Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124362/Gau-26523.inp" -scrdir="/scratch/webmo-13362/124362/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26524. 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: EM64L-G09RevD.01 24-Apr-2013 16-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- 11. p-nitromethyl benzoate -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.43784 B2 1.34484 B3 1.49427 B4 1.39569 B5 1.38474 B6 1.38755 B7 1.38697 B8 1.39606 B9 1.07897 B10 1.07849 B11 1.48029 B12 1.22091 B13 1.22119 B14 1.07846 B15 1.08006 B16 1.20668 B17 1.08527 B18 1.08832 B19 1.08832 A1 115.69417 A2 112.37641 A3 117.74309 A4 120.3647 A5 118.54421 A6 122.25033 A7 119.98406 A8 119.76846 A9 121.70299 A10 118.91312 A11 117.5542 A12 117.56166 A13 119.69533 A14 120.86517 A15 124.00544 A16 105.57789 A17 110.40017 A18 110.40017 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 0. D15 180. D16 -60.33615 D17 60.33615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4378 estimate D2E/DX2 ! ! R2 R(1,18) 1.0853 estimate D2E/DX2 ! ! R3 R(1,19) 1.0883 estimate D2E/DX2 ! ! R4 R(1,20) 1.0883 estimate D2E/DX2 ! ! R5 R(2,3) 1.3448 estimate D2E/DX2 ! ! R6 R(3,4) 1.4943 estimate D2E/DX2 ! ! R7 R(3,17) 1.2067 estimate D2E/DX2 ! ! R8 R(4,5) 1.3957 estimate D2E/DX2 ! ! R9 R(4,9) 1.3961 estimate D2E/DX2 ! ! R10 R(5,6) 1.3847 estimate D2E/DX2 ! ! R11 R(5,16) 1.0801 estimate D2E/DX2 ! ! R12 R(6,7) 1.3876 estimate D2E/DX2 ! ! R13 R(6,15) 1.0785 estimate D2E/DX2 ! ! R14 R(7,8) 1.387 estimate D2E/DX2 ! ! R15 R(7,12) 1.4803 estimate D2E/DX2 ! ! R16 R(8,9) 1.3859 estimate D2E/DX2 ! ! R17 R(8,11) 1.0785 estimate D2E/DX2 ! ! R18 R(9,10) 1.079 estimate D2E/DX2 ! ! R19 R(12,13) 1.2209 estimate D2E/DX2 ! ! R20 R(12,14) 1.2212 estimate D2E/DX2 ! ! A1 A(2,1,18) 105.5779 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.4002 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.4002 estimate D2E/DX2 ! ! A4 A(18,1,19) 110.6845 estimate D2E/DX2 ! ! A5 A(18,1,20) 110.6845 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.065 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.6942 estimate D2E/DX2 ! ! A8 A(2,3,4) 112.3764 estimate D2E/DX2 ! ! A9 A(2,3,17) 123.6182 estimate D2E/DX2 ! ! A10 A(4,3,17) 124.0054 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.7431 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.2728 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.9841 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.3647 estimate D2E/DX2 ! ! A15 A(4,5,16) 118.7701 estimate D2E/DX2 ! ! A16 A(6,5,16) 120.8652 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.5442 estimate D2E/DX2 ! ! A18 A(5,6,15) 121.7605 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.6953 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.2503 estimate D2E/DX2 ! ! A21 A(6,7,12) 118.9131 estimate D2E/DX2 ! ! A22 A(8,7,12) 118.8366 estimate D2E/DX2 ! ! A23 A(7,8,9) 118.7068 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.5902 estimate D2E/DX2 ! ! A25 A(9,8,11) 121.703 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.1499 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.7685 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.0816 estimate D2E/DX2 ! ! A29 A(7,12,13) 117.5542 estimate D2E/DX2 ! ! A30 A(7,12,14) 117.5617 estimate D2E/DX2 ! ! A31 A(13,12,14) 124.8841 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -60.3362 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 60.3362 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,17) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(17,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(17,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,16) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,16) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D20 D(16,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(16,5,6,15) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D24 D(15,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(15,6,7,12) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,12,13) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,12,14) 180.0 estimate D2E/DX2 ! ! D32 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D33 D(8,7,12,14) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D37 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.437836 3 6 0 1.211865 0.000000 2.020915 4 6 0 1.125386 0.000000 3.512680 5 6 0 2.320965 0.000000 4.232785 6 6 0 2.304141 0.000000 5.617419 7 6 0 1.077280 0.000000 6.265585 8 6 0 -0.125062 0.000000 5.574163 9 6 0 -0.096162 0.000000 4.188544 10 1 0 -1.018324 0.000000 3.628379 11 1 0 -1.054243 0.000000 6.121670 12 7 0 1.049764 0.000000 7.745624 13 8 0 2.121504 0.000000 8.330422 14 8 0 -0.043149 0.000000 8.290449 15 1 0 3.214146 0.000000 6.196187 16 1 0 3.254726 0.000000 3.689999 17 8 0 2.249560 0.000000 1.405078 18 1 0 -1.045401 0.000000 -0.291446 19 1 0 0.504840 0.886378 -0.379362 20 1 0 0.504840 -0.886378 -0.379362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437836 0.000000 3 C 2.356419 1.344841 0.000000 4 C 3.688551 2.360397 1.494269 0.000000 5 C 4.827355 3.632991 2.474364 1.395694 0.000000 6 C 6.071611 4.772628 3.758711 2.412341 1.384735 7 C 6.357522 4.946483 4.246803 2.753325 2.383071 8 C 5.575565 4.138217 3.796438 2.411085 2.789685 9 C 4.189647 2.752388 2.531709 1.396056 2.417532 10 H 3.768570 2.415671 2.749124 2.146830 3.393547 11 H 6.211785 4.801014 4.685236 3.399649 3.867805 12 N 7.816437 6.394544 5.727003 4.233619 3.735771 13 O 8.596320 7.211694 6.374741 4.919644 4.102489 14 O 8.290561 6.852749 6.393913 4.918593 4.696133 15 H 6.980220 5.742181 4.630554 3.400607 2.157016 16 H 4.920299 3.957965 2.638016 2.136711 1.080058 17 O 2.652313 2.249798 1.206675 2.388671 2.828609 18 H 1.085267 2.020712 3.231449 4.379919 5.639246 19 H 1.088322 2.083923 2.654595 4.039645 5.035462 20 H 1.088322 2.083923 2.654595 4.039645 5.035462 6 7 8 9 10 6 C 0.000000 7 C 1.387555 0.000000 8 C 2.429588 1.386971 0.000000 9 C 2.793410 2.385596 1.385920 0.000000 10 H 3.872344 3.368443 2.141025 1.078965 0.000000 11 H 3.396029 2.136375 1.078491 2.157521 2.493550 12 N 2.470368 1.480295 2.468898 3.737107 4.607460 13 O 2.719144 2.313862 3.555843 4.698212 5.654001 14 O 3.557367 2.314181 2.717521 4.102248 4.762968 15 H 1.078463 2.137992 3.396648 3.871533 4.950498 16 H 2.149083 3.372672 3.869501 3.387772 4.273494 17 O 4.212694 4.999876 4.797926 3.640067 3.952484 18 H 6.792210 6.892055 5.937372 4.579450 3.919919 19 H 6.323332 6.728199 6.052016 4.691762 4.378091 20 H 6.323332 6.728199 6.052016 4.691762 4.378091 11 12 13 14 15 11 H 0.000000 12 N 2.657832 0.000000 13 O 3.868327 1.220907 0.000000 14 O 2.392888 1.221185 2.165021 0.000000 15 H 4.269039 2.661822 2.397671 3.872454 0.000000 16 H 4.947751 4.616270 4.776790 5.660399 2.506516 17 O 5.758589 6.453063 6.926528 7.257055 4.887244 18 H 6.413123 8.305673 9.185091 8.640222 7.761000 19 H 6.743873 8.191337 8.902786 8.732215 7.166857 20 H 6.743873 8.191337 8.902786 8.732215 7.166857 16 17 18 19 20 16 H 0.000000 17 O 2.496242 0.000000 18 H 5.860290 3.706071 0.000000 19 H 4.990715 2.648384 1.787916 0.000000 20 H 4.990715 2.648384 1.787916 1.772756 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616238 4.248556 0.000000 2 8 0 -1.410582 2.825504 0.000000 3 6 0 -0.127779 2.421754 0.000000 4 6 0 0.000000 0.932958 0.000000 5 6 0 1.286284 0.391261 0.000000 6 6 0 1.467678 -0.981542 0.000000 7 6 0 0.346140 -1.798523 0.000000 8 6 0 -0.942735 -1.286182 0.000000 9 6 0 -1.112319 0.089324 0.000000 10 1 0 -2.105120 0.511831 0.000000 11 1 0 -1.784051 -1.960962 0.000000 12 7 0 0.530599 -3.267280 0.000000 13 8 0 1.674963 -3.692774 0.000000 14 8 0 -0.473150 -3.962824 0.000000 15 1 0 2.451108 -1.424200 0.000000 16 1 0 2.132809 1.062023 0.000000 17 8 0 0.811163 3.179681 0.000000 18 1 0 -2.692576 4.387481 0.000000 19 1 0 -1.170849 4.696225 0.886378 20 1 0 -1.170849 4.696225 -0.886378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7474133 0.3623773 0.3207939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 748.0359000374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.48D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.571400267 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0036 ********************************************************************** 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') (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') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (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 -- -19.69207 -19.67509 -19.67495 -19.63558 -15.01388 Alpha occ. eigenvalues -- -10.69812 -10.62770 -10.60772 -10.59398 -10.58640 Alpha occ. eigenvalues -- -10.58577 -10.58438 -10.58196 -1.37870 -1.25690 Alpha occ. eigenvalues -- -1.19404 -1.16374 -1.01887 -0.93542 -0.88981 Alpha occ. eigenvalues -- -0.85885 -0.81044 -0.73661 -0.71792 -0.67521 Alpha occ. eigenvalues -- -0.66847 -0.63691 -0.63634 -0.61864 -0.58805 Alpha occ. eigenvalues -- -0.58780 -0.55689 -0.55195 -0.53497 -0.52965 Alpha occ. eigenvalues -- -0.50271 -0.48573 -0.46950 -0.45700 -0.44253 Alpha occ. eigenvalues -- -0.40416 -0.39811 -0.39549 -0.39363 -0.38105 Alpha occ. eigenvalues -- -0.35278 -0.34820 Alpha virt. eigenvalues -- -0.07909 -0.01530 -0.00701 0.00099 0.01507 Alpha virt. eigenvalues -- 0.02173 0.03294 0.03440 0.04025 0.04482 Alpha virt. eigenvalues -- 0.05776 0.06531 0.07201 0.07601 0.07720 Alpha virt. eigenvalues -- 0.08262 0.09369 0.09970 0.10668 0.12308 Alpha virt. eigenvalues -- 0.12956 0.13546 0.13765 0.14463 0.14766 Alpha virt. eigenvalues -- 0.15148 0.15703 0.15851 0.16721 0.17864 Alpha virt. eigenvalues -- 0.18177 0.18187 0.19178 0.19950 0.20230 Alpha virt. eigenvalues -- 0.20815 0.21099 0.21740 0.22431 0.22862 Alpha virt. eigenvalues -- 0.22924 0.23469 0.23637 0.24120 0.24535 Alpha virt. eigenvalues -- 0.25083 0.25280 0.26238 0.27094 0.28833 Alpha virt. eigenvalues -- 0.28835 0.29202 0.29695 0.30876 0.30949 Alpha virt. eigenvalues -- 0.31354 0.32310 0.32441 0.32718 0.33612 Alpha virt. eigenvalues -- 0.34127 0.35162 0.35718 0.36091 0.37807 Alpha virt. eigenvalues -- 0.39852 0.41428 0.41869 0.43486 0.44443 Alpha virt. eigenvalues -- 0.44534 0.45918 0.48749 0.49672 0.49856 Alpha virt. eigenvalues -- 0.50109 0.50882 0.53011 0.53034 0.53670 Alpha virt. eigenvalues -- 0.53951 0.56151 0.56821 0.57241 0.58080 Alpha virt. eigenvalues -- 0.59355 0.60273 0.61121 0.62102 0.62637 Alpha virt. eigenvalues -- 0.63701 0.64688 0.64756 0.64908 0.66679 Alpha virt. eigenvalues -- 0.68768 0.69106 0.69567 0.69782 0.71390 Alpha virt. eigenvalues -- 0.72217 0.72348 0.74768 0.75038 0.76703 Alpha virt. eigenvalues -- 0.76911 0.77774 0.81429 0.82018 0.82093 Alpha virt. eigenvalues -- 0.83939 0.84428 0.84870 0.85234 0.85416 Alpha virt. eigenvalues -- 0.86541 0.88284 0.88921 0.90882 0.92600 Alpha virt. eigenvalues -- 0.93568 0.94051 0.94284 0.99235 1.01336 Alpha virt. eigenvalues -- 1.03980 1.04108 1.05089 1.06125 1.07540 Alpha virt. eigenvalues -- 1.09863 1.10283 1.11502 1.11760 1.13974 Alpha virt. eigenvalues -- 1.15025 1.15510 1.15727 1.17680 1.18737 Alpha virt. eigenvalues -- 1.19059 1.20319 1.20326 1.21272 1.22658 Alpha virt. eigenvalues -- 1.23403 1.25416 1.26668 1.26863 1.27613 Alpha virt. eigenvalues -- 1.29974 1.30513 1.31560 1.33725 1.34387 Alpha virt. eigenvalues -- 1.35348 1.35679 1.38563 1.38718 1.39321 Alpha virt. eigenvalues -- 1.45005 1.46266 1.47926 1.51625 1.53422 Alpha virt. eigenvalues -- 1.54590 1.56468 1.57166 1.57985 1.58766 Alpha virt. eigenvalues -- 1.61049 1.63599 1.64433 1.67134 1.68351 Alpha virt. eigenvalues -- 1.69312 1.70906 1.73804 1.76982 1.78643 Alpha virt. eigenvalues -- 1.79487 1.79812 1.80325 1.83172 1.83941 Alpha virt. eigenvalues -- 1.85841 1.89630 1.90772 1.90856 1.92505 Alpha virt. eigenvalues -- 1.93843 1.96569 1.99678 2.01636 2.02170 Alpha virt. eigenvalues -- 2.07511 2.09457 2.17371 2.17534 2.18913 Alpha virt. eigenvalues -- 2.21539 2.22797 2.26653 2.31192 2.31668 Alpha virt. eigenvalues -- 2.34417 2.36339 2.39086 2.39516 2.46552 Alpha virt. eigenvalues -- 2.52312 2.55523 2.57657 2.58740 2.62932 Alpha virt. eigenvalues -- 2.64308 2.66614 2.67882 2.68844 2.71634 Alpha virt. eigenvalues -- 2.72887 2.74700 2.76962 2.78518 2.80681 Alpha virt. eigenvalues -- 2.81326 2.83508 2.86336 2.86404 2.90834 Alpha virt. eigenvalues -- 2.93107 2.98392 3.01969 3.04270 3.07811 Alpha virt. eigenvalues -- 3.08365 3.11584 3.11622 3.13549 3.14191 Alpha virt. eigenvalues -- 3.17404 3.19760 3.20253 3.25837 3.26738 Alpha virt. eigenvalues -- 3.27623 3.29111 3.30730 3.34734 3.35885 Alpha virt. eigenvalues -- 3.38101 3.40938 3.42032 3.44644 3.46047 Alpha virt. eigenvalues -- 3.47750 3.48444 3.50989 3.51122 3.55556 Alpha virt. eigenvalues -- 3.56937 3.57276 3.57949 3.59139 3.59188 Alpha virt. eigenvalues -- 3.60408 3.63926 3.65700 3.66251 3.69558 Alpha virt. eigenvalues -- 3.74127 3.79249 3.80681 3.85668 3.85923 Alpha virt. eigenvalues -- 3.88315 3.89539 3.90677 3.95341 3.97829 Alpha virt. eigenvalues -- 3.99127 4.00098 4.04736 4.07596 4.14009 Alpha virt. eigenvalues -- 4.16417 4.19128 4.26199 4.31123 4.48159 Alpha virt. eigenvalues -- 4.54428 4.62394 4.68808 4.79638 4.81781 Alpha virt. eigenvalues -- 4.82481 4.83419 5.07227 5.09173 5.10406 Alpha virt. eigenvalues -- 5.11425 5.12782 5.15470 5.16373 5.28719 Alpha virt. eigenvalues -- 5.42056 5.53183 5.53906 5.56212 5.90662 Alpha virt. eigenvalues -- 6.07108 6.19800 6.41863 6.72787 6.74479 Alpha virt. eigenvalues -- 6.76386 6.81661 6.84678 6.89402 6.91135 Alpha virt. eigenvalues -- 6.91347 6.94673 6.98790 7.03385 7.03903 Alpha virt. eigenvalues -- 7.08875 7.15478 7.20392 7.24023 7.25855 Alpha virt. eigenvalues -- 7.27560 7.42096 7.48441 23.76953 24.02449 Alpha virt. eigenvalues -- 24.07043 24.10715 24.11639 24.22086 24.23360 Alpha virt. eigenvalues -- 24.27130 35.63142 50.04888 50.08833 50.15085 Alpha virt. eigenvalues -- 50.17504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055631 0.153475 0.130347 -0.266024 0.059780 -0.012497 2 O 0.153475 8.331090 -0.012201 -0.038444 -0.040797 -0.023548 3 C 0.130347 -0.012201 8.869700 -3.329366 0.883939 -0.269618 4 C -0.266024 -0.038444 -3.329366 12.071239 -0.768376 -0.000438 5 C 0.059780 -0.040797 0.883939 -0.768376 13.241264 -1.933915 6 C -0.012497 -0.023548 -0.269618 -0.000438 -1.933915 12.310282 7 C -0.007595 0.023781 -0.724307 -2.091809 -1.278253 -0.117493 8 C -0.037260 0.067445 -0.068019 -0.484840 -1.931551 -1.826316 9 C -0.064649 0.049005 -0.448084 0.324602 -2.159377 -2.704572 10 H 0.001224 0.006261 0.022135 -0.021489 -0.001942 0.003662 11 H 0.000013 0.000101 0.005353 0.000798 -0.006029 0.018420 12 N -0.000064 0.000053 -0.004216 -0.065004 0.017225 -0.043225 13 O 0.000001 0.000025 0.009207 0.079870 0.059244 0.362870 14 O 0.000010 -0.000022 0.010174 0.074140 0.035978 -0.035998 15 H 0.000036 0.000045 0.009737 0.003321 -0.076912 0.405252 16 H 0.000495 0.000997 0.010487 -0.012785 0.397022 -0.059601 17 O -0.025002 -0.088713 0.386379 -0.132113 0.012256 0.069667 18 H 0.393259 -0.058105 0.007753 0.029018 0.004264 0.001160 19 H 0.429371 -0.036884 -0.004194 0.004021 -0.005009 -0.001359 20 H 0.429371 -0.036884 -0.004194 0.004021 -0.005009 -0.001359 7 8 9 10 11 12 1 C -0.007595 -0.037260 -0.064649 0.001224 0.000013 -0.000064 2 O 0.023781 0.067445 0.049005 0.006261 0.000101 0.000053 3 C -0.724307 -0.068019 -0.448084 0.022135 0.005353 -0.004216 4 C -2.091809 -0.484840 0.324602 -0.021489 0.000798 -0.065004 5 C -1.278253 -1.931551 -2.159377 -0.001942 -0.006029 0.017225 6 C -0.117493 -1.826316 -2.704572 0.003662 0.018420 -0.043225 7 C 12.366022 0.112497 -1.326958 -0.004171 0.006427 -0.052005 8 C 0.112497 14.019878 -4.435668 -0.015019 0.404015 -0.082923 9 C -1.326958 -4.435668 16.862652 0.363450 -0.069936 0.072250 10 H -0.004171 -0.015019 0.363450 0.485979 -0.003145 -0.000282 11 H 0.006427 0.404015 -0.069936 -0.003145 0.473418 -0.009826 12 N -0.052005 -0.082923 0.072250 -0.000282 -0.009826 6.362649 13 O -0.561073 -0.005233 0.016908 0.000012 0.000474 0.424062 14 O -0.570877 0.360910 0.086954 0.000161 0.002705 0.427434 15 H 0.000274 0.020909 -0.003475 0.000043 -0.000153 -0.010202 16 H 0.006251 -0.007277 0.014536 -0.000221 0.000050 -0.000263 17 O 0.003845 0.050504 -0.076523 0.000566 -0.000018 -0.000005 18 H -0.000268 0.001999 -0.008239 0.000110 0.000000 0.000000 19 H 0.000308 -0.002361 0.003471 -0.000045 0.000000 0.000000 20 H 0.000308 -0.002361 0.003471 -0.000045 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 0.000010 0.000036 0.000495 -0.025002 0.393259 2 O 0.000025 -0.000022 0.000045 0.000997 -0.088713 -0.058105 3 C 0.009207 0.010174 0.009737 0.010487 0.386379 0.007753 4 C 0.079870 0.074140 0.003321 -0.012785 -0.132113 0.029018 5 C 0.059244 0.035978 -0.076912 0.397022 0.012256 0.004264 6 C 0.362870 -0.035998 0.405252 -0.059601 0.069667 0.001160 7 C -0.561073 -0.570877 0.000274 0.006251 0.003845 -0.000268 8 C -0.005233 0.360910 0.020909 -0.007277 0.050504 0.001999 9 C 0.016908 0.086954 -0.003475 0.014536 -0.076523 -0.008239 10 H 0.000012 0.000161 0.000043 -0.000221 0.000566 0.000110 11 H 0.000474 0.002705 -0.000153 0.000050 -0.000018 0.000000 12 N 0.424062 0.427434 -0.010202 -0.000263 -0.000005 0.000000 13 O 7.778175 -0.048165 0.002472 0.000164 -0.000010 0.000000 14 O -0.048165 7.776901 0.000403 0.000018 0.000009 0.000000 15 H 0.002472 0.000403 0.472069 -0.002811 -0.000009 0.000000 16 H 0.000164 0.000018 -0.002811 0.475215 0.006061 -0.000002 17 O -0.000010 0.000009 -0.000009 0.006061 8.262841 0.003666 18 H 0.000000 0.000000 0.000000 -0.000002 0.003666 0.509621 19 H 0.000000 0.000000 0.000000 0.000008 -0.007356 -0.023750 20 H 0.000000 0.000000 0.000000 0.000008 -0.007356 -0.023750 19 20 1 C 0.429371 0.429371 2 O -0.036884 -0.036884 3 C -0.004194 -0.004194 4 C 0.004021 0.004021 5 C -0.005009 -0.005009 6 C -0.001359 -0.001359 7 C 0.000308 0.000308 8 C -0.002361 -0.002361 9 C 0.003471 0.003471 10 H -0.000045 -0.000045 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 O 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000008 0.000008 17 O -0.007356 -0.007356 18 H -0.023750 -0.023750 19 H 0.501763 -0.031618 20 H -0.031618 0.501763 Mulliken charges: 1 1 C -0.239920 2 O -0.296680 3 C 0.518988 4 C 0.619657 5 C -0.503803 6 C -0.141375 7 C 0.215096 8 C -0.139330 9 C -0.499820 10 H 0.162756 11 H 0.177333 12 N -0.035658 13 O -0.119005 14 O -0.120734 15 H 0.179003 16 H 0.171648 17 O -0.458691 18 H 0.163267 19 H 0.173634 20 H 0.173634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270615 2 O -0.296680 3 C 0.518988 4 C 0.619657 5 C -0.332155 6 C 0.037628 7 C 0.215096 8 C 0.038003 9 C -0.337064 12 N -0.035658 13 O -0.119005 14 O -0.120734 17 O -0.458691 Electronic spatial extent (au): = 3168.5747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2831 Y= 3.9780 Z= 0.0000 Tot= 4.5866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0453 YY= -88.2033 ZZ= -74.4871 XY= -5.8574 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5333 YY= -10.6248 ZZ= 3.0915 XY= -5.8574 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1527 YYY= 127.6145 ZZZ= 0.0000 XYY= -54.0771 XXY= 11.4931 XXZ= 0.0000 XZZ= 0.3469 YZZ= -0.8409 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.7381 YYYY= -3433.0822 ZZZZ= -80.9381 XXXY= 274.8586 XXXZ= 0.0000 YYYX= 153.8901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -651.1649 XXZZ= -128.3759 YYZZ= -528.5170 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 91.9934 N-N= 7.480359000374D+02 E-N=-3.050463182988D+03 KE= 6.621947724123D+02 Symmetry A' KE= 6.369112828678D+02 Symmetry A" KE= 2.528348954454D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274339 0.000000000 0.004398013 2 8 0.005103582 0.000000000 -0.000808350 3 6 0.001623723 0.000000000 -0.009726564 4 6 0.000766845 0.000000000 0.005451531 5 6 -0.003459954 0.000000000 -0.001272283 6 6 -0.002612481 0.000000000 0.001465235 7 6 -0.000279677 0.000000000 -0.002514335 8 6 0.002748960 0.000000000 0.001599682 9 6 0.003429018 0.000000000 -0.001514882 10 1 -0.001214646 0.000000000 -0.000816244 11 1 -0.001268695 0.000000000 0.000706880 12 7 -0.000088159 0.000000000 0.009708130 13 8 -0.011952482 0.000000000 -0.007581993 14 8 0.012167596 0.000000000 -0.006978264 15 1 0.001270339 0.000000000 0.000908263 16 1 0.001210383 0.000000000 -0.000725220 17 8 -0.009238533 0.000000000 0.005555667 18 1 -0.000283294 0.000000000 0.000323226 19 1 0.000401567 0.000620988 0.000910754 20 1 0.000401567 -0.000620988 0.000910754 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167596 RMS 0.003758394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014113102 RMS 0.003003435 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00630 0.00630 0.00842 0.01191 0.01365 Eigenvalues --- 0.01722 0.01808 0.02161 0.02205 0.02222 Eigenvalues --- 0.02248 0.02261 0.02269 0.02274 0.02421 Eigenvalues --- 0.10193 0.10632 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.32986 Eigenvalues --- 0.34536 0.35007 0.35007 0.35365 0.35987 Eigenvalues --- 0.36120 0.36177 0.36181 0.39884 0.42766 Eigenvalues --- 0.43160 0.46705 0.47152 0.47863 0.48153 Eigenvalues --- 0.56134 0.94860 0.94982 1.01539 RFO step: Lambda=-1.31434317D-03 EMin= 6.29636030D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02140730 RMS(Int)= 0.00013223 Iteration 2 RMS(Cart)= 0.00019536 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000755 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71712 -0.00655 0.00000 -0.01638 -0.01638 2.70074 R2 2.05086 0.00020 0.00000 0.00056 0.00056 2.05141 R3 2.05663 0.00037 0.00000 0.00105 0.00105 2.05768 R4 2.05663 0.00037 0.00000 0.00105 0.00105 2.05768 R5 2.54138 -0.00865 0.00000 -0.01538 -0.01538 2.52600 R6 2.82376 -0.00162 0.00000 -0.00488 -0.00488 2.81888 R7 2.28029 -0.01078 0.00000 -0.01061 -0.01061 2.26968 R8 2.63748 -0.00344 0.00000 -0.00742 -0.00742 2.63006 R9 2.63816 -0.00356 0.00000 -0.00771 -0.00772 2.63045 R10 2.61677 -0.00133 0.00000 -0.00273 -0.00273 2.61404 R11 2.04101 0.00141 0.00000 0.00392 0.00392 2.04493 R12 2.62210 -0.00311 0.00000 -0.00646 -0.00646 2.61563 R13 2.03800 0.00156 0.00000 0.00430 0.00430 2.04230 R14 2.62100 -0.00329 0.00000 -0.00683 -0.00683 2.61416 R15 2.79735 -0.00486 0.00000 -0.01401 -0.01401 2.78334 R16 2.61901 -0.00136 0.00000 -0.00285 -0.00285 2.61616 R17 2.03805 0.00145 0.00000 0.00399 0.00399 2.04204 R18 2.03895 0.00146 0.00000 0.00403 0.00403 2.04297 R19 2.30718 -0.01411 0.00000 -0.01484 -0.01484 2.29234 R20 2.30771 -0.01401 0.00000 -0.01475 -0.01475 2.29295 A1 1.84268 -0.00002 0.00000 0.00042 0.00041 1.84309 A2 1.92685 -0.00137 0.00000 -0.00874 -0.00877 1.91808 A3 1.92685 -0.00137 0.00000 -0.00874 -0.00877 1.91808 A4 1.93181 0.00081 0.00000 0.00555 0.00554 1.93735 A5 1.93181 0.00081 0.00000 0.00555 0.00554 1.93735 A6 1.90354 0.00106 0.00000 0.00560 0.00556 1.90910 A7 2.01924 -0.00621 0.00000 -0.02472 -0.02472 1.99452 A8 1.96134 0.00043 0.00000 0.00171 0.00171 1.96305 A9 2.15754 -0.00015 0.00000 -0.00060 -0.00060 2.15694 A10 2.16430 -0.00028 0.00000 -0.00110 -0.00110 2.16320 A11 2.05500 -0.00061 0.00000 -0.00259 -0.00259 2.05242 A12 2.13406 -0.00188 0.00000 -0.00764 -0.00764 2.12643 A13 2.09412 0.00249 0.00000 0.01023 0.01023 2.10434 A14 2.10076 -0.00115 0.00000 -0.00473 -0.00473 2.09603 A15 2.07293 0.00055 0.00000 0.00220 0.00221 2.07514 A16 2.10950 0.00060 0.00000 0.00253 0.00253 2.11202 A17 2.06899 -0.00152 0.00000 -0.00626 -0.00625 2.06273 A18 2.12512 0.00083 0.00000 0.00360 0.00360 2.12872 A19 2.08908 0.00068 0.00000 0.00266 0.00266 2.09174 A20 2.13367 0.00277 0.00000 0.01156 0.01156 2.14523 A21 2.07543 -0.00165 0.00000 -0.00682 -0.00682 2.06860 A22 2.07409 -0.00112 0.00000 -0.00474 -0.00474 2.06935 A23 2.07182 -0.00151 0.00000 -0.00631 -0.00631 2.06552 A24 2.08724 0.00078 0.00000 0.00332 0.00332 2.09056 A25 2.12412 0.00073 0.00000 0.00299 0.00299 2.12711 A26 2.09701 -0.00108 0.00000 -0.00449 -0.00449 2.09252 A27 2.09035 0.00048 0.00000 0.00186 0.00186 2.09221 A28 2.09582 0.00060 0.00000 0.00263 0.00263 2.09845 A29 2.05171 -0.00083 0.00000 -0.00329 -0.00329 2.04842 A30 2.05184 -0.00052 0.00000 -0.00207 -0.00207 2.04977 A31 2.17964 0.00135 0.00000 0.00535 0.00535 2.18499 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05306 0.00023 0.00000 0.00220 0.00218 -1.05089 D3 1.05306 -0.00023 0.00000 -0.00220 -0.00218 1.05089 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014113 0.000450 NO RMS Force 0.003003 0.000300 NO Maximum Displacement 0.080204 0.001800 NO RMS Displacement 0.021451 0.001200 NO Predicted change in Energy=-6.591459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015645 0.000000 0.023100 2 8 0 -0.013833 0.000000 1.451964 3 6 0 1.193060 0.000000 2.026579 4 6 0 1.115370 0.000000 3.516243 5 6 0 2.313567 0.000000 4.224298 6 6 0 2.301813 0.000000 5.607540 7 6 0 1.076299 0.000000 6.250923 8 6 0 -0.129038 0.000000 5.572076 9 6 0 -0.103842 0.000000 4.187890 10 1 0 -1.027836 0.000000 3.626638 11 1 0 -1.056929 0.000000 6.125899 12 7 0 1.055141 0.000000 7.723653 13 8 0 2.124321 0.000000 8.296678 14 8 0 -0.029614 0.000000 8.267338 15 1 0 3.213771 0.000000 6.187478 16 1 0 3.245739 0.000000 3.674697 17 8 0 2.223037 0.000000 1.408762 18 1 0 -1.023677 0.000000 -0.290354 19 1 0 0.531841 0.888582 -0.336919 20 1 0 0.531841 -0.888582 -0.336919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429168 0.000000 3 C 2.323841 1.336703 0.000000 4 C 3.662164 2.352944 1.491688 0.000000 5 C 4.788582 3.619755 2.466881 1.391768 0.000000 6 C 6.034280 4.757208 3.748682 2.404407 1.383292 7 C 6.317497 4.921219 4.225957 2.734959 2.374456 8 C 5.550862 4.121722 3.783978 2.403123 2.789771 9 C 4.166504 2.737407 2.520560 1.391973 2.417683 10 H 3.751578 2.399460 2.737255 2.146047 3.394432 11 H 6.196335 4.788916 4.676203 3.395466 3.869926 12 N 7.770397 6.362138 5.698743 4.207842 3.718753 13 O 8.538068 7.170900 6.338878 4.885749 4.076774 14 O 8.244362 6.815393 6.359403 4.887115 4.672972 15 H 6.944607 5.730840 4.625619 3.396879 2.159732 16 H 4.875210 3.945295 2.632448 2.136254 1.082130 17 O 2.606270 2.237287 1.201062 2.380840 2.816991 18 H 1.085561 2.013816 3.206572 4.366429 5.614203 19 H 1.088876 2.070614 2.610156 3.997117 4.976829 20 H 1.088876 2.070614 2.610156 3.997117 4.976829 6 7 8 9 10 6 C 0.000000 7 C 1.384134 0.000000 8 C 2.431110 1.383355 0.000000 9 C 2.793311 2.376728 1.384415 0.000000 10 H 3.874343 3.363667 2.143027 1.081096 0.000000 11 H 3.398506 2.136888 1.080602 2.159688 2.499430 12 N 2.456039 1.472882 2.455925 3.720869 4.596121 13 O 2.694989 2.298578 3.535687 4.674061 5.634302 14 O 3.536959 2.299777 2.697096 4.080123 4.746846 15 H 1.080738 2.138414 3.398985 3.873617 4.954708 16 H 2.151018 3.367998 3.871585 3.388667 4.273845 17 O 4.199517 4.976096 4.781782 3.624627 3.935371 18 H 6.770823 6.870095 5.930300 4.571736 3.916994 19 H 6.265699 6.669759 6.011868 4.654844 4.351087 20 H 6.265699 6.669759 6.011868 4.654844 4.351087 11 12 13 14 15 11 H 0.000000 12 N 2.648331 0.000000 13 O 3.851315 1.213055 0.000000 14 O 2.375108 1.213378 2.154135 0.000000 15 H 4.271144 2.649438 2.373947 3.852969 0.000000 16 H 4.951903 4.603560 4.756078 5.640948 2.512984 17 O 5.745394 6.421980 6.888623 7.219037 4.880336 18 H 6.416340 8.279239 9.145874 8.615234 7.740690 19 H 6.714298 8.126269 8.824090 8.668221 7.109859 20 H 6.714298 8.126269 8.824090 8.668221 7.109859 16 17 18 19 20 16 H 0.000000 17 O 2.486037 0.000000 18 H 5.826624 3.664444 0.000000 19 H 4.924215 2.587881 1.792033 0.000000 20 H 4.924215 2.587881 1.792033 1.777165 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568518 4.233304 0.000000 2 8 0 -1.401705 2.813905 0.000000 3 6 0 -0.127396 2.410283 0.000000 4 6 0 0.000000 0.924045 0.000000 5 6 0 1.284001 0.387053 0.000000 6 6 0 1.462111 -0.984725 0.000000 7 6 0 0.336442 -1.790141 0.000000 8 6 0 -0.950624 -1.283060 0.000000 9 6 0 -1.115549 0.091496 0.000000 10 1 0 -2.107800 0.520689 0.000000 11 1 0 -1.793769 -1.958936 0.000000 12 7 0 0.517513 -3.251851 0.000000 13 8 0 1.655193 -3.672788 0.000000 14 8 0 -0.482404 -3.939203 0.000000 15 1 0 2.445004 -1.434078 0.000000 16 1 0 2.131966 1.059333 0.000000 17 8 0 0.808091 3.163552 0.000000 18 1 0 -2.641013 4.401221 0.000000 19 1 0 -1.106589 4.660732 0.888582 20 1 0 -1.106589 4.660732 -0.888582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7739102 0.3663297 0.3242558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 751.5402795862 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.40D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124362/Gau-26524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001940 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. 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. SCF Done: E(RM062X) = -664.571972009 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001049374 0.000000000 -0.000063461 2 8 0.001036946 0.000000000 -0.000184279 3 6 -0.000739993 0.000000000 -0.000398465 4 6 0.000703773 0.000000000 0.001528218 5 6 0.000140236 0.000000000 -0.000665778 6 6 0.000394157 0.000000000 0.000258383 7 6 -0.000130784 0.000000000 -0.001197542 8 6 -0.000348691 0.000000000 0.000448687 9 6 -0.000235639 0.000000000 -0.000871516 10 1 0.000132077 0.000000000 -0.000032123 11 1 0.000252308 0.000000000 -0.000047756 12 7 -0.000123957 0.000000000 0.002746854 13 8 -0.001659720 0.000000000 -0.000049482 14 8 0.001735593 0.000000000 -0.000171063 15 1 -0.000279791 0.000000000 -0.000031700 16 1 -0.000161333 0.000000000 -0.000105396 17 8 0.000555451 0.000000000 0.000433094 18 1 0.000091360 0.000000000 -0.000494761 19 1 -0.000156309 -0.000192308 -0.000550958 20 1 -0.000156309 0.000192308 -0.000550958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746854 RMS 0.000633312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003972342 RMS 0.000694941 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.72D-04 DEPred=-6.59D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 5.0454D-01 1.6521D-01 Trust test= 8.67D-01 RLast= 5.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00630 0.00630 0.00842 0.01191 0.01365 Eigenvalues --- 0.01728 0.01813 0.02161 0.02205 0.02222 Eigenvalues --- 0.02247 0.02261 0.02269 0.02274 0.02421 Eigenvalues --- 0.10292 0.10663 0.15969 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16282 0.22000 Eigenvalues --- 0.23000 0.23546 0.24896 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27934 0.33124 Eigenvalues --- 0.34999 0.35007 0.35361 0.35596 0.36023 Eigenvalues --- 0.36134 0.36179 0.36743 0.41934 0.42600 Eigenvalues --- 0.43192 0.46704 0.47168 0.47871 0.49283 Eigenvalues --- 0.57572 0.85301 0.94927 1.01583 RFO step: Lambda=-8.07567360D-05 EMin= 6.29636030D-03 Quartic linear search produced a step of -0.12605. Iteration 1 RMS(Cart)= 0.00721372 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 1.69D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70074 0.00162 0.00206 0.00033 0.00239 2.70313 R2 2.05141 0.00007 -0.00007 0.00028 0.00021 2.05162 R3 2.05768 -0.00006 -0.00013 0.00007 -0.00006 2.05761 R4 2.05768 -0.00006 -0.00013 0.00007 -0.00006 2.05761 R5 2.52600 0.00106 0.00194 -0.00135 0.00059 2.52659 R6 2.81888 0.00177 0.00061 0.00373 0.00434 2.82322 R7 2.26968 0.00025 0.00134 -0.00182 -0.00048 2.26920 R8 2.63006 -0.00005 0.00094 -0.00158 -0.00065 2.62941 R9 2.63045 0.00010 0.00097 -0.00136 -0.00038 2.63006 R10 2.61404 0.00095 0.00034 0.00118 0.00152 2.61557 R11 2.04493 -0.00008 -0.00049 0.00058 0.00008 2.04501 R12 2.61563 0.00057 0.00081 -0.00018 0.00063 2.61627 R13 2.04230 -0.00025 -0.00054 0.00024 -0.00030 2.04200 R14 2.61416 0.00041 0.00086 -0.00055 0.00031 2.61447 R15 2.78334 0.00252 0.00177 0.00361 0.00538 2.78872 R16 2.61616 0.00100 0.00036 0.00127 0.00163 2.61780 R17 2.04204 -0.00024 -0.00050 0.00020 -0.00030 2.04174 R18 2.04297 -0.00010 -0.00051 0.00056 0.00005 2.04302 R19 2.29234 -0.00147 0.00187 -0.00420 -0.00233 2.29001 R20 2.29295 -0.00164 0.00186 -0.00434 -0.00248 2.29047 A1 1.84309 0.00043 -0.00005 0.00230 0.00225 1.84534 A2 1.91808 0.00069 0.00111 0.00198 0.00309 1.92116 A3 1.91808 0.00069 0.00111 0.00198 0.00309 1.92116 A4 1.93735 -0.00059 -0.00070 -0.00220 -0.00290 1.93445 A5 1.93735 -0.00059 -0.00070 -0.00220 -0.00290 1.93445 A6 1.90910 -0.00057 -0.00070 -0.00164 -0.00234 1.90676 A7 1.99452 0.00397 0.00312 0.00889 0.01200 2.00653 A8 1.96305 0.00041 -0.00022 0.00178 0.00156 1.96461 A9 2.15694 0.00053 0.00008 0.00174 0.00181 2.15875 A10 2.16320 -0.00094 0.00014 -0.00351 -0.00337 2.15983 A11 2.05242 0.00020 0.00033 0.00024 0.00057 2.05299 A12 2.12643 -0.00012 0.00096 -0.00186 -0.00090 2.12553 A13 2.10434 -0.00008 -0.00129 0.00162 0.00033 2.10467 A14 2.09603 0.00008 0.00060 -0.00079 -0.00019 2.09583 A15 2.07514 -0.00022 -0.00028 -0.00064 -0.00092 2.07421 A16 2.11202 0.00015 -0.00032 0.00143 0.00111 2.11314 A17 2.06273 0.00025 0.00079 -0.00027 0.00052 2.06325 A18 2.12872 -0.00001 -0.00045 0.00086 0.00041 2.12912 A19 2.09174 -0.00024 -0.00034 -0.00059 -0.00093 2.09081 A20 2.14523 -0.00055 -0.00146 0.00050 -0.00095 2.14428 A21 2.06860 0.00034 0.00086 -0.00023 0.00063 2.06923 A22 2.06935 0.00021 0.00060 -0.00027 0.00033 2.06968 A23 2.06552 0.00021 0.00079 -0.00039 0.00040 2.06592 A24 2.09056 -0.00021 -0.00042 -0.00031 -0.00073 2.08983 A25 2.12711 -0.00001 -0.00038 0.00071 0.00033 2.12744 A26 2.09252 0.00009 0.00057 -0.00067 -0.00011 2.09241 A27 2.09221 -0.00014 -0.00023 -0.00025 -0.00048 2.09173 A28 2.09845 0.00005 -0.00033 0.00092 0.00059 2.09904 A29 2.04842 0.00063 0.00041 0.00154 0.00195 2.05037 A30 2.04977 0.00041 0.00026 0.00102 0.00128 2.05106 A31 2.18499 -0.00104 -0.00067 -0.00256 -0.00324 2.18176 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05089 -0.00008 -0.00027 -0.00024 -0.00051 -1.05140 D3 1.05089 0.00008 0.00027 0.00024 0.00051 1.05140 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003972 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.025575 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-5.411627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009281 0.000000 0.017650 2 8 0 -0.006529 0.000000 1.447996 3 6 0 1.199247 0.000000 2.025678 4 6 0 1.120139 0.000000 3.517567 5 6 0 2.317021 0.000000 4.227174 6 6 0 2.303000 0.000000 5.611201 7 6 0 1.076476 0.000000 6.253378 8 6 0 -0.127598 0.000000 5.571963 9 6 0 -0.100082 0.000000 4.186959 10 1 0 -1.022832 0.000000 3.623614 11 1 0 -1.056087 0.000000 6.124467 12 7 0 1.052713 0.000000 7.728914 13 8 0 2.118685 0.000000 8.305294 14 8 0 -0.031116 0.000000 8.271517 15 1 0 3.213642 0.000000 6.192912 16 1 0 3.249515 0.000000 3.678034 17 8 0 2.231617 0.000000 1.412366 18 1 0 -1.032414 0.000000 -0.288212 19 1 0 0.521000 0.887818 -0.350453 20 1 0 0.521000 -0.887818 -0.350453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430434 0.000000 3 C 2.334138 1.337016 0.000000 4 C 3.671979 2.356376 1.493985 0.000000 5 C 4.800600 3.622528 2.469008 1.391426 0.000000 6 C 6.045574 4.760904 3.751566 2.404675 1.384099 7 C 6.326390 4.925911 4.229482 2.736159 2.375806 8 C 5.556000 4.125744 3.786377 2.403620 2.790093 9 C 4.170743 2.740560 2.521783 1.391770 2.417437 10 H 3.750764 2.401288 2.736975 2.145593 3.393950 11 H 6.199051 4.792803 4.678312 3.395863 3.870088 12 N 7.781539 6.369610 5.705118 4.211886 3.722991 13 O 8.551879 7.179072 6.346569 4.890748 4.082940 14 O 8.253967 6.823566 6.365870 4.891363 4.676586 15 H 6.957140 5.734434 4.628566 3.397090 2.160569 16 H 4.888510 3.946504 2.633226 2.135414 1.082174 17 O 2.623740 2.238430 1.200808 2.380600 2.816102 18 H 1.085669 2.016645 3.214715 4.372349 5.622047 19 H 1.088842 2.073867 2.625689 4.013574 4.996857 20 H 1.088842 2.073867 2.625689 4.013574 4.996857 6 7 8 9 10 6 C 0.000000 7 C 1.384469 0.000000 8 C 2.430915 1.383517 0.000000 9 C 2.793434 2.377894 1.385278 0.000000 10 H 3.874489 3.364930 2.144180 1.081122 0.000000 11 H 3.398075 2.136456 1.080441 2.160529 2.501075 12 N 2.459253 1.475727 2.458774 3.724834 4.600150 13 O 2.700390 2.301425 3.537921 4.677992 5.638019 14 O 3.539121 2.302096 2.701278 4.085141 4.752527 15 H 1.080581 2.138022 3.398450 3.873579 4.954695 16 H 2.152446 3.369643 3.871932 3.388039 4.272693 17 O 4.199441 4.976921 4.782064 3.624249 3.934597 18 H 6.777024 6.873122 5.929615 4.571257 3.911837 19 H 6.285306 6.686356 6.023613 4.664983 4.354864 20 H 6.285306 6.686356 6.023613 4.664983 4.354864 11 12 13 14 15 11 H 0.000000 12 N 2.649771 0.000000 13 O 3.851647 1.211821 0.000000 14 O 2.379157 1.212065 2.150066 0.000000 15 H 4.270278 2.651211 2.379304 3.853447 0.000000 16 H 4.952095 4.608207 4.763434 5.644699 2.515133 17 O 5.745685 6.425620 6.893852 7.222736 4.880367 18 H 6.412723 8.283843 9.153019 8.618095 7.748158 19 H 6.723096 8.145374 8.846625 8.685127 7.131211 20 H 6.723096 8.145374 8.846625 8.685127 7.131211 16 17 18 19 20 16 H 0.000000 17 O 2.483821 0.000000 18 H 5.836610 3.680470 0.000000 19 H 4.945880 2.611889 1.790304 0.000000 20 H 4.945880 2.611889 1.790304 1.775636 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592832 4.233145 0.000000 2 8 0 -1.406983 2.814836 0.000000 3 6 0 -0.131851 2.412778 0.000000 4 6 0 0.000000 0.924623 0.000000 5 6 0 1.284911 0.390704 0.000000 6 6 0 1.466006 -0.981496 0.000000 7 6 0 0.342180 -1.790056 0.000000 8 6 0 -0.945881 -1.285060 0.000000 9 6 0 -1.113752 0.090008 0.000000 10 1 0 -2.106660 0.517743 0.000000 11 1 0 -1.787276 -1.962856 0.000000 12 7 0 0.526520 -3.254224 0.000000 13 8 0 1.663059 -3.674687 0.000000 14 8 0 -0.470060 -3.944101 0.000000 15 1 0 2.449515 -1.429119 0.000000 16 1 0 2.130746 1.065733 0.000000 17 8 0 0.803823 3.165409 0.000000 18 1 0 -2.667226 4.389207 0.000000 19 1 0 -1.138072 4.669665 0.887818 20 1 0 -1.138072 4.669665 -0.887818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7699145 0.3655258 0.3235702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 751.0029236458 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.41D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124362/Gau-26524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001445 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. 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. SCF Done: E(RM062X) = -664.572017615 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136961 0.000000000 0.000481167 2 8 0.000156770 0.000000000 -0.000049907 3 6 -0.000551255 0.000000000 -0.000495205 4 6 -0.000084921 0.000000000 0.000270637 5 6 0.000265801 0.000000000 -0.000108060 6 6 0.000111678 0.000000000 0.000092718 7 6 -0.000012215 0.000000000 -0.000720478 8 6 -0.000174774 0.000000000 0.000189854 9 6 -0.000247132 0.000000000 -0.000110477 10 1 0.000102180 0.000000000 0.000054551 11 1 0.000079640 0.000000000 -0.000018664 12 7 -0.000093375 0.000000000 0.001245875 13 8 0.000553870 0.000000000 -0.000229330 14 8 -0.000517591 0.000000000 -0.000256144 15 1 -0.000094757 0.000000000 -0.000000909 16 1 -0.000108813 0.000000000 0.000051890 17 8 0.000372424 0.000000000 -0.000328429 18 1 0.000042540 0.000000000 0.000021379 19 1 0.000031486 0.000032843 -0.000045235 20 1 0.000031486 -0.000032843 -0.000045235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245875 RMS 0.000265327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758982 RMS 0.000180281 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-05 DEPred=-5.41D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2265D-02 Trust test= 8.43D-01 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00630 0.00630 0.00842 0.01191 0.01368 Eigenvalues --- 0.01728 0.01813 0.02161 0.02205 0.02222 Eigenvalues --- 0.02247 0.02261 0.02269 0.02274 0.02421 Eigenvalues --- 0.10255 0.10639 0.15842 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16121 0.21977 Eigenvalues --- 0.22917 0.23176 0.24628 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25096 0.31177 0.32294 Eigenvalues --- 0.33916 0.35007 0.35056 0.35372 0.36005 Eigenvalues --- 0.36139 0.36179 0.36232 0.42436 0.43180 Eigenvalues --- 0.44167 0.46699 0.47196 0.47842 0.48403 Eigenvalues --- 0.59256 0.89198 0.94931 1.01697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.39584403D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94689 0.05311 Iteration 1 RMS(Cart)= 0.00064538 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.36D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70313 -0.00042 -0.00013 -0.00071 -0.00083 2.70229 R2 2.05162 -0.00004 -0.00001 -0.00007 -0.00008 2.05154 R3 2.05761 0.00005 0.00000 0.00013 0.00013 2.05774 R4 2.05761 0.00005 0.00000 0.00013 0.00013 2.05774 R5 2.52659 -0.00047 -0.00003 -0.00072 -0.00075 2.52584 R6 2.82322 0.00046 -0.00023 0.00183 0.00160 2.82483 R7 2.26920 0.00048 0.00003 0.00037 0.00040 2.26960 R8 2.62941 0.00013 0.00003 0.00019 0.00022 2.62964 R9 2.63006 0.00022 0.00002 0.00041 0.00043 2.63050 R10 2.61557 0.00012 -0.00008 0.00041 0.00033 2.61590 R11 2.04501 -0.00012 0.00000 -0.00029 -0.00029 2.04472 R12 2.61627 0.00008 -0.00003 0.00021 0.00018 2.61644 R13 2.04200 -0.00008 0.00002 -0.00023 -0.00022 2.04178 R14 2.61447 0.00004 -0.00002 0.00009 0.00008 2.61455 R15 2.78872 0.00076 -0.00029 0.00270 0.00242 2.79114 R16 2.61780 0.00018 -0.00009 0.00055 0.00046 2.61826 R17 2.04174 -0.00008 0.00002 -0.00024 -0.00023 2.04151 R18 2.04302 -0.00012 0.00000 -0.00030 -0.00030 2.04272 R19 2.29001 0.00039 0.00012 0.00008 0.00020 2.29021 R20 2.29047 0.00034 0.00013 0.00001 0.00014 2.29061 A1 1.84534 -0.00005 -0.00012 -0.00002 -0.00014 1.84520 A2 1.92116 0.00004 -0.00016 0.00065 0.00048 1.92165 A3 1.92116 0.00004 -0.00016 0.00065 0.00048 1.92165 A4 1.93445 -0.00001 0.00015 -0.00044 -0.00028 1.93416 A5 1.93445 -0.00001 0.00015 -0.00044 -0.00028 1.93416 A6 1.90676 -0.00002 0.00012 -0.00037 -0.00024 1.90652 A7 2.00653 -0.00043 -0.00064 -0.00015 -0.00079 2.00574 A8 1.96461 -0.00011 -0.00008 -0.00022 -0.00031 1.96430 A9 2.15875 -0.00006 -0.00010 0.00001 -0.00009 2.15866 A10 2.15983 0.00017 0.00018 0.00022 0.00040 2.16022 A11 2.05299 -0.00003 -0.00003 -0.00005 -0.00008 2.05291 A12 2.12553 0.00004 0.00005 0.00002 0.00007 2.12560 A13 2.10467 -0.00002 -0.00002 0.00002 0.00000 2.10468 A14 2.09583 -0.00004 0.00001 -0.00017 -0.00016 2.09567 A15 2.07421 0.00000 0.00005 -0.00014 -0.00009 2.07412 A16 2.11314 0.00004 -0.00006 0.00031 0.00025 2.11339 A17 2.06325 0.00004 -0.00003 0.00019 0.00017 2.06342 A18 2.12912 0.00002 -0.00002 0.00022 0.00020 2.12933 A19 2.09081 -0.00006 0.00005 -0.00042 -0.00037 2.09044 A20 2.14428 0.00004 0.00005 0.00001 0.00007 2.14434 A21 2.06923 -0.00004 -0.00003 -0.00006 -0.00010 2.06913 A22 2.06968 0.00000 -0.00002 0.00005 0.00003 2.06971 A23 2.06592 -0.00003 -0.00002 -0.00011 -0.00013 2.06579 A24 2.08983 -0.00002 0.00004 -0.00021 -0.00017 2.08965 A25 2.12744 0.00005 -0.00002 0.00032 0.00030 2.12774 A26 2.09241 0.00000 0.00001 0.00005 0.00005 2.09247 A27 2.09173 0.00000 0.00003 -0.00010 -0.00007 2.09166 A28 2.09904 0.00000 -0.00003 0.00005 0.00002 2.09906 A29 2.05037 -0.00038 -0.00010 -0.00118 -0.00129 2.04909 A30 2.05106 -0.00033 -0.00007 -0.00107 -0.00114 2.04992 A31 2.18176 0.00071 0.00017 0.00225 0.00242 2.18418 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05140 -0.00001 0.00003 -0.00019 -0.00016 -1.05156 D3 1.05140 0.00001 -0.00003 0.00019 0.00016 1.05156 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.002834 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-3.576894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009787 0.000000 0.017750 2 8 0 -0.006647 0.000000 1.447648 3 6 0 1.198970 0.000000 2.024738 4 6 0 1.119880 0.000000 3.517478 5 6 0 2.316947 0.000000 4.227001 6 6 0 2.302868 0.000000 5.611205 7 6 0 1.076340 0.000000 6.253577 8 6 0 -0.127899 0.000000 5.572369 9 6 0 -0.100465 0.000000 4.187118 10 1 0 -1.023104 0.000000 3.623897 11 1 0 -1.056084 0.000000 6.125149 12 7 0 1.052883 0.000000 7.730398 13 8 0 2.119818 0.000000 8.305219 14 8 0 -0.031510 0.000000 8.272043 15 1 0 3.213270 0.000000 6.193075 16 1 0 3.249190 0.000000 3.677743 17 8 0 2.231254 0.000000 1.410867 18 1 0 -1.031774 0.000000 -0.288414 19 1 0 0.521476 0.887798 -0.350648 20 1 0 0.521476 -0.887798 -0.350648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429993 0.000000 3 C 2.332843 1.336617 0.000000 4 C 3.671566 2.356535 1.494833 0.000000 5 C 4.800081 3.622691 2.469784 1.391543 0.000000 6 C 6.045242 4.761204 3.752510 2.404819 1.384275 7 C 6.326379 4.926440 4.230616 2.736446 2.376155 8 C 5.556325 4.126502 3.787647 2.404065 2.790571 9 C 4.170826 2.741076 2.522780 1.391998 2.417741 10 H 3.751154 2.401924 2.737686 2.145625 3.394065 11 H 6.199710 4.793780 4.679598 3.396288 3.870440 12 N 7.782865 6.371463 5.707529 4.213453 3.724466 13 O 8.551864 7.179703 6.347630 4.891048 4.082980 14 O 8.254396 6.824440 6.367331 4.891993 4.677351 15 H 6.956791 5.734714 4.629518 3.397220 2.160750 16 H 4.887666 3.946365 2.633596 2.135333 1.082018 17 O 2.622153 2.238203 1.201019 2.381798 2.817438 18 H 1.085627 2.016135 3.213548 4.372005 5.621646 19 H 1.088911 2.073878 2.624813 4.013561 4.996676 20 H 1.088911 2.073878 2.624813 4.013561 4.996676 6 7 8 9 10 6 C 0.000000 7 C 1.384562 0.000000 8 C 2.431077 1.383559 0.000000 9 C 2.793569 2.378050 1.385523 0.000000 10 H 3.874465 3.364949 2.144280 1.080963 0.000000 11 H 3.398043 2.136288 1.080321 2.160827 2.501470 12 N 2.460374 1.477007 2.459946 3.726263 4.601421 13 O 2.700226 2.301756 3.538460 4.678505 5.638505 14 O 3.539686 2.302507 2.701394 4.085507 4.752739 15 H 1.080465 2.137786 3.398335 3.873590 4.954548 16 H 2.152627 3.369896 3.872253 3.388164 4.272634 17 O 4.200949 4.978521 4.783691 3.625532 3.935524 18 H 6.776824 6.873267 5.930074 4.571403 3.912320 19 H 6.285319 6.686692 6.024285 4.665439 4.355562 20 H 6.285319 6.686692 6.024285 4.665439 4.355562 11 12 13 14 15 11 H 0.000000 12 N 2.650389 0.000000 13 O 3.852150 1.211929 0.000000 14 O 2.378846 1.212141 2.151583 0.000000 15 H 4.269894 2.651534 2.378401 3.853660 0.000000 16 H 4.952291 4.609532 4.763300 5.645404 2.515589 17 O 5.747264 6.428455 6.895253 7.224669 4.881995 18 H 6.413609 8.285357 9.153309 8.618698 7.747909 19 H 6.724048 8.147017 8.846860 8.685896 7.131217 20 H 6.724048 8.147017 8.846860 8.685896 7.131217 16 17 18 19 20 16 H 0.000000 17 O 2.484939 0.000000 18 H 5.835842 3.678981 0.000000 19 H 4.945356 2.610452 1.790151 0.000000 20 H 4.945356 2.610452 1.790151 1.775595 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591189 4.233506 0.000000 2 8 0 -1.406390 2.815505 0.000000 3 6 0 -0.131602 2.413681 0.000000 4 6 0 0.000000 0.924652 0.000000 5 6 0 1.284945 0.390508 0.000000 6 6 0 1.465650 -0.981921 0.000000 7 6 0 0.341639 -1.790383 0.000000 8 6 0 -0.946425 -1.285282 0.000000 9 6 0 -1.114055 0.090062 0.000000 10 1 0 -2.106726 0.517947 0.000000 11 1 0 -1.787656 -1.963090 0.000000 12 7 0 0.526083 -3.255829 0.000000 13 8 0 1.663248 -3.674908 0.000000 14 8 0 -0.471369 -3.944578 0.000000 15 1 0 2.448828 -1.429991 0.000000 16 1 0 2.130689 1.065400 0.000000 17 8 0 0.804102 3.166611 0.000000 18 1 0 -2.665454 4.390166 0.000000 19 1 0 -1.136389 4.670197 0.887798 20 1 0 -1.136389 4.670197 -0.887798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7693619 0.3654085 0.3234707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 750.9058196075 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.41D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124362/Gau-26524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000103 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.572021595 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003611 0.000000000 0.000101033 2 8 0.000068747 0.000000000 -0.000013173 3 6 -0.000148653 0.000000000 -0.000007655 4 6 -0.000037895 0.000000000 0.000011696 5 6 0.000009606 0.000000000 0.000014044 6 6 -0.000033776 0.000000000 0.000032446 7 6 0.000012610 0.000000000 -0.000391623 8 6 0.000017835 0.000000000 0.000028607 9 6 0.000003978 0.000000000 -0.000003171 10 1 0.000002253 0.000000000 0.000002704 11 1 -0.000013882 0.000000000 -0.000011811 12 7 -0.000026077 0.000000000 0.000131964 13 8 -0.000064409 0.000000000 0.000060335 14 8 0.000048870 0.000000000 0.000038034 15 1 -0.000003874 0.000000000 0.000008194 16 1 -0.000001788 0.000000000 0.000015500 17 8 0.000108660 0.000000000 -0.000017768 18 1 0.000005531 0.000000000 -0.000015245 19 1 0.000024327 0.000007043 0.000007945 20 1 0.000024327 -0.000007043 0.000007945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391623 RMS 0.000063273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228704 RMS 0.000041249 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.98D-06 DEPred=-3.58D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-03 DXNew= 5.0454D-01 1.3990D-02 Trust test= 1.11D+00 RLast= 4.66D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00630 0.00630 0.00842 0.01191 0.01368 Eigenvalues --- 0.01728 0.01813 0.02161 0.02205 0.02222 Eigenvalues --- 0.02247 0.02261 0.02269 0.02274 0.02421 Eigenvalues --- 0.10274 0.10638 0.15736 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16154 0.21472 Eigenvalues --- 0.22082 0.23012 0.24776 0.24915 0.25000 Eigenvalues --- 0.25000 0.25000 0.26832 0.28167 0.32400 Eigenvalues --- 0.34828 0.35007 0.35153 0.35485 0.36035 Eigenvalues --- 0.36162 0.36180 0.36512 0.42416 0.43189 Eigenvalues --- 0.44045 0.46722 0.47203 0.47889 0.49940 Eigenvalues --- 0.58284 0.89187 0.94912 1.00751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.62186401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03208 -0.02986 -0.00222 Iteration 1 RMS(Cart)= 0.00023802 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.77D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70229 -0.00011 -0.00002 -0.00032 -0.00034 2.70195 R2 2.05154 0.00001 0.00000 0.00003 0.00003 2.05156 R3 2.05774 0.00001 0.00000 0.00003 0.00003 2.05778 R4 2.05774 0.00001 0.00000 0.00003 0.00003 2.05778 R5 2.52584 -0.00010 -0.00002 -0.00023 -0.00026 2.52558 R6 2.82483 -0.00007 0.00006 -0.00011 -0.00005 2.82477 R7 2.26960 0.00010 0.00001 0.00010 0.00011 2.26971 R8 2.62964 0.00000 0.00001 -0.00001 0.00000 2.62963 R9 2.63050 -0.00003 0.00001 -0.00005 -0.00004 2.63045 R10 2.61590 -0.00006 0.00001 -0.00009 -0.00008 2.61582 R11 2.04472 -0.00001 -0.00001 -0.00003 -0.00003 2.04468 R12 2.61644 -0.00007 0.00001 -0.00014 -0.00014 2.61631 R13 2.04178 0.00000 -0.00001 0.00000 -0.00001 2.04178 R14 2.61455 -0.00005 0.00000 -0.00012 -0.00011 2.61443 R15 2.79114 0.00023 0.00009 0.00083 0.00092 2.79206 R16 2.61826 -0.00005 0.00002 -0.00008 -0.00006 2.61819 R17 2.04151 0.00000 -0.00001 0.00000 -0.00001 2.04150 R18 2.04272 -0.00001 -0.00001 -0.00003 -0.00003 2.04269 R19 2.29021 -0.00002 0.00000 -0.00005 -0.00005 2.29017 R20 2.29061 -0.00004 0.00000 -0.00007 -0.00008 2.29054 A1 1.84520 0.00002 0.00000 0.00017 0.00017 1.84537 A2 1.92165 -0.00002 0.00002 -0.00010 -0.00007 1.92157 A3 1.92165 -0.00002 0.00002 -0.00010 -0.00007 1.92157 A4 1.93416 0.00001 -0.00002 0.00003 0.00002 1.93418 A5 1.93416 0.00001 -0.00002 0.00003 0.00002 1.93418 A6 1.90652 0.00000 -0.00001 -0.00004 -0.00006 1.90647 A7 2.00574 -0.00006 0.00000 -0.00020 -0.00020 2.00554 A8 1.96430 -0.00004 -0.00001 -0.00016 -0.00016 1.96413 A9 2.15866 0.00006 0.00000 0.00025 0.00025 2.15891 A10 2.16022 -0.00002 0.00001 -0.00009 -0.00009 2.16014 A11 2.05291 -0.00003 0.00000 -0.00014 -0.00014 2.05277 A12 2.12560 -0.00001 0.00000 -0.00005 -0.00005 2.12555 A13 2.10468 0.00004 0.00000 0.00019 0.00019 2.10487 A14 2.09567 -0.00002 -0.00001 -0.00010 -0.00010 2.09557 A15 2.07412 0.00002 -0.00001 0.00007 0.00006 2.07418 A16 2.11339 0.00001 0.00001 0.00003 0.00004 2.11343 A17 2.06342 -0.00003 0.00001 -0.00015 -0.00014 2.06328 A18 2.12933 0.00002 0.00001 0.00009 0.00009 2.12942 A19 2.09044 0.00002 -0.00001 0.00006 0.00005 2.09049 A20 2.14434 0.00007 0.00000 0.00030 0.00030 2.14464 A21 2.06913 -0.00003 0.00000 -0.00012 -0.00013 2.06901 A22 2.06971 -0.00004 0.00000 -0.00017 -0.00017 2.06954 A23 2.06579 -0.00003 0.00000 -0.00013 -0.00013 2.06566 A24 2.08965 0.00002 -0.00001 0.00010 0.00010 2.08975 A25 2.12774 0.00000 0.00001 0.00003 0.00004 2.12778 A26 2.09247 -0.00003 0.00000 -0.00012 -0.00011 2.09235 A27 2.09166 0.00002 0.00000 0.00009 0.00009 2.09175 A28 2.09906 0.00001 0.00000 0.00002 0.00002 2.09908 A29 2.04909 0.00006 -0.00004 0.00022 0.00019 2.04927 A30 2.04992 0.00004 -0.00003 0.00014 0.00011 2.05003 A31 2.18418 -0.00011 0.00007 -0.00036 -0.00029 2.18389 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05156 0.00001 -0.00001 0.00009 0.00008 -1.05148 D3 1.05156 -0.00001 0.00001 -0.00009 -0.00008 1.05148 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.383303D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3366 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4948 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.201 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.392 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3843 -DE/DX = -0.0001 ! ! R11 R(5,16) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3846 -DE/DX = -0.0001 ! ! R13 R(6,15) 1.0805 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3836 -DE/DX = -0.0001 ! ! R15 R(7,12) 1.477 -DE/DX = 0.0002 ! ! R16 R(8,9) 1.3855 -DE/DX = -0.0001 ! ! R17 R(8,11) 1.0803 -DE/DX = 0.0 ! ! R18 R(9,10) 1.081 -DE/DX = 0.0 ! ! R19 R(12,13) 1.2119 -DE/DX = 0.0 ! ! R20 R(12,14) 1.2121 -DE/DX = 0.0 ! ! A1 A(2,1,18) 105.7221 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.1022 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.1022 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.8194 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.8194 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.2356 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9204 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 112.546 -DE/DX = 0.0 ! ! A9 A(2,3,17) 123.6823 -DE/DX = 0.0001 ! ! A10 A(4,3,17) 123.7717 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.6231 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.7878 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.5891 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.0733 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.8383 -DE/DX = 0.0 ! ! A16 A(6,5,16) 121.0885 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.2253 -DE/DX = 0.0 ! ! A18 A(5,6,15) 122.0014 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.7734 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.8617 -DE/DX = 0.0001 ! ! A21 A(6,7,12) 118.5525 -DE/DX = 0.0 ! ! A22 A(8,7,12) 118.5858 -DE/DX = 0.0 ! ! A23 A(7,8,9) 118.3612 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.7284 -DE/DX = 0.0 ! ! A25 A(9,8,11) 121.9104 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.8895 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.8432 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.2673 -DE/DX = 0.0 ! ! A29 A(7,12,13) 117.404 -DE/DX = 0.0001 ! ! A30 A(7,12,14) 117.4518 -DE/DX = 0.0 ! ! A31 A(13,12,14) 125.1442 -DE/DX = -0.0001 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.2499 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 60.2499 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) 180.0 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(15,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,12,14) 180.0 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D33 D(8,7,12,14) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009787 0.000000 0.017750 2 8 0 -0.006647 0.000000 1.447648 3 6 0 1.198970 0.000000 2.024738 4 6 0 1.119880 0.000000 3.517478 5 6 0 2.316947 0.000000 4.227001 6 6 0 2.302868 0.000000 5.611205 7 6 0 1.076340 0.000000 6.253577 8 6 0 -0.127899 0.000000 5.572369 9 6 0 -0.100465 0.000000 4.187118 10 1 0 -1.023104 0.000000 3.623897 11 1 0 -1.056084 0.000000 6.125149 12 7 0 1.052883 0.000000 7.730398 13 8 0 2.119818 0.000000 8.305219 14 8 0 -0.031510 0.000000 8.272043 15 1 0 3.213270 0.000000 6.193075 16 1 0 3.249190 0.000000 3.677743 17 8 0 2.231254 0.000000 1.410867 18 1 0 -1.031774 0.000000 -0.288414 19 1 0 0.521476 0.887798 -0.350648 20 1 0 0.521476 -0.887798 -0.350648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429993 0.000000 3 C 2.332843 1.336617 0.000000 4 C 3.671566 2.356535 1.494833 0.000000 5 C 4.800081 3.622691 2.469784 1.391543 0.000000 6 C 6.045242 4.761204 3.752510 2.404819 1.384275 7 C 6.326379 4.926440 4.230616 2.736446 2.376155 8 C 5.556325 4.126502 3.787647 2.404065 2.790571 9 C 4.170826 2.741076 2.522780 1.391998 2.417741 10 H 3.751154 2.401924 2.737686 2.145625 3.394065 11 H 6.199710 4.793780 4.679598 3.396288 3.870440 12 N 7.782865 6.371463 5.707529 4.213453 3.724466 13 O 8.551864 7.179703 6.347630 4.891048 4.082980 14 O 8.254396 6.824440 6.367331 4.891993 4.677351 15 H 6.956791 5.734714 4.629518 3.397220 2.160750 16 H 4.887666 3.946365 2.633596 2.135333 1.082018 17 O 2.622153 2.238203 1.201019 2.381798 2.817438 18 H 1.085627 2.016135 3.213548 4.372005 5.621646 19 H 1.088911 2.073878 2.624813 4.013561 4.996676 20 H 1.088911 2.073878 2.624813 4.013561 4.996676 6 7 8 9 10 6 C 0.000000 7 C 1.384562 0.000000 8 C 2.431077 1.383559 0.000000 9 C 2.793569 2.378050 1.385523 0.000000 10 H 3.874465 3.364949 2.144280 1.080963 0.000000 11 H 3.398043 2.136288 1.080321 2.160827 2.501470 12 N 2.460374 1.477007 2.459946 3.726263 4.601421 13 O 2.700226 2.301756 3.538460 4.678505 5.638505 14 O 3.539686 2.302507 2.701394 4.085507 4.752739 15 H 1.080465 2.137786 3.398335 3.873590 4.954548 16 H 2.152627 3.369896 3.872253 3.388164 4.272634 17 O 4.200949 4.978521 4.783691 3.625532 3.935524 18 H 6.776824 6.873267 5.930074 4.571403 3.912320 19 H 6.285319 6.686692 6.024285 4.665439 4.355562 20 H 6.285319 6.686692 6.024285 4.665439 4.355562 11 12 13 14 15 11 H 0.000000 12 N 2.650389 0.000000 13 O 3.852150 1.211929 0.000000 14 O 2.378846 1.212141 2.151583 0.000000 15 H 4.269894 2.651534 2.378401 3.853660 0.000000 16 H 4.952291 4.609532 4.763300 5.645404 2.515589 17 O 5.747264 6.428455 6.895253 7.224669 4.881995 18 H 6.413609 8.285357 9.153309 8.618698 7.747909 19 H 6.724048 8.147017 8.846860 8.685896 7.131217 20 H 6.724048 8.147017 8.846860 8.685896 7.131217 16 17 18 19 20 16 H 0.000000 17 O 2.484939 0.000000 18 H 5.835842 3.678981 0.000000 19 H 4.945356 2.610452 1.790151 0.000000 20 H 4.945356 2.610452 1.790151 1.775595 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591189 4.233506 0.000000 2 8 0 -1.406390 2.815505 0.000000 3 6 0 -0.131602 2.413681 0.000000 4 6 0 0.000000 0.924652 0.000000 5 6 0 1.284945 0.390508 0.000000 6 6 0 1.465650 -0.981921 0.000000 7 6 0 0.341639 -1.790383 0.000000 8 6 0 -0.946425 -1.285282 0.000000 9 6 0 -1.114055 0.090062 0.000000 10 1 0 -2.106726 0.517947 0.000000 11 1 0 -1.787656 -1.963090 0.000000 12 7 0 0.526083 -3.255829 0.000000 13 8 0 1.663248 -3.674908 0.000000 14 8 0 -0.471369 -3.944578 0.000000 15 1 0 2.448828 -1.429991 0.000000 16 1 0 2.130689 1.065400 0.000000 17 8 0 0.804102 3.166611 0.000000 18 1 0 -2.665454 4.390166 0.000000 19 1 0 -1.136389 4.670197 0.887798 20 1 0 -1.136389 4.670197 -0.887798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7693619 0.3654085 0.3234707 ********************************************************************** 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') (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') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (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 -- -19.69221 -19.67344 -19.67335 -19.63413 -15.01288 Alpha occ. eigenvalues -- -10.69570 -10.62506 -10.60680 -10.59160 -10.58519 Alpha occ. eigenvalues -- -10.58456 -10.58310 -10.58073 -1.38621 -1.26221 Alpha occ. eigenvalues -- -1.19969 -1.16659 -1.01967 -0.93598 -0.88966 Alpha occ. eigenvalues -- -0.85955 -0.80967 -0.73660 -0.71608 -0.67475 Alpha occ. eigenvalues -- -0.66971 -0.64139 -0.63793 -0.61984 -0.59129 Alpha occ. eigenvalues -- -0.58879 -0.55665 -0.55200 -0.53519 -0.52949 Alpha occ. eigenvalues -- -0.50278 -0.48433 -0.46975 -0.45716 -0.44249 Alpha occ. eigenvalues -- -0.40332 -0.39858 -0.39546 -0.39463 -0.38065 Alpha occ. eigenvalues -- -0.35257 -0.34776 Alpha virt. eigenvalues -- -0.07601 -0.01482 -0.00365 0.00106 0.01533 Alpha virt. eigenvalues -- 0.02185 0.03291 0.03469 0.04036 0.04487 Alpha virt. eigenvalues -- 0.05804 0.06558 0.07223 0.07590 0.07907 Alpha virt. eigenvalues -- 0.08294 0.09402 0.09998 0.10717 0.12337 Alpha virt. eigenvalues -- 0.12985 0.13568 0.13783 0.14502 0.14787 Alpha virt. eigenvalues -- 0.15238 0.15759 0.15884 0.16785 0.17943 Alpha virt. eigenvalues -- 0.18257 0.18360 0.19267 0.19974 0.20333 Alpha virt. eigenvalues -- 0.20919 0.21338 0.21787 0.22453 0.22893 Alpha virt. eigenvalues -- 0.23024 0.23520 0.23735 0.24248 0.24577 Alpha virt. eigenvalues -- 0.25087 0.25377 0.26331 0.27128 0.28814 Alpha virt. eigenvalues -- 0.29017 0.29323 0.29836 0.31005 0.31057 Alpha virt. eigenvalues -- 0.31587 0.32442 0.32642 0.32829 0.33707 Alpha virt. eigenvalues -- 0.34238 0.35348 0.35898 0.36352 0.38103 Alpha virt. eigenvalues -- 0.40188 0.41687 0.41953 0.43603 0.44518 Alpha virt. eigenvalues -- 0.44671 0.46205 0.49008 0.49696 0.50304 Alpha virt. eigenvalues -- 0.50336 0.51050 0.53045 0.53057 0.53681 Alpha virt. eigenvalues -- 0.54194 0.56484 0.57149 0.57240 0.58267 Alpha virt. eigenvalues -- 0.59404 0.60446 0.61167 0.62318 0.62707 Alpha virt. eigenvalues -- 0.63778 0.64856 0.64969 0.65025 0.67085 Alpha virt. eigenvalues -- 0.68937 0.69186 0.69780 0.69986 0.71522 Alpha virt. eigenvalues -- 0.72335 0.72497 0.74934 0.75096 0.76783 Alpha virt. eigenvalues -- 0.77217 0.77957 0.81593 0.82177 0.82384 Alpha virt. eigenvalues -- 0.84090 0.84537 0.84953 0.85363 0.85581 Alpha virt. eigenvalues -- 0.86626 0.88429 0.89023 0.90978 0.92416 Alpha virt. eigenvalues -- 0.93752 0.94362 0.94389 0.99333 1.01551 Alpha virt. eigenvalues -- 1.03973 1.04088 1.05070 1.06428 1.07605 Alpha virt. eigenvalues -- 1.09956 1.10296 1.11360 1.11834 1.14056 Alpha virt. eigenvalues -- 1.14976 1.15567 1.15738 1.17687 1.18746 Alpha virt. eigenvalues -- 1.19225 1.20204 1.20641 1.21549 1.22944 Alpha virt. eigenvalues -- 1.23344 1.25469 1.26787 1.26876 1.27766 Alpha virt. eigenvalues -- 1.30032 1.30472 1.31918 1.34000 1.34846 Alpha virt. eigenvalues -- 1.35411 1.35899 1.38594 1.38813 1.39564 Alpha virt. eigenvalues -- 1.45547 1.46369 1.47963 1.51667 1.53896 Alpha virt. eigenvalues -- 1.55091 1.56684 1.57526 1.58320 1.59068 Alpha virt. eigenvalues -- 1.61204 1.63827 1.64677 1.67380 1.68860 Alpha virt. eigenvalues -- 1.69447 1.71032 1.74074 1.77345 1.79110 Alpha virt. eigenvalues -- 1.79363 1.80045 1.80608 1.83570 1.84219 Alpha virt. eigenvalues -- 1.86317 1.90605 1.91131 1.91176 1.92904 Alpha virt. eigenvalues -- 1.94325 1.97244 1.99619 2.02053 2.03484 Alpha virt. eigenvalues -- 2.08217 2.10006 2.17618 2.18543 2.19232 Alpha virt. eigenvalues -- 2.21738 2.23488 2.27185 2.31852 2.32127 Alpha virt. eigenvalues -- 2.34639 2.36399 2.39528 2.39640 2.46925 Alpha virt. eigenvalues -- 2.52808 2.55971 2.58213 2.59081 2.62971 Alpha virt. eigenvalues -- 2.64852 2.66357 2.68118 2.69469 2.72046 Alpha virt. eigenvalues -- 2.73238 2.75537 2.77331 2.78808 2.81297 Alpha virt. eigenvalues -- 2.81486 2.83983 2.86541 2.86969 2.91070 Alpha virt. eigenvalues -- 2.93569 2.98685 3.02616 3.04540 3.07941 Alpha virt. eigenvalues -- 3.09091 3.11716 3.12001 3.13765 3.14601 Alpha virt. eigenvalues -- 3.17824 3.20103 3.20344 3.26111 3.26618 Alpha virt. eigenvalues -- 3.27677 3.29108 3.30690 3.34836 3.36143 Alpha virt. eigenvalues -- 3.38311 3.41247 3.42277 3.45567 3.46494 Alpha virt. eigenvalues -- 3.48016 3.49176 3.51463 3.51550 3.55813 Alpha virt. eigenvalues -- 3.57450 3.57513 3.58435 3.59501 3.59593 Alpha virt. eigenvalues -- 3.60746 3.64142 3.65909 3.66578 3.70250 Alpha virt. eigenvalues -- 3.74614 3.79440 3.81197 3.86053 3.87133 Alpha virt. eigenvalues -- 3.88931 3.89629 3.90963 3.95477 3.98076 Alpha virt. eigenvalues -- 3.99513 4.00030 4.05238 4.07847 4.14292 Alpha virt. eigenvalues -- 4.16948 4.19210 4.26499 4.31537 4.48682 Alpha virt. eigenvalues -- 4.55899 4.62833 4.69698 4.80305 4.81447 Alpha virt. eigenvalues -- 4.83092 4.83410 5.08084 5.09280 5.10039 Alpha virt. eigenvalues -- 5.11986 5.13201 5.15884 5.16626 5.29628 Alpha virt. eigenvalues -- 5.43223 5.53889 5.54387 5.56959 5.92685 Alpha virt. eigenvalues -- 6.09276 6.21325 6.43798 6.72966 6.74643 Alpha virt. eigenvalues -- 6.76543 6.81956 6.85066 6.90042 6.91372 Alpha virt. eigenvalues -- 6.91646 6.94955 6.99275 7.04010 7.04799 Alpha virt. eigenvalues -- 7.09197 7.15742 7.20576 7.24094 7.26294 Alpha virt. eigenvalues -- 7.28417 7.42287 7.48375 23.77201 24.03700 Alpha virt. eigenvalues -- 24.07635 24.11356 24.12590 24.22529 24.23760 Alpha virt. eigenvalues -- 24.28842 35.64823 50.05532 50.09141 50.15915 Alpha virt. eigenvalues -- 50.18412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060135 0.155545 0.132585 -0.270457 0.061273 -0.013891 2 O 0.155545 8.337720 -0.009835 -0.055357 -0.050022 -0.023861 3 C 0.132585 -0.009835 8.852623 -3.313306 0.885718 -0.288112 4 C -0.270457 -0.055357 -3.313306 12.170238 -0.855075 0.076656 5 C 0.061273 -0.050022 0.885718 -0.855075 13.342732 -2.042891 6 C -0.013891 -0.023861 -0.288112 0.076656 -2.042891 12.518881 7 C -0.007708 0.024782 -0.722598 -2.163434 -1.171919 -0.210680 8 C -0.038573 0.069339 -0.081925 -0.431514 -1.803815 -2.017957 9 C -0.064989 0.063437 -0.415062 0.243758 -2.291062 -2.581121 10 H 0.001232 0.006213 0.022651 -0.021079 -0.001133 0.003054 11 H 0.000011 0.000109 0.005240 -0.000504 -0.007397 0.019569 12 N -0.000066 0.000050 -0.003954 -0.067007 0.023044 -0.046469 13 O 0.000000 0.000027 0.009049 0.083948 0.047757 0.383278 14 O 0.000009 -0.000024 0.010206 0.077045 0.036102 -0.040530 15 H 0.000039 0.000045 0.009691 0.003185 -0.077883 0.406753 16 H 0.000506 0.001028 0.010491 -0.010746 0.395758 -0.059543 17 O -0.030587 -0.091457 0.376686 -0.129225 0.017025 0.070689 18 H 0.393350 -0.059117 0.007486 0.030861 0.004742 0.001145 19 H 0.429873 -0.037949 -0.003351 0.003842 -0.005570 -0.001400 20 H 0.429873 -0.037949 -0.003351 0.003842 -0.005570 -0.001400 7 8 9 10 11 12 1 C -0.007708 -0.038573 -0.064989 0.001232 0.000011 -0.000066 2 O 0.024782 0.069339 0.063437 0.006213 0.000109 0.000050 3 C -0.722598 -0.081925 -0.415062 0.022651 0.005240 -0.003954 4 C -2.163434 -0.431514 0.243758 -0.021079 -0.000504 -0.067007 5 C -1.171919 -1.803815 -2.291062 -0.001133 -0.007397 0.023044 6 C -0.210680 -2.017957 -2.581121 0.003054 0.019569 -0.046469 7 C 12.443706 0.020951 -1.241732 -0.005573 0.007621 -0.048442 8 C 0.020951 14.052235 -4.359520 -0.013807 0.403841 -0.084308 9 C -1.241732 -4.359520 16.756192 0.362408 -0.069088 0.072402 10 H -0.005573 -0.013807 0.362408 0.485942 -0.003105 -0.000272 11 H 0.007621 0.403841 -0.069088 -0.003105 0.473148 -0.009801 12 N -0.048442 -0.084308 0.072402 -0.000272 -0.009801 6.344070 13 O -0.572890 -0.010169 0.018558 0.000015 0.000500 0.425665 14 O -0.580728 0.377438 0.079788 0.000170 0.002197 0.429710 15 H 0.000158 0.021361 -0.004021 0.000043 -0.000154 -0.010044 16 H 0.004859 -0.007951 0.015818 -0.000220 0.000050 -0.000248 17 O 0.003630 0.053571 -0.082554 0.000603 -0.000020 -0.000005 18 H -0.000276 0.001878 -0.009598 0.000110 0.000000 0.000000 19 H 0.000328 -0.002486 0.004193 -0.000048 0.000000 0.000000 20 H 0.000328 -0.002486 0.004193 -0.000048 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000009 0.000039 0.000506 -0.030587 0.393350 2 O 0.000027 -0.000024 0.000045 0.001028 -0.091457 -0.059117 3 C 0.009049 0.010206 0.009691 0.010491 0.376686 0.007486 4 C 0.083948 0.077045 0.003185 -0.010746 -0.129225 0.030861 5 C 0.047757 0.036102 -0.077883 0.395758 0.017025 0.004742 6 C 0.383278 -0.040530 0.406753 -0.059543 0.070689 0.001145 7 C -0.572890 -0.580728 0.000158 0.004859 0.003630 -0.000276 8 C -0.010169 0.377438 0.021361 -0.007951 0.053571 0.001878 9 C 0.018558 0.079788 -0.004021 0.015818 -0.082554 -0.009598 10 H 0.000015 0.000170 0.000043 -0.000220 0.000603 0.000110 11 H 0.000500 0.002197 -0.000154 0.000050 -0.000020 0.000000 12 N 0.425665 0.429710 -0.010044 -0.000248 -0.000005 0.000000 13 O 7.783476 -0.048407 0.001871 0.000168 -0.000011 0.000000 14 O -0.048407 7.781188 0.000435 0.000020 0.000010 0.000000 15 H 0.001871 0.000435 0.471616 -0.002771 -0.000008 0.000000 16 H 0.000168 0.000020 -0.002771 0.475005 0.005876 -0.000002 17 O -0.000011 0.000010 -0.000008 0.005876 8.277294 0.003989 18 H 0.000000 0.000000 0.000000 -0.000002 0.003989 0.510421 19 H 0.000000 0.000000 0.000000 0.000008 -0.008150 -0.023751 20 H 0.000000 0.000000 0.000000 0.000008 -0.008150 -0.023751 19 20 1 C 0.429873 0.429873 2 O -0.037949 -0.037949 3 C -0.003351 -0.003351 4 C 0.003842 0.003842 5 C -0.005570 -0.005570 6 C -0.001400 -0.001400 7 C 0.000328 0.000328 8 C -0.002486 -0.002486 9 C 0.004193 0.004193 10 H -0.000048 -0.000048 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 O 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000008 0.000008 17 O -0.008150 -0.008150 18 H -0.023751 -0.023751 19 H 0.502744 -0.031407 20 H -0.031407 0.502744 Mulliken charges: 1 1 C -0.238161 2 O -0.292724 3 C 0.519068 4 C 0.624330 5 C -0.501814 6 C -0.152170 7 C 0.219617 8 C -0.146103 9 C -0.501999 10 H 0.162844 11 H 0.177782 12 N -0.024328 13 O -0.122834 14 O -0.124629 15 H 0.179684 16 H 0.171884 17 O -0.459208 18 H 0.162513 19 H 0.173124 20 H 0.173124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270600 2 O -0.292724 3 C 0.519068 4 C 0.624330 5 C -0.329930 6 C 0.027514 7 C 0.219617 8 C 0.031679 9 C -0.339155 12 N -0.024328 13 O -0.122834 14 O -0.124629 17 O -0.459208 Electronic spatial extent (au): = 3143.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2512 Y= 3.9263 Z= 0.0000 Tot= 4.5259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0584 YY= -87.9926 ZZ= -74.3863 XY= -5.7159 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4207 YY= -10.5135 ZZ= 3.0928 XY= -5.7159 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8131 YYY= 124.5874 ZZZ= 0.0000 XYY= -52.6144 XXY= 10.8847 XXZ= 0.0000 XZZ= 0.3681 YZZ= -0.9039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.3588 YYYY= -3407.1748 ZZZZ= -80.7803 XXXY= 271.4114 XXXZ= 0.0000 YYYX= 154.5441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -646.9781 XXZZ= -127.3093 YYZZ= -523.8869 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 90.5711 N-N= 7.509058196075D+02 E-N=-3.056335748566D+03 KE= 6.623674591075D+02 Symmetry A' KE= 6.370653843664D+02 Symmetry A" KE= 2.530207474115D+01 B after Tr= 0.014341 0.000000 0.003549 Rot= 1.000000 0.000000 0.000620 0.000000 Ang= 0.07 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 N,7,B11,6,A10,5,D9,0 O,12,B12,7,A11,6,D10,0 O,12,B13,7,A12,6,D11,0 H,6,B14,7,A13,8,D12,0 H,5,B15,6,A14,7,D13,0 O,3,B16,4,A15,5,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.42999284 B2=1.33661717 B3=1.49483328 B4=1.39154349 B5=1.38427516 B6=1.38456193 B7=1.38355898 B8=1.39199849 B9=1.08096337 B10=1.08032095 B11=1.47700711 B12=1.21192853 B13=1.21214105 B14=1.08046507 B15=1.08201792 B16=1.20101929 B17=1.08562696 B18=1.08891089 B19=1.08891089 A1=114.92042723 A2=112.54603011 A3=117.62311634 A4=120.07325104 A5=118.22525218 A6=122.86174929 A7=120.58906651 A8=119.84324719 A9=121.91043591 A10=118.55250016 A11=117.40399991 A12=117.45177724 A13=119.7733885 A14=121.08847363 A15=123.7717001 A16=105.72208206 A17=110.10222145 A18=110.10222145 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=180. D14=0. D15=180. D16=-60.24986906 D17=60.24986906 1\1\GINC-COMPUTE-0-6\FOpt\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\16 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. p- nitromethyl benzoate\\0,1\C,0.0042856132,0.,0.0189749765\O,-0.01214870 56,0.,1.4488733818\C,1.1934685479,0.,2.0259630543\C,1.1143781569,0.,3. 518702563\C,2.3114451597,0.,4.2282262653\C,2.2973659801,0.,5.612429825 2\C,1.0708383726,0.,6.254801819\C,-0.1334005757,0.,5.5735940559\C,-0.1 059665604,0.,4.1883431813\H,-1.0286057763,0.,3.6251214806\H,-1.0615857 612,0.,6.1263739612\N,1.0473807556,0.,7.7316226401\O,2.1143159414,0.,8 .306444415\O,-0.037011284,0.,8.2732681225\H,3.2077677419,0.,6.19430042 37\H,3.2436885205,0.,3.678967593\O,2.2257521161,0.,1.4120917616\H,-1.0 372753648,0.,-0.287189387\H,0.5159740989,0.887797636,-0.3494231608\H,0 .5159740989,-0.887797636,-0.3494231608\\Version=EM64L-G09RevD.01\State =1-A'\HF=-664.5720216\RMSD=4.183e-09\RMSF=6.327e-05\Dipole=-0.6596842, 0.,-1.6539065\Quadrupole=4.0702038,2.2994132,-6.369617,0.,5.9379175,0. \PG=CS [SG(C8H5N1O4),X(H2)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 1 hours 16 minutes 12.2 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:06:08 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "/scratch/webmo-13362/124362/Gau-26524.chk" -------------------------- 11. p-nitromethyl benzoate -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0097873869,0.,0.0177500379 O,0,-0.0066469319,0.,1.4476484432 C,0,1.1989703216,0.,2.0247381157 C,0,1.1198799306,0.,3.5174776244 C,0,2.3169469335,0.,4.2270013267 C,0,2.3028677539,0.,5.6112048866 C,0,1.0763401463,0.,6.2535768804 C,0,-0.127898802,0.,5.5723691173 C,0,-0.1004647867,0.,4.1871182427 H,0,-1.0231040026,0.,3.623896542 H,0,-1.0560839875,0.,6.1251490226 N,0,1.0528825293,0.,7.7303977015 O,0,2.1198177151,0.,8.3052194764 O,0,-0.0315095103,0.,8.2720431839 H,0,3.2132695156,0.,6.1930754851 H,0,3.2491902942,0.,3.6777426544 O,0,2.2312538898,0.,1.410866823 H,0,-1.0317735911,0.,-0.2884143256 H,0,0.5214758726,0.887797636,-0.3506480994 H,0,0.5214758726,-0.887797636,-0.3506480994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3366 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4948 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.201 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3915 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.392 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3843 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.082 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3846 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0805 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3836 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.477 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3855 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.081 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.2119 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.2121 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 105.7221 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.1022 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.1022 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 110.8194 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 110.8194 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.2356 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9204 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.546 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 123.6823 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 123.7717 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.6231 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.7878 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.5891 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.0733 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 118.8383 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 121.0885 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.2253 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 122.0014 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.7734 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.8617 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 118.5525 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 118.5858 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 118.3612 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.7284 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 121.9104 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.8895 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.8432 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.2673 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 117.404 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 117.4518 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 125.1442 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -60.2499 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 60.2499 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,17) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(17,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(17,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,16) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,16) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) 180.0 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,14) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009787 0.000000 0.017750 2 8 0 -0.006647 0.000000 1.447648 3 6 0 1.198970 0.000000 2.024738 4 6 0 1.119880 0.000000 3.517478 5 6 0 2.316947 0.000000 4.227001 6 6 0 2.302868 0.000000 5.611205 7 6 0 1.076340 0.000000 6.253577 8 6 0 -0.127899 0.000000 5.572369 9 6 0 -0.100465 0.000000 4.187118 10 1 0 -1.023104 0.000000 3.623897 11 1 0 -1.056084 0.000000 6.125149 12 7 0 1.052883 0.000000 7.730398 13 8 0 2.119818 0.000000 8.305219 14 8 0 -0.031510 0.000000 8.272043 15 1 0 3.213270 0.000000 6.193075 16 1 0 3.249190 0.000000 3.677743 17 8 0 2.231254 0.000000 1.410867 18 1 0 -1.031774 0.000000 -0.288414 19 1 0 0.521476 0.887798 -0.350648 20 1 0 0.521476 -0.887798 -0.350648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429993 0.000000 3 C 2.332843 1.336617 0.000000 4 C 3.671566 2.356535 1.494833 0.000000 5 C 4.800081 3.622691 2.469784 1.391543 0.000000 6 C 6.045242 4.761204 3.752510 2.404819 1.384275 7 C 6.326379 4.926440 4.230616 2.736446 2.376155 8 C 5.556325 4.126502 3.787647 2.404065 2.790571 9 C 4.170826 2.741076 2.522780 1.391998 2.417741 10 H 3.751154 2.401924 2.737686 2.145625 3.394065 11 H 6.199710 4.793780 4.679598 3.396288 3.870440 12 N 7.782865 6.371463 5.707529 4.213453 3.724466 13 O 8.551864 7.179703 6.347630 4.891048 4.082980 14 O 8.254396 6.824440 6.367331 4.891993 4.677351 15 H 6.956791 5.734714 4.629518 3.397220 2.160750 16 H 4.887666 3.946365 2.633596 2.135333 1.082018 17 O 2.622153 2.238203 1.201019 2.381798 2.817438 18 H 1.085627 2.016135 3.213548 4.372005 5.621646 19 H 1.088911 2.073878 2.624813 4.013561 4.996676 20 H 1.088911 2.073878 2.624813 4.013561 4.996676 6 7 8 9 10 6 C 0.000000 7 C 1.384562 0.000000 8 C 2.431077 1.383559 0.000000 9 C 2.793569 2.378050 1.385523 0.000000 10 H 3.874465 3.364949 2.144280 1.080963 0.000000 11 H 3.398043 2.136288 1.080321 2.160827 2.501470 12 N 2.460374 1.477007 2.459946 3.726263 4.601421 13 O 2.700226 2.301756 3.538460 4.678505 5.638505 14 O 3.539686 2.302507 2.701394 4.085507 4.752739 15 H 1.080465 2.137786 3.398335 3.873590 4.954548 16 H 2.152627 3.369896 3.872253 3.388164 4.272634 17 O 4.200949 4.978521 4.783691 3.625532 3.935524 18 H 6.776824 6.873267 5.930074 4.571403 3.912320 19 H 6.285319 6.686692 6.024285 4.665439 4.355562 20 H 6.285319 6.686692 6.024285 4.665439 4.355562 11 12 13 14 15 11 H 0.000000 12 N 2.650389 0.000000 13 O 3.852150 1.211929 0.000000 14 O 2.378846 1.212141 2.151583 0.000000 15 H 4.269894 2.651534 2.378401 3.853660 0.000000 16 H 4.952291 4.609532 4.763300 5.645404 2.515589 17 O 5.747264 6.428455 6.895253 7.224669 4.881995 18 H 6.413609 8.285357 9.153309 8.618698 7.747909 19 H 6.724048 8.147017 8.846860 8.685896 7.131217 20 H 6.724048 8.147017 8.846860 8.685896 7.131217 16 17 18 19 20 16 H 0.000000 17 O 2.484939 0.000000 18 H 5.835842 3.678981 0.000000 19 H 4.945356 2.610452 1.790151 0.000000 20 H 4.945356 2.610452 1.790151 1.775595 0.000000 Stoichiometry C8H7NO4 Framework group CS[SG(C8H5NO4),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591189 4.233506 0.000000 2 8 0 -1.406390 2.815505 0.000000 3 6 0 -0.131602 2.413681 0.000000 4 6 0 0.000000 0.924652 0.000000 5 6 0 1.284945 0.390508 0.000000 6 6 0 1.465650 -0.981921 0.000000 7 6 0 0.341639 -1.790383 0.000000 8 6 0 -0.946425 -1.285282 0.000000 9 6 0 -1.114055 0.090062 0.000000 10 1 0 -2.106726 0.517947 0.000000 11 1 0 -1.787656 -1.963090 0.000000 12 7 0 0.526083 -3.255829 0.000000 13 8 0 1.663248 -3.674908 0.000000 14 8 0 -0.471369 -3.944578 0.000000 15 1 0 2.448828 -1.429991 0.000000 16 1 0 2.130689 1.065400 0.000000 17 8 0 0.804102 3.166611 0.000000 18 1 0 -2.665454 4.390166 0.000000 19 1 0 -1.136389 4.670197 0.887798 20 1 0 -1.136389 4.670197 -0.887798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7693619 0.3654085 0.3234707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 304 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 278 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 750.9058196075 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 393 RedAO= T EigKep= 1.41D-06 NBF= 278 115 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 278 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/124362/Gau-26524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.572021595 A.U. after 2 cycles NFock= 2 Conv=0.20D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 393 NOA= 47 NOB= 47 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.19435226D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.71D-14 1.67D-09 XBig12= 9.97D+01 6.77D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.71D-14 1.67D-09 XBig12= 2.77D+01 1.19D+00. 60 vectors produced by pass 2 Test12= 2.71D-14 1.67D-09 XBig12= 6.32D-01 1.71D-01. 60 vectors produced by pass 3 Test12= 2.71D-14 1.67D-09 XBig12= 8.01D-03 1.41D-02. 60 vectors produced by pass 4 Test12= 2.71D-14 1.67D-09 XBig12= 6.79D-05 9.18D-04. 60 vectors produced by pass 5 Test12= 2.71D-14 1.67D-09 XBig12= 4.62D-07 8.96D-05. 55 vectors produced by pass 6 Test12= 2.71D-14 1.67D-09 XBig12= 2.00D-09 6.82D-06. 30 vectors produced by pass 7 Test12= 2.71D-14 1.67D-09 XBig12= 1.39D-11 1.04D-06. 22 vectors produced by pass 8 Test12= 2.71D-14 1.67D-09 XBig12= 6.42D-13 1.10D-07. 22 vectors produced by pass 9 Test12= 2.71D-14 1.67D-09 XBig12= 9.77D-14 3.92D-08. 15 vectors produced by pass 10 Test12= 2.71D-14 1.67D-09 XBig12= 3.42D-15 9.29D-09. 14 vectors produced by pass 11 Test12= 2.71D-14 1.67D-09 XBig12= 1.73D-15 4.65D-09. 14 vectors produced by pass 12 Test12= 2.71D-14 1.67D-09 XBig12= 1.02D-14 1.21D-08. 14 vectors produced by pass 13 Test12= 2.71D-14 1.67D-09 XBig12= 1.43D-14 1.24D-08. 13 vectors produced by pass 14 Test12= 2.71D-14 1.67D-09 XBig12= 1.33D-14 1.39D-08. 13 vectors produced by pass 15 Test12= 2.71D-14 1.67D-09 XBig12= 1.44D-14 1.52D-08. 7 vectors produced by pass 16 Test12= 2.71D-14 1.67D-09 XBig12= 5.01D-15 6.31D-09. 7 vectors produced by pass 17 Test12= 2.71D-14 1.67D-09 XBig12= 1.30D-14 1.19D-08. 6 vectors produced by pass 18 Test12= 2.71D-14 1.67D-09 XBig12= 7.79D-15 8.15D-09. 6 vectors produced by pass 19 Test12= 2.71D-14 1.67D-09 XBig12= 9.16D-15 9.84D-09. 6 vectors produced by pass 20 Test12= 2.71D-14 1.67D-09 XBig12= 9.25D-15 8.71D-09. 2 vectors produced by pass 21 Test12= 2.71D-14 1.67D-09 XBig12= 1.60D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 606 with 60 vectors. Isotropic polarizability for W= 0.000000 115.18 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') (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') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (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 -- -19.69221 -19.67344 -19.67335 -19.63413 -15.01288 Alpha occ. eigenvalues -- -10.69570 -10.62506 -10.60680 -10.59160 -10.58519 Alpha occ. eigenvalues -- -10.58456 -10.58310 -10.58073 -1.38621 -1.26221 Alpha occ. eigenvalues -- -1.19969 -1.16659 -1.01967 -0.93598 -0.88966 Alpha occ. eigenvalues -- -0.85955 -0.80967 -0.73660 -0.71608 -0.67475 Alpha occ. eigenvalues -- -0.66971 -0.64139 -0.63793 -0.61984 -0.59129 Alpha occ. eigenvalues -- -0.58879 -0.55665 -0.55200 -0.53519 -0.52949 Alpha occ. eigenvalues -- -0.50278 -0.48433 -0.46975 -0.45716 -0.44249 Alpha occ. eigenvalues -- -0.40332 -0.39858 -0.39546 -0.39463 -0.38065 Alpha occ. eigenvalues -- -0.35257 -0.34776 Alpha virt. eigenvalues -- -0.07601 -0.01482 -0.00365 0.00106 0.01533 Alpha virt. eigenvalues -- 0.02185 0.03291 0.03469 0.04036 0.04487 Alpha virt. eigenvalues -- 0.05804 0.06558 0.07223 0.07590 0.07907 Alpha virt. eigenvalues -- 0.08294 0.09402 0.09998 0.10717 0.12337 Alpha virt. eigenvalues -- 0.12985 0.13568 0.13783 0.14502 0.14787 Alpha virt. eigenvalues -- 0.15238 0.15759 0.15884 0.16785 0.17943 Alpha virt. eigenvalues -- 0.18257 0.18360 0.19267 0.19974 0.20333 Alpha virt. eigenvalues -- 0.20919 0.21338 0.21787 0.22453 0.22893 Alpha virt. eigenvalues -- 0.23024 0.23520 0.23735 0.24248 0.24577 Alpha virt. eigenvalues -- 0.25087 0.25377 0.26331 0.27128 0.28814 Alpha virt. eigenvalues -- 0.29017 0.29323 0.29836 0.31005 0.31057 Alpha virt. eigenvalues -- 0.31587 0.32442 0.32642 0.32829 0.33707 Alpha virt. eigenvalues -- 0.34238 0.35348 0.35898 0.36352 0.38103 Alpha virt. eigenvalues -- 0.40188 0.41687 0.41953 0.43603 0.44518 Alpha virt. eigenvalues -- 0.44671 0.46205 0.49008 0.49696 0.50304 Alpha virt. eigenvalues -- 0.50336 0.51050 0.53045 0.53057 0.53681 Alpha virt. eigenvalues -- 0.54194 0.56484 0.57149 0.57240 0.58267 Alpha virt. eigenvalues -- 0.59404 0.60446 0.61167 0.62318 0.62707 Alpha virt. eigenvalues -- 0.63778 0.64856 0.64969 0.65025 0.67085 Alpha virt. eigenvalues -- 0.68937 0.69186 0.69780 0.69986 0.71522 Alpha virt. eigenvalues -- 0.72335 0.72497 0.74934 0.75096 0.76783 Alpha virt. eigenvalues -- 0.77217 0.77957 0.81593 0.82177 0.82384 Alpha virt. eigenvalues -- 0.84090 0.84537 0.84953 0.85363 0.85581 Alpha virt. eigenvalues -- 0.86626 0.88429 0.89023 0.90978 0.92416 Alpha virt. eigenvalues -- 0.93752 0.94362 0.94389 0.99333 1.01551 Alpha virt. eigenvalues -- 1.03973 1.04088 1.05070 1.06428 1.07605 Alpha virt. eigenvalues -- 1.09956 1.10296 1.11360 1.11834 1.14056 Alpha virt. eigenvalues -- 1.14976 1.15567 1.15738 1.17687 1.18746 Alpha virt. eigenvalues -- 1.19225 1.20204 1.20641 1.21549 1.22944 Alpha virt. eigenvalues -- 1.23344 1.25469 1.26787 1.26876 1.27766 Alpha virt. eigenvalues -- 1.30032 1.30472 1.31918 1.34000 1.34846 Alpha virt. eigenvalues -- 1.35411 1.35899 1.38594 1.38813 1.39564 Alpha virt. eigenvalues -- 1.45547 1.46369 1.47963 1.51667 1.53896 Alpha virt. eigenvalues -- 1.55091 1.56684 1.57526 1.58320 1.59068 Alpha virt. eigenvalues -- 1.61204 1.63827 1.64677 1.67380 1.68860 Alpha virt. eigenvalues -- 1.69447 1.71032 1.74074 1.77345 1.79110 Alpha virt. eigenvalues -- 1.79363 1.80045 1.80608 1.83570 1.84219 Alpha virt. eigenvalues -- 1.86317 1.90605 1.91131 1.91176 1.92904 Alpha virt. eigenvalues -- 1.94325 1.97244 1.99619 2.02053 2.03484 Alpha virt. eigenvalues -- 2.08217 2.10006 2.17618 2.18543 2.19232 Alpha virt. eigenvalues -- 2.21738 2.23488 2.27185 2.31852 2.32127 Alpha virt. eigenvalues -- 2.34639 2.36399 2.39528 2.39640 2.46925 Alpha virt. eigenvalues -- 2.52808 2.55971 2.58213 2.59081 2.62971 Alpha virt. eigenvalues -- 2.64852 2.66357 2.68118 2.69469 2.72046 Alpha virt. eigenvalues -- 2.73238 2.75537 2.77331 2.78808 2.81297 Alpha virt. eigenvalues -- 2.81486 2.83983 2.86541 2.86969 2.91070 Alpha virt. eigenvalues -- 2.93569 2.98685 3.02616 3.04540 3.07941 Alpha virt. eigenvalues -- 3.09091 3.11716 3.12001 3.13765 3.14601 Alpha virt. eigenvalues -- 3.17824 3.20103 3.20344 3.26111 3.26618 Alpha virt. eigenvalues -- 3.27677 3.29108 3.30690 3.34836 3.36143 Alpha virt. eigenvalues -- 3.38311 3.41247 3.42277 3.45567 3.46494 Alpha virt. eigenvalues -- 3.48016 3.49176 3.51463 3.51550 3.55813 Alpha virt. eigenvalues -- 3.57450 3.57513 3.58435 3.59501 3.59593 Alpha virt. eigenvalues -- 3.60746 3.64142 3.65909 3.66578 3.70250 Alpha virt. eigenvalues -- 3.74614 3.79440 3.81197 3.86053 3.87133 Alpha virt. eigenvalues -- 3.88931 3.89629 3.90963 3.95477 3.98076 Alpha virt. eigenvalues -- 3.99513 4.00030 4.05238 4.07847 4.14292 Alpha virt. eigenvalues -- 4.16948 4.19210 4.26499 4.31537 4.48682 Alpha virt. eigenvalues -- 4.55899 4.62833 4.69698 4.80305 4.81447 Alpha virt. eigenvalues -- 4.83092 4.83410 5.08084 5.09280 5.10039 Alpha virt. eigenvalues -- 5.11986 5.13201 5.15884 5.16626 5.29628 Alpha virt. eigenvalues -- 5.43223 5.53889 5.54387 5.56959 5.92685 Alpha virt. eigenvalues -- 6.09276 6.21325 6.43798 6.72966 6.74643 Alpha virt. eigenvalues -- 6.76543 6.81956 6.85066 6.90042 6.91372 Alpha virt. eigenvalues -- 6.91646 6.94955 6.99275 7.04010 7.04799 Alpha virt. eigenvalues -- 7.09197 7.15742 7.20576 7.24094 7.26294 Alpha virt. eigenvalues -- 7.28417 7.42287 7.48375 23.77201 24.03700 Alpha virt. eigenvalues -- 24.07635 24.11356 24.12590 24.22529 24.23760 Alpha virt. eigenvalues -- 24.28842 35.64823 50.05532 50.09141 50.15915 Alpha virt. eigenvalues -- 50.18412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060135 0.155545 0.132585 -0.270457 0.061273 -0.013891 2 O 0.155545 8.337720 -0.009835 -0.055357 -0.050023 -0.023861 3 C 0.132585 -0.009835 8.852621 -3.313304 0.885715 -0.288111 4 C -0.270457 -0.055357 -3.313304 12.170235 -0.855072 0.076654 5 C 0.061273 -0.050023 0.885715 -0.855072 13.342736 -2.042892 6 C -0.013891 -0.023861 -0.288111 0.076654 -2.042892 12.518880 7 C -0.007708 0.024782 -0.722598 -2.163433 -1.171919 -0.210680 8 C -0.038573 0.069340 -0.081927 -0.431514 -1.803811 -2.017959 9 C -0.064989 0.063437 -0.415058 0.243756 -2.291068 -2.581116 10 H 0.001232 0.006213 0.022651 -0.021079 -0.001133 0.003054 11 H 0.000011 0.000109 0.005240 -0.000505 -0.007397 0.019569 12 N -0.000066 0.000050 -0.003954 -0.067007 0.023044 -0.046469 13 O 0.000000 0.000027 0.009048 0.083948 0.047757 0.383278 14 O 0.000009 -0.000024 0.010206 0.077045 0.036102 -0.040530 15 H 0.000039 0.000045 0.009691 0.003185 -0.077883 0.406753 16 H 0.000506 0.001028 0.010491 -0.010746 0.395758 -0.059543 17 O -0.030587 -0.091457 0.376686 -0.129225 0.017025 0.070690 18 H 0.393350 -0.059117 0.007486 0.030861 0.004742 0.001145 19 H 0.429873 -0.037949 -0.003351 0.003842 -0.005570 -0.001400 20 H 0.429873 -0.037949 -0.003351 0.003842 -0.005570 -0.001400 7 8 9 10 11 12 1 C -0.007708 -0.038573 -0.064989 0.001232 0.000011 -0.000066 2 O 0.024782 0.069340 0.063437 0.006213 0.000109 0.000050 3 C -0.722598 -0.081927 -0.415058 0.022651 0.005240 -0.003954 4 C -2.163433 -0.431514 0.243756 -0.021079 -0.000505 -0.067007 5 C -1.171919 -1.803811 -2.291068 -0.001133 -0.007397 0.023044 6 C -0.210680 -2.017959 -2.581116 0.003054 0.019569 -0.046469 7 C 12.443704 0.020955 -1.241735 -0.005573 0.007621 -0.048442 8 C 0.020955 14.052229 -4.359516 -0.013807 0.403841 -0.084307 9 C -1.241735 -4.359516 16.756189 0.362408 -0.069088 0.072402 10 H -0.005573 -0.013807 0.362408 0.485942 -0.003105 -0.000272 11 H 0.007621 0.403841 -0.069088 -0.003105 0.473148 -0.009801 12 N -0.048442 -0.084307 0.072402 -0.000272 -0.009801 6.344070 13 O -0.572890 -0.010170 0.018558 0.000015 0.000500 0.425665 14 O -0.580727 0.377438 0.079788 0.000170 0.002197 0.429710 15 H 0.000158 0.021361 -0.004021 0.000043 -0.000154 -0.010044 16 H 0.004859 -0.007951 0.015818 -0.000220 0.000050 -0.000248 17 O 0.003630 0.053571 -0.082554 0.000603 -0.000020 -0.000005 18 H -0.000276 0.001878 -0.009598 0.000110 0.000000 0.000000 19 H 0.000328 -0.002486 0.004193 -0.000048 0.000000 0.000000 20 H 0.000328 -0.002486 0.004193 -0.000048 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000009 0.000039 0.000506 -0.030587 0.393350 2 O 0.000027 -0.000024 0.000045 0.001028 -0.091457 -0.059117 3 C 0.009048 0.010206 0.009691 0.010491 0.376686 0.007486 4 C 0.083948 0.077045 0.003185 -0.010746 -0.129225 0.030861 5 C 0.047757 0.036102 -0.077883 0.395758 0.017025 0.004742 6 C 0.383278 -0.040530 0.406753 -0.059543 0.070690 0.001145 7 C -0.572890 -0.580727 0.000158 0.004859 0.003630 -0.000276 8 C -0.010170 0.377438 0.021361 -0.007951 0.053571 0.001878 9 C 0.018558 0.079788 -0.004021 0.015818 -0.082554 -0.009598 10 H 0.000015 0.000170 0.000043 -0.000220 0.000603 0.000110 11 H 0.000500 0.002197 -0.000154 0.000050 -0.000020 0.000000 12 N 0.425665 0.429710 -0.010044 -0.000248 -0.000005 0.000000 13 O 7.783476 -0.048407 0.001871 0.000168 -0.000011 0.000000 14 O -0.048407 7.781189 0.000435 0.000020 0.000010 0.000000 15 H 0.001871 0.000435 0.471616 -0.002771 -0.000008 0.000000 16 H 0.000168 0.000020 -0.002771 0.475005 0.005876 -0.000002 17 O -0.000011 0.000010 -0.000008 0.005876 8.277294 0.003989 18 H 0.000000 0.000000 0.000000 -0.000002 0.003989 0.510421 19 H 0.000000 0.000000 0.000000 0.000008 -0.008150 -0.023751 20 H 0.000000 0.000000 0.000000 0.000008 -0.008150 -0.023751 19 20 1 C 0.429873 0.429873 2 O -0.037949 -0.037949 3 C -0.003351 -0.003351 4 C 0.003842 0.003842 5 C -0.005570 -0.005570 6 C -0.001400 -0.001400 7 C 0.000328 0.000328 8 C -0.002486 -0.002486 9 C 0.004193 0.004193 10 H -0.000048 -0.000048 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 O 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000008 0.000008 17 O -0.008150 -0.008150 18 H -0.023751 -0.023751 19 H 0.502744 -0.031407 20 H -0.031407 0.502744 Mulliken charges: 1 1 C -0.238161 2 O -0.292724 3 C 0.519068 4 C 0.624330 5 C -0.501814 6 C -0.152170 7 C 0.219617 8 C -0.146103 9 C -0.501999 10 H 0.162844 11 H 0.177782 12 N -0.024328 13 O -0.122834 14 O -0.124629 15 H 0.179684 16 H 0.171884 17 O -0.459208 18 H 0.162513 19 H 0.173124 20 H 0.173124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270600 2 O -0.292724 3 C 0.519068 4 C 0.624330 5 C -0.329930 6 C 0.027514 7 C 0.219617 8 C 0.031679 9 C -0.339155 12 N -0.024328 13 O -0.122834 14 O -0.124629 17 O -0.459208 APT charges: 1 1 C 0.483803 2 O -0.939908 3 C 1.357568 4 C -0.124924 5 C -0.069562 6 C -0.058200 7 C -0.032663 8 C -0.057345 9 C -0.067565 10 H 0.090314 11 H 0.114346 12 N 1.299371 13 O -0.714168 14 O -0.713383 15 H 0.114251 16 H 0.099995 17 O -0.785419 18 H 0.012881 19 H -0.004696 20 H -0.004696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.487292 2 O -0.939908 3 C 1.357568 4 C -0.124924 5 C 0.030434 6 C 0.056051 7 C -0.032663 8 C 0.057001 9 C 0.022749 12 N 1.299371 13 O -0.714168 14 O -0.713383 17 O -0.785419 Electronic spatial extent (au): = 3143.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2512 Y= 3.9263 Z= 0.0000 Tot= 4.5259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0584 YY= -87.9926 ZZ= -74.3863 XY= -5.7159 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4207 YY= -10.5135 ZZ= 3.0928 XY= -5.7159 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8131 YYY= 124.5874 ZZZ= 0.0000 XYY= -52.6144 XXY= 10.8847 XXZ= 0.0000 XZZ= 0.3681 YZZ= -0.9039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.3588 YYYY= -3407.1748 ZZZZ= -80.7803 XXXY= 271.4114 XXXZ= 0.0000 YYYX= 154.5441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -646.9781 XXZZ= -127.3093 YYZZ= -523.8869 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 90.5711 N-N= 7.509058196075D+02 E-N=-3.056335747915D+03 KE= 6.623674589500D+02 Symmetry A' KE= 6.370653842988D+02 Symmetry A" KE= 2.530207465119D+01 Exact polarizability: 120.046 -9.110 162.056 0.000 0.000 63.434 Approx polarizability: 176.352 2.559 174.089 0.000 0.000 87.283 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.3642 -0.0007 -0.0005 -0.0003 3.2841 4.0449 Low frequencies --- 50.5762 63.6924 67.3997 Diagonal vibrational polarizability: 13.8345415 19.9928232 28.8945853 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 -- 50.2660 62.3490 67.2113 Red. masses -- 6.7779 4.7122 4.7547 Frc consts -- 0.0101 0.0108 0.0127 IR Inten -- 0.7596 0.1283 0.5179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 -0.26 0.00 0.00 -0.11 2 8 0.00 0.00 0.25 0.00 0.00 0.01 0.00 0.00 0.11 3 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.09 5 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.25 6 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.05 8 6 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.07 9 6 0.00 0.00 -0.09 0.00 0.00 0.27 0.00 0.00 -0.05 10 1 0.00 0.00 -0.15 0.00 0.00 0.38 0.00 0.00 -0.17 11 1 0.00 0.00 -0.16 0.00 0.00 0.28 0.00 0.00 -0.20 12 7 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.05 13 8 0.00 0.00 0.31 0.00 0.00 0.01 0.00 0.00 -0.30 14 8 0.00 0.00 -0.25 0.00 0.00 -0.28 0.00 0.00 0.12 15 1 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.32 16 1 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.36 17 8 0.00 0.00 -0.35 0.00 0.00 -0.03 0.00 0.00 -0.17 18 1 0.00 0.00 0.55 0.00 0.00 -0.16 0.00 0.00 0.15 19 1 0.32 0.09 -0.02 0.11 0.19 -0.41 0.24 0.18 -0.32 20 1 -0.32 -0.09 -0.02 -0.11 -0.19 -0.41 -0.24 -0.18 -0.32 4 5 6 A" A' A" Frequencies -- 131.0963 131.4433 181.1730 Red. masses -- 2.2266 5.3210 1.6526 Frc consts -- 0.0225 0.0542 0.0320 IR Inten -- 6.5657 0.5925 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.27 0.20 0.00 0.00 0.00 0.09 2 8 0.00 0.00 -0.12 -0.01 0.15 0.00 0.00 0.00 -0.15 3 6 0.00 0.00 -0.09 -0.08 -0.03 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 -0.18 -0.04 0.00 0.00 0.00 -0.04 5 6 0.00 0.00 0.07 -0.16 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.11 -0.10 0.02 0.00 0.00 0.00 0.05 7 6 0.00 0.00 0.09 -0.06 -0.03 0.00 0.00 0.00 0.06 8 6 0.00 0.00 0.09 -0.08 -0.08 0.00 0.00 0.00 0.06 9 6 0.00 0.00 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 -0.17 -0.12 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.09 -0.05 -0.12 0.00 0.00 0.00 0.08 12 7 0.00 0.00 -0.02 0.08 -0.01 0.00 0.00 0.00 0.01 13 8 0.00 0.00 -0.06 0.13 0.11 0.00 0.00 0.00 -0.03 14 8 0.00 0.00 -0.07 0.16 -0.12 0.00 0.00 0.00 -0.03 15 1 0.00 0.00 0.13 -0.08 0.07 0.00 0.00 0.00 0.06 16 1 0.00 0.00 0.05 -0.19 0.04 0.00 0.00 0.00 -0.02 17 8 0.00 0.00 -0.12 0.02 -0.15 0.00 0.00 0.00 0.05 18 1 0.00 0.00 -0.30 0.30 0.41 0.00 0.00 0.00 0.67 19 1 -0.39 -0.23 0.44 0.36 0.11 0.00 0.48 -0.07 -0.12 20 1 0.39 0.23 0.44 0.36 0.11 0.00 -0.48 0.07 -0.12 7 8 9 A' A" A' Frequencies -- 258.4170 275.4261 287.7320 Red. masses -- 6.9804 6.4981 8.5775 Frc consts -- 0.2746 0.2904 0.4184 IR Inten -- 5.8626 0.1932 1.0265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.18 0.00 0.00 0.00 -0.08 0.18 -0.20 0.00 2 8 0.15 -0.12 0.00 0.00 0.00 0.21 -0.03 -0.21 0.00 3 6 0.17 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.23 0.00 4 6 0.04 -0.01 0.00 0.00 0.00 -0.33 -0.06 -0.12 0.00 5 6 -0.01 -0.07 0.00 0.00 0.00 -0.22 0.00 0.07 0.00 6 6 -0.16 -0.07 0.00 0.00 0.00 0.16 0.09 0.11 0.00 7 6 -0.22 0.03 0.00 0.00 0.00 0.33 0.07 0.16 0.00 8 6 -0.21 0.08 0.00 0.00 0.00 0.17 0.02 0.00 0.00 9 6 -0.06 0.11 0.00 0.00 0.00 -0.21 -0.08 -0.06 0.00 10 1 0.00 0.22 0.00 0.00 0.00 -0.33 -0.07 -0.05 0.00 11 1 -0.26 0.14 0.00 0.00 0.00 0.25 0.11 -0.11 0.00 12 7 -0.03 0.08 0.00 0.00 0.00 0.08 -0.01 0.24 0.00 13 8 0.07 0.34 0.00 0.00 0.00 -0.11 -0.05 0.16 0.00 14 8 0.12 -0.13 0.00 0.00 0.00 -0.11 -0.09 0.36 0.00 15 1 -0.22 -0.17 0.00 0.00 0.00 0.24 0.09 0.10 0.00 16 1 0.05 -0.14 0.00 0.00 0.00 -0.32 -0.10 0.19 0.00 17 8 0.18 -0.04 0.00 0.00 0.00 0.12 0.00 -0.29 0.00 18 1 -0.16 -0.40 0.00 0.00 0.00 -0.27 0.21 -0.02 0.00 19 1 -0.23 -0.08 0.00 -0.13 0.19 -0.10 0.26 -0.28 0.00 20 1 -0.23 -0.08 0.00 0.13 -0.19 -0.10 0.26 -0.28 0.00 10 11 12 A' A" A" Frequencies -- 350.2572 420.4412 468.2123 Red. masses -- 4.6701 2.9105 3.6092 Frc consts -- 0.3376 0.3031 0.4662 IR Inten -- 15.7498 0.0422 1.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 -0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 3 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.11 4 6 0.13 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.27 5 6 0.11 -0.05 0.00 0.00 0.00 0.21 0.00 0.00 -0.10 6 6 -0.02 -0.07 0.00 0.00 0.00 -0.21 0.00 0.00 -0.10 7 6 -0.08 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.28 8 6 -0.04 0.06 0.00 0.00 0.00 0.20 0.00 0.00 -0.12 9 6 0.09 0.07 0.00 0.00 0.00 -0.21 0.00 0.00 -0.07 10 1 0.13 0.15 0.00 0.00 0.00 -0.48 0.00 0.00 -0.39 11 1 -0.10 0.12 0.00 0.00 0.00 0.42 0.00 0.00 -0.48 12 7 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 13 8 0.00 0.10 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 14 8 0.02 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 15 1 -0.06 -0.15 0.00 0.00 0.00 -0.49 0.00 0.00 -0.44 16 1 0.17 -0.12 0.00 0.00 0.00 0.42 0.00 0.00 -0.44 17 8 -0.24 0.19 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 18 1 0.31 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.04 19 1 0.41 -0.21 -0.01 0.00 0.00 0.00 0.02 -0.06 0.03 20 1 0.41 -0.21 0.01 0.00 0.00 0.00 -0.02 0.06 0.03 13 14 15 A' A' A' Frequencies -- 474.6642 522.4334 552.1838 Red. masses -- 7.1297 8.6050 6.3529 Frc consts -- 0.9464 1.3838 1.1413 IR Inten -- 1.2890 11.6111 2.6253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.25 0.00 0.02 -0.08 0.00 0.03 -0.04 0.00 2 8 -0.14 0.17 0.00 -0.10 -0.07 0.00 0.10 -0.01 0.00 3 6 -0.15 -0.07 0.00 -0.09 -0.06 0.00 0.08 0.05 0.00 4 6 0.17 -0.09 0.00 0.01 0.14 0.00 -0.12 -0.03 0.00 5 6 0.23 -0.14 0.00 0.05 0.27 0.00 -0.09 0.03 0.00 6 6 0.12 -0.15 0.00 0.06 0.26 0.00 0.17 0.06 0.00 7 6 0.00 -0.03 0.00 0.04 0.13 0.00 0.16 -0.02 0.00 8 6 0.06 -0.03 0.00 0.09 0.24 0.00 0.20 -0.14 0.00 9 6 0.19 -0.03 0.00 0.04 0.23 0.00 -0.04 -0.18 0.00 10 1 0.24 0.07 0.00 0.05 0.25 0.00 -0.13 -0.38 0.00 11 1 0.03 0.01 0.00 0.07 0.25 0.00 0.34 -0.32 0.00 12 7 -0.10 0.06 0.00 -0.10 -0.13 0.00 -0.20 0.00 0.00 13 8 -0.05 0.25 0.00 -0.10 -0.08 0.00 -0.13 0.28 0.00 14 8 -0.05 -0.04 0.00 0.04 -0.36 0.00 -0.10 -0.21 0.00 15 1 0.06 -0.26 0.00 0.09 0.33 0.00 0.26 0.26 0.00 16 1 0.29 -0.21 0.00 0.00 0.33 0.00 -0.19 0.17 0.00 17 8 -0.03 -0.24 0.00 0.07 -0.28 0.00 0.00 0.16 0.00 18 1 -0.16 0.21 0.00 0.04 0.05 0.00 0.02 -0.11 0.00 19 1 -0.17 0.25 0.01 0.07 -0.13 0.00 0.00 -0.01 0.00 20 1 -0.17 0.25 -0.01 0.07 -0.13 0.00 0.00 -0.01 0.00 16 17 18 A' A" A' Frequencies -- 643.0856 685.5280 734.9195 Red. masses -- 7.1113 4.5603 7.0688 Frc consts -- 1.7327 1.2627 2.2494 IR Inten -- 0.2133 1.0924 0.6039 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 -0.02 0.09 0.00 2 8 0.03 0.00 0.00 0.00 0.00 -0.06 0.15 0.06 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.22 0.04 -0.14 0.00 4 6 0.12 0.02 0.00 0.00 0.00 0.20 0.03 -0.25 0.00 5 6 0.18 0.32 0.00 0.00 0.00 -0.20 0.23 0.05 0.00 6 6 -0.24 0.26 0.00 0.00 0.00 0.19 0.23 0.04 0.00 7 6 -0.11 -0.02 0.00 0.00 0.00 -0.19 -0.03 0.27 0.00 8 6 -0.17 -0.32 0.00 0.00 0.00 0.20 -0.24 -0.03 0.00 9 6 0.25 -0.27 0.00 0.00 0.00 -0.20 -0.25 -0.02 0.00 10 1 0.30 -0.16 0.00 0.00 0.00 -0.41 -0.14 0.26 0.00 11 1 -0.25 -0.21 0.00 0.00 0.00 0.42 -0.04 -0.29 0.00 12 7 -0.01 0.00 0.00 0.00 0.00 -0.14 -0.01 0.08 0.00 13 8 -0.03 0.00 0.00 0.00 0.00 0.04 -0.10 -0.13 0.00 14 8 -0.03 0.00 0.00 0.00 0.00 0.04 0.13 -0.10 0.00 15 1 -0.30 0.14 0.00 0.00 0.00 0.42 0.11 -0.25 0.00 16 1 0.24 0.23 0.00 0.00 0.00 -0.39 0.04 0.30 0.00 17 8 0.02 0.00 0.00 0.00 0.00 -0.07 -0.14 0.07 0.00 18 1 0.00 -0.03 0.00 0.00 0.00 0.04 -0.06 -0.19 0.00 19 1 -0.01 0.01 0.00 0.01 -0.06 0.02 -0.14 0.19 0.01 20 1 -0.01 0.01 0.00 -0.01 0.06 0.02 -0.14 0.19 -0.01 19 20 21 A" A" A' Frequencies -- 754.3215 816.2409 850.8100 Red. masses -- 2.9048 7.4257 5.5594 Frc consts -- 0.9738 2.9149 2.3711 IR Inten -- 78.9949 1.5267 34.1852 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 0.03 0.02 0.00 2 8 0.00 0.00 -0.06 0.00 0.00 -0.09 0.30 0.09 0.00 3 6 0.00 0.00 0.22 0.00 0.00 0.43 -0.04 -0.23 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.29 0.00 -0.04 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.04 -0.05 0.05 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.05 -0.11 0.06 0.00 7 6 0.00 0.00 -0.05 0.00 0.00 0.29 0.01 -0.10 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 -0.05 0.10 0.10 0.00 9 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.06 0.07 0.00 10 1 0.00 0.00 0.49 0.00 0.00 0.43 0.07 0.10 0.00 11 1 0.00 0.00 0.45 0.00 0.00 -0.20 -0.02 0.25 0.00 12 7 0.00 0.00 0.26 0.00 0.00 -0.37 0.02 -0.13 0.00 13 8 0.00 0.00 -0.08 0.00 0.00 0.11 0.12 0.06 0.00 14 8 0.00 0.00 -0.08 0.00 0.00 0.11 -0.13 0.03 0.00 15 1 0.00 0.00 0.44 0.00 0.00 -0.25 -0.05 0.21 0.00 16 1 0.00 0.00 0.45 0.00 0.00 0.39 -0.07 0.06 0.00 17 8 0.00 0.00 -0.07 0.00 0.00 -0.12 -0.27 -0.05 0.00 18 1 0.00 0.00 0.03 0.00 0.00 0.05 -0.05 -0.56 0.00 19 1 0.01 -0.05 0.01 0.02 -0.08 0.02 -0.22 0.24 0.02 20 1 -0.01 0.05 0.01 -0.02 0.08 0.02 -0.22 0.24 -0.02 22 23 24 A" A' A" Frequencies -- 866.0392 899.7501 909.2011 Red. masses -- 1.2483 9.5974 2.0683 Frc consts -- 0.5516 4.5777 1.0073 IR Inten -- 0.0091 35.5752 16.8653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.13 -0.04 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.01 0.05 0.06 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 -0.01 0.01 -0.07 0.00 0.00 0.00 0.14 5 6 0.00 0.00 -0.06 0.21 0.12 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 -0.08 0.18 0.03 0.00 0.00 0.00 -0.09 7 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.13 8 6 0.00 0.00 0.08 -0.18 -0.03 0.00 0.00 0.00 -0.06 9 6 0.00 0.00 0.08 -0.25 0.05 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 -0.51 -0.19 0.24 0.00 0.00 0.00 0.44 11 1 0.00 0.00 -0.51 -0.14 -0.09 0.00 0.00 0.00 0.44 12 7 0.00 0.00 0.00 0.05 -0.36 0.00 0.00 0.00 -0.11 13 8 0.00 0.00 0.00 0.35 0.13 0.00 0.00 0.00 0.03 14 8 0.00 0.00 0.00 -0.37 0.04 0.00 0.00 0.00 0.03 15 1 0.00 0.00 0.53 0.17 -0.02 0.00 0.00 0.00 0.60 16 1 0.00 0.00 0.42 0.09 0.30 0.00 0.00 0.00 0.41 17 8 0.00 0.00 0.00 0.11 0.04 0.00 0.00 0.00 0.03 18 1 0.00 0.00 0.00 0.01 0.29 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.09 -0.07 -0.01 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.09 -0.07 0.01 0.00 -0.02 0.00 25 26 27 A" A" A' Frequencies -- 1006.2448 1018.8897 1027.6769 Red. masses -- 1.3446 1.3598 6.4805 Frc consts -- 0.8021 0.8317 4.0325 IR Inten -- 0.0581 0.2041 6.1577 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 -0.09 0.35 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.27 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.20 -0.18 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.06 -0.18 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.13 0.04 0.04 0.00 6 6 0.00 0.00 0.04 0.00 0.00 -0.10 -0.25 0.09 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 -0.05 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.05 0.20 0.11 0.00 9 6 0.00 0.00 -0.11 0.00 0.00 -0.05 -0.12 0.00 0.00 10 1 0.00 0.00 0.63 0.00 0.00 0.26 -0.15 -0.09 0.00 11 1 0.00 0.00 -0.66 0.00 0.00 -0.26 0.33 -0.04 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 0.55 -0.27 0.07 0.00 16 1 0.00 0.00 0.29 0.00 0.00 -0.72 0.09 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.08 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.47 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.20 0.01 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.20 -0.01 28 29 30 A' A' A' Frequencies -- 1045.7607 1131.5609 1148.6358 Red. masses -- 2.7472 1.2848 2.6781 Frc consts -- 1.7701 0.9693 2.0818 IR Inten -- 21.6619 10.6431 14.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.13 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 2 8 0.01 0.11 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 3 6 -0.06 0.06 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 -0.01 0.03 0.00 0.02 0.01 0.00 -0.01 0.03 0.00 5 6 0.19 0.05 0.00 -0.02 -0.08 0.00 -0.08 -0.06 0.00 6 6 -0.14 -0.02 0.00 -0.03 0.07 0.00 -0.04 -0.01 0.00 7 6 0.00 -0.04 0.00 0.01 0.03 0.00 -0.04 0.31 0.00 8 6 0.14 0.02 0.00 -0.02 -0.07 0.00 0.04 0.02 0.00 9 6 -0.18 0.01 0.00 -0.02 0.07 0.00 0.10 -0.05 0.00 10 1 -0.32 -0.28 0.00 0.13 0.43 0.00 0.07 -0.14 0.00 11 1 0.36 -0.25 0.00 0.28 -0.45 0.00 0.40 -0.41 0.00 12 7 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.00 14 8 0.01 0.01 0.00 -0.01 0.00 0.00 -0.08 -0.03 0.00 15 1 -0.29 -0.36 0.00 0.14 0.47 0.00 -0.32 -0.61 0.00 16 1 0.42 -0.22 0.00 0.24 -0.43 0.00 -0.09 -0.05 0.00 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 0.00 -0.08 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 20 1 0.00 -0.08 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 31 32 33 A' A" A' Frequencies -- 1167.5197 1189.1969 1205.7086 Red. masses -- 3.0816 1.2873 1.3686 Frc consts -- 2.4749 1.0726 1.1722 IR Inten -- 81.3079 1.1175 21.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 0.00 0.00 0.00 0.14 0.02 0.03 0.00 2 8 0.07 -0.19 0.00 0.00 0.00 -0.06 0.01 -0.04 0.00 3 6 -0.08 0.04 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 4 6 -0.03 0.25 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 0.00 8 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 9 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 10 1 -0.24 -0.40 0.00 0.00 0.00 -0.01 0.18 0.52 0.00 11 1 -0.06 -0.10 0.00 0.00 0.00 0.00 0.26 -0.38 0.00 12 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 15 1 0.11 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.36 0.00 16 1 0.36 -0.38 0.00 0.00 0.00 0.00 -0.31 0.44 0.00 17 8 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.02 -0.40 0.00 0.00 0.00 -0.34 0.00 -0.11 0.00 19 1 -0.16 0.22 0.08 -0.01 0.63 -0.17 -0.04 0.03 0.02 20 1 -0.16 0.22 -0.08 0.01 -0.63 -0.17 -0.04 0.03 -0.02 34 35 36 A' A' A' Frequencies -- 1237.6805 1325.1505 1337.9996 Red. masses -- 1.6928 1.3518 5.0717 Frc consts -- 1.5278 1.3986 5.3495 IR Inten -- 25.6119 18.9968 532.9346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.00 0.00 0.01 0.00 -0.01 0.09 0.00 2 8 0.13 -0.01 0.00 0.01 -0.02 0.00 0.14 -0.12 0.00 3 6 -0.01 -0.02 0.00 -0.02 0.03 0.00 -0.29 0.30 0.00 4 6 -0.02 0.08 0.00 -0.12 -0.04 0.00 -0.07 -0.23 0.00 5 6 0.00 0.02 0.00 0.00 0.01 0.00 0.13 -0.14 0.00 6 6 0.02 -0.02 0.00 0.02 0.06 0.00 -0.03 0.08 0.00 7 6 0.00 -0.01 0.00 0.06 0.01 0.00 -0.16 0.01 0.00 8 6 -0.01 -0.03 0.00 0.05 -0.05 0.00 0.09 0.04 0.00 9 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.05 0.02 0.00 10 1 -0.02 -0.03 0.00 0.21 0.50 0.00 0.04 -0.02 0.00 11 1 0.02 -0.08 0.00 -0.29 0.39 0.00 0.09 0.06 0.00 12 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 15 1 -0.01 -0.10 0.00 -0.20 -0.43 0.00 0.13 0.46 0.00 16 1 0.06 -0.05 0.00 0.28 -0.36 0.00 -0.25 0.32 0.00 17 8 -0.05 -0.03 0.00 0.01 0.01 0.00 0.05 -0.01 0.00 18 1 -0.05 0.70 0.00 0.00 -0.04 0.00 -0.05 -0.27 0.00 19 1 0.36 -0.27 -0.12 0.00 -0.01 0.01 0.17 -0.23 0.05 20 1 0.36 -0.27 0.12 0.00 -0.01 -0.01 0.17 -0.23 -0.05 37 38 39 A' A' A' Frequencies -- 1355.2202 1458.6050 1463.9657 Red. masses -- 6.1406 3.7697 10.9746 Frc consts -- 6.6448 4.7253 13.8580 IR Inten -- 84.1525 52.0656 219.9967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 2 8 0.06 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 3 6 -0.14 0.15 0.00 -0.03 0.04 0.00 0.05 -0.04 0.00 4 6 0.26 -0.05 0.00 0.23 0.03 0.00 -0.11 0.01 0.00 5 6 -0.15 0.18 0.00 -0.04 -0.17 0.00 0.02 0.09 0.00 6 6 -0.12 -0.20 0.00 -0.08 0.16 0.00 0.04 -0.07 0.00 7 6 0.29 0.04 0.00 0.20 0.01 0.00 -0.08 -0.15 0.00 8 6 -0.12 0.21 0.00 -0.02 -0.18 0.00 0.01 0.08 0.00 9 6 -0.12 -0.27 0.00 -0.10 0.14 0.00 0.04 -0.05 0.00 10 1 0.21 0.51 0.00 -0.29 -0.24 0.00 0.14 0.15 0.00 11 1 0.05 0.01 0.00 -0.38 0.25 0.00 0.20 -0.15 0.00 12 7 0.01 0.01 0.00 0.01 0.10 0.00 -0.07 0.60 0.00 13 8 -0.01 0.02 0.00 0.03 -0.01 0.00 0.34 -0.19 0.00 14 8 -0.02 -0.04 0.00 -0.07 -0.07 0.00 -0.27 -0.26 0.00 15 1 0.06 0.22 0.00 -0.30 -0.28 0.00 0.11 0.07 0.00 16 1 0.18 -0.24 0.00 -0.38 0.22 0.00 0.16 -0.07 0.00 17 8 0.01 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 18 1 -0.03 -0.16 0.00 -0.02 -0.11 0.00 0.05 0.22 0.00 19 1 0.10 -0.14 0.02 0.06 -0.09 0.01 -0.12 0.14 -0.01 20 1 0.10 -0.14 -0.02 0.06 -0.09 -0.01 -0.12 0.14 0.01 40 41 42 A' A" A' Frequencies -- 1491.2792 1497.9071 1503.4681 Red. masses -- 1.2563 1.0403 1.0437 Frc consts -- 1.6461 1.3752 1.3900 IR Inten -- 25.7959 11.0171 12.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.00 0.00 -0.05 0.04 0.03 0.00 2 8 0.04 -0.04 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 3 6 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.13 0.61 0.00 0.00 0.00 0.71 0.07 0.33 0.00 19 1 -0.26 0.46 -0.12 -0.42 0.26 0.06 -0.41 -0.35 0.39 20 1 -0.26 0.46 0.12 0.42 -0.26 0.06 -0.41 -0.35 -0.39 43 44 45 A' A' A' Frequencies -- 1547.5588 1653.1377 1683.9790 Red. masses -- 2.5993 9.8294 6.2796 Frc consts -- 3.6678 15.8269 10.4920 IR Inten -- 2.1797 135.7648 9.1438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 -0.05 0.00 -0.01 -0.05 0.00 0.04 -0.03 0.00 4 6 -0.03 0.16 0.00 -0.35 -0.06 0.00 -0.04 0.23 0.00 5 6 0.12 -0.05 0.00 0.20 -0.04 0.00 0.14 -0.30 0.00 6 6 -0.10 -0.14 0.00 -0.20 -0.15 0.00 0.04 0.29 0.00 7 6 -0.03 0.15 0.00 0.35 0.06 0.00 0.02 -0.15 0.00 8 6 0.13 -0.10 0.00 -0.21 0.05 0.00 -0.11 0.28 0.00 9 6 -0.09 -0.09 0.00 0.20 0.16 0.00 -0.05 -0.32 0.00 10 1 0.12 0.44 0.00 0.02 -0.30 0.00 0.23 0.32 0.00 11 1 -0.24 0.39 0.00 -0.02 -0.23 0.00 0.26 -0.18 0.00 12 7 0.00 0.00 0.00 0.42 0.05 0.00 0.06 -0.01 0.00 13 8 0.02 -0.01 0.00 -0.20 0.08 0.00 -0.04 0.01 0.00 14 8 -0.01 -0.01 0.00 -0.17 -0.12 0.00 -0.01 0.00 0.00 15 1 0.16 0.46 0.00 -0.03 0.25 0.00 -0.21 -0.24 0.00 16 1 -0.21 0.38 0.00 0.01 0.23 0.00 -0.31 0.25 0.00 17 8 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.02 -0.01 0.00 18 1 -0.02 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 0.03 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 20 1 0.03 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 46 47 48 A' A' A' Frequencies -- 1708.4581 1836.9888 3075.1038 Red. masses -- 10.7263 11.9718 1.0300 Frc consts -- 18.4462 23.8024 5.7388 IR Inten -- 205.5391 274.2982 24.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 2 8 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.00 0.59 0.53 0.00 0.00 0.00 0.00 4 6 0.23 0.00 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 5 6 -0.17 0.09 0.00 0.03 0.01 0.00 0.00 0.00 0.00 6 6 0.18 0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 6 -0.39 -0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 8 6 0.21 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 6 -0.13 -0.08 0.00 0.03 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.21 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 11 1 0.01 0.25 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 12 7 0.56 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 8 -0.23 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.20 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 -0.19 0.00 0.00 0.05 0.00 0.00 0.00 0.00 16 1 0.08 -0.23 0.00 0.01 0.06 0.00 0.00 0.00 0.00 17 8 -0.03 -0.03 0.00 -0.39 -0.32 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.03 -0.22 0.00 -0.46 0.06 0.00 19 1 0.01 0.00 0.00 0.11 -0.08 0.02 0.26 0.24 0.52 20 1 0.01 0.00 0.00 0.11 -0.08 -0.02 0.26 0.24 -0.52 49 50 51 A" A' A' Frequencies -- 3155.6562 3186.8592 3210.6665 Red. masses -- 1.1075 1.1073 1.0915 Frc consts -- 6.4977 6.6258 6.6294 IR Inten -- 8.0264 6.7916 1.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.09 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.89 -0.38 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.11 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.15 -0.06 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 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 0.02 0.88 -0.12 0.00 -0.01 0.00 0.00 19 1 -0.31 -0.28 -0.57 0.12 0.12 0.27 0.00 0.00 0.00 20 1 0.31 0.28 -0.57 0.12 0.12 -0.27 0.00 0.00 0.00 52 53 54 A' A' A' Frequencies -- 3214.0496 3225.3294 3240.7242 Red. masses -- 1.0902 1.0957 1.0939 Frc consts -- 6.6350 6.7157 6.7687 IR Inten -- 4.7163 3.6463 5.6518 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.03 0.00 0.06 0.05 0.00 0.00 0.00 0.00 6 6 -0.07 0.03 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 -0.16 0.07 0.00 0.01 0.00 0.00 0.16 -0.07 0.00 11 1 0.01 0.01 0.00 -0.03 -0.02 0.00 0.77 0.61 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.75 -0.33 0.00 -0.50 0.23 0.00 -0.01 0.00 0.00 16 1 -0.43 -0.33 0.00 -0.65 -0.51 0.00 -0.03 -0.02 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 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 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 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 181.03751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 651.681234938.969335579.30383 X -0.19135 0.98152 0.00000 Y 0.98152 0.19135 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13291 0.01754 0.01552 Rotational constants (GHZ): 2.76936 0.36541 0.32347 Zero-point vibrational energy 387256.2 (Joules/Mol) 92.55646 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.32 89.71 96.70 188.62 189.12 (Kelvin) 260.67 371.80 396.28 413.98 503.94 604.92 673.65 682.94 751.66 794.47 925.26 986.32 1057.38 1085.30 1174.39 1224.12 1246.04 1294.54 1308.14 1447.76 1465.95 1478.60 1504.61 1628.06 1652.63 1679.80 1710.99 1734.74 1780.74 1906.59 1925.08 1949.86 2098.60 2106.32 2145.62 2155.15 2163.15 2226.59 2378.49 2422.87 2458.09 2643.01 4424.38 4540.28 4585.17 4619.43 4624.29 4640.52 4662.67 Zero-point correction= 0.147498 (Hartree/Particle) Thermal correction to Energy= 0.158685 Thermal correction to Enthalpy= 0.159629 Thermal correction to Gibbs Free Energy= 0.109017 Sum of electronic and zero-point Energies= -664.424523 Sum of electronic and thermal Energies= -664.413336 Sum of electronic and thermal Enthalpies= -664.412392 Sum of electronic and thermal Free Energies= -664.463005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.576 40.454 106.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.487 Rotational 0.889 2.981 31.263 Vibrational 97.799 34.492 33.773 Vibration 1 0.595 1.977 4.807 Vibration 2 0.597 1.972 4.381 Vibration 3 0.598 1.970 4.233 Vibration 4 0.612 1.922 2.930 Vibration 5 0.612 1.922 2.925 Vibration 6 0.630 1.865 2.316 Vibration 7 0.667 1.749 1.672 Vibration 8 0.677 1.719 1.562 Vibration 9 0.685 1.697 1.487 Vibration 10 0.727 1.575 1.165 Vibration 11 0.783 1.426 0.890 Vibration 12 0.825 1.321 0.743 Vibration 13 0.831 1.306 0.725 Vibration 14 0.877 1.200 0.604 Vibration 15 0.908 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.717559D-50 -50.144142 -115.461155 Total V=0 0.501337D+18 17.700130 40.756056 Vib (Bot) 0.494057D-64 -64.306223 -148.070549 Vib (Bot) 1 0.411248D+01 0.614103 1.414025 Vib (Bot) 2 0.331112D+01 0.519975 1.197287 Vib (Bot) 3 0.306971D+01 0.487098 1.121584 Vib (Bot) 4 0.155465D+01 0.191633 0.441252 Vib (Bot) 5 0.155041D+01 0.190447 0.438521 Vib (Bot) 6 0.110816D+01 0.044604 0.102704 Vib (Bot) 7 0.752205D+00 -0.123664 -0.284746 Vib (Bot) 8 0.699726D+00 -0.155072 -0.357067 Vib (Bot) 9 0.665442D+00 -0.176889 -0.407303 Vib (Bot) 10 0.526667D+00 -0.278464 -0.641187 Vib (Bot) 11 0.417491D+00 -0.379353 -0.873493 Vib (Bot) 12 0.360794D+00 -0.442741 -1.019449 Vib (Bot) 13 0.353956D+00 -0.451051 -1.038584 Vib (Bot) 14 0.308276D+00 -0.511061 -1.176761 Vib (Bot) 15 0.283607D+00 -0.547282 -1.260164 Vib (V=0) 0.345183D+04 3.538050 8.146661 Vib (V=0) 1 0.464276D+01 0.666776 1.535309 Vib (V=0) 2 0.384866D+01 0.585310 1.347725 Vib (V=0) 3 0.361017D+01 0.557527 1.283754 Vib (V=0) 4 0.213308D+01 0.329007 0.757566 Vib (V=0) 5 0.212904D+01 0.328184 0.755672 Vib (V=0) 6 0.171574D+01 0.234452 0.539845 Vib (V=0) 7 0.140322D+01 0.147127 0.338772 Vib (V=0) 8 0.136001D+01 0.133542 0.307491 Vib (V=0) 9 0.133235D+01 0.124620 0.286948 Vib (V=0) 10 0.122621D+01 0.088564 0.203926 Vib (V=0) 11 0.115138D+01 0.061219 0.140963 Vib (V=0) 12 0.111658D+01 0.047890 0.110271 Vib (V=0) 13 0.111260D+01 0.046341 0.106704 Vib (V=0) 14 0.108740D+01 0.036388 0.083786 Vib (V=0) 15 0.107483D+01 0.031341 0.072165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957432D+08 7.981108 18.377180 Rotational 0.151695D+07 6.180972 14.232214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003614 0.000000000 0.000101036 2 8 0.000068762 0.000000000 -0.000013169 3 6 -0.000148670 0.000000000 -0.000007650 4 6 -0.000037896 0.000000000 0.000011666 5 6 0.000009603 0.000000000 0.000014051 6 6 -0.000033784 0.000000000 0.000032466 7 6 0.000012619 0.000000000 -0.000391629 8 6 0.000017838 0.000000000 0.000028608 9 6 0.000003973 0.000000000 -0.000003160 10 1 0.000002252 0.000000000 0.000002704 11 1 -0.000013883 0.000000000 -0.000011811 12 7 -0.000026083 0.000000000 0.000131960 13 8 -0.000064413 0.000000000 0.000060334 14 8 0.000048878 0.000000000 0.000038038 15 1 -0.000003876 0.000000000 0.000008190 16 1 -0.000001779 0.000000000 0.000015495 17 8 0.000108662 0.000000000 -0.000017771 18 1 0.000005530 0.000000000 -0.000015247 19 1 0.000024327 0.000007042 0.000007945 20 1 0.000024327 -0.000007042 0.000007945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391629 RMS 0.000063275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228703 RMS 0.000041250 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 --- 0.00287 0.00386 0.00414 0.01666 0.01769 Eigenvalues --- 0.01881 0.01953 0.02010 0.02130 0.02404 Eigenvalues --- 0.02687 0.02771 0.02929 0.07054 0.08363 Eigenvalues --- 0.08473 0.10952 0.11169 0.11576 0.12352 Eigenvalues --- 0.12421 0.13419 0.17824 0.17897 0.19138 Eigenvalues --- 0.19228 0.19640 0.20912 0.23348 0.24344 Eigenvalues --- 0.25519 0.25780 0.26852 0.29104 0.34447 Eigenvalues --- 0.34818 0.35405 0.35667 0.36040 0.36545 Eigenvalues --- 0.36708 0.38282 0.39286 0.39507 0.42330 Eigenvalues --- 0.44332 0.47184 0.48956 0.49193 0.50110 Eigenvalues --- 0.53727 0.63746 0.85614 0.91140 Angle between quadratic step and forces= 26.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021981 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70229 -0.00011 0.00000 -0.00029 -0.00029 2.70200 R2 2.05154 0.00001 0.00000 0.00003 0.00003 2.05156 R3 2.05774 0.00001 0.00000 0.00003 0.00003 2.05778 R4 2.05774 0.00001 0.00000 0.00003 0.00003 2.05778 R5 2.52584 -0.00010 0.00000 -0.00024 -0.00024 2.52560 R6 2.82483 -0.00007 0.00000 -0.00016 -0.00016 2.82466 R7 2.26960 0.00010 0.00000 0.00014 0.00014 2.26974 R8 2.62964 0.00000 0.00000 0.00002 0.00002 2.62966 R9 2.63050 -0.00003 0.00000 -0.00005 -0.00005 2.63044 R10 2.61590 -0.00006 0.00000 -0.00006 -0.00006 2.61584 R11 2.04472 -0.00001 0.00000 -0.00002 -0.00002 2.04469 R12 2.61644 -0.00007 0.00000 -0.00022 -0.00022 2.61623 R13 2.04178 0.00000 0.00000 0.00001 0.00001 2.04179 R14 2.61455 -0.00005 0.00000 -0.00019 -0.00019 2.61436 R15 2.79114 0.00023 0.00000 0.00093 0.00093 2.79207 R16 2.61826 -0.00005 0.00000 -0.00005 -0.00005 2.61821 R17 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R18 2.04272 -0.00001 0.00000 -0.00002 -0.00002 2.04270 R19 2.29021 -0.00002 0.00000 -0.00005 -0.00005 2.29016 R20 2.29061 -0.00004 0.00000 -0.00009 -0.00009 2.29053 A1 1.84520 0.00002 0.00000 0.00018 0.00018 1.84538 A2 1.92165 -0.00002 0.00000 -0.00007 -0.00007 1.92158 A3 1.92165 -0.00002 0.00000 -0.00007 -0.00007 1.92158 A4 1.93416 0.00001 0.00000 0.00002 0.00002 1.93418 A5 1.93416 0.00001 0.00000 0.00002 0.00002 1.93418 A6 1.90652 0.00000 0.00000 -0.00008 -0.00008 1.90644 A7 2.00574 -0.00006 0.00000 -0.00010 -0.00010 2.00564 A8 1.96430 -0.00004 0.00000 -0.00004 -0.00004 1.96426 A9 2.15866 0.00006 0.00000 0.00014 0.00014 2.15880 A10 2.16022 -0.00002 0.00000 -0.00009 -0.00009 2.16013 A11 2.05291 -0.00003 0.00000 -0.00016 -0.00016 2.05276 A12 2.12560 -0.00001 0.00000 -0.00003 -0.00003 2.12557 A13 2.10468 0.00004 0.00000 0.00019 0.00019 2.10486 A14 2.09567 -0.00002 0.00000 -0.00008 -0.00008 2.09559 A15 2.07412 0.00002 0.00000 0.00003 0.00003 2.07414 A16 2.11339 0.00001 0.00000 0.00005 0.00005 2.11345 A17 2.06342 -0.00003 0.00000 -0.00025 -0.00025 2.06317 A18 2.12933 0.00002 0.00000 0.00017 0.00017 2.12949 A19 2.09044 0.00002 0.00000 0.00009 0.00009 2.09053 A20 2.14434 0.00007 0.00000 0.00047 0.00047 2.14481 A21 2.06913 -0.00003 0.00000 -0.00021 -0.00021 2.06892 A22 2.06971 -0.00004 0.00000 -0.00026 -0.00026 2.06946 A23 2.06579 -0.00003 0.00000 -0.00023 -0.00023 2.06557 A24 2.08965 0.00002 0.00000 0.00014 0.00014 2.08979 A25 2.12774 0.00000 0.00000 0.00009 0.00009 2.12783 A26 2.09247 -0.00003 0.00000 -0.00010 -0.00010 2.09237 A27 2.09166 0.00002 0.00000 0.00008 0.00008 2.09174 A28 2.09906 0.00001 0.00000 0.00002 0.00002 2.09908 A29 2.04909 0.00006 0.00000 0.00011 0.00011 2.04920 A30 2.04992 0.00004 0.00000 0.00007 0.00007 2.04999 A31 2.18418 -0.00011 0.00000 -0.00018 -0.00018 2.18400 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05156 0.00001 0.00000 0.00009 0.00009 -1.05147 D3 1.05156 -0.00001 0.00000 -0.00009 -0.00009 1.05147 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.401234D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 -DE/DX = -0.0001 ! ! R2 R(1,18) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3366 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4948 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.201 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.392 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3843 -DE/DX = -0.0001 ! ! R11 R(5,16) 1.082 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3846 -DE/DX = -0.0001 ! ! R13 R(6,15) 1.0805 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3836 -DE/DX = -0.0001 ! ! R15 R(7,12) 1.477 -DE/DX = 0.0002 ! ! R16 R(8,9) 1.3855 -DE/DX = -0.0001 ! ! R17 R(8,11) 1.0803 -DE/DX = 0.0 ! ! R18 R(9,10) 1.081 -DE/DX = 0.0 ! ! R19 R(12,13) 1.2119 -DE/DX = 0.0 ! ! R20 R(12,14) 1.2121 -DE/DX = 0.0 ! ! A1 A(2,1,18) 105.7221 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.1022 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.1022 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.8194 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.8194 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.2356 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9204 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 112.546 -DE/DX = 0.0 ! ! A9 A(2,3,17) 123.6823 -DE/DX = 0.0001 ! ! A10 A(4,3,17) 123.7717 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.6231 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.7878 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.5891 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.0733 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.8383 -DE/DX = 0.0 ! ! A16 A(6,5,16) 121.0885 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.2253 -DE/DX = 0.0 ! ! A18 A(5,6,15) 122.0014 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.7734 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.8617 -DE/DX = 0.0001 ! ! A21 A(6,7,12) 118.5525 -DE/DX = 0.0 ! ! A22 A(8,7,12) 118.5858 -DE/DX = 0.0 ! ! A23 A(7,8,9) 118.3612 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.7284 -DE/DX = 0.0 ! ! A25 A(9,8,11) 121.9104 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.8895 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.8432 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.2673 -DE/DX = 0.0 ! ! A29 A(7,12,13) 117.404 -DE/DX = 0.0001 ! ! A30 A(7,12,14) 117.4518 -DE/DX = 0.0 ! ! A31 A(13,12,14) 125.1442 -DE/DX = -0.0001 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.2499 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 60.2499 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) 180.0 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(15,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,12,14) 180.0 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D33 D(8,7,12,14) 0.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RM062X\6-311+G(2d,p)\C8H7N1O4\ZDANOVSKAIA\16 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6- 311+G(2d,p) Freq\\11. p-nitromethyl benzoate\\0,1\C,0.0097873869,0.,0. 0177500379\O,-0.0066469319,0.,1.4476484432\C,1.1989703216,0.,2.0247381 157\C,1.1198799306,0.,3.5174776244\C,2.3169469335,0.,4.2270013267\C,2. 3028677539,0.,5.6112048866\C,1.0763401463,0.,6.2535768804\C,-0.1278988 02,0.,5.5723691173\C,-0.1004647867,0.,4.1871182427\H,-1.0231040026,0., 3.623896542\H,-1.0560839875,0.,6.1251490226\N,1.0528825293,0.,7.730397 7015\O,2.1198177151,0.,8.3052194764\O,-0.0315095103,0.,8.2720431839\H, 3.2132695156,0.,6.1930754851\H,3.2491902942,0.,3.6777426544\O,2.231253 8898,0.,1.410866823\H,-1.0317735911,0.,-0.2884143256\H,0.5214758726,0. 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File lengths (MBytes): RWF= 453 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:21:42 2017.