389 -0.042129 -0.003441 0.004010 -0.003016 2 H 0.000030 0.002611 0.003522 0.000012 -0.000179 0.000018 3 H -0.000202 0.000030 -0.002980 0.003297 0.000014 -0.000422 4 H 0.000046 -0.000407 -0.003228 -0.000392 0.000021 0.003154 5 C 0.387622 0.390759 -0.042128 0.004010 -0.003441 -0.003015 6 H -0.024496 -0.021765 -0.003228 0.000021 -0.000392 0.003154 7 H 0.510639 -0.021473 -0.002980 0.000014 0.003297 -0.000422 8 H -0.021473 0.467675 0.003522 -0.000179 0.000012 0.000018 9 C -0.002980 0.003522 4.919856 0.389000 0.389000 0.392239 10 H 0.000014 -0.000179 0.389000 0.502753 -0.023731 -0.022780 11 H 0.003297 0.000012 0.389000 -0.023731 0.502754 -0.022780 12 H -0.000422 0.000018 0.392239 -0.022780 -0.022780 0.493765 13 N -0.029483 -0.027521 0.240340 -0.028894 -0.028894 -0.028205 14 C -0.002214 -0.005758 -0.041647 -0.003426 -0.003426 0.003578 15 H 0.004100 -0.000192 -0.001168 -0.000774 0.004545 -0.000104 16 H -0.000080 0.000275 -0.001167 0.004545 -0.000774 -0.000104 17 O -0.000690 0.010294 0.002133 0.000007 0.000007 -0.000078 18 H -0.000026 -0.000243 -0.000130 -0.000003 -0.000003 0.000004 13 14 15 16 17 18 1 C 0.228409 -0.038960 0.005102 -0.007941 -0.002415 0.000177 2 H -0.027520 -0.005758 0.000275 -0.000192 0.010293 -0.000243 3 H -0.029483 -0.002213 -0.000080 0.004100 -0.000690 -0.000026 4 H -0.029382 0.003904 -0.000136 -0.000082 0.000195 0.000000 5 C 0.228408 -0.038959 -0.007941 0.005102 -0.002415 0.000177 6 H -0.029382 0.003904 -0.000082 -0.000136 0.000195 0.000000 7 H -0.029483 -0.002214 0.004100 -0.000080 -0.000690 -0.000026 8 H -0.027521 -0.005758 -0.000192 0.000275 0.010294 -0.000243 9 C 0.240340 -0.041647 -0.001168 -0.001167 0.002133 -0.000130 10 H -0.028894 -0.003426 -0.000774 0.004545 0.000007 -0.000003 11 H -0.028894 -0.003426 0.004545 -0.000774 0.000007 -0.000003 12 H -0.028205 0.003578 -0.000104 -0.000104 -0.000078 0.000004 13 N 6.878200 0.221571 -0.036487 -0.036490 -0.060063 0.004694 14 C 0.221571 4.703077 0.385495 0.385496 0.251843 -0.019186 15 H -0.036487 0.385495 0.577871 -0.046735 -0.035976 -0.002099 16 H -0.036490 0.385496 -0.046735 0.577871 -0.035978 -0.002097 17 O -0.060063 0.251843 -0.035976 -0.035978 8.082742 0.299672 18 H 0.004694 -0.019186 -0.002099 -0.002097 0.299672 0.356671 Mulliken charges: 1 1 C -0.199546 2 H 0.204734 3 H 0.172488 4 H 0.176673 5 C -0.199547 6 H 0.176674 7 H 0.172487 8 H 0.204732 9 C -0.198827 10 H 0.179960 11 H 0.179959 12 H 0.184997 13 N -0.409820 14 C 0.202678 15 H 0.154385 16 H 0.154385 17 O -0.519075 18 H 0.362662 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354348 5 C 0.354346 9 C 0.346090 13 N -0.409820 14 C 0.511448 17 O -0.156413 APT charges: 1 1 C 0.175536 2 H 0.080038 3 H 0.044563 4 H 0.049487 5 C 0.175534 6 H 0.049488 7 H 0.044563 8 H 0.080038 9 C 0.185956 10 H 0.049406 11 H 0.049405 12 H 0.057591 13 N -0.390699 14 C 0.662390 15 H -0.023546 16 H -0.023549 17 O -0.608573 18 H 0.342371 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349625 5 C 0.349623 9 C 0.342359 13 N -0.390699 14 C 0.615295 17 O -0.266203 Electronic spatial extent (au): = 601.2118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8161 Y= 1.3514 Z= -0.0001 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3514 ZZ= -31.3130 XY= 3.2062 XZ= -0.0007 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= 3.2062 XZ= -0.0007 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7945 YYY= 0.1126 ZZZ= 0.0000 XYY= 0.8881 XXY= 9.3875 XXZ= -0.0022 XZZ= -0.5615 YZZ= -1.1625 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4729 YYYY= -186.6341 ZZZZ= -177.3298 XXXY= 21.9658 XXXZ= -0.0050 YYYX= 0.4785 YYYZ= -0.0002 ZZZX= 0.0037 ZZZY= 0.0001 XXYY= -77.1473 XXZZ= -90.6025 YYZZ= -56.1541 XXYZ= -0.0012 YYXZ= 0.0007 ZZXY= 0.5375 N-N= 2.860253238923D+02 E-N=-1.234263422170D+03 KE= 2.866392682771D+02 Exact polarizability: 54.373 0.345 50.342 0.000 0.000 49.265 Approx polarizability: 71.431 -0.230 69.232 0.000 0.000 66.417 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 --- -121.5975 -3.3556 0.0007 0.0008 0.0008 3.7881 Low frequencies --- 4.8892 129.6446 217.5059 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5491755 3.0464455 273.9191932 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 -- -121.5967 129.6443 217.5055 Red. masses -- 1.1411 1.7751 1.2492 Frc consts -- 0.0099 0.0176 0.0348 IR Inten -- 149.4033 0.1644 0.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.08 0.00 -0.04 0.05 -0.01 -0.03 2 1 0.00 -0.02 -0.02 -0.04 -0.16 -0.20 0.20 0.20 0.07 3 1 0.03 0.00 -0.01 0.36 -0.01 -0.03 -0.21 -0.02 -0.03 4 1 0.00 0.01 0.00 -0.04 0.17 0.12 0.20 -0.23 -0.15 5 6 -0.01 0.00 -0.01 -0.08 0.00 -0.04 -0.05 0.01 -0.03 6 1 0.00 -0.01 0.00 0.04 -0.17 0.12 -0.20 0.23 -0.15 7 1 -0.03 0.00 -0.01 -0.36 0.01 -0.03 0.21 0.02 -0.03 8 1 0.00 0.02 -0.02 0.04 0.16 -0.20 -0.20 -0.20 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.03 10 1 0.01 0.00 0.00 -0.06 -0.16 0.16 0.22 0.23 -0.14 11 1 -0.01 0.00 0.00 0.06 0.16 0.16 -0.22 -0.23 -0.14 12 1 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.42 13 7 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.05 15 1 0.04 -0.01 0.00 0.07 -0.20 -0.26 0.03 -0.08 -0.11 16 1 -0.04 0.01 0.00 -0.07 0.20 -0.26 -0.03 0.08 -0.11 17 8 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 0.09 18 1 0.00 0.00 -0.99 0.00 0.00 0.31 0.00 0.00 0.14 4 5 6 A A A Frequencies -- 271.7181 272.8945 290.9127 Red. masses -- 1.1580 1.0358 2.3707 Frc consts -- 0.0504 0.0454 0.1182 IR Inten -- 1.5674 0.5612 2.7145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 -0.02 -0.01 -0.01 -0.11 -0.10 -0.03 2 1 -0.22 -0.33 -0.21 -0.15 -0.19 -0.13 -0.01 0.03 0.10 3 1 0.37 -0.07 0.01 0.23 -0.02 0.00 -0.38 -0.15 0.00 4 1 -0.22 0.25 0.15 -0.15 0.18 0.10 -0.01 -0.25 -0.24 5 6 -0.02 -0.04 0.02 0.02 0.01 -0.01 -0.11 -0.10 0.03 6 1 -0.22 0.25 -0.15 0.15 -0.18 0.10 -0.01 -0.25 0.24 7 1 0.37 -0.07 -0.01 -0.23 0.02 0.00 -0.38 -0.15 0.00 8 1 -0.22 -0.33 0.21 0.15 0.19 -0.13 -0.01 0.03 -0.10 9 6 0.03 0.01 0.00 0.00 0.00 -0.01 0.12 0.11 0.00 10 1 0.05 0.01 0.00 0.23 0.31 -0.23 0.22 0.10 0.00 11 1 0.05 0.01 0.00 -0.23 -0.31 -0.23 0.22 0.10 0.00 12 1 0.01 0.05 0.00 0.00 0.00 0.43 0.02 0.26 0.00 13 7 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 15 1 -0.05 0.01 0.00 0.00 0.05 0.07 -0.08 -0.02 0.00 16 1 -0.05 0.01 0.00 0.00 -0.05 0.07 -0.08 -0.02 0.00 17 8 0.02 0.07 0.00 0.00 0.00 0.00 0.11 0.14 0.00 18 1 0.00 0.11 0.00 0.00 0.00 0.04 0.03 0.28 0.00 7 8 9 A A A Frequencies -- 361.5683 388.8638 440.5399 Red. masses -- 2.2442 2.9000 2.5024 Frc consts -- 0.1729 0.2584 0.2861 IR Inten -- 0.0956 4.3686 0.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.13 -0.10 -0.09 0.04 0.04 0.16 2 1 0.23 0.09 -0.13 0.19 0.00 -0.28 0.07 0.08 0.26 3 1 0.25 0.01 -0.01 0.15 -0.24 0.01 0.08 0.25 0.01 4 1 0.22 -0.07 0.13 0.19 -0.19 -0.11 0.05 0.02 0.35 5 6 -0.17 0.00 0.00 0.13 -0.10 0.09 0.04 0.04 -0.16 6 1 -0.22 0.07 0.13 0.19 -0.19 0.11 0.05 0.02 -0.35 7 1 -0.25 -0.01 -0.01 0.15 -0.24 -0.01 0.08 0.25 -0.01 8 1 -0.23 -0.09 -0.13 0.19 0.00 0.28 0.07 0.08 -0.26 9 6 0.00 0.00 -0.17 0.06 0.17 0.00 0.14 0.03 0.00 10 1 -0.13 0.06 -0.20 0.17 0.16 0.00 0.28 0.04 -0.01 11 1 0.13 -0.06 -0.20 0.17 0.16 0.00 0.28 0.04 0.01 12 1 0.00 0.00 -0.27 -0.04 0.32 0.00 0.00 0.24 0.00 13 7 0.00 0.00 -0.01 -0.04 0.04 0.00 -0.03 -0.14 0.00 14 6 0.00 0.00 0.16 -0.10 0.05 0.00 -0.14 -0.08 0.00 15 1 0.05 0.20 0.29 -0.07 0.05 0.00 -0.18 -0.07 0.01 16 1 -0.05 -0.20 0.29 -0.07 0.05 0.00 -0.18 -0.07 -0.01 17 8 0.00 0.00 0.02 -0.20 -0.04 0.00 -0.07 0.03 0.00 18 1 0.00 0.00 0.07 -0.13 -0.15 0.00 -0.12 0.11 0.00 10 11 12 A A A Frequencies -- 448.6508 552.3537 738.1902 Red. masses -- 2.2789 3.4424 3.6954 Frc consts -- 0.2703 0.6188 1.1865 IR Inten -- 0.0053 14.5084 11.6004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.08 -0.06 0.01 -0.01 0.01 0.15 -0.22 2 1 0.00 -0.16 -0.03 -0.16 -0.12 0.19 0.01 0.16 -0.20 3 1 0.01 -0.28 0.18 -0.21 0.00 -0.01 0.02 0.14 -0.22 4 1 0.00 -0.15 -0.02 -0.14 0.14 -0.24 0.03 0.13 -0.17 5 6 0.00 0.15 0.08 -0.06 0.01 0.01 0.01 0.15 0.22 6 1 0.00 0.15 -0.02 -0.14 0.14 0.24 0.03 0.13 0.17 7 1 -0.01 0.28 0.18 -0.21 0.00 0.01 0.02 0.14 0.22 8 1 0.00 0.16 -0.03 -0.16 -0.12 -0.19 0.01 0.16 0.20 9 6 0.00 0.00 -0.13 0.23 -0.17 0.00 0.12 -0.10 0.00 10 1 -0.17 0.18 -0.25 0.15 -0.16 -0.01 0.10 -0.11 0.00 11 1 0.17 -0.18 -0.25 0.15 -0.16 0.01 0.10 -0.11 0.00 12 1 0.00 0.00 -0.21 0.26 -0.23 0.00 0.15 -0.14 0.00 13 7 0.00 0.00 0.15 0.19 0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 -0.10 0.00 0.17 0.00 -0.17 -0.22 0.00 15 1 -0.10 -0.24 -0.26 0.00 0.18 0.00 -0.20 -0.20 0.01 16 1 0.10 0.24 -0.26 0.00 0.18 0.00 -0.20 -0.20 -0.01 17 8 0.00 0.00 -0.02 -0.21 0.01 0.00 0.03 -0.01 0.00 18 1 0.00 0.00 -0.07 -0.05 -0.28 0.00 -0.17 0.34 0.00 13 14 15 A A A Frequencies -- 885.4750 925.3539 974.8042 Red. masses -- 2.5969 2.8127 2.4567 Frc consts -- 1.1997 1.4190 1.3754 IR Inten -- 66.4816 19.0256 6.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.08 0.00 -0.14 0.15 -0.05 -0.01 0.10 2 1 -0.07 -0.19 0.17 0.02 -0.11 0.24 0.07 0.16 -0.35 3 1 -0.10 -0.13 0.15 -0.01 0.10 -0.04 0.11 -0.24 0.27 4 1 -0.06 0.14 -0.26 -0.04 -0.09 0.21 0.06 -0.18 0.08 5 6 0.04 -0.03 -0.08 0.00 0.14 0.15 -0.05 -0.01 -0.10 6 1 -0.06 0.14 0.26 0.04 0.09 0.21 0.06 -0.18 -0.08 7 1 -0.10 -0.13 -0.15 0.01 -0.10 -0.04 0.11 -0.24 -0.27 8 1 -0.07 -0.19 -0.17 -0.02 0.11 0.24 0.07 0.16 0.35 9 6 -0.06 0.11 0.00 0.00 0.00 -0.06 0.18 -0.09 0.00 10 1 -0.28 0.09 0.03 0.26 -0.23 0.09 -0.05 -0.08 0.00 11 1 -0.28 0.09 -0.03 -0.26 0.23 0.09 -0.05 -0.08 0.00 12 1 0.18 -0.25 0.00 0.00 0.00 0.11 0.29 -0.26 0.00 13 7 0.20 0.12 0.00 0.00 0.00 -0.24 -0.13 0.19 0.00 14 6 -0.16 -0.14 0.00 0.00 0.00 -0.08 -0.04 -0.02 0.00 15 1 -0.09 -0.09 0.03 0.23 0.30 0.11 0.05 0.00 0.01 16 1 -0.09 -0.09 -0.03 -0.23 -0.30 0.11 0.05 0.00 -0.01 17 8 0.00 -0.02 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 18 1 -0.20 0.33 0.00 0.00 0.00 0.04 -0.07 0.17 0.00 16 17 18 A A A Frequencies -- 1068.2247 1078.9376 1117.3213 Red. masses -- 1.2518 1.1960 1.5302 Frc consts -- 0.8416 0.8203 1.1255 IR Inten -- 1.6270 0.3255 40.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.02 0.06 0.04 -0.04 -0.02 -0.03 2 1 -0.10 -0.19 0.12 -0.01 0.08 -0.34 0.06 0.11 -0.03 3 1 -0.15 -0.11 0.11 0.05 -0.30 0.31 0.10 0.11 -0.12 4 1 -0.05 0.20 -0.32 0.07 -0.07 -0.17 0.03 -0.14 0.23 5 6 -0.06 -0.03 0.01 0.02 -0.06 0.04 -0.04 -0.02 0.03 6 1 0.05 -0.20 -0.32 -0.07 0.07 -0.17 0.03 -0.14 -0.23 7 1 0.15 0.11 0.11 -0.05 0.30 0.31 0.10 0.11 0.12 8 1 0.10 0.19 0.12 0.01 -0.08 -0.34 0.06 0.11 0.03 9 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.05 0.10 0.00 10 1 -0.17 0.17 -0.06 0.23 -0.23 0.09 -0.37 0.02 0.07 11 1 0.17 -0.17 -0.06 -0.23 0.23 0.09 -0.37 0.02 -0.07 12 1 0.00 0.00 -0.12 0.00 0.00 0.15 0.40 -0.43 0.00 13 7 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.04 0.00 14 6 0.00 0.00 -0.10 0.00 0.00 -0.03 0.08 -0.07 0.00 15 1 0.15 0.36 0.14 0.04 0.09 0.04 -0.04 -0.08 0.00 16 1 -0.15 -0.36 0.14 -0.04 -0.09 0.04 -0.04 -0.08 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 -0.07 0.08 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.10 -0.24 0.00 19 20 21 A A A Frequencies -- 1170.2800 1173.9578 1213.6242 Red. masses -- 1.3814 3.0957 1.1856 Frc consts -- 1.1146 2.5137 1.0289 IR Inten -- 2.4728 39.6334 52.7213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 0.02 0.04 0.03 0.00 -0.06 -0.03 2 1 0.09 0.24 -0.22 -0.06 -0.07 -0.07 0.04 0.01 0.16 3 1 0.17 0.03 -0.03 -0.04 -0.16 0.18 0.00 0.19 -0.21 4 1 0.06 -0.23 0.27 0.03 0.03 -0.17 -0.04 -0.01 0.18 5 6 0.08 0.00 -0.01 0.02 0.04 -0.03 0.00 -0.06 0.03 6 1 -0.06 0.23 0.27 0.03 0.03 0.17 -0.04 -0.01 -0.18 7 1 -0.17 -0.03 -0.03 -0.04 -0.16 -0.18 0.00 0.19 0.21 8 1 -0.09 -0.24 -0.22 -0.06 -0.07 0.07 0.04 0.01 -0.16 9 6 0.00 0.00 0.07 -0.05 -0.06 0.00 0.02 0.00 0.00 10 1 -0.19 0.20 -0.06 0.20 -0.01 -0.05 -0.03 0.00 0.00 11 1 0.19 -0.20 -0.06 0.20 -0.01 0.05 -0.03 0.00 0.00 12 1 0.00 0.00 -0.13 -0.24 0.21 0.00 0.04 -0.03 0.00 13 7 0.00 0.00 0.02 -0.02 0.03 0.00 -0.02 0.04 0.00 14 6 0.00 0.00 -0.11 0.22 -0.22 0.00 0.03 0.04 0.00 15 1 -0.02 0.34 0.12 0.34 -0.22 -0.01 0.26 0.06 0.00 16 1 0.02 -0.34 0.12 0.34 -0.22 0.01 0.26 0.06 0.00 17 8 0.00 0.00 0.03 -0.18 0.16 0.00 -0.02 -0.05 0.00 18 1 0.00 0.00 0.01 -0.24 0.25 0.00 -0.39 0.64 0.00 22 23 24 A A A Frequencies -- 1242.9156 1289.9729 1310.2280 Red. masses -- 1.3326 1.9588 2.0083 Frc consts -- 1.2129 1.9204 2.0313 IR Inten -- 1.3390 27.9023 14.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.09 0.06 0.01 0.06 0.07 0.01 2 1 0.00 0.05 -0.15 0.01 0.20 -0.30 -0.14 -0.21 -0.04 3 1 0.04 -0.08 0.11 0.24 -0.16 0.17 -0.16 -0.18 0.19 4 1 0.03 -0.06 -0.05 0.14 -0.29 0.06 0.04 0.10 -0.25 5 6 0.02 -0.01 0.04 -0.09 0.06 -0.01 0.06 0.07 -0.01 6 1 -0.03 0.06 -0.05 0.14 -0.29 -0.06 0.04 0.10 0.25 7 1 -0.04 0.08 0.11 0.24 -0.16 -0.17 -0.16 -0.18 -0.19 8 1 0.00 -0.05 -0.15 0.01 0.20 0.30 -0.14 -0.21 0.04 9 6 0.00 0.00 0.08 -0.07 0.02 0.00 0.06 0.08 0.00 10 1 -0.18 0.21 -0.07 0.08 0.00 0.00 -0.27 -0.07 0.11 11 1 0.18 -0.21 -0.07 0.08 0.00 0.00 -0.27 -0.07 -0.11 12 1 0.00 0.00 -0.15 -0.08 0.04 0.00 0.26 -0.22 0.00 13 7 0.00 0.00 -0.10 0.17 -0.12 0.00 -0.13 -0.17 0.00 14 6 0.00 0.00 0.08 0.00 0.06 0.00 0.04 0.08 0.00 15 1 0.52 -0.24 -0.11 0.03 0.07 0.00 0.05 0.02 -0.04 16 1 -0.52 0.24 -0.11 0.03 0.07 0.00 0.05 0.02 0.04 17 8 0.00 0.00 -0.05 -0.01 -0.05 0.00 0.00 -0.04 0.00 18 1 0.00 0.00 0.00 -0.23 0.36 0.00 -0.19 0.32 0.00 25 26 27 A A A Frequencies -- 1335.0820 1446.1506 1451.7946 Red. masses -- 1.4923 1.1391 1.1528 Frc consts -- 1.5672 1.4036 1.4315 IR Inten -- 3.9422 6.5082 5.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 0.02 -0.03 2 1 0.03 0.04 0.14 -0.18 -0.21 0.33 -0.06 -0.08 0.16 3 1 0.00 0.04 -0.09 0.02 -0.30 0.21 -0.01 -0.12 0.08 4 1 -0.03 0.02 0.16 0.17 -0.23 0.30 0.05 -0.06 0.14 5 6 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 0.02 0.03 6 1 0.03 -0.02 0.16 -0.17 0.23 0.30 0.05 -0.06 -0.14 7 1 0.00 -0.04 -0.09 -0.02 0.30 0.21 -0.01 -0.12 -0.08 8 1 -0.03 -0.04 0.14 0.18 0.21 0.33 -0.06 -0.08 -0.16 9 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.07 0.06 0.00 10 1 0.08 -0.18 0.06 -0.01 0.02 -0.01 0.42 -0.20 0.15 11 1 -0.08 0.18 0.06 0.01 -0.02 -0.01 0.42 -0.20 -0.15 12 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.27 -0.43 0.00 13 7 0.00 0.00 0.16 0.00 0.00 -0.04 -0.02 0.01 0.00 14 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.01 0.00 15 1 0.59 0.08 0.00 -0.03 -0.01 0.00 0.18 0.04 0.02 16 1 -0.59 -0.08 0.00 0.03 0.01 0.00 0.18 0.04 -0.02 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.09 0.00 28 29 30 A A A Frequencies -- 1455.3709 1483.1577 1497.1809 Red. masses -- 1.2142 1.0454 1.0449 Frc consts -- 1.5153 1.3549 1.3799 IR Inten -- 3.0601 0.0023 3.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.02 -0.02 -0.02 0.02 0.01 0.01 2 1 -0.10 -0.13 0.24 0.13 0.16 -0.08 -0.07 -0.12 -0.21 3 1 -0.03 -0.19 0.12 -0.30 -0.19 0.12 -0.21 0.09 -0.06 4 1 0.08 -0.11 0.26 -0.18 0.27 0.30 0.03 -0.04 0.08 5 6 0.01 0.02 0.04 -0.02 0.02 -0.02 0.02 0.01 -0.01 6 1 0.08 -0.11 -0.26 0.18 -0.27 0.30 0.03 -0.04 -0.08 7 1 -0.03 -0.19 -0.12 0.30 0.19 0.12 -0.21 0.09 0.06 8 1 -0.10 -0.13 -0.24 -0.13 -0.16 -0.08 -0.07 -0.12 0.21 9 6 0.00 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 10 1 0.02 0.04 -0.04 0.22 0.06 -0.03 0.15 0.43 -0.32 11 1 0.02 0.04 0.04 -0.22 -0.06 -0.03 0.15 0.43 0.32 12 1 -0.03 0.03 0.00 0.00 0.00 -0.35 0.18 -0.32 0.00 13 7 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 14 6 0.10 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 15 1 -0.49 -0.11 -0.06 0.00 0.00 0.00 0.02 -0.04 -0.04 16 1 -0.49 -0.11 0.06 0.00 0.00 0.00 0.02 -0.04 0.04 17 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.15 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1501.9053 1508.1526 1513.5758 Red. masses -- 1.0394 1.1073 1.1615 Frc consts -- 1.3814 1.4839 1.5678 IR Inten -- 0.4117 17.7981 21.4886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.05 2 1 0.16 0.24 0.35 0.22 0.27 -0.21 -0.06 -0.09 -0.11 3 1 0.40 -0.13 0.08 -0.20 -0.04 0.03 0.15 0.30 -0.19 4 1 -0.08 0.10 -0.21 -0.24 0.34 0.07 0.08 -0.13 -0.33 5 6 0.03 0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.05 6 1 0.08 -0.10 -0.21 -0.24 0.34 -0.07 0.08 -0.13 0.33 7 1 -0.40 0.13 0.08 -0.20 -0.04 -0.03 0.15 0.30 0.19 8 1 -0.16 -0.24 0.35 0.22 0.27 0.21 -0.06 -0.09 0.11 9 6 0.00 0.00 0.01 -0.03 0.03 0.00 -0.03 0.03 0.00 10 1 0.15 0.03 -0.02 0.15 -0.11 0.09 0.18 -0.11 0.08 11 1 -0.15 -0.03 -0.02 0.15 -0.11 -0.09 0.18 -0.11 -0.08 12 1 0.00 0.00 -0.22 0.07 -0.13 0.00 0.10 -0.17 0.00 13 7 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 14 6 0.00 0.00 0.00 0.05 0.02 0.00 0.07 -0.01 0.00 15 1 -0.01 -0.01 0.00 -0.20 -0.11 -0.08 -0.30 0.11 0.09 16 1 0.01 0.01 0.00 -0.20 -0.11 0.08 -0.30 0.11 -0.09 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 18 1 0.00 0.00 0.00 -0.07 0.10 0.00 -0.06 0.10 0.00 34 35 36 A A A Frequencies -- 1518.5578 1536.9583 1552.3483 Red. masses -- 1.0540 1.0578 1.0927 Frc consts -- 1.4320 1.4723 1.5514 IR Inten -- 35.7571 51.4688 14.4914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 2 1 0.14 0.18 0.06 0.13 0.19 0.30 0.07 0.10 0.07 3 1 -0.02 -0.17 0.12 0.36 -0.09 0.06 0.00 -0.12 0.08 4 1 -0.14 0.19 0.08 -0.07 0.10 -0.25 -0.07 0.11 0.04 5 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.01 6 1 0.14 -0.19 0.08 -0.07 0.10 0.25 -0.07 0.11 -0.04 7 1 0.02 0.17 0.12 0.36 -0.09 -0.06 0.00 -0.12 -0.08 8 1 -0.14 -0.18 0.06 0.13 0.19 -0.30 0.07 0.10 -0.07 9 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.41 -0.07 0.04 0.07 0.22 -0.16 -0.01 0.12 -0.09 11 1 0.41 0.06 0.04 0.07 0.22 0.16 -0.01 0.12 0.09 12 1 0.00 0.00 0.56 0.12 -0.19 0.00 0.03 -0.05 0.00 13 7 0.00 0.00 -0.05 -0.04 -0.02 0.00 -0.01 -0.02 0.00 14 6 0.00 0.00 0.01 0.01 0.03 0.00 0.03 -0.07 0.00 15 1 -0.07 -0.01 0.00 -0.01 -0.14 -0.11 -0.08 0.51 0.39 16 1 0.07 0.01 0.00 -0.01 -0.14 0.11 -0.08 0.51 -0.39 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 0.02 0.00 -0.02 0.02 0.00 37 38 39 A A A Frequencies -- 3030.3887 3086.2445 3088.1048 Red. masses -- 1.0542 1.1121 1.0310 Frc consts -- 5.7041 6.2407 5.7929 IR Inten -- 19.7177 12.0927 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.01 -0.01 0.00 0.05 -0.03 0.00 -0.07 0.05 0.00 3 1 0.00 0.01 0.01 0.00 0.05 0.07 0.00 -0.08 -0.11 4 1 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.10 0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.01 -0.01 0.00 0.05 0.03 0.00 0.10 0.07 -0.01 7 1 0.00 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.08 0.11 8 1 0.01 -0.01 0.00 -0.05 0.03 0.00 -0.07 0.05 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 10 1 0.00 0.02 0.03 0.00 0.01 0.02 0.02 0.32 0.47 11 1 0.00 0.02 -0.03 0.00 -0.01 0.02 0.02 0.32 -0.47 12 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.43 -0.30 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.06 0.00 0.00 0.00 0.10 0.00 0.00 0.00 15 1 0.03 -0.39 0.59 -0.02 0.39 -0.57 0.00 0.01 -0.02 16 1 0.03 -0.39 -0.59 0.02 -0.39 -0.57 0.00 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3093.8537 3098.6560 3186.0908 Red. masses -- 1.0329 1.0327 1.1090 Frc consts -- 5.8250 5.8421 6.6326 IR Inten -- 3.7072 1.7117 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.02 0.03 0.02 2 1 0.27 -0.19 0.00 0.26 -0.18 0.00 0.03 -0.02 0.00 3 1 0.00 0.27 0.36 0.00 0.27 0.36 0.01 -0.16 -0.21 4 1 -0.35 -0.23 -0.02 -0.33 -0.22 -0.02 -0.23 -0.15 -0.01 5 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.02 -0.03 0.02 6 1 0.35 0.23 -0.02 -0.33 -0.22 0.02 0.23 0.15 -0.01 7 1 0.00 -0.27 0.36 0.00 0.27 -0.36 -0.01 0.16 -0.21 8 1 -0.27 0.19 0.00 0.26 -0.18 0.00 -0.03 0.02 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.08 10 1 0.00 -0.01 -0.01 0.01 0.10 0.14 0.03 0.34 0.48 11 1 0.00 0.01 -0.01 0.01 0.10 -0.14 -0.03 -0.34 0.48 12 1 0.00 0.00 0.00 -0.12 -0.08 0.00 0.00 0.00 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.06 0.09 0.00 0.02 -0.03 0.00 -0.01 0.01 16 1 0.00 0.06 0.09 0.00 0.02 0.03 0.00 0.01 0.01 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 43 44 45 A A A Frequencies -- 3189.1557 3189.3334 3193.5882 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6463 6.6443 6.6587 IR Inten -- 0.2518 1.3412 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 -0.02 -0.04 -0.03 -0.02 -0.04 -0.02 2 1 0.05 -0.02 0.00 -0.04 0.02 0.00 -0.06 0.03 0.00 3 1 0.00 -0.21 -0.28 -0.01 0.25 0.34 -0.01 0.21 0.28 4 1 -0.30 -0.19 -0.01 0.34 0.22 0.01 0.29 0.19 0.01 5 6 0.02 0.04 -0.02 0.02 0.04 -0.03 -0.02 -0.04 0.02 6 1 -0.29 -0.19 0.01 -0.34 -0.22 0.01 0.29 0.19 -0.01 7 1 0.00 -0.21 0.28 0.01 -0.25 0.34 -0.01 0.21 -0.28 8 1 0.05 -0.02 0.00 0.04 -0.02 0.00 -0.06 0.03 0.00 9 6 -0.04 -0.05 0.00 0.00 0.00 -0.05 -0.04 -0.05 0.00 10 1 0.01 0.14 0.22 0.02 0.22 0.31 0.01 0.15 0.23 11 1 0.01 0.14 -0.22 -0.02 -0.22 0.31 0.01 0.15 -0.23 12 1 0.49 0.33 0.00 0.00 0.00 -0.01 0.49 0.33 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 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 -- 3213.9867 3217.4645 3825.9911 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7454 6.7570 9.2041 IR Inten -- 0.0014 1.2556 140.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.01 -0.06 0.03 0.01 0.00 0.00 0.00 2 1 -0.51 0.36 0.01 0.51 -0.36 0.00 0.00 0.00 0.00 3 1 0.01 0.12 0.15 -0.01 -0.11 -0.14 0.00 0.00 0.00 4 1 -0.22 -0.15 -0.01 0.23 0.16 0.01 0.00 0.00 0.00 5 6 -0.06 0.03 -0.01 -0.06 0.03 -0.01 0.00 0.00 0.00 6 1 0.22 0.15 -0.01 0.23 0.16 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.12 0.15 -0.01 -0.11 0.14 0.00 0.00 0.00 8 1 0.51 -0.36 0.01 0.51 -0.36 0.00 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 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.06 0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 -0.47 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 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 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 -- 394.61551 659.66853 662.06623 X 0.99995 0.00965 0.00004 Y -0.00965 0.99995 0.00005 Z -0.00004 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21949 0.13130 0.13082 Rotational constants (GHZ): 4.57342 2.73583 2.72592 1 imaginary frequencies ignored. Zero-point vibrational energy 441284.6 (Joules/Mol) 105.46956 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.53 312.94 390.94 392.63 418.56 (Kelvin) 520.22 559.49 633.84 645.51 794.71 1062.09 1274.00 1331.38 1402.52 1536.94 1552.35 1607.57 1683.77 1689.06 1746.13 1788.28 1855.98 1885.12 1920.88 2080.69 2088.81 2093.95 2133.93 2154.11 2160.90 2169.89 2177.70 2184.86 2211.34 2233.48 4360.05 4440.41 4443.09 4451.36 4458.27 4584.07 4588.48 4588.73 4594.86 4624.20 4629.21 5504.74 Zero-point correction= 0.168076 (Hartree/Particle) Thermal correction to Energy= 0.175338 Thermal correction to Enthalpy= 0.176282 Thermal correction to Gibbs Free Energy= 0.137741 Sum of electronic and zero-point Energies= -289.225143 Sum of electronic and thermal Energies= -289.217881 Sum of electronic and thermal Enthalpies= -289.216937 Sum of electronic and thermal Free Energies= -289.255478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.026 26.877 81.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.249 20.915 15.063 Vibration 1 0.612 1.924 2.951 Vibration 2 0.646 1.814 1.980 Vibration 3 0.675 1.725 1.585 Vibration 4 0.676 1.723 1.578 Vibration 5 0.687 1.691 1.469 Vibration 6 0.736 1.551 1.115 Vibration 7 0.757 1.494 1.005 Vibration 8 0.800 1.382 0.825 Vibration 9 0.808 1.364 0.800 Vibration 10 0.908 1.135 0.539 Q Log10(Q) Ln(Q) Total Bot 0.440004D-63 -63.356544 -145.883833 Total V=0 0.897610D+14 13.953088 32.128171 Vib (Bot) 0.880898D-76 -76.055074 -175.123281 Vib (Bot) 1 0.157264D+01 0.196629 0.452754 Vib (Bot) 2 0.910366D+00 -0.040784 -0.093909 Vib (Bot) 3 0.710633D+00 -0.148355 -0.341599 Vib (Bot) 4 0.707142D+00 -0.150493 -0.346524 Vib (Bot) 5 0.657029D+00 -0.182416 -0.420027 Vib (Bot) 6 0.506402D+00 -0.295504 -0.680424 Vib (Bot) 7 0.462056D+00 -0.335305 -0.772069 Vib (Bot) 8 0.392239D+00 -0.406449 -0.935884 Vib (Bot) 9 0.382647D+00 -0.417202 -0.960642 Vib (Bot) 10 0.283474D+00 -0.547487 -1.260636 Vib (V=0) 0.179704D+02 1.254557 2.888724 Vib (V=0) 1 0.215021D+01 0.332481 0.765565 Vib (V=0) 2 0.153864D+01 0.187136 0.430897 Vib (V=0) 3 0.136891D+01 0.136374 0.314013 Vib (V=0) 4 0.136605D+01 0.135468 0.311927 Vib (V=0) 5 0.132564D+01 0.122427 0.281898 Vib (V=0) 6 0.121165D+01 0.083377 0.191982 Vib (V=0) 7 0.118081D+01 0.072178 0.166197 Vib (V=0) 8 0.113549D+01 0.055184 0.127067 Vib (V=0) 9 0.112962D+01 0.052932 0.121879 Vib (V=0) 10 0.107477D+01 0.031314 0.072104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148610D+06 5.172047 11.909079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000023 0.000001177 0.000003518 2 1 -0.000000918 -0.000000570 -0.000000832 3 1 0.000000004 -0.000000038 -0.000001582 4 1 0.000000399 0.000000735 -0.000000252 5 6 0.000000573 0.000000710 -0.000003178 6 1 0.000000149 0.000001006 0.000000200 7 1 -0.000000156 -0.000000087 0.000001510 8 1 -0.000001007 -0.000000583 0.000000900 9 6 -0.000000194 0.000001656 0.000000909 10 1 -0.000000311 0.000000627 -0.000001034 11 1 -0.000000195 0.000000227 0.000000406 12 1 0.000000040 -0.000000907 -0.000000047 13 7 0.000005764 -0.000004386 -0.000000478 14 6 -0.000001982 0.000000737 0.000000211 15 1 0.000000933 0.000001084 0.000001633 16 1 0.000001002 0.000001064 -0.000001950 17 8 -0.000001935 -0.000002747 -0.000000027 18 1 -0.000002142 0.000000294 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005764 RMS 0.000001524 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 --- -0.00084 0.00104 0.00295 0.00305 0.00393 Eigenvalues --- 0.00923 0.01116 0.01580 0.01701 0.01703 Eigenvalues --- 0.04155 0.05345 0.06265 0.06376 0.06640 Eigenvalues --- 0.06764 0.06789 0.07169 0.07794 0.07893 Eigenvalues --- 0.10788 0.10985 0.11094 0.11528 0.12003 Eigenvalues --- 0.12373 0.13718 0.13965 0.19497 0.19744 Eigenvalues --- 0.22168 0.28335 0.40840 0.42382 0.43515 Eigenvalues --- 0.57681 0.62492 0.65737 0.67294 0.77689 Eigenvalues --- 0.80866 0.81675 0.87867 0.90994 0.91090 Eigenvalues --- 0.93319 0.94330 1.11798 Eigenvalue 1 is -8.41D-04 should be greater than 0.000000 Eigenvector: Z18 Z17 X15 X16 Z14 1 0.93146 -0.27735 -0.10820 0.10820 -0.07316 Y16 Y15 X8 X2 X6 1 0.05005 -0.05005 -0.04921 0.04920 -0.04875 Angle between quadratic step and forces= 79.10 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 -0.000002 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78356 0.00000 0.00000 0.00001 0.00001 0.78357 Y1 -1.65133 0.00000 0.00000 0.00000 0.00000 -1.65133 Z1 -2.33468 0.00000 0.00000 0.00000 0.00000 -2.33468 X2 -0.89213 0.00000 0.00000 0.00001 0.00001 -0.89212 Y2 -2.84166 0.00000 0.00000 -0.00001 -0.00001 -2.84166 Z2 -2.33574 0.00000 0.00000 -0.00001 -0.00001 -2.33575 X3 0.79520 0.00000 0.00000 0.00000 0.00001 0.79521 Y3 -0.43614 0.00000 0.00000 -0.00001 -0.00001 -0.43615 Z3 -3.99900 0.00000 0.00000 -0.00001 -0.00001 -3.99901 X4 2.49544 0.00000 0.00000 0.00001 0.00001 2.49545 Y4 -2.79491 0.00000 0.00000 0.00001 0.00001 -2.79491 Z4 -2.28190 0.00000 0.00000 0.00000 -0.00001 -2.28190 X5 0.78377 0.00000 0.00000 0.00000 -0.00001 0.78376 Y5 -1.65128 0.00000 0.00000 0.00000 0.00000 -1.65128 Z5 2.33465 0.00000 0.00000 -0.00001 -0.00001 2.33464 X6 2.49562 0.00000 0.00000 0.00003 0.00002 2.49564 Y6 -2.79492 0.00000 0.00000 0.00005 0.00005 -2.79487 Z6 2.28171 0.00000 0.00000 0.00003 0.00003 2.28174 X7 0.79563 0.00000 0.00000 -0.00007 -0.00007 0.79556 Y7 -0.43606 0.00000 0.00000 -0.00001 -0.00001 -0.43607 Z7 3.99895 0.00000 0.00000 0.00000 0.00000 3.99895 X8 -0.89195 0.00000 0.00000 0.00002 0.00002 -0.89193 Y8 -2.84156 0.00000 0.00000 -0.00004 -0.00004 -2.84161 Z8 2.33592 0.00000 0.00000 -0.00002 -0.00003 2.33589 X9 2.97649 0.00000 0.00000 0.00000 0.00000 2.97649 Y9 1.74193 0.00000 0.00000 0.00000 0.00000 1.74193 Z9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 X10 2.91933 0.00000 0.00000 -0.00001 -0.00001 2.91932 Y10 2.91891 0.00000 0.00000 0.00002 0.00002 2.91893 Z10 -1.69070 0.00000 0.00000 0.00001 0.00001 -1.69068 X11 2.91945 0.00000 0.00000 0.00001 0.00001 2.91946 Y11 2.91898 0.00000 0.00000 -0.00002 -0.00002 2.91896 Z11 1.69035 0.00000 0.00000 0.00002 0.00002 1.69037 X12 4.69218 0.00000 0.00000 0.00000 0.00000 4.69218 Y12 0.60271 0.00000 0.00000 -0.00001 -0.00001 0.60270 Z12 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 X13 0.72865 0.00001 0.00000 0.00001 0.00001 0.72865 Y13 -0.00409 0.00000 0.00000 -0.00001 -0.00001 -0.00410 Z13 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X14 -1.66235 0.00000 0.00000 -0.00001 -0.00001 -1.66236 Y14 1.59071 0.00000 0.00000 0.00000 0.00001 1.59071 Z14 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 X15 -1.57309 0.00000 0.00000 0.00001 0.00001 -1.57308 Y15 2.77958 0.00000 0.00000 0.00002 0.00002 2.77960 Z15 1.69729 0.00000 0.00000 -0.00002 -0.00003 1.69726 X16 -1.57321 0.00000 0.00000 0.00002 0.00002 -1.57319 Y16 2.77961 0.00000 0.00000 -0.00001 -0.00001 2.77960 Z16 -1.69714 0.00000 0.00000 -0.00004 -0.00004 -1.69718 X17 -3.66421 0.00000 0.00000 -0.00002 -0.00002 -3.66423 Y17 -0.10019 0.00000 0.00000 0.00001 0.00001 -0.10018 Z17 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 X18 -5.25808 0.00000 0.00000 -0.00002 -0.00002 -5.25810 Y18 0.79541 0.00000 0.00000 0.00002 0.00002 0.79543 Z18 0.00032 0.00000 0.00000 0.00011 0.00011 0.00042 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.936646D-10 Optimization completed. -- Stationary point found. 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 27 minutes 11.3 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 21:36:20 2014.