Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198947/Gau-1547748.inp" -scrdir="/scratch/webmo-1704971/198947/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1547749. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ---------------------------------------- C7H6NF3 para-trifluoromethylaniline 2 Cs ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 F 1 B16 2 A15 3 D14 0 Variables: B1 1.49545 B2 1.39446 B3 1.38432 B4 1.39825 B5 1.39825 B6 1.39446 B7 1.08564 B8 1.08783 B9 1.38876 B10 1.01369 B11 1.01369 B12 1.08783 B13 1.08564 B14 1.35085 B15 1.35869 B16 1.35085 A1 120.48236 A2 120.48666 A3 120.71149 A4 118.53791 A5 119.02954 A6 119.43479 A7 119.1522 A8 120.72789 A9 116.03182 A10 116.03182 A11 119.1522 A12 119.9919 A13 112.42288 A14 112.52062 A15 112.42288 D1 -177.7308 D2 0.13988 D3 -1.66531 D4 1.40164 D5 -178.01671 D6 -176.14111 D7 -177.427 D8 -21.27445 D9 -159.65321 D10 176.14111 D11 -176.45634 D12 -150.49837 D13 89.55988 D14 -30.38187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4954 estimate D2E/DX2 ! ! R2 R(1,15) 1.3509 estimate D2E/DX2 ! ! R3 R(1,16) 1.3587 estimate D2E/DX2 ! ! R4 R(1,17) 1.3509 estimate D2E/DX2 ! ! R5 R(2,3) 1.3945 estimate D2E/DX2 ! ! R6 R(2,7) 1.3945 estimate D2E/DX2 ! ! R7 R(3,4) 1.3843 estimate D2E/DX2 ! ! R8 R(3,14) 1.0856 estimate D2E/DX2 ! ! R9 R(4,5) 1.3983 estimate D2E/DX2 ! ! R10 R(4,13) 1.0878 estimate D2E/DX2 ! ! R11 R(5,6) 1.3983 estimate D2E/DX2 ! ! R12 R(5,10) 1.3888 estimate D2E/DX2 ! ! R13 R(6,7) 1.3843 estimate D2E/DX2 ! ! R14 R(6,9) 1.0878 estimate D2E/DX2 ! ! R15 R(7,8) 1.0856 estimate D2E/DX2 ! ! R16 R(10,11) 1.0137 estimate D2E/DX2 ! ! R17 R(10,12) 1.0137 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.4229 estimate D2E/DX2 ! ! A2 A(2,1,16) 112.5206 estimate D2E/DX2 ! ! A3 A(2,1,17) 112.4229 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.2662 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.4548 estimate D2E/DX2 ! ! A6 A(16,1,17) 106.2662 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4824 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.4824 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.0295 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4867 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.4348 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.9919 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.7115 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.1522 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0153 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.5379 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.7279 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.7279 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.7115 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0153 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.1522 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4867 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.4348 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9919 estimate D2E/DX2 ! ! A25 A(5,10,11) 116.0318 estimate D2E/DX2 ! ! A26 A(5,10,12) 116.0318 estimate D2E/DX2 ! ! A27 A(11,10,12) 114.2652 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -150.4984 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 30.3819 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 89.5599 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -89.5599 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -30.3819 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 150.4984 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.7308 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -1.1157 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 1.4016 estimate D2E/DX2 ! ! D10 D(7,2,3,14) 178.0167 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 177.7308 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 1.1157 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -1.4016 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -178.0167 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.1399 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 176.1411 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -176.4563 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -0.4551 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -1.6653 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 177.427 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -177.6321 estimate D2E/DX2 ! ! D22 D(13,4,5,10) 1.4602 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 1.6653 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 177.6321 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -177.427 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -1.4602 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 159.6532 estimate D2E/DX2 ! ! D28 D(4,5,10,12) 21.2744 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -21.2744 estimate D2E/DX2 ! ! D30 D(6,5,10,12) -159.6532 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.1399 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 176.4563 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -176.1411 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.4551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.495445 3 6 0 1.201725 0.000000 2.202817 4 6 0 1.202303 -0.047234 3.586334 5 6 0 0.000758 -0.098681 4.299606 6 6 0 -1.201436 -0.065699 3.586334 7 6 0 -1.201583 -0.018461 2.202817 8 1 0 -2.140507 -0.051300 1.658791 9 1 0 -2.149547 -0.143200 4.114011 10 7 0 0.001533 -0.199601 5.684696 11 1 0 -0.852103 0.084274 6.151916 12 1 0 0.850708 0.097354 6.151916 13 1 0 2.151493 -0.110160 4.114011 14 1 0 2.141042 -0.018411 1.658791 15 9 0 -1.086811 0.614929 -0.515268 16 9 0 0.009641 -1.255045 -0.520401 17 9 0 1.077236 0.631553 -0.515268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495445 0.000000 3 C 2.509292 1.394459 0.000000 4 C 3.782797 2.412380 1.384323 0.000000 5 C 4.300738 2.805896 2.418384 1.398254 0.000000 6 C 3.782797 2.412380 2.773737 2.403810 1.398254 7 C 2.509292 1.394459 2.403378 2.773737 2.418384 8 H 2.708503 2.147343 3.386607 3.858733 3.400171 9 H 4.643937 3.390862 3.860594 3.394488 2.158758 10 N 5.688199 4.194003 3.688330 2.422434 1.388762 11 H 6.211220 4.734544 4.452044 3.289391 2.047413 12 H 6.211220 4.734544 3.965864 2.593595 2.047413 13 H 4.643937 3.390862 2.137021 1.087825 2.158758 14 H 2.708503 2.147343 1.085643 2.144175 3.400171 15 F 1.350851 2.366910 3.606039 4.743590 4.987490 16 F 1.358694 2.374630 3.226782 4.443706 4.956786 17 F 1.350851 2.366910 2.793267 4.159271 4.987490 6 7 8 9 10 6 C 0.000000 7 C 1.384323 0.000000 8 H 2.144175 1.085643 0.000000 9 H 1.087825 2.137021 2.456956 0.000000 10 N 2.422434 3.688330 4.562701 2.664090 0.000000 11 H 2.593595 3.965864 4.676167 2.426553 1.013694 12 H 3.289391 4.452044 5.399782 3.634894 1.013694 13 H 3.394488 3.860594 4.944981 4.301166 2.664090 14 H 3.858733 3.386607 4.281675 4.944981 4.562701 15 F 4.159271 2.793267 2.506126 4.809823 6.347244 16 F 4.443706 3.226782 3.289531 5.232215 6.294224 17 F 4.743590 3.606039 3.942929 5.695840 6.347244 11 12 13 14 15 11 H 0.000000 12 H 1.702862 0.000000 13 H 3.634894 2.426553 0.000000 14 H 5.399782 4.676167 2.456956 0.000000 15 F 6.692386 6.962271 5.695840 3.942929 0.000000 16 F 6.859752 6.859752 5.232215 3.289531 2.167726 17 F 6.962271 6.692386 4.809823 2.506126 2.164111 16 17 16 F 0.000000 17 F 2.167726 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.389845 -1.836557 0.000000 2 6 0 -0.050915 -0.380026 0.000000 3 6 0 0.100414 0.311031 1.201689 4 6 0 0.367969 1.669252 1.201905 5 6 0 0.488509 2.373531 -0.000000 6 6 0 0.367969 1.669252 -1.201905 7 6 0 0.100414 0.311031 -1.201689 8 1 0 -0.047843 -0.213031 -2.140838 9 1 0 0.419174 2.199112 -2.150583 10 7 0 0.704132 3.745452 -0.000000 11 1 0 1.092889 4.134692 -0.851431 12 1 0 1.092889 4.134692 0.851431 13 1 0 0.419174 2.199112 2.150583 14 1 0 -0.047843 -0.213031 2.140838 15 9 0 0.100414 -2.479674 -1.082056 16 9 0 -1.730212 -2.058963 -0.000000 17 9 0 0.100414 -2.479674 1.082056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8270788 0.6264764 0.5642837 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.3331097606 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 333 RedAO= T EigKep= 2.16D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') 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') 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(RB3LYP) = -624.854549982 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0035 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70638 -24.70637 -24.70132 -14.34224 -10.42177 Alpha occ. eigenvalues -- -10.23593 -10.19536 -10.19506 -10.19453 -10.18633 Alpha occ. eigenvalues -- -10.18632 -1.31012 -1.22377 -1.21861 -0.94463 Alpha occ. eigenvalues -- -0.87051 -0.77992 -0.76980 -0.70038 -0.64217 Alpha occ. eigenvalues -- -0.63204 -0.59003 -0.58972 -0.57419 -0.53712 Alpha occ. eigenvalues -- -0.53522 -0.47303 -0.46953 -0.46398 -0.45541 Alpha occ. eigenvalues -- -0.44475 -0.43581 -0.43094 -0.42129 -0.40818 Alpha occ. eigenvalues -- -0.40638 -0.37804 -0.36549 -0.33678 -0.27553 Alpha occ. eigenvalues -- -0.23276 Alpha virt. eigenvalues -- -0.03135 -0.02783 -0.01239 0.01175 0.01252 Alpha virt. eigenvalues -- 0.03783 0.04086 0.04838 0.05636 0.06865 Alpha virt. eigenvalues -- 0.07233 0.07275 0.08156 0.09771 0.10593 Alpha virt. eigenvalues -- 0.11220 0.11389 0.12208 0.12548 0.13215 Alpha virt. eigenvalues -- 0.13848 0.13886 0.14995 0.15270 0.15999 Alpha virt. eigenvalues -- 0.16302 0.17411 0.18641 0.19215 0.19468 Alpha virt. eigenvalues -- 0.19640 0.19907 0.21162 0.21188 0.21339 Alpha virt. eigenvalues -- 0.21896 0.22687 0.23224 0.23847 0.24664 Alpha virt. eigenvalues -- 0.25079 0.25350 0.25352 0.26359 0.27717 Alpha virt. eigenvalues -- 0.28159 0.28482 0.29885 0.33095 0.33908 Alpha virt. eigenvalues -- 0.34761 0.35515 0.35599 0.36243 0.36595 Alpha virt. eigenvalues -- 0.37716 0.39491 0.40035 0.43761 0.44267 Alpha virt. eigenvalues -- 0.45350 0.45946 0.48502 0.49309 0.50778 Alpha virt. eigenvalues -- 0.50896 0.51159 0.52007 0.52099 0.53500 Alpha virt. eigenvalues -- 0.53943 0.56688 0.57518 0.59782 0.60127 Alpha virt. eigenvalues -- 0.60339 0.62465 0.63549 0.64547 0.65242 Alpha virt. eigenvalues -- 0.65383 0.65834 0.68024 0.68944 0.70190 Alpha virt. eigenvalues -- 0.70657 0.72638 0.73477 0.75025 0.75155 Alpha virt. eigenvalues -- 0.75993 0.76997 0.78606 0.80600 0.81031 Alpha virt. eigenvalues -- 0.81980 0.82583 0.83736 0.85170 0.85357 Alpha virt. eigenvalues -- 0.85359 0.86520 0.89519 0.89875 0.98986 Alpha virt. eigenvalues -- 1.00000 1.02343 1.02855 1.04370 1.09241 Alpha virt. eigenvalues -- 1.11689 1.14779 1.15777 1.17043 1.17393 Alpha virt. eigenvalues -- 1.20932 1.24595 1.25596 1.26557 1.28677 Alpha virt. eigenvalues -- 1.29242 1.29832 1.32549 1.32943 1.33824 Alpha virt. eigenvalues -- 1.37245 1.37960 1.38077 1.39526 1.40692 Alpha virt. eigenvalues -- 1.41424 1.42887 1.44153 1.44911 1.46754 Alpha virt. eigenvalues -- 1.46841 1.49586 1.50912 1.51447 1.52357 Alpha virt. eigenvalues -- 1.53496 1.60022 1.63326 1.63515 1.65177 Alpha virt. eigenvalues -- 1.68865 1.69290 1.74757 1.75240 1.77245 Alpha virt. eigenvalues -- 1.81891 1.83927 1.87777 1.90902 1.96733 Alpha virt. eigenvalues -- 1.97446 1.99069 1.99408 1.99956 2.05394 Alpha virt. eigenvalues -- 2.06480 2.07443 2.07936 2.11863 2.15620 Alpha virt. eigenvalues -- 2.16229 2.16989 2.21660 2.24744 2.25450 Alpha virt. eigenvalues -- 2.28276 2.36089 2.38339 2.41779 2.50420 Alpha virt. eigenvalues -- 2.51363 2.56374 2.58416 2.58784 2.60494 Alpha virt. eigenvalues -- 2.62976 2.63339 2.66877 2.73263 2.73355 Alpha virt. eigenvalues -- 2.74478 2.76080 2.78939 2.80330 2.81840 Alpha virt. eigenvalues -- 2.83879 2.84661 2.86882 2.90563 2.97020 Alpha virt. eigenvalues -- 3.05407 3.06494 3.08591 3.13112 3.13619 Alpha virt. eigenvalues -- 3.13710 3.14702 3.19380 3.21606 3.23839 Alpha virt. eigenvalues -- 3.29264 3.31622 3.32859 3.36845 3.37235 Alpha virt. eigenvalues -- 3.38035 3.39470 3.44157 3.45143 3.45898 Alpha virt. eigenvalues -- 3.47146 3.50687 3.52684 3.53809 3.54185 Alpha virt. eigenvalues -- 3.56557 3.58692 3.59648 3.61586 3.64196 Alpha virt. eigenvalues -- 3.64253 3.66485 3.70347 3.71925 3.76619 Alpha virt. eigenvalues -- 3.79728 3.80973 3.85094 3.90280 3.92906 Alpha virt. eigenvalues -- 3.93916 3.95915 3.96726 4.00984 4.08052 Alpha virt. eigenvalues -- 4.08798 4.17458 4.22063 4.26230 4.36203 Alpha virt. eigenvalues -- 4.52375 4.65819 4.79759 4.81097 4.85374 Alpha virt. eigenvalues -- 4.96717 5.01295 5.04103 5.12171 5.28861 Alpha virt. eigenvalues -- 5.36776 5.39325 6.35541 6.36416 6.39925 Alpha virt. eigenvalues -- 6.41417 6.41849 6.43748 6.47518 6.75170 Alpha virt. eigenvalues -- 6.76818 9.03155 9.03850 9.04966 9.15079 Alpha virt. eigenvalues -- 9.15778 9.16308 9.16618 9.26373 9.27346 Alpha virt. eigenvalues -- 9.43788 9.59794 9.62452 9.66876 9.80544 Alpha virt. eigenvalues -- 9.81496 23.63736 23.87732 24.02725 24.02777 Alpha virt. eigenvalues -- 24.11583 24.12070 24.16719 35.69169 66.83418 Alpha virt. eigenvalues -- 66.84954 66.87528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903051 -0.408579 -0.100304 0.154323 -0.154534 0.154323 2 C -0.408579 13.032118 -1.419770 -1.178200 -1.594189 -1.178200 3 C -0.100304 -1.419770 16.827823 -0.884549 0.209163 -1.542507 4 C 0.154323 -1.178200 -0.884549 8.478455 0.343511 0.318405 5 C -0.154534 -1.594189 0.209163 0.343511 6.404217 0.343511 6 C 0.154323 -1.178200 -1.542507 0.318405 0.343511 8.478455 7 C -0.100304 -1.419770 -7.040222 -1.542507 0.209163 -0.884549 8 H -0.002787 -0.099422 0.006757 -0.006013 0.038614 -0.047389 9 H 0.000919 0.042798 -0.008086 -0.017084 -0.146194 0.452315 10 N 0.009775 0.018041 0.031860 -0.088429 0.165721 -0.088429 11 H 0.000160 0.003036 -0.006300 0.029453 -0.028636 -0.016928 12 H 0.000160 0.003036 0.003019 -0.016928 -0.028636 0.029453 13 H 0.000919 0.042798 0.012524 0.452315 -0.146194 -0.017084 14 H -0.002787 -0.099422 0.444363 -0.047389 0.038614 -0.006013 15 F 0.165988 -0.060027 0.096881 0.002843 0.011501 0.060484 16 F 0.229145 0.258836 -0.131291 -0.010005 -0.011745 -0.010005 17 F 0.165988 -0.060027 -0.123968 0.060484 0.011501 0.002843 7 8 9 10 11 12 1 C -0.100304 -0.002787 0.000919 0.009775 0.000160 0.000160 2 C -1.419770 -0.099422 0.042798 0.018041 0.003036 0.003036 3 C -7.040222 0.006757 -0.008086 0.031860 -0.006300 0.003019 4 C -1.542507 -0.006013 -0.017084 -0.088429 0.029453 -0.016928 5 C 0.209163 0.038614 -0.146194 0.165721 -0.028636 -0.028636 6 C -0.884549 -0.047389 0.452315 -0.088429 -0.016928 0.029453 7 C 16.827823 0.444363 0.012524 0.031860 0.003019 -0.006300 8 H 0.444363 0.559658 -0.006383 -0.000942 -0.000032 0.000033 9 H 0.012524 -0.006383 0.588760 -0.005693 0.006732 -0.000017 10 N 0.031860 -0.000942 -0.005693 6.702952 0.362856 0.362856 11 H 0.003019 -0.000032 0.006732 0.362856 0.453938 -0.033061 12 H -0.006300 0.000033 -0.000017 0.362856 -0.033061 0.453938 13 H -0.008086 0.000078 -0.000339 -0.005693 -0.000017 0.006732 14 H 0.006757 -0.000346 0.000078 -0.000942 0.000033 -0.000032 15 F -0.123968 0.006633 0.000026 -0.000060 0.000000 -0.000000 16 F -0.131291 0.001088 0.000015 0.000037 0.000001 0.000001 17 F 0.096881 0.000294 0.000023 -0.000060 -0.000000 0.000000 13 14 15 16 17 1 C 0.000919 -0.002787 0.165988 0.229145 0.165988 2 C 0.042798 -0.099422 -0.060027 0.258836 -0.060027 3 C 0.012524 0.444363 0.096881 -0.131291 -0.123968 4 C 0.452315 -0.047389 0.002843 -0.010005 0.060484 5 C -0.146194 0.038614 0.011501 -0.011745 0.011501 6 C -0.017084 -0.006013 0.060484 -0.010005 0.002843 7 C -0.008086 0.006757 -0.123968 -0.131291 0.096881 8 H 0.000078 -0.000346 0.006633 0.001088 0.000294 9 H -0.000339 0.000078 0.000026 0.000015 0.000023 10 N -0.005693 -0.000942 -0.000060 0.000037 -0.000060 11 H -0.000017 0.000033 0.000000 0.000001 -0.000000 12 H 0.006732 -0.000032 -0.000000 0.000001 0.000000 13 H 0.588760 -0.006383 0.000023 0.000015 0.000026 14 H -0.006383 0.559658 0.000294 0.001088 0.006633 15 F 0.000023 0.000294 9.161642 -0.012267 0.007752 16 F 0.000015 0.001088 -0.012267 9.107700 -0.012267 17 F 0.000026 0.006633 0.007752 -0.012267 9.161642 Mulliken charges: 1 1 C 0.984546 2 C 0.116942 3 C -0.375392 4 C -0.048685 5 C 0.334614 6 C -0.048685 7 C -0.375392 8 H 0.105797 9 H 0.079607 10 N -0.495709 11 H 0.225748 12 H 0.225748 13 H 0.079607 14 H 0.105797 15 F -0.317745 16 F -0.279053 17 F -0.317745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.984546 2 C 0.116942 3 C -0.269595 4 C 0.030922 5 C 0.334614 6 C 0.030922 7 C -0.269595 10 N -0.044213 15 F -0.317745 16 F -0.279053 17 F -0.317745 Electronic spatial extent (au): = 1895.3270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7375 Y= 4.5300 Z= -0.0000 Tot= 4.8517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4127 YY= -57.2587 ZZ= -56.0410 XY= 5.8078 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8419 YY= 2.3121 ZZ= 3.5298 XY= 5.8078 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4040 YYY= 19.9226 ZZZ= 0.0000 XYY= 29.3693 XXY= -7.8734 XXZ= -0.0000 XZZ= -1.3124 YZZ= 1.2416 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.7659 YYYY= -1507.7480 ZZZZ= -360.5964 XXXY= -166.9119 XXXZ= -0.0000 YYYX= -31.9007 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -296.9497 XXZZ= -102.8987 YYZZ= -304.9305 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -40.2555 N-N= 6.163331097606D+02 E-N=-2.703420011622D+03 KE= 6.226965161380D+02 Symmetry A' KE= 4.311074509050D+02 Symmetry A" KE= 1.915890652330D+02 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 -0.000007905 0.001029079 0.000301577 2 6 -0.000035434 0.004612809 0.001787999 3 6 0.000321186 -0.004733163 -0.002791118 4 6 0.005557382 -0.003774917 -0.001706016 5 6 -0.000042156 0.005487906 0.003832082 6 6 -0.005498734 -0.003859847 -0.001706016 7 6 -0.000248436 -0.004737539 -0.002791118 8 1 0.001305876 0.002278200 0.001884718 9 1 0.002352004 0.002108752 -0.000124649 10 7 -0.000000998 0.000129904 0.001450934 11 1 0.005238035 -0.000677415 -0.000789478 12 1 -0.005227010 -0.000757804 -0.000789478 13 1 -0.002384122 0.002072371 -0.000124649 14 1 -0.001340720 0.002257869 0.001884718 15 9 -0.002467470 -0.000569636 -0.000027520 16 9 0.000002573 -0.000334907 -0.000264463 17 9 0.002475929 -0.000531662 -0.000027520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005557382 RMS 0.002582621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004964518 RMS 0.001364341 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00826 0.01625 0.01840 0.02036 0.02130 Eigenvalues --- 0.02186 0.02192 0.02222 0.02227 0.02245 Eigenvalues --- 0.02248 0.03809 0.10637 0.10639 0.15955 Eigenvalues --- 0.15959 0.15976 0.15982 0.16000 0.16000 Eigenvalues --- 0.22002 0.22961 0.24001 0.24997 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.32860 0.35065 Eigenvalues --- 0.35065 0.35321 0.35321 0.42330 0.42768 Eigenvalues --- 0.45360 0.45360 0.46194 0.46252 0.47187 Eigenvalues --- 0.47535 0.48320 0.53212 0.54841 0.54841 RFO step: Lambda=-1.53237224D-03 EMin= 8.26195358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01872899 RMS(Int)= 0.00062914 Iteration 2 RMS(Cart)= 0.00065022 RMS(Int)= 0.00033056 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00033056 ClnCor: largest displacement from symmetrization is 6.41D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82598 0.00002 0.00000 0.00005 0.00005 2.82604 R2 2.55274 0.00174 0.00000 0.00316 0.00316 2.55590 R3 2.56756 0.00041 0.00000 0.00077 0.00077 2.56833 R4 2.55274 0.00174 0.00000 0.00316 0.00316 2.55590 R5 2.63515 -0.00040 0.00000 -0.00115 -0.00115 2.63399 R6 2.63515 -0.00040 0.00000 -0.00115 -0.00115 2.63399 R7 2.61599 0.00001 0.00000 0.00002 0.00002 2.61601 R8 2.05157 -0.00214 0.00000 -0.00604 -0.00604 2.04553 R9 2.64232 0.00267 0.00000 0.00610 0.00610 2.64841 R10 2.05569 -0.00226 0.00000 -0.00642 -0.00642 2.04927 R11 2.64232 0.00267 0.00000 0.00610 0.00610 2.64841 R12 2.62438 -0.00003 0.00000 -0.00007 -0.00007 2.62431 R13 2.61599 0.00001 0.00000 0.00002 0.00002 2.61601 R14 2.05569 -0.00226 0.00000 -0.00642 -0.00642 2.04927 R15 2.05157 -0.00214 0.00000 -0.00604 -0.00604 2.04553 R16 1.91560 -0.00496 0.00000 -0.01091 -0.01091 1.90470 R17 1.91560 -0.00496 0.00000 -0.01091 -0.01091 1.90470 A1 1.96215 -0.00068 0.00000 -0.00098 -0.00099 1.96116 A2 1.96386 -0.00009 0.00000 -0.00380 -0.00381 1.96004 A3 1.96215 -0.00068 0.00000 -0.00098 -0.00099 1.96116 A4 1.85470 -0.00035 0.00000 -0.00452 -0.00453 1.85016 A5 1.85799 0.00229 0.00000 0.01537 0.01536 1.87334 A6 1.85470 -0.00035 0.00000 -0.00452 -0.00453 1.85016 A7 2.10281 -0.00045 0.00000 -0.00120 -0.00141 2.10140 A8 2.10281 -0.00045 0.00000 -0.00120 -0.00141 2.10140 A9 2.07746 0.00089 0.00000 0.00211 0.00231 2.07977 A10 2.10289 0.00022 0.00000 0.00098 0.00039 2.10328 A11 2.08453 0.00087 0.00000 0.00729 0.00629 2.09082 A12 2.09425 -0.00100 0.00000 -0.00431 -0.00531 2.08895 A13 2.10681 -0.00038 0.00000 -0.00045 -0.00081 2.10600 A14 2.07960 0.00122 0.00000 0.00833 0.00756 2.08715 A15 2.09466 -0.00074 0.00000 -0.00386 -0.00464 2.09003 A16 2.06888 -0.00051 0.00000 -0.00118 -0.00108 2.06780 A17 2.10710 0.00025 0.00000 0.00035 0.00004 2.10714 A18 2.10710 0.00025 0.00000 0.00035 0.00004 2.10714 A19 2.10681 -0.00038 0.00000 -0.00045 -0.00081 2.10600 A20 2.09466 -0.00074 0.00000 -0.00386 -0.00464 2.09003 A21 2.07960 0.00122 0.00000 0.00833 0.00756 2.08715 A22 2.10289 0.00022 0.00000 0.00098 0.00039 2.10328 A23 2.08453 0.00087 0.00000 0.00729 0.00629 2.09082 A24 2.09425 -0.00100 0.00000 -0.00431 -0.00531 2.08895 A25 2.02514 0.00131 0.00000 0.00583 0.00583 2.03097 A26 2.02514 0.00131 0.00000 0.00583 0.00583 2.03097 A27 1.99430 -0.00233 0.00000 -0.01749 -0.01749 1.97681 D1 -2.62669 -0.00120 0.00000 -0.02069 -0.02063 -2.64732 D2 0.53026 -0.00080 0.00000 0.00214 0.00208 0.53235 D3 1.56311 -0.00020 0.00000 -0.01142 -0.01136 1.55176 D4 -1.56311 0.00020 0.00000 0.01142 0.01136 -1.55176 D5 -0.53026 0.00080 0.00000 -0.00214 -0.00208 -0.53235 D6 2.62669 0.00120 0.00000 0.02069 0.02063 2.64732 D7 -3.10199 -0.00063 0.00000 -0.02371 -0.02383 -3.12582 D8 -0.01947 0.00117 0.00000 0.05334 0.05355 0.03408 D9 0.02446 -0.00104 0.00000 -0.04624 -0.04629 -0.02183 D10 3.10698 0.00077 0.00000 0.03081 0.03108 3.13806 D11 3.10199 0.00063 0.00000 0.02371 0.02383 3.12582 D12 0.01947 -0.00117 0.00000 -0.05334 -0.05355 -0.03408 D13 -0.02446 0.00104 0.00000 0.04624 0.04629 0.02183 D14 -3.10698 -0.00077 0.00000 -0.03081 -0.03108 -3.13806 D15 0.00244 0.00008 0.00000 0.00332 0.00329 0.00573 D16 3.07424 0.00162 0.00000 0.06945 0.06959 -3.13935 D17 -3.07974 -0.00180 0.00000 -0.07456 -0.07439 3.12905 D18 -0.00794 -0.00026 0.00000 -0.00842 -0.00810 -0.01604 D19 -0.02907 0.00091 0.00000 0.03949 0.03946 0.01040 D20 3.09669 0.00018 0.00000 0.00506 0.00494 3.10163 D21 -3.10027 -0.00072 0.00000 -0.02770 -0.02743 -3.12769 D22 0.02548 -0.00145 0.00000 -0.06213 -0.06195 -0.03646 D23 0.02907 -0.00091 0.00000 -0.03949 -0.03946 -0.01040 D24 3.10027 0.00072 0.00000 0.02770 0.02743 3.12769 D25 -3.09669 -0.00018 0.00000 -0.00506 -0.00494 -3.10163 D26 -0.02548 0.00145 0.00000 0.06213 0.06195 0.03646 D27 2.78647 0.00008 0.00000 0.01022 0.01028 2.79675 D28 0.37131 0.00067 0.00000 0.02498 0.02504 0.39634 D29 -0.37131 -0.00067 0.00000 -0.02498 -0.02504 -0.39634 D30 -2.78647 -0.00008 0.00000 -0.01022 -0.01028 -2.79675 D31 -0.00244 -0.00008 0.00000 -0.00332 -0.00329 -0.00573 D32 3.07974 0.00180 0.00000 0.07456 0.07439 -3.12905 D33 -3.07424 -0.00162 0.00000 -0.06945 -0.06959 3.13935 D34 0.00794 0.00026 0.00000 0.00842 0.00810 0.01604 Item Value Threshold Converged? Maximum Force 0.004965 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.069833 0.001800 NO RMS Displacement 0.018715 0.001200 NO Predicted change in Energy=-8.057817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000083 0.010782 -0.001035 2 6 0 0.000095 -0.012377 1.494260 3 6 0 1.202298 -0.036950 2.199185 4 6 0 1.204920 -0.077228 3.582930 5 6 0 0.000775 -0.100934 4.299604 6 6 0 -1.203591 -0.095729 3.582930 7 6 0 -1.201589 -0.055416 2.199185 8 1 0 -2.141173 -0.040188 1.661932 9 1 0 -2.147281 -0.126827 4.116285 10 7 0 0.001452 -0.188995 5.685534 11 1 0 -0.842580 0.102551 6.152993 12 1 0 0.840905 0.115483 6.152993 13 1 0 2.148976 -0.093824 4.116285 14 1 0 2.141537 -0.007289 1.661932 15 9 0 -1.094409 0.624498 -0.506126 16 9 0 0.009514 -1.238478 -0.536211 17 9 0 1.084686 0.641237 -0.506126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495474 0.000000 3 C 2.507781 1.393849 0.000000 4 C 3.782140 2.412126 1.384333 0.000000 5 C 4.302089 2.806741 2.420642 1.401480 0.000000 6 C 3.782140 2.412126 2.776060 2.408582 1.401480 7 C 2.507781 1.393849 2.403957 2.776060 2.420642 8 H 2.711517 2.148002 3.386362 3.858489 3.398373 9 H 4.645613 3.391067 3.860444 3.394728 2.156020 10 N 5.690077 4.194994 3.690498 2.425236 1.388725 11 H 6.212108 4.735726 4.453491 3.290866 2.046389 12 H 6.212108 4.735726 3.973215 2.602858 2.046389 13 H 4.645613 3.391067 2.138856 1.084429 2.156020 14 H 2.711517 2.148002 1.082447 2.138311 3.398373 15 F 1.352521 2.367508 3.609859 4.743386 4.982039 16 F 1.359101 2.371967 3.216955 4.443515 4.967815 17 F 1.352521 2.367508 2.791501 4.153435 4.982039 6 7 8 9 10 6 C 0.000000 7 C 1.384333 0.000000 8 H 2.138311 1.082447 0.000000 9 H 1.084429 2.138856 2.455889 0.000000 10 N 2.425236 3.690498 4.560960 2.661477 0.000000 11 H 2.602858 3.973215 4.677216 2.429617 1.007922 12 H 3.290866 4.453491 5.393204 3.624383 1.007922 13 H 3.394728 3.860444 4.942884 4.296384 2.661477 14 H 3.858489 3.386362 4.282836 4.942884 4.560960 15 F 4.153435 2.791501 2.497599 4.799970 6.340294 16 F 4.443515 3.216955 3.300483 5.247214 6.309643 17 F 4.743386 3.609859 3.946008 5.692294 6.340294 11 12 13 14 15 11 H 0.000000 12 H 1.683534 0.000000 13 H 3.624383 2.429617 0.000000 14 H 5.393204 4.677216 2.455889 0.000000 15 F 6.684289 6.953301 5.692294 3.946008 0.000000 16 F 6.875309 6.875309 5.247214 3.300483 2.165694 17 F 6.953301 6.684289 4.799970 2.497599 2.179158 16 17 16 F 0.000000 17 F 2.165694 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.407186 -1.833501 0.000000 2 6 0 -0.065602 -0.377560 0.000000 3 6 0 0.073230 0.314385 1.201979 4 6 0 0.371034 1.666305 1.204291 5 6 0 0.531495 2.364934 -0.000000 6 6 0 0.371034 1.666305 -1.204291 7 6 0 0.073230 0.314385 -1.201979 8 1 0 -0.035801 -0.212167 -2.141418 9 1 0 0.477754 2.189417 -2.148192 10 7 0 0.783500 3.730602 -0.000000 11 1 0 1.186362 4.111440 -0.841767 12 1 0 1.186362 4.111440 0.841767 13 1 0 0.477754 2.189417 2.148192 14 1 0 -0.035801 -0.212167 2.141418 15 9 0 0.073230 -2.474852 -1.089579 16 9 0 -1.749186 -2.048419 0.000000 17 9 0 0.073230 -2.474852 1.089579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8216110 0.6270028 0.5640132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2163320008 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 333 RedAO= T EigKep= 2.17D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198947/Gau-1547749.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 0.000000 0.000000 0.006939 Ang= 0.80 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') 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') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -624.855258878 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0034 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 0.000010857 -0.001413358 0.000772690 2 6 -0.000000341 0.000044336 0.000486998 3 6 -0.000483402 0.001104242 -0.000263702 4 6 0.000645422 -0.000378804 -0.000400220 5 6 0.000004823 -0.000627913 0.000574989 6 6 -0.000639527 -0.000388675 -0.000400220 7 6 0.000466381 0.001111538 -0.000263702 8 1 -0.000054570 -0.000047839 0.000183334 9 1 0.000227210 0.000157030 0.000213203 10 7 0.000005661 -0.000736903 -0.001426634 11 1 -0.000156395 0.000386226 0.000490161 12 1 0.000150443 0.000388583 0.000490161 13 1 -0.000229595 0.000153521 0.000213203 14 1 0.000055298 -0.000046995 0.000183334 15 9 0.000722639 0.000464258 -0.000093013 16 9 0.000004781 -0.000622347 -0.000667566 17 9 -0.000729686 0.000453101 -0.000093013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426634 RMS 0.000525759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937474 RMS 0.000301852 Search for a local minimum. Step number 2 out of a maximum of 88 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= -7.09D-04 DEPred=-8.06D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7340D-01 Trust test= 8.80D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00826 0.01621 0.01840 0.01958 0.02055 Eigenvalues --- 0.02152 0.02185 0.02220 0.02233 0.02245 Eigenvalues --- 0.02732 0.03812 0.10741 0.11159 0.15493 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16007 Eigenvalues --- 0.21999 0.22960 0.23972 0.24941 0.24966 Eigenvalues --- 0.24981 0.25000 0.25167 0.32860 0.34904 Eigenvalues --- 0.35065 0.35267 0.35321 0.42070 0.42776 Eigenvalues --- 0.45360 0.45581 0.46197 0.46250 0.47186 Eigenvalues --- 0.47572 0.48324 0.53229 0.54841 0.54976 RFO step: Lambda=-7.95556653D-05 EMin= 8.26195358D-03 Quartic linear search produced a step of -0.06936. Iteration 1 RMS(Cart)= 0.00965695 RMS(Int)= 0.00003567 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002314 ClnCor: largest displacement from symmetrization is 8.50D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82604 0.00006 -0.00000 0.00019 0.00018 2.82622 R2 2.55590 -0.00034 -0.00022 -0.00019 -0.00041 2.55549 R3 2.56833 0.00084 -0.00005 0.00155 0.00150 2.56983 R4 2.55590 -0.00034 -0.00022 -0.00019 -0.00041 2.55549 R5 2.63399 -0.00023 0.00008 -0.00063 -0.00055 2.63344 R6 2.63399 -0.00023 0.00008 -0.00063 -0.00055 2.63344 R7 2.61601 -0.00011 -0.00000 -0.00020 -0.00020 2.61581 R8 2.04553 -0.00004 0.00042 -0.00085 -0.00043 2.04509 R9 2.64841 0.00015 -0.00042 0.00106 0.00065 2.64906 R10 2.04927 -0.00010 0.00045 -0.00104 -0.00060 2.04868 R11 2.64841 0.00015 -0.00042 0.00106 0.00065 2.64906 R12 2.62431 -0.00045 0.00000 -0.00088 -0.00088 2.62343 R13 2.61601 -0.00011 -0.00000 -0.00020 -0.00020 2.61581 R14 2.04927 -0.00010 0.00045 -0.00104 -0.00060 2.04868 R15 2.04553 -0.00004 0.00042 -0.00085 -0.00043 2.04509 R16 1.90470 0.00047 0.00076 -0.00037 0.00039 1.90509 R17 1.90470 0.00047 0.00076 -0.00037 0.00039 1.90509 A1 1.96116 0.00007 0.00007 -0.00079 -0.00073 1.96043 A2 1.96004 0.00086 0.00026 0.00460 0.00486 1.96490 A3 1.96116 0.00007 0.00007 -0.00079 -0.00073 1.96043 A4 1.85016 -0.00007 0.00031 0.00086 0.00117 1.85133 A5 1.87334 -0.00094 -0.00107 -0.00492 -0.00599 1.86736 A6 1.85016 -0.00007 0.00031 0.00086 0.00117 1.85133 A7 2.10140 -0.00007 0.00010 -0.00043 -0.00030 2.10110 A8 2.10140 -0.00007 0.00010 -0.00043 -0.00030 2.10110 A9 2.07977 0.00014 -0.00016 0.00074 0.00053 2.08030 A10 2.10328 0.00004 -0.00003 0.00022 0.00020 2.10347 A11 2.09082 0.00017 -0.00044 0.00172 0.00136 2.09218 A12 2.08895 -0.00021 0.00037 -0.00188 -0.00145 2.08750 A13 2.10600 -0.00014 0.00006 -0.00062 -0.00055 2.10545 A14 2.08715 0.00037 -0.00052 0.00282 0.00235 2.08950 A15 2.09003 -0.00023 0.00032 -0.00217 -0.00180 2.08823 A16 2.06780 0.00007 0.00007 0.00034 0.00041 2.06820 A17 2.10714 -0.00003 -0.00000 -0.00010 -0.00008 2.10705 A18 2.10714 -0.00003 -0.00000 -0.00010 -0.00008 2.10705 A19 2.10600 -0.00014 0.00006 -0.00062 -0.00055 2.10545 A20 2.09003 -0.00023 0.00032 -0.00217 -0.00180 2.08823 A21 2.08715 0.00037 -0.00052 0.00282 0.00235 2.08950 A22 2.10328 0.00004 -0.00003 0.00022 0.00020 2.10347 A23 2.09082 0.00017 -0.00044 0.00172 0.00136 2.09218 A24 2.08895 -0.00021 0.00037 -0.00188 -0.00145 2.08750 A25 2.03097 0.00019 -0.00040 0.00070 0.00029 2.03126 A26 2.03097 0.00019 -0.00040 0.00070 0.00029 2.03126 A27 1.97681 -0.00047 0.00121 -0.00636 -0.00515 1.97166 D1 -2.64732 0.00055 0.00143 0.00188 0.00331 -2.64402 D2 0.53235 0.00057 -0.00014 0.00569 0.00555 0.53789 D3 1.55176 -0.00001 0.00079 -0.00190 -0.00112 1.55064 D4 -1.55176 0.00001 -0.00079 0.00190 0.00112 -1.55064 D5 -0.53235 -0.00057 0.00014 -0.00569 -0.00555 -0.53789 D6 2.64732 -0.00055 -0.00143 -0.00188 -0.00331 2.64402 D7 -3.12582 0.00050 0.00165 0.01828 0.01994 -3.10588 D8 0.03408 0.00016 -0.00371 0.01414 0.01041 0.04449 D9 -0.02183 0.00048 0.00321 0.01449 0.01771 -0.00412 D10 3.13806 0.00014 -0.00216 0.01036 0.00818 -3.13694 D11 3.12582 -0.00050 -0.00165 -0.01828 -0.01994 3.10588 D12 -0.03408 -0.00016 0.00371 -0.01414 -0.01041 -0.04449 D13 0.02183 -0.00048 -0.00321 -0.01449 -0.01771 0.00412 D14 -3.13806 -0.00014 0.00216 -0.01036 -0.00818 3.13694 D15 0.00573 -0.00016 -0.00023 -0.00615 -0.00638 -0.00064 D16 -3.13935 -0.00013 -0.00483 0.00335 -0.00148 -3.14083 D17 3.12905 0.00018 0.00516 -0.00199 0.00315 3.13220 D18 -0.01604 0.00020 0.00056 0.00751 0.00805 -0.00799 D19 0.01040 -0.00016 -0.00274 -0.00232 -0.00506 0.00534 D20 3.10163 0.00000 -0.00034 0.00095 0.00061 3.10224 D21 -3.12769 -0.00019 0.00190 -0.01185 -0.00996 -3.13765 D22 -0.03646 -0.00002 0.00430 -0.00858 -0.00429 -0.04075 D23 -0.01040 0.00016 0.00274 0.00232 0.00506 -0.00534 D24 3.12769 0.00019 -0.00190 0.01185 0.00996 3.13765 D25 -3.10163 -0.00000 0.00034 -0.00095 -0.00061 -3.10224 D26 0.03646 0.00002 -0.00430 0.00858 0.00429 0.04075 D27 2.79675 -0.00023 -0.00071 -0.00618 -0.00690 2.78986 D28 0.39634 0.00006 -0.00174 0.00282 0.00108 0.39743 D29 -0.39634 -0.00006 0.00174 -0.00282 -0.00108 -0.39743 D30 -2.79675 0.00023 0.00071 0.00618 0.00690 -2.78986 D31 -0.00573 0.00016 0.00023 0.00615 0.00638 0.00064 D32 -3.12905 -0.00018 -0.00516 0.00199 -0.00315 -3.13220 D33 3.13935 0.00013 0.00483 -0.00335 0.00148 3.14083 D34 0.01604 -0.00020 -0.00056 -0.00751 -0.00805 0.00799 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.029222 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-4.384122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000009 0.001107 -0.001052 2 6 0 0.000046 -0.006035 1.494502 3 6 0 1.202137 -0.024400 2.199228 4 6 0 1.205332 -0.073630 3.582573 5 6 0 0.000807 -0.105096 4.298980 6 6 0 -1.204059 -0.092139 3.582573 7 6 0 -1.201620 -0.042864 2.199228 8 1 0 -2.141611 -0.024729 1.663242 9 1 0 -2.146476 -0.119684 4.117730 10 7 0 0.001547 -0.201374 5.683897 11 1 0 -0.841229 0.090736 6.153708 12 1 0 0.839736 0.103649 6.153708 13 1 0 2.148061 -0.086694 4.117730 14 1 0 2.141738 0.008175 1.663242 15 9 0 -1.091752 0.614295 -0.511763 16 9 0 0.009617 -1.251996 -0.529213 17 9 0 1.082186 0.630995 -0.511763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495571 0.000000 3 C 2.507396 1.393556 0.000000 4 C 3.781640 2.411913 1.384225 0.000000 5 C 4.301343 2.806227 2.420467 1.401824 0.000000 6 C 3.781640 2.411913 2.776330 2.409463 1.401824 7 C 2.507396 1.393556 2.403828 2.776330 2.420467 8 H 2.712379 2.148376 3.386433 3.858530 3.397577 9 H 4.646104 3.391430 3.860432 3.394574 2.154969 10 N 5.688553 4.193946 3.689939 2.425073 1.388259 11 H 6.212628 4.735536 4.452697 3.290314 2.046312 12 H 6.212628 4.735536 3.973115 2.603041 2.046312 13 H 4.646104 3.391430 2.139931 1.084113 2.154969 14 H 2.712379 2.148376 1.082217 2.137143 3.397577 15 F 1.352305 2.366840 3.608230 4.744831 4.985424 16 F 1.359895 2.376538 3.220789 4.441291 4.962550 17 F 1.352305 2.366840 2.791666 4.156350 4.985424 6 7 8 9 10 6 C 0.000000 7 C 1.384225 0.000000 8 H 2.137143 1.082217 0.000000 9 H 1.084113 2.139931 2.456330 0.000000 10 N 2.425073 3.689939 4.559605 2.659615 0.000000 11 H 2.603041 3.973115 4.676388 2.427581 1.008128 12 H 3.290314 4.452697 5.391586 3.621125 1.008128 13 H 3.394574 3.860432 4.942635 4.294664 2.659615 14 H 3.858530 3.386433 4.283475 4.942635 4.559605 15 F 4.156350 2.791666 2.498239 4.804516 6.344037 16 F 4.441291 3.220789 3.307692 5.246423 6.301317 17 F 4.744831 3.608230 3.943790 5.693854 6.344037 11 12 13 14 15 11 H 0.000000 12 H 1.681015 0.000000 13 H 3.621125 2.427581 0.000000 14 H 5.391586 4.676388 2.456330 0.000000 15 F 6.690693 6.958441 5.693854 3.943790 0.000000 16 F 6.869374 6.869374 5.246423 3.307692 2.167109 17 F 6.958441 6.690693 4.804516 2.498239 2.174001 16 17 16 F 0.000000 17 F 2.167109 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.398377 -1.834657 0.000000 2 6 0 -0.053429 -0.379410 0.000000 3 6 0 0.085563 0.312024 1.201914 4 6 0 0.363180 1.668121 1.204731 5 6 0 0.510156 2.369641 -0.000000 6 6 0 0.363180 1.668121 -1.204731 7 6 0 0.085563 0.312024 -1.201914 8 1 0 -0.015906 -0.214880 -2.141737 9 1 0 0.469363 2.193031 -2.147332 10 7 0 0.742436 3.738330 -0.000000 11 1 0 1.143171 4.124699 -0.840508 12 1 0 1.143171 4.124699 0.840508 13 1 0 0.469363 2.193031 2.147332 14 1 0 -0.015906 -0.214880 2.141737 15 9 0 0.085563 -2.477276 -1.087001 16 9 0 -1.740607 -2.053138 0.000000 17 9 0 0.085563 -2.477276 1.087001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8220225 0.6267892 0.5640763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2047782696 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 333 RedAO= T EigKep= 2.18D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198947/Gau-1547749.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003461 Ang= -0.40 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') 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') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -624.855300845 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0034 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 -0.000001310 0.000170551 0.000045290 2 6 0.000000659 -0.000085795 -0.000054925 3 6 -0.000137753 -0.000133169 0.000034590 4 6 -0.000068905 0.000167749 -0.000098388 5 6 0.000000452 -0.000058878 0.000021149 6 6 0.000066320 0.000168788 -0.000098388 7 6 0.000139783 -0.000131037 0.000034590 8 1 -0.000097626 -0.000041062 -0.000065518 9 1 -0.000060742 0.000045155 0.000098280 10 7 0.000004487 -0.000584072 -0.000513051 11 1 -0.000290409 0.000206923 0.000223472 12 1 0.000287195 0.000211359 0.000223472 13 1 0.000060041 0.000046083 0.000098280 14 1 0.000098246 -0.000039557 -0.000065518 15 9 -0.000299125 -0.000093998 -0.000075203 16 9 -0.000001846 0.000240352 0.000267073 17 9 0.000300534 -0.000089391 -0.000075203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584072 RMS 0.000175107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406946 RMS 0.000117341 Search for a local minimum. Step number 3 out of a maximum of 88 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= -4.20D-05 DEPred=-4.38D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.4853D-01 1.5303D-01 Trust test= 9.57D-01 RLast= 5.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00826 0.01562 0.01794 0.01840 0.02059 Eigenvalues --- 0.02185 0.02220 0.02230 0.02245 0.02291 Eigenvalues --- 0.02643 0.03760 0.10669 0.12725 0.15237 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.22000 0.22962 0.23945 0.24973 0.24979 Eigenvalues --- 0.25000 0.25015 0.25747 0.32919 0.35059 Eigenvalues --- 0.35065 0.35321 0.35350 0.42032 0.42779 Eigenvalues --- 0.45360 0.45643 0.46198 0.46263 0.47186 Eigenvalues --- 0.47488 0.48312 0.53671 0.54841 0.55706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.66502598D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09580 -0.09580 Iteration 1 RMS(Cart)= 0.00290599 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.73D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82622 -0.00016 0.00002 -0.00047 -0.00045 2.82577 R2 2.55549 0.00023 -0.00004 0.00041 0.00037 2.55586 R3 2.56983 -0.00033 0.00014 -0.00061 -0.00046 2.56937 R4 2.55549 0.00023 -0.00004 0.00041 0.00037 2.55586 R5 2.63344 -0.00005 -0.00005 -0.00009 -0.00014 2.63330 R6 2.63344 -0.00005 -0.00005 -0.00009 -0.00014 2.63330 R7 2.61581 -0.00003 -0.00002 -0.00005 -0.00007 2.61574 R8 2.04509 0.00012 -0.00004 0.00031 0.00027 2.04536 R9 2.64906 -0.00003 0.00006 -0.00006 0.00000 2.64906 R10 2.04868 0.00010 -0.00006 0.00027 0.00021 2.04889 R11 2.64906 -0.00003 0.00006 -0.00006 0.00000 2.64906 R12 2.62343 -0.00005 -0.00008 -0.00010 -0.00018 2.62325 R13 2.61581 -0.00003 -0.00002 -0.00005 -0.00007 2.61574 R14 2.04868 0.00010 -0.00006 0.00027 0.00021 2.04889 R15 2.04509 0.00012 -0.00004 0.00031 0.00027 2.04536 R16 1.90509 0.00041 0.00004 0.00083 0.00086 1.90595 R17 1.90509 0.00041 0.00004 0.00083 0.00086 1.90595 A1 1.96043 0.00009 -0.00007 0.00067 0.00060 1.96103 A2 1.96490 -0.00038 0.00047 -0.00220 -0.00174 1.96316 A3 1.96043 0.00009 -0.00007 0.00067 0.00060 1.96103 A4 1.85133 0.00001 0.00011 -0.00059 -0.00048 1.85085 A5 1.86736 0.00020 -0.00057 0.00210 0.00152 1.86888 A6 1.85133 0.00001 0.00011 -0.00059 -0.00048 1.85085 A7 2.10110 -0.00002 -0.00003 -0.00010 -0.00013 2.10096 A8 2.10110 -0.00002 -0.00003 -0.00010 -0.00013 2.10096 A9 2.08030 0.00004 0.00005 0.00015 0.00020 2.08049 A10 2.10347 -0.00002 0.00002 -0.00008 -0.00006 2.10341 A11 2.09218 0.00000 0.00013 -0.00002 0.00011 2.09229 A12 2.08750 0.00002 -0.00014 0.00009 -0.00005 2.08745 A13 2.10545 -0.00002 -0.00005 -0.00005 -0.00011 2.10535 A14 2.08950 0.00006 0.00023 0.00034 0.00056 2.09007 A15 2.08823 -0.00005 -0.00017 -0.00028 -0.00046 2.08777 A16 2.06820 0.00003 0.00004 0.00011 0.00015 2.06835 A17 2.10705 -0.00001 -0.00001 -0.00007 -0.00008 2.10698 A18 2.10705 -0.00001 -0.00001 -0.00007 -0.00008 2.10698 A19 2.10545 -0.00002 -0.00005 -0.00005 -0.00011 2.10535 A20 2.08823 -0.00005 -0.00017 -0.00028 -0.00046 2.08777 A21 2.08950 0.00006 0.00023 0.00034 0.00056 2.09007 A22 2.10347 -0.00002 0.00002 -0.00008 -0.00006 2.10341 A23 2.09218 0.00000 0.00013 -0.00002 0.00011 2.09229 A24 2.08750 0.00002 -0.00014 0.00009 -0.00005 2.08745 A25 2.03126 0.00000 0.00003 -0.00050 -0.00047 2.03078 A26 2.03126 0.00000 0.00003 -0.00050 -0.00047 2.03078 A27 1.97166 -0.00008 -0.00049 -0.00110 -0.00160 1.97006 D1 -2.64402 -0.00021 0.00032 -0.00273 -0.00241 -2.64643 D2 0.53789 -0.00018 0.00053 -0.00097 -0.00044 0.53746 D3 1.55064 -0.00001 -0.00011 -0.00088 -0.00099 1.54965 D4 -1.55064 0.00001 0.00011 0.00088 0.00099 -1.54965 D5 -0.53789 0.00018 -0.00053 0.00097 0.00044 -0.53746 D6 2.64402 0.00021 -0.00032 0.00273 0.00241 2.64643 D7 -3.10588 0.00001 0.00191 0.00042 0.00233 -3.10354 D8 0.04449 0.00001 0.00100 0.00061 0.00161 0.04609 D9 -0.00412 -0.00002 0.00170 -0.00132 0.00038 -0.00375 D10 -3.13694 -0.00002 0.00078 -0.00113 -0.00035 -3.13730 D11 3.10588 -0.00001 -0.00191 -0.00042 -0.00233 3.10354 D12 -0.04449 -0.00001 -0.00100 -0.00061 -0.00161 -0.04609 D13 0.00412 0.00002 -0.00170 0.00132 -0.00038 0.00375 D14 3.13694 0.00002 -0.00078 0.00113 0.00035 3.13730 D15 -0.00064 0.00005 -0.00061 0.00247 0.00186 0.00122 D16 -3.14083 0.00000 -0.00014 0.00034 0.00020 -3.14063 D17 3.13220 0.00006 0.00030 0.00229 0.00259 3.13479 D18 -0.00799 0.00001 0.00077 0.00016 0.00093 -0.00706 D19 0.00534 -0.00008 -0.00048 -0.00353 -0.00401 0.00133 D20 3.10224 -0.00009 0.00006 -0.00414 -0.00408 3.09816 D21 -3.13765 -0.00003 -0.00095 -0.00140 -0.00236 -3.14001 D22 -0.04075 -0.00004 -0.00041 -0.00201 -0.00242 -0.04318 D23 -0.00534 0.00008 0.00048 0.00353 0.00401 -0.00133 D24 3.13765 0.00003 0.00095 0.00140 0.00236 3.14001 D25 -3.10224 0.00009 -0.00006 0.00414 0.00408 -3.09816 D26 0.04075 0.00004 0.00041 0.00201 0.00242 0.04318 D27 2.78986 -0.00006 -0.00066 -0.00125 -0.00191 2.78795 D28 0.39743 0.00007 0.00010 0.00187 0.00197 0.39940 D29 -0.39743 -0.00007 -0.00010 -0.00187 -0.00197 -0.39940 D30 -2.78986 0.00006 0.00066 0.00125 0.00191 -2.78795 D31 0.00064 -0.00005 0.00061 -0.00247 -0.00186 -0.00122 D32 -3.13220 -0.00006 -0.00030 -0.00229 -0.00259 -3.13479 D33 3.14083 -0.00000 0.00014 -0.00034 -0.00020 3.14063 D34 0.00799 -0.00001 -0.00077 -0.00016 -0.00093 0.00706 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.009540 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-3.332836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000003 0.000390 -0.000847 2 6 0 0.000028 -0.003687 1.494478 3 6 0 1.202121 -0.021793 2.199059 4 6 0 1.205366 -0.070977 3.582370 5 6 0 0.000806 -0.104888 4.298607 6 6 0 -1.204134 -0.089486 3.582370 7 6 0 -1.201644 -0.040258 2.199059 8 1 0 -2.141763 -0.022642 1.662994 9 1 0 -2.146369 -0.116660 4.118091 10 7 0 0.001582 -0.205977 5.683086 11 1 0 -0.841132 0.086366 6.153843 12 1 0 0.839706 0.099277 6.153843 13 1 0 2.147908 -0.083673 4.118091 14 1 0 2.141858 0.010263 1.662994 15 9 0 -1.092495 0.610914 -0.513661 16 9 0 0.009636 -1.254478 -0.524164 17 9 0 1.082981 0.627626 -0.513661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495332 0.000000 3 C 2.507026 1.393480 0.000000 4 C 3.781197 2.411775 1.384189 0.000000 5 C 4.300743 2.805954 2.420365 1.401825 0.000000 6 C 3.781197 2.411775 2.776363 2.409571 1.401825 7 C 2.507026 1.393480 2.403836 2.776363 2.420365 8 H 2.712201 2.148494 3.386580 3.858706 3.397620 9 H 4.646100 3.391626 3.860579 3.394586 2.154782 10 N 5.687678 4.193490 3.689669 2.424939 1.388164 11 H 6.212496 4.735540 4.452740 3.290195 2.046298 12 H 6.212496 4.735540 3.973200 2.602915 2.046298 13 H 4.646100 3.391626 2.140334 1.084225 2.154782 14 H 2.712201 2.148494 1.082358 2.137199 3.397620 15 F 1.352500 2.367270 3.608938 4.745799 4.986542 16 F 1.359650 2.374761 3.218303 4.437800 4.957899 17 F 1.352500 2.367270 2.791915 4.156981 4.986542 6 7 8 9 10 6 C 0.000000 7 C 1.384189 0.000000 8 H 2.137199 1.082358 0.000000 9 H 1.084225 2.140334 2.456901 0.000000 10 N 2.424939 3.689669 4.559460 2.659113 0.000000 11 H 2.602915 3.973200 4.676670 2.426757 1.008585 12 H 3.290195 4.452740 5.391822 3.620436 1.008585 13 H 3.394586 3.860579 4.942925 4.294404 2.659113 14 H 3.858706 3.386580 4.283747 4.942925 4.559460 15 F 4.156981 2.791915 2.498036 4.805533 6.345391 16 F 4.437800 3.218303 3.305995 5.243427 6.295187 17 F 4.745799 3.608938 3.944572 5.695243 6.345391 11 12 13 14 15 11 H 0.000000 12 H 1.680887 0.000000 13 H 3.620436 2.426757 0.000000 14 H 5.391822 4.676670 2.456901 0.000000 15 F 6.692828 6.960660 5.695243 3.944572 0.000000 16 F 6.864215 6.864215 5.243427 3.305995 2.166678 17 F 6.960660 6.692828 4.805533 2.498036 2.175541 16 17 16 F 0.000000 17 F 2.166678 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.394466 -1.835293 -0.000000 2 6 0 -0.049836 -0.380217 -0.000000 3 6 0 0.087832 0.311324 1.201918 4 6 0 0.362462 1.667992 1.204786 5 6 0 0.505455 2.370243 0.000000 6 6 0 0.362462 1.667992 -1.204786 7 6 0 0.087832 0.311324 -1.201918 8 1 0 -0.012985 -0.215761 -2.141873 9 1 0 0.467964 2.193600 -2.147202 10 7 0 0.729902 3.740143 0.000000 11 1 0 1.130221 4.128270 -0.840444 12 1 0 1.130221 4.128270 0.840444 13 1 0 0.467964 2.193600 2.147202 14 1 0 -0.012985 -0.215761 2.141873 15 9 0 0.087832 -2.478256 -1.087770 16 9 0 -1.736792 -2.051644 -0.000000 17 9 0 0.087832 -2.478256 1.087770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215289 0.6270128 0.5641929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2322218663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 333 RedAO= T EigKep= 2.18D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198947/Gau-1547749.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000878 Ang= -0.10 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') 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') 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(RB3LYP) = -624.855304508 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0034 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 0.000000397 -0.000051730 0.000002697 2 6 -0.000000309 0.000040218 -0.000029835 3 6 0.000026238 -0.000069967 0.000033426 4 6 -0.000065660 0.000023090 -0.000002870 5 6 -0.000000637 0.000082862 -0.000119599 6 6 0.000065298 0.000024096 -0.000002870 7 6 -0.000025160 -0.000070362 0.000033426 8 1 -0.000006101 0.000007183 -0.000028997 9 1 -0.000023502 0.000009315 0.000009232 10 7 0.000001794 -0.000233594 0.000051210 11 1 -0.000037766 0.000074896 0.000033660 12 1 0.000036611 0.000075467 0.000033660 13 1 0.000023356 0.000009675 0.000009232 14 1 0.000005990 0.000007276 -0.000028997 15 9 0.000042330 0.000043011 -0.000013711 16 9 0.000000106 -0.000013791 0.000034046 17 9 -0.000042986 0.000042355 -0.000013711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233594 RMS 0.000051510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124227 RMS 0.000027380 Search for a local minimum. Step number 4 out of a maximum of 88 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= -3.66D-06 DEPred=-3.33D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4853D-01 3.9032D-02 Trust test= 1.10D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00826 0.01439 0.01729 0.01840 0.02064 Eigenvalues --- 0.02185 0.02189 0.02220 0.02237 0.02245 Eigenvalues --- 0.02777 0.03548 0.10692 0.13790 0.15459 Eigenvalues --- 0.15974 0.15999 0.16000 0.16000 0.16033 Eigenvalues --- 0.22000 0.22973 0.23974 0.24658 0.24973 Eigenvalues --- 0.24977 0.25000 0.25627 0.32919 0.34938 Eigenvalues --- 0.35065 0.35279 0.35321 0.42118 0.42779 Eigenvalues --- 0.44335 0.45360 0.46198 0.46250 0.47186 Eigenvalues --- 0.48206 0.48406 0.53683 0.54841 0.56179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.54960013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28572 -0.29776 0.01204 Iteration 1 RMS(Cart)= 0.00043029 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82577 -0.00001 -0.00013 0.00006 -0.00007 2.82570 R2 2.55586 -0.00001 0.00011 -0.00010 0.00001 2.55587 R3 2.56937 -0.00000 -0.00015 0.00013 -0.00002 2.56935 R4 2.55586 -0.00001 0.00011 -0.00010 0.00001 2.55587 R5 2.63330 0.00001 -0.00003 0.00005 0.00001 2.63331 R6 2.63330 0.00001 -0.00003 0.00005 0.00001 2.63331 R7 2.61574 0.00000 -0.00002 0.00002 0.00000 2.61574 R8 2.04536 0.00002 0.00008 -0.00000 0.00008 2.04544 R9 2.64906 -0.00002 -0.00001 -0.00002 -0.00003 2.64903 R10 2.04889 0.00002 0.00007 0.00002 0.00008 2.04897 R11 2.64906 -0.00002 -0.00001 -0.00002 -0.00003 2.64903 R12 2.62325 0.00012 -0.00004 0.00030 0.00026 2.62351 R13 2.61574 0.00000 -0.00002 0.00002 0.00000 2.61574 R14 2.04889 0.00002 0.00007 0.00002 0.00008 2.04897 R15 2.04536 0.00002 0.00008 -0.00000 0.00008 2.04544 R16 1.90595 0.00007 0.00024 0.00001 0.00025 1.90620 R17 1.90595 0.00007 0.00024 0.00001 0.00025 1.90620 A1 1.96103 0.00003 0.00018 -0.00007 0.00011 1.96115 A2 1.96316 -0.00006 -0.00056 0.00033 -0.00023 1.96293 A3 1.96103 0.00003 0.00018 -0.00007 0.00011 1.96115 A4 1.85085 0.00004 -0.00015 0.00038 0.00023 1.85108 A5 1.86888 -0.00007 0.00051 -0.00096 -0.00046 1.86842 A6 1.85085 0.00004 -0.00015 0.00038 0.00023 1.85108 A7 2.10096 0.00000 -0.00003 0.00001 -0.00002 2.10094 A8 2.10096 0.00000 -0.00003 0.00001 -0.00002 2.10094 A9 2.08049 -0.00000 0.00005 -0.00002 0.00003 2.08052 A10 2.10341 -0.00001 -0.00002 -0.00002 -0.00004 2.10337 A11 2.09229 -0.00002 0.00002 -0.00012 -0.00011 2.09218 A12 2.08745 0.00003 0.00000 0.00014 0.00014 2.08760 A13 2.10535 0.00001 -0.00002 0.00006 0.00004 2.10538 A14 2.09007 -0.00001 0.00013 -0.00009 0.00004 2.09010 A15 2.08777 -0.00000 -0.00011 0.00003 -0.00008 2.08770 A16 2.06835 -0.00001 0.00004 -0.00006 -0.00002 2.06833 A17 2.10698 0.00000 -0.00002 0.00002 -0.00000 2.10698 A18 2.10698 0.00000 -0.00002 0.00002 -0.00000 2.10698 A19 2.10535 0.00001 -0.00002 0.00006 0.00004 2.10538 A20 2.08777 -0.00000 -0.00011 0.00003 -0.00008 2.08770 A21 2.09007 -0.00001 0.00013 -0.00009 0.00004 2.09010 A22 2.10341 -0.00001 -0.00002 -0.00002 -0.00004 2.10337 A23 2.09229 -0.00002 0.00002 -0.00012 -0.00011 2.09218 A24 2.08745 0.00003 0.00000 0.00014 0.00014 2.08760 A25 2.03078 -0.00002 -0.00014 -0.00044 -0.00058 2.03020 A26 2.03078 -0.00002 -0.00014 -0.00044 -0.00058 2.03020 A27 1.97006 -0.00002 -0.00039 -0.00053 -0.00093 1.96914 D1 -2.64643 0.00002 -0.00073 0.00064 -0.00008 -2.64651 D2 0.53746 0.00003 -0.00019 0.00070 0.00051 0.53797 D3 1.54965 -0.00000 -0.00027 -0.00003 -0.00030 1.54935 D4 -1.54965 0.00000 0.00027 0.00003 0.00030 -1.54935 D5 -0.53746 -0.00003 0.00019 -0.00070 -0.00051 -0.53797 D6 2.64643 -0.00002 0.00073 -0.00064 0.00008 2.64651 D7 -3.10354 -0.00001 0.00043 -0.00043 0.00000 -3.10354 D8 0.04609 0.00000 0.00033 0.00022 0.00056 0.04665 D9 -0.00375 -0.00002 -0.00011 -0.00048 -0.00059 -0.00434 D10 -3.13730 -0.00000 -0.00020 0.00016 -0.00004 -3.13733 D11 3.10354 0.00001 -0.00043 0.00043 -0.00000 3.10354 D12 -0.04609 -0.00000 -0.00033 -0.00022 -0.00056 -0.04665 D13 0.00375 0.00002 0.00011 0.00048 0.00059 0.00434 D14 3.13730 0.00000 0.00020 -0.00016 0.00004 3.13733 D15 0.00122 0.00001 0.00061 0.00010 0.00071 0.00193 D16 -3.14063 0.00001 0.00008 0.00033 0.00041 -3.14023 D17 3.13479 -0.00000 0.00070 -0.00054 0.00016 3.13494 D18 -0.00706 -0.00001 0.00017 -0.00032 -0.00015 -0.00721 D19 0.00133 -0.00001 -0.00109 0.00028 -0.00081 0.00052 D20 3.09816 -0.00002 -0.00117 -0.00027 -0.00144 3.09672 D21 -3.14001 -0.00000 -0.00055 0.00005 -0.00050 -3.14051 D22 -0.04318 -0.00002 -0.00064 -0.00050 -0.00114 -0.04432 D23 -0.00133 0.00001 0.00109 -0.00028 0.00081 -0.00052 D24 3.14001 0.00000 0.00055 -0.00005 0.00050 3.14051 D25 -3.09816 0.00002 0.00117 0.00027 0.00144 -3.09672 D26 0.04318 0.00002 0.00064 0.00050 0.00114 0.04432 D27 2.78795 -0.00004 -0.00046 -0.00072 -0.00118 2.78677 D28 0.39940 0.00005 0.00055 0.00128 0.00183 0.40123 D29 -0.39940 -0.00005 -0.00055 -0.00128 -0.00183 -0.40123 D30 -2.78795 0.00004 0.00046 0.00072 0.00118 -2.78677 D31 -0.00122 -0.00001 -0.00061 -0.00010 -0.00071 -0.00193 D32 -3.13479 0.00000 -0.00070 0.00054 -0.00016 -3.13494 D33 3.14063 -0.00001 -0.00008 -0.00033 -0.00041 3.14023 D34 0.00706 0.00001 -0.00017 0.00032 0.00015 0.00721 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002414 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-3.271782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 0.000205 -0.000806 2 6 0 0.000027 -0.003477 1.494484 3 6 0 1.202135 -0.021757 2.199045 4 6 0 1.205341 -0.070577 3.582370 5 6 0 0.000805 -0.104799 4.298603 6 6 0 -1.204114 -0.089086 3.582370 7 6 0 -1.201659 -0.040222 2.199045 8 1 0 -2.141750 -0.022501 1.662853 9 1 0 -2.146356 -0.116022 4.118183 10 7 0 0.001592 -0.207254 5.683119 11 1 0 -0.840981 0.086065 6.153804 12 1 0 0.839560 0.098974 6.153804 13 1 0 2.147885 -0.083035 4.118183 14 1 0 2.141843 0.010404 1.662853 15 9 0 -1.092315 0.610801 -0.513928 16 9 0 0.009640 -1.254912 -0.523501 17 9 0 1.082803 0.627510 -0.513928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495294 0.000000 3 C 2.506982 1.393487 0.000000 4 C 3.781138 2.411753 1.384189 0.000000 5 C 4.300691 2.805950 2.420379 1.401809 0.000000 6 C 3.781138 2.411753 2.776357 2.409526 1.401809 7 C 2.506982 1.393487 2.403865 2.776357 2.420379 8 H 2.712077 2.148468 3.386601 3.858740 3.397719 9 H 4.646118 3.391670 3.860618 3.394560 2.154757 10 N 5.687710 4.193590 3.689781 2.425044 1.388302 11 H 6.212394 4.735459 4.452647 3.290022 2.046168 12 H 6.212394 4.735459 3.973179 2.602848 2.046168 13 H 4.646118 3.391670 2.140394 1.084270 2.154757 14 H 2.712077 2.148468 1.082398 2.137320 3.397719 15 F 1.352506 2.367333 3.608997 4.745857 4.986728 16 F 1.359640 2.374541 3.217915 4.437401 4.957371 17 F 1.352506 2.367333 2.792134 4.157162 4.986728 6 7 8 9 10 6 C 0.000000 7 C 1.384189 0.000000 8 H 2.137320 1.082398 0.000000 9 H 1.084270 2.140394 2.457115 0.000000 10 N 2.425044 3.689781 4.559670 2.659141 0.000000 11 H 2.602848 3.973179 4.676797 2.426643 1.008717 12 H 3.290022 4.452647 5.391809 3.620176 1.008717 13 H 3.394560 3.860618 4.943003 4.294368 2.659141 14 H 3.858740 3.386601 4.283719 4.943003 4.559670 15 F 4.157162 2.792134 2.498151 4.805801 6.345805 16 F 4.437401 3.217915 3.305670 5.243150 6.294425 17 F 4.745857 3.608997 3.944443 5.695328 6.345805 11 12 13 14 15 11 H 0.000000 12 H 1.680591 0.000000 13 H 3.620176 2.426643 0.000000 14 H 5.391809 4.676797 2.457115 0.000000 15 F 6.693068 6.960801 5.695328 3.944443 0.000000 16 F 6.863540 6.863540 5.243150 3.305670 2.166860 17 F 6.960801 6.693068 4.805801 2.498151 2.175183 16 17 16 F 0.000000 17 F 2.166860 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.394409 -1.835277 0.000000 2 6 0 -0.049511 -0.380303 0.000000 3 6 0 0.087933 0.311270 1.201933 4 6 0 0.362819 1.667887 1.204763 5 6 0 0.505458 2.370218 -0.000000 6 6 0 0.362819 1.667887 -1.204763 7 6 0 0.087933 0.311270 -1.201933 8 1 0 -0.012773 -0.215971 -2.141859 9 1 0 0.468535 2.193537 -2.147184 10 7 0 0.728483 3.740488 -0.000000 11 1 0 1.129705 4.128348 -0.840295 12 1 0 1.129705 4.128348 0.840295 13 1 0 0.468535 2.193537 2.147184 14 1 0 -0.012773 -0.215971 2.141859 15 9 0 0.087933 -2.478521 -1.087591 16 9 0 -1.736816 -2.051065 0.000000 17 9 0 0.087933 -2.478521 1.087591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215139 0.6270057 0.5642079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2306328555 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 333 RedAO= T EigKep= 2.17D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198947/Gau-1547749.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000034 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') 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') 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(RB3LYP) = -624.855304909 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0034 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 -0.000000074 0.000009583 -0.000030419 2 6 0.000000181 -0.000023566 0.000003621 3 6 0.000030869 0.000015658 0.000005792 4 6 -0.000028083 -0.000011588 0.000026908 5 6 -0.000000337 0.000043903 -0.000135613 6 6 0.000028257 -0.000011155 0.000026908 7 6 -0.000031106 0.000015182 0.000005792 8 1 0.000010518 0.000002388 -0.000003193 9 1 -0.000002033 -0.000005814 -0.000011654 10 7 0.000000688 -0.000089536 0.000127398 11 1 0.000011505 0.000032158 -0.000008633 12 1 -0.000011998 0.000031977 -0.000008633 13 1 0.000002122 -0.000005782 -0.000011654 14 1 -0.000010553 0.000002226 -0.000003193 15 9 -0.000003550 -0.000012335 0.000008138 16 9 -0.000000146 0.000018981 0.000000295 17 9 0.000003739 -0.000012279 0.000008138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135613 RMS 0.000033081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111656 RMS 0.000016111 Search for a local minimum. Step number 5 out of a maximum of 88 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 5 DE= -4.01D-07 DEPred=-3.27D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00826 0.01341 0.01664 0.01840 0.02055 Eigenvalues --- 0.02169 0.02186 0.02220 0.02242 0.02245 Eigenvalues --- 0.02717 0.03075 0.10692 0.14185 0.15445 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.16014 Eigenvalues --- 0.22000 0.22936 0.23971 0.24972 0.24977 Eigenvalues --- 0.25000 0.25625 0.26120 0.33030 0.35052 Eigenvalues --- 0.35065 0.35321 0.35423 0.41796 0.42779 Eigenvalues --- 0.43370 0.45360 0.46198 0.46281 0.47186 Eigenvalues --- 0.48313 0.49314 0.53705 0.54841 0.56303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.34520526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44973 -0.43935 -0.00425 -0.00613 Iteration 1 RMS(Cart)= 0.00025878 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 8.58D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82570 0.00001 -0.00004 0.00005 0.00001 2.82571 R2 2.55587 -0.00001 0.00001 -0.00000 0.00001 2.55587 R3 2.56935 -0.00002 -0.00000 -0.00006 -0.00006 2.56929 R4 2.55587 -0.00001 0.00001 -0.00000 0.00001 2.55587 R5 2.63331 0.00001 0.00000 0.00002 0.00002 2.63333 R6 2.63331 0.00001 0.00000 0.00002 0.00002 2.63333 R7 2.61574 0.00000 -0.00000 0.00000 0.00000 2.61574 R8 2.04544 -0.00001 0.00003 -0.00003 0.00001 2.04544 R9 2.64903 -0.00002 -0.00001 -0.00005 -0.00006 2.64898 R10 2.04897 -0.00000 0.00004 -0.00002 0.00002 2.04899 R11 2.64903 -0.00002 -0.00001 -0.00005 -0.00006 2.64898 R12 2.62351 0.00011 0.00011 0.00024 0.00035 2.62386 R13 2.61574 0.00000 -0.00000 0.00000 0.00000 2.61574 R14 2.04897 -0.00000 0.00004 -0.00002 0.00002 2.04899 R15 2.04544 -0.00001 0.00003 -0.00003 0.00001 2.04544 R16 1.90620 -0.00000 0.00012 -0.00002 0.00010 1.90630 R17 1.90620 -0.00000 0.00012 -0.00002 0.00010 1.90630 A1 1.96115 -0.00001 0.00005 -0.00003 0.00002 1.96117 A2 1.96293 0.00001 -0.00009 -0.00000 -0.00009 1.96284 A3 1.96115 -0.00001 0.00005 -0.00003 0.00002 1.96117 A4 1.85108 -0.00001 0.00010 -0.00011 -0.00000 1.85107 A5 1.86842 0.00002 -0.00023 0.00028 0.00005 1.86848 A6 1.85108 -0.00001 0.00010 -0.00011 -0.00000 1.85107 A7 2.10094 0.00000 -0.00001 0.00000 -0.00001 2.10093 A8 2.10094 0.00000 -0.00001 0.00000 -0.00001 2.10093 A9 2.08052 -0.00000 0.00002 0.00001 0.00003 2.08055 A10 2.10337 -0.00001 -0.00002 -0.00002 -0.00004 2.10333 A11 2.09218 -0.00001 -0.00004 -0.00003 -0.00007 2.09211 A12 2.08760 0.00001 0.00006 0.00005 0.00011 2.08771 A13 2.10538 0.00000 0.00001 0.00001 0.00002 2.10541 A14 2.09010 -0.00001 0.00004 -0.00009 -0.00005 2.09006 A15 2.08770 0.00001 -0.00005 0.00008 0.00003 2.08772 A16 2.06833 0.00001 -0.00001 0.00002 0.00001 2.06834 A17 2.10698 -0.00000 -0.00000 -0.00001 -0.00001 2.10697 A18 2.10698 -0.00000 -0.00000 -0.00001 -0.00001 2.10697 A19 2.10538 0.00000 0.00001 0.00001 0.00002 2.10541 A20 2.08770 0.00001 -0.00005 0.00008 0.00003 2.08772 A21 2.09010 -0.00001 0.00004 -0.00009 -0.00005 2.09006 A22 2.10337 -0.00001 -0.00002 -0.00002 -0.00004 2.10333 A23 2.09218 -0.00001 -0.00004 -0.00003 -0.00007 2.09211 A24 2.08760 0.00001 0.00006 0.00005 0.00011 2.08771 A25 2.03020 -0.00002 -0.00027 -0.00036 -0.00063 2.02957 A26 2.03020 -0.00002 -0.00027 -0.00036 -0.00063 2.02957 A27 1.96914 -0.00000 -0.00046 -0.00029 -0.00075 1.96838 D1 -2.64651 -0.00000 -0.00004 0.00004 -0.00000 -2.64652 D2 0.53797 -0.00001 0.00026 -0.00036 -0.00010 0.53787 D3 1.54935 0.00000 -0.00015 0.00020 0.00005 1.54940 D4 -1.54935 -0.00000 0.00015 -0.00020 -0.00005 -1.54940 D5 -0.53797 0.00001 -0.00026 0.00036 0.00010 -0.53787 D6 2.64651 0.00000 0.00004 -0.00004 0.00000 2.64652 D7 -3.10354 -0.00000 0.00015 -0.00014 0.00000 -3.10354 D8 0.04665 -0.00000 0.00033 -0.00029 0.00004 0.04670 D9 -0.00434 0.00000 -0.00015 0.00025 0.00010 -0.00424 D10 -3.13733 0.00000 0.00003 0.00011 0.00014 -3.13719 D11 3.10354 0.00000 -0.00015 0.00014 -0.00000 3.10354 D12 -0.04665 0.00000 -0.00033 0.00029 -0.00004 -0.04670 D13 0.00434 -0.00000 0.00015 -0.00025 -0.00010 0.00424 D14 3.13733 -0.00000 -0.00003 -0.00011 -0.00014 3.13719 D15 0.00193 -0.00000 0.00030 -0.00031 -0.00001 0.00191 D16 -3.14023 -0.00000 0.00018 -0.00017 0.00000 -3.14022 D17 3.13494 -0.00000 0.00012 -0.00017 -0.00006 3.13489 D18 -0.00721 -0.00000 -0.00001 -0.00003 -0.00004 -0.00725 D19 0.00052 0.00001 -0.00044 0.00036 -0.00007 0.00045 D20 3.09672 0.00001 -0.00069 0.00047 -0.00022 3.09650 D21 -3.14051 0.00000 -0.00031 0.00022 -0.00009 -3.14060 D22 -0.04432 0.00000 -0.00056 0.00033 -0.00024 -0.04455 D23 -0.00052 -0.00001 0.00044 -0.00036 0.00007 -0.00045 D24 3.14051 -0.00000 0.00031 -0.00022 0.00009 3.14060 D25 -3.09672 -0.00001 0.00069 -0.00047 0.00022 -3.09650 D26 0.04432 -0.00000 0.00056 -0.00033 0.00024 0.04455 D27 2.78677 -0.00003 -0.00059 -0.00075 -0.00134 2.78543 D28 0.40123 0.00003 0.00085 0.00064 0.00149 0.40272 D29 -0.40123 -0.00003 -0.00085 -0.00064 -0.00149 -0.40272 D30 -2.78677 0.00003 0.00059 0.00075 0.00134 -2.78543 D31 -0.00193 0.00000 -0.00030 0.00031 0.00001 -0.00191 D32 -3.13494 0.00000 -0.00012 0.00017 0.00006 -3.13489 D33 3.14023 0.00000 -0.00018 0.00017 -0.00000 3.14022 D34 0.00721 0.00000 0.00001 0.00003 0.00004 0.00725 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.170525D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3525 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3596 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3525 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3842 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4018 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3883 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3842 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0824 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0087 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0087 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.3654 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.4677 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.3654 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.059 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.0528 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.375 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.375 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.205 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5144 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8732 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6106 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6297 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7541 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6162 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5063 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7209 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7209 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6297 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6162 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7541 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5144 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8732 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6106 -DE/DX = 0.0 ! ! A25 A(5,10,11) 116.3218 -DE/DX = 0.0 ! ! A26 A(5,10,12) 116.3218 -DE/DX = 0.0 ! ! A27 A(11,10,12) 112.8233 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -151.634 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 30.8233 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 88.7714 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -88.7714 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.8233 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 151.634 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.8197 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 2.6729 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2484 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.7558 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.8197 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -2.6729 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2484 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7558 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1104 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.9217 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.6191 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.413 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0299 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 177.4288 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9381 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) -2.5391 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0299 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.9381 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -177.4288 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 2.5391 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 159.6702 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 22.9887 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -22.9887 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -159.6702 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1104 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.6191 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9217 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 0.000205 -0.000806 2 6 0 0.000027 -0.003477 1.494484 3 6 0 1.202135 -0.021757 2.199045 4 6 0 1.205341 -0.070577 3.582370 5 6 0 0.000805 -0.104799 4.298603 6 6 0 -1.204114 -0.089086 3.582370 7 6 0 -1.201659 -0.040222 2.199045 8 1 0 -2.141750 -0.022501 1.662853 9 1 0 -2.146356 -0.116022 4.118183 10 7 0 0.001592 -0.207254 5.683119 11 1 0 -0.840981 0.086065 6.153804 12 1 0 0.839560 0.098974 6.153804 13 1 0 2.147885 -0.083035 4.118183 14 1 0 2.141843 0.010404 1.662853 15 9 0 -1.092315 0.610801 -0.513928 16 9 0 0.009640 -1.254912 -0.523501 17 9 0 1.082803 0.627510 -0.513928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495294 0.000000 3 C 2.506982 1.393487 0.000000 4 C 3.781138 2.411753 1.384189 0.000000 5 C 4.300691 2.805950 2.420379 1.401809 0.000000 6 C 3.781138 2.411753 2.776357 2.409526 1.401809 7 C 2.506982 1.393487 2.403865 2.776357 2.420379 8 H 2.712077 2.148468 3.386601 3.858740 3.397719 9 H 4.646118 3.391670 3.860618 3.394560 2.154757 10 N 5.687710 4.193590 3.689781 2.425044 1.388302 11 H 6.212394 4.735459 4.452647 3.290022 2.046168 12 H 6.212394 4.735459 3.973179 2.602848 2.046168 13 H 4.646118 3.391670 2.140394 1.084270 2.154757 14 H 2.712077 2.148468 1.082398 2.137320 3.397719 15 F 1.352506 2.367333 3.608997 4.745857 4.986728 16 F 1.359640 2.374541 3.217915 4.437401 4.957371 17 F 1.352506 2.367333 2.792134 4.157162 4.986728 6 7 8 9 10 6 C 0.000000 7 C 1.384189 0.000000 8 H 2.137320 1.082398 0.000000 9 H 1.084270 2.140394 2.457115 0.000000 10 N 2.425044 3.689781 4.559670 2.659141 0.000000 11 H 2.602848 3.973179 4.676797 2.426643 1.008717 12 H 3.290022 4.452647 5.391809 3.620176 1.008717 13 H 3.394560 3.860618 4.943003 4.294368 2.659141 14 H 3.858740 3.386601 4.283719 4.943003 4.559670 15 F 4.157162 2.792134 2.498151 4.805801 6.345805 16 F 4.437401 3.217915 3.305670 5.243150 6.294425 17 F 4.745857 3.608997 3.944443 5.695328 6.345805 11 12 13 14 15 11 H 0.000000 12 H 1.680591 0.000000 13 H 3.620176 2.426643 0.000000 14 H 5.391809 4.676797 2.457115 0.000000 15 F 6.693068 6.960801 5.695328 3.944443 0.000000 16 F 6.863540 6.863540 5.243150 3.305670 2.166860 17 F 6.960801 6.693068 4.805801 2.498151 2.175183 16 17 16 F 0.000000 17 F 2.166860 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.394409 -1.835277 0.000000 2 6 0 -0.049511 -0.380303 0.000000 3 6 0 0.087933 0.311270 1.201933 4 6 0 0.362819 1.667887 1.204763 5 6 0 0.505458 2.370218 -0.000000 6 6 0 0.362819 1.667887 -1.204763 7 6 0 0.087933 0.311270 -1.201933 8 1 0 -0.012773 -0.215971 -2.141859 9 1 0 0.468535 2.193537 -2.147184 10 7 0 0.728483 3.740488 -0.000000 11 1 0 1.129705 4.128348 -0.840295 12 1 0 1.129705 4.128348 0.840295 13 1 0 0.468535 2.193537 2.147184 14 1 0 -0.012773 -0.215971 2.141859 15 9 0 0.087933 -2.478521 -1.087591 16 9 0 -1.736816 -2.051065 0.000000 17 9 0 0.087933 -2.478521 1.087591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215139 0.6270057 0.5642079 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70672 -24.70672 -24.70067 -14.34183 -10.42193 Alpha occ. eigenvalues -- -10.23642 -10.19525 -10.19476 -10.19443 -10.18636 Alpha occ. eigenvalues -- -10.18635 -1.30913 -1.22406 -1.21757 -0.94559 Alpha occ. eigenvalues -- -0.87082 -0.78000 -0.77007 -0.70051 -0.64233 Alpha occ. eigenvalues -- -0.63234 -0.58974 -0.58915 -0.57448 -0.53821 Alpha occ. eigenvalues -- -0.53488 -0.47316 -0.46963 -0.46431 -0.45542 Alpha occ. eigenvalues -- -0.44561 -0.43613 -0.43016 -0.42169 -0.40810 Alpha occ. eigenvalues -- -0.40598 -0.37782 -0.36590 -0.33768 -0.27566 Alpha occ. eigenvalues -- -0.23298 Alpha virt. eigenvalues -- -0.03107 -0.02799 -0.01267 0.01188 0.01267 Alpha virt. eigenvalues -- 0.03786 0.04109 0.04842 0.05656 0.06876 Alpha virt. eigenvalues -- 0.07257 0.07277 0.08176 0.09790 0.10651 Alpha virt. eigenvalues -- 0.11132 0.11405 0.12239 0.12576 0.13192 Alpha virt. eigenvalues -- 0.13863 0.13974 0.15062 0.15238 0.16021 Alpha virt. eigenvalues -- 0.16267 0.17466 0.18696 0.19193 0.19377 Alpha virt. eigenvalues -- 0.19725 0.19853 0.21153 0.21167 0.21449 Alpha virt. eigenvalues -- 0.21774 0.22579 0.23243 0.23719 0.24471 Alpha virt. eigenvalues -- 0.25082 0.25328 0.25638 0.26368 0.27798 Alpha virt. eigenvalues -- 0.28095 0.28470 0.29868 0.33032 0.33688 Alpha virt. eigenvalues -- 0.34865 0.35526 0.35578 0.36207 0.36636 Alpha virt. eigenvalues -- 0.37572 0.39403 0.40064 0.43821 0.44195 Alpha virt. eigenvalues -- 0.45911 0.46203 0.48410 0.49327 0.50728 Alpha virt. eigenvalues -- 0.50758 0.51129 0.51765 0.52040 0.53426 Alpha virt. eigenvalues -- 0.53937 0.56729 0.57393 0.59714 0.60071 Alpha virt. eigenvalues -- 0.60159 0.62460 0.63369 0.64814 0.65200 Alpha virt. eigenvalues -- 0.65794 0.65805 0.67929 0.68970 0.70268 Alpha virt. eigenvalues -- 0.70750 0.72851 0.73828 0.74778 0.75213 Alpha virt. eigenvalues -- 0.76296 0.77114 0.78578 0.80773 0.81001 Alpha virt. eigenvalues -- 0.82177 0.82595 0.83434 0.84857 0.85396 Alpha virt. eigenvalues -- 0.86051 0.86332 0.88997 0.89802 0.99883 Alpha virt. eigenvalues -- 1.00016 1.02176 1.02884 1.04452 1.08518 Alpha virt. eigenvalues -- 1.11483 1.14770 1.15314 1.17147 1.17684 Alpha virt. eigenvalues -- 1.21189 1.24784 1.25202 1.26739 1.28567 Alpha virt. eigenvalues -- 1.30010 1.30082 1.32588 1.32675 1.34043 Alpha virt. eigenvalues -- 1.35929 1.37589 1.38042 1.39517 1.40724 Alpha virt. eigenvalues -- 1.42675 1.43200 1.44183 1.45309 1.46702 Alpha virt. eigenvalues -- 1.47385 1.48690 1.50368 1.51272 1.52386 Alpha virt. eigenvalues -- 1.53521 1.60142 1.63321 1.63652 1.65660 Alpha virt. eigenvalues -- 1.68804 1.68988 1.74742 1.77278 1.77415 Alpha virt. eigenvalues -- 1.79468 1.84642 1.87442 1.90891 1.96810 Alpha virt. eigenvalues -- 1.97325 1.99311 1.99558 2.01133 2.05248 Alpha virt. eigenvalues -- 2.06372 2.07506 2.07841 2.12106 2.15216 Alpha virt. eigenvalues -- 2.16288 2.17391 2.21596 2.26141 2.26765 Alpha virt. eigenvalues -- 2.28879 2.36706 2.38195 2.41810 2.51072 Alpha virt. eigenvalues -- 2.51639 2.56088 2.58588 2.58763 2.60321 Alpha virt. eigenvalues -- 2.62887 2.63700 2.66876 2.73377 2.73797 Alpha virt. eigenvalues -- 2.75087 2.75164 2.78553 2.79361 2.81722 Alpha virt. eigenvalues -- 2.83467 2.84968 2.87031 2.90522 2.97650 Alpha virt. eigenvalues -- 3.06280 3.06486 3.09360 3.12922 3.13299 Alpha virt. eigenvalues -- 3.13710 3.15489 3.18663 3.21255 3.24169 Alpha virt. eigenvalues -- 3.29073 3.31446 3.33110 3.36737 3.37193 Alpha virt. eigenvalues -- 3.38387 3.39581 3.44193 3.44779 3.45871 Alpha virt. eigenvalues -- 3.46544 3.50222 3.52383 3.53563 3.54314 Alpha virt. eigenvalues -- 3.56994 3.58572 3.59627 3.61430 3.64223 Alpha virt. eigenvalues -- 3.64453 3.66266 3.69690 3.71996 3.76686 Alpha virt. eigenvalues -- 3.79405 3.81521 3.85686 3.90533 3.92860 Alpha virt. eigenvalues -- 3.93637 3.96428 3.96492 4.02115 4.08783 Alpha virt. eigenvalues -- 4.08804 4.17231 4.21972 4.26285 4.35745 Alpha virt. eigenvalues -- 4.52643 4.65999 4.79639 4.81379 4.85581 Alpha virt. eigenvalues -- 4.97068 5.01397 5.04790 5.11092 5.28768 Alpha virt. eigenvalues -- 5.37028 5.39729 6.35451 6.36277 6.39844 Alpha virt. eigenvalues -- 6.41258 6.41950 6.43795 6.47379 6.74519 Alpha virt. eigenvalues -- 6.77017 9.03227 9.03813 9.04916 9.14717 Alpha virt. eigenvalues -- 9.15871 9.16190 9.16553 9.26436 9.27192 Alpha virt. eigenvalues -- 9.43580 9.59920 9.62006 9.66982 9.80421 Alpha virt. eigenvalues -- 9.81707 23.64219 23.87576 24.02046 24.02860 Alpha virt. eigenvalues -- 24.11484 24.12224 24.16935 35.69762 66.83523 Alpha virt. eigenvalues -- 66.85027 66.87482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.915800 -0.428436 -0.109457 0.165411 -0.153567 0.165411 2 C -0.428436 12.985773 -1.364682 -1.237403 -1.533205 -1.237403 3 C -0.109457 -1.364682 16.912093 -0.937493 0.222490 -1.569660 4 C 0.165411 -1.237403 -0.937493 8.611812 0.320827 0.322137 5 C -0.153567 -1.533205 0.222490 0.320827 6.362837 0.320827 6 C 0.165411 -1.237403 -1.569660 0.322137 0.320827 8.611812 7 C -0.109457 -1.364682 -7.086470 -1.569660 0.222490 -0.937493 8 H -0.002611 -0.099190 0.004997 -0.005457 0.036489 -0.043345 9 H 0.000440 0.042240 -0.006530 -0.015096 -0.142015 0.443491 10 N 0.010727 0.022622 0.013809 -0.072247 0.165092 -0.072247 11 H 0.000172 0.002873 -0.006418 0.034754 -0.022823 -0.028256 12 H 0.000172 0.002873 0.002619 -0.028256 -0.022823 0.034754 13 H 0.000440 0.042240 0.016142 0.443491 -0.142015 -0.015096 14 H -0.002611 -0.099190 0.443867 -0.043345 0.036489 -0.005457 15 F 0.167958 -0.050361 0.100303 0.003526 0.010119 0.062866 16 F 0.231432 0.238859 -0.122910 -0.010355 -0.009705 -0.010355 17 F 0.167958 -0.050361 -0.138590 0.062866 0.010119 0.003526 7 8 9 10 11 12 1 C -0.109457 -0.002611 0.000440 0.010727 0.000172 0.000172 2 C -1.364682 -0.099190 0.042240 0.022622 0.002873 0.002873 3 C -7.086470 0.004997 -0.006530 0.013809 -0.006418 0.002619 4 C -1.569660 -0.005457 -0.015096 -0.072247 0.034754 -0.028256 5 C 0.222490 0.036489 -0.142015 0.165092 -0.022823 -0.022823 6 C -0.937493 -0.043345 0.443491 -0.072247 -0.028256 0.034754 7 C 16.912093 0.443867 0.016142 0.013809 0.002619 -0.006418 8 H 0.443867 0.558690 -0.006341 -0.000828 -0.000035 0.000034 9 H 0.016142 -0.006341 0.590494 -0.006730 0.006767 -0.000115 10 N 0.013809 -0.000828 -0.006730 6.690796 0.364772 0.364772 11 H 0.002619 -0.000035 0.006767 0.364772 0.456859 -0.035220 12 H -0.006418 0.000034 -0.000115 0.364772 -0.035220 0.456859 13 H -0.006530 0.000077 -0.000334 -0.006730 -0.000115 0.006767 14 H 0.004997 -0.000340 0.000077 -0.000828 0.000034 -0.000035 15 F -0.138590 0.006912 0.000034 -0.000065 0.000000 -0.000000 16 F -0.122910 0.000931 0.000009 0.000048 0.000001 0.000001 17 F 0.100303 0.000294 0.000023 -0.000065 -0.000000 0.000000 13 14 15 16 17 1 C 0.000440 -0.002611 0.167958 0.231432 0.167958 2 C 0.042240 -0.099190 -0.050361 0.238859 -0.050361 3 C 0.016142 0.443867 0.100303 -0.122910 -0.138590 4 C 0.443491 -0.043345 0.003526 -0.010355 0.062866 5 C -0.142015 0.036489 0.010119 -0.009705 0.010119 6 C -0.015096 -0.005457 0.062866 -0.010355 0.003526 7 C -0.006530 0.004997 -0.138590 -0.122910 0.100303 8 H 0.000077 -0.000340 0.006912 0.000931 0.000294 9 H -0.000334 0.000077 0.000034 0.000009 0.000023 10 N -0.006730 -0.000828 -0.000065 0.000048 -0.000065 11 H -0.000115 0.000034 0.000000 0.000001 -0.000000 12 H 0.006767 -0.000035 -0.000000 0.000001 0.000000 13 H 0.590494 -0.006341 0.000023 0.000009 0.000034 14 H -0.006341 0.558690 0.000294 0.000931 0.006912 15 F 0.000023 0.000294 9.157364 -0.012908 0.009747 16 F 0.000009 0.000931 -0.012908 9.110100 -0.012908 17 F 0.000034 0.006912 0.009747 -0.012908 9.157364 Mulliken charges: 1 1 C 0.980222 2 C 0.127434 3 C -0.374111 4 C -0.045511 5 C 0.318373 6 C -0.045511 7 C -0.374111 8 H 0.105857 9 H 0.077443 10 N -0.486707 11 H 0.224018 12 H 0.224018 13 H 0.077443 14 H 0.105857 15 F -0.317222 16 F -0.280270 17 F -0.317222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.980222 2 C 0.127434 3 C -0.268254 4 C 0.031932 5 C 0.318373 6 C 0.031932 7 C -0.268254 10 N -0.038671 15 F -0.317222 16 F -0.280270 17 F -0.317222 Electronic spatial extent (au): = 1895.1640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9272 Y= 4.5053 Z= -0.0000 Tot= 4.9002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1970 YY= -57.3626 ZZ= -56.0755 XY= 6.0912 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6519 YY= 2.1824 ZZ= 3.4695 XY= 6.0912 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0093 YYY= 19.3401 ZZZ= -0.0000 XYY= 30.5290 XXY= -6.9511 XXZ= 0.0000 XZZ= -0.4605 YZZ= 0.9581 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.2516 YYYY= -1506.4298 ZZZZ= -361.1427 XXXY= -169.2129 XXXZ= -0.0000 YYYX= -32.0473 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -293.3842 XXZZ= -102.9801 YYZZ= -305.8099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.5580 N-N= 6.162306328555D+02 E-N=-2.703223144380D+03 KE= 6.227113037604D+02 Symmetry A' KE= 4.311274670068D+02 Symmetry A" KE= 1.915838367536D+02 B after Tr= -0.000068 0.008878 0.002281 Rot= 1.000000 0.000725 0.000006 -0.000000 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: C C,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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 N,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 F,1,B14,2,A13,3,D12,0 F,1,B15,2,A14,3,D13,0 F,1,B16,2,A15,3,D14,0 Variables: B1=1.49529406 B2=1.39348718 B3=1.3841893 B4=1.40180883 B5=1.40180883 B6=1.39348718 B7=1.0823985 B8=1.08426973 B9=1.38830178 B10=1.00871708 B11=1.00871708 B12=1.08426973 B13=1.0823985 B14=1.35250573 B15=1.35964026 B16=1.35250573 A1=120.37501485 A2=120.51440817 A3=120.62966415 A4=118.50634353 A5=119.20503538 A6=119.8731925 A7=119.75412748 A8=120.72088456 A9=116.32175778 A10=116.32175778 A11=119.75412748 A12=119.61057948 A13=112.36540636 A14=112.46767153 A15=112.36540636 D1=-177.81973571 D2=0.11043275 D3=0.02987678 D4=-0.24843519 D5=179.75579123 D6=179.92166427 D7=-177.42882104 D8=-22.98869563 D9=-159.67018567 D10=-179.92166427 D11=179.61907727 D12=-151.63399164 D13=88.77136194 D14=-30.82328448 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H6F3N1\BESSELMAN\22-D ec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6NF3 para-trifluoromethylaniline 2 Cs\\0,1\C,-0.0000015755,0.0002051036,-0. 0008059784\C,0.0000267085,-0.0034769332,1.4944835462\C,1.2021353156,-0 .0217565335,2.1990453126\C,1.2053408668,-0.0705773426,3.5823696715\C,0 .0008050289,-0.1047987455,4.2986030862\C,-1.2041143866,-0.0890859841,3 .5823696711\C,-1.2016592197,-0.0402216912,2.1990453123\H,-2.1417496051 ,-0.0225007117,1.6628526782\H,-2.1463562486,-0.1160224109,4.1181826579 \N,0.0015920585,-0.2072542988,5.6831189156\H,-0.8409813567,0.086064681 1,6.1538037023\H,0.8395599486,0.0989740458,6.1538037025\H,2.1478853446 ,-0.0830354616,4.1181826585\H,2.1418425244,0.0104044319,1.6628526788\F ,-1.0923154035,0.6108014669,-0.5139281126\F,0.0096398186,-1.254911731, -0.5235013218\F,1.082803103,0.6275100107,-0.5139281123\\Version=ES64L- G16RevC.01\State=1-A'\HF=-624.8553049\RMSD=6.757e-09\RMSF=3.308e-05\Di pole=-0.0024907,0.3242397,1.9004103\Quadrupole=2.5789845,-5.9379145,3. 35893,0.0654279,-0.0208677,2.7165637\PG=CS [SG(C3F1N1),X(C4H6F2)]\\@ The archive entry for this job was punched. ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 16 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 16 minutes 43.3 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 22 16:14:52 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/198947/Gau-1547749.chk" ---------------------------------------- C7H6NF3 para-trifluoromethylaniline 2 Cs ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000015755,0.0002051036,-0.0008059784 C,0,0.0000267085,-0.0034769332,1.4944835462 C,0,1.2021353156,-0.0217565335,2.1990453126 C,0,1.2053408668,-0.0705773426,3.5823696715 C,0,0.0008050289,-0.1047987455,4.2986030862 C,0,-1.2041143866,-0.0890859841,3.5823696711 C,0,-1.2016592197,-0.0402216912,2.1990453123 H,0,-2.1417496051,-0.0225007117,1.6628526782 H,0,-2.1463562486,-0.1160224109,4.1181826579 N,0,0.0015920585,-0.2072542988,5.6831189156 H,0,-0.8409813567,0.0860646811,6.1538037023 H,0,0.8395599486,0.0989740458,6.1538037025 H,0,2.1478853446,-0.0830354616,4.1181826585 H,0,2.1418425244,0.0104044319,1.6628526788 F,0,-1.0923154035,0.6108014669,-0.5139281126 F,0,0.0096398186,-1.254911731,-0.5235013218 F,0,1.082803103,0.6275100107,-0.5139281123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3525 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3596 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3525 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3842 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4018 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4018 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3883 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3842 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0087 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.3654 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.4677 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.3654 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.059 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.0528 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.375 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.375 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.205 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5144 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.8732 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.6106 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6297 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.7541 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.6162 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.5063 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.7209 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.7209 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6297 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.6162 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7541 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5144 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8732 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6106 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 116.3218 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 116.3218 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 112.8233 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -151.634 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 30.8233 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 88.7714 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -88.7714 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -30.8233 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 151.634 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.8197 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) 2.6729 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2484 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) -179.7558 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.8197 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -2.6729 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.2484 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.7558 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1104 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -179.9217 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 179.6191 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) -0.413 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0299 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 177.4288 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.9381 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,10) -2.5391 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0299 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.9381 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -177.4288 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 2.5391 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 159.6702 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,12) 22.9887 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -22.9887 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,12) -159.6702 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.1104 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.6191 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.9217 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.413 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000002 0.000205 -0.000806 2 6 0 0.000027 -0.003477 1.494484 3 6 0 1.202135 -0.021757 2.199045 4 6 0 1.205341 -0.070577 3.582370 5 6 0 0.000805 -0.104799 4.298603 6 6 0 -1.204114 -0.089086 3.582370 7 6 0 -1.201659 -0.040222 2.199045 8 1 0 -2.141750 -0.022501 1.662853 9 1 0 -2.146356 -0.116022 4.118183 10 7 0 0.001592 -0.207254 5.683119 11 1 0 -0.840981 0.086065 6.153804 12 1 0 0.839560 0.098974 6.153804 13 1 0 2.147885 -0.083035 4.118183 14 1 0 2.141843 0.010404 1.662853 15 9 0 -1.092315 0.610801 -0.513928 16 9 0 0.009640 -1.254912 -0.523501 17 9 0 1.082803 0.627510 -0.513928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495294 0.000000 3 C 2.506982 1.393487 0.000000 4 C 3.781138 2.411753 1.384189 0.000000 5 C 4.300691 2.805950 2.420379 1.401809 0.000000 6 C 3.781138 2.411753 2.776357 2.409526 1.401809 7 C 2.506982 1.393487 2.403865 2.776357 2.420379 8 H 2.712077 2.148468 3.386601 3.858740 3.397719 9 H 4.646118 3.391670 3.860618 3.394560 2.154757 10 N 5.687710 4.193590 3.689781 2.425044 1.388302 11 H 6.212394 4.735459 4.452647 3.290022 2.046168 12 H 6.212394 4.735459 3.973179 2.602848 2.046168 13 H 4.646118 3.391670 2.140394 1.084270 2.154757 14 H 2.712077 2.148468 1.082398 2.137320 3.397719 15 F 1.352506 2.367333 3.608997 4.745857 4.986728 16 F 1.359640 2.374541 3.217915 4.437401 4.957371 17 F 1.352506 2.367333 2.792134 4.157162 4.986728 6 7 8 9 10 6 C 0.000000 7 C 1.384189 0.000000 8 H 2.137320 1.082398 0.000000 9 H 1.084270 2.140394 2.457115 0.000000 10 N 2.425044 3.689781 4.559670 2.659141 0.000000 11 H 2.602848 3.973179 4.676797 2.426643 1.008717 12 H 3.290022 4.452647 5.391809 3.620176 1.008717 13 H 3.394560 3.860618 4.943003 4.294368 2.659141 14 H 3.858740 3.386601 4.283719 4.943003 4.559670 15 F 4.157162 2.792134 2.498151 4.805801 6.345805 16 F 4.437401 3.217915 3.305670 5.243150 6.294425 17 F 4.745857 3.608997 3.944443 5.695328 6.345805 11 12 13 14 15 11 H 0.000000 12 H 1.680591 0.000000 13 H 3.620176 2.426643 0.000000 14 H 5.391809 4.676797 2.457115 0.000000 15 F 6.693068 6.960801 5.695328 3.944443 0.000000 16 F 6.863540 6.863540 5.243150 3.305670 2.166860 17 F 6.960801 6.693068 4.805801 2.498151 2.175183 16 17 16 F 0.000000 17 F 2.166860 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 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 -0.394409 -1.835277 0.000000 2 6 0 -0.049511 -0.380303 0.000000 3 6 0 0.087933 0.311270 1.201933 4 6 0 0.362819 1.667887 1.204763 5 6 0 0.505458 2.370218 -0.000000 6 6 0 0.362819 1.667887 -1.204763 7 6 0 0.087933 0.311270 -1.201933 8 1 0 -0.012773 -0.215971 -2.141859 9 1 0 0.468535 2.193537 -2.147184 10 7 0 0.728483 3.740488 -0.000000 11 1 0 1.129705 4.128348 -0.840295 12 1 0 1.129705 4.128348 0.840295 13 1 0 0.468535 2.193537 2.147184 14 1 0 -0.012773 -0.215971 2.141859 15 9 0 0.087933 -2.478521 -1.087591 16 9 0 -1.736816 -2.051065 0.000000 17 9 0 0.087933 -2.478521 1.087591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215139 0.6270057 0.5642079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2306328555 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 333 RedAO= T EigKep= 2.17D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198947/Gau-1547749.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') 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') 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(RB3LYP) = -624.855304909 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 NBasis= 333 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 333 NOA= 41 NOB= 41 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.16942446D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 3.33D-14 2.78D-09 XBig12= 1.40D+02 8.07D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.33D-14 2.78D-09 XBig12= 4.22D+01 1.43D+00. 36 vectors produced by pass 2 Test12= 3.33D-14 2.78D-09 XBig12= 9.38D-01 1.64D-01. 36 vectors produced by pass 3 Test12= 3.33D-14 2.78D-09 XBig12= 1.51D-02 1.52D-02. 36 vectors produced by pass 4 Test12= 3.33D-14 2.78D-09 XBig12= 9.28D-05 1.34D-03. 36 vectors produced by pass 5 Test12= 3.33D-14 2.78D-09 XBig12= 3.02D-07 6.20D-05. 21 vectors produced by pass 6 Test12= 3.33D-14 2.78D-09 XBig12= 5.16D-10 2.41D-06. 5 vectors produced by pass 7 Test12= 3.33D-14 2.78D-09 XBig12= 9.21D-13 1.00D-07. 2 vectors produced by pass 8 Test12= 3.33D-14 2.78D-09 XBig12= 2.04D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 244 with 36 vectors. Isotropic polarizability for W= 0.000000 93.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70672 -24.70672 -24.70067 -14.34183 -10.42193 Alpha occ. eigenvalues -- -10.23642 -10.19525 -10.19476 -10.19443 -10.18636 Alpha occ. eigenvalues -- -10.18635 -1.30913 -1.22406 -1.21757 -0.94559 Alpha occ. eigenvalues -- -0.87082 -0.78000 -0.77007 -0.70051 -0.64233 Alpha occ. eigenvalues -- -0.63234 -0.58974 -0.58915 -0.57448 -0.53821 Alpha occ. eigenvalues -- -0.53488 -0.47316 -0.46963 -0.46431 -0.45542 Alpha occ. eigenvalues -- -0.44561 -0.43613 -0.43016 -0.42169 -0.40810 Alpha occ. eigenvalues -- -0.40598 -0.37782 -0.36590 -0.33768 -0.27566 Alpha occ. eigenvalues -- -0.23298 Alpha virt. eigenvalues -- -0.03107 -0.02799 -0.01267 0.01188 0.01267 Alpha virt. eigenvalues -- 0.03786 0.04109 0.04842 0.05656 0.06876 Alpha virt. eigenvalues -- 0.07257 0.07277 0.08176 0.09790 0.10651 Alpha virt. eigenvalues -- 0.11132 0.11405 0.12239 0.12576 0.13192 Alpha virt. eigenvalues -- 0.13863 0.13974 0.15062 0.15238 0.16021 Alpha virt. eigenvalues -- 0.16267 0.17466 0.18696 0.19193 0.19377 Alpha virt. eigenvalues -- 0.19725 0.19853 0.21153 0.21167 0.21449 Alpha virt. eigenvalues -- 0.21774 0.22579 0.23243 0.23719 0.24471 Alpha virt. eigenvalues -- 0.25082 0.25328 0.25638 0.26368 0.27798 Alpha virt. eigenvalues -- 0.28095 0.28470 0.29868 0.33032 0.33688 Alpha virt. eigenvalues -- 0.34865 0.35526 0.35578 0.36207 0.36636 Alpha virt. eigenvalues -- 0.37572 0.39403 0.40064 0.43821 0.44195 Alpha virt. eigenvalues -- 0.45911 0.46203 0.48410 0.49327 0.50728 Alpha virt. eigenvalues -- 0.50758 0.51129 0.51765 0.52040 0.53426 Alpha virt. eigenvalues -- 0.53937 0.56729 0.57393 0.59714 0.60071 Alpha virt. eigenvalues -- 0.60159 0.62460 0.63369 0.64814 0.65200 Alpha virt. eigenvalues -- 0.65794 0.65805 0.67929 0.68970 0.70268 Alpha virt. eigenvalues -- 0.70750 0.72851 0.73828 0.74778 0.75213 Alpha virt. eigenvalues -- 0.76296 0.77114 0.78578 0.80773 0.81001 Alpha virt. eigenvalues -- 0.82177 0.82595 0.83434 0.84857 0.85396 Alpha virt. eigenvalues -- 0.86051 0.86332 0.88997 0.89802 0.99883 Alpha virt. eigenvalues -- 1.00016 1.02176 1.02884 1.04452 1.08518 Alpha virt. eigenvalues -- 1.11483 1.14770 1.15314 1.17147 1.17684 Alpha virt. eigenvalues -- 1.21189 1.24784 1.25202 1.26739 1.28567 Alpha virt. eigenvalues -- 1.30010 1.30082 1.32588 1.32675 1.34043 Alpha virt. eigenvalues -- 1.35929 1.37589 1.38042 1.39517 1.40724 Alpha virt. eigenvalues -- 1.42675 1.43200 1.44183 1.45309 1.46702 Alpha virt. eigenvalues -- 1.47385 1.48690 1.50368 1.51272 1.52386 Alpha virt. eigenvalues -- 1.53521 1.60142 1.63321 1.63652 1.65660 Alpha virt. eigenvalues -- 1.68804 1.68988 1.74742 1.77278 1.77415 Alpha virt. eigenvalues -- 1.79468 1.84642 1.87442 1.90891 1.96810 Alpha virt. eigenvalues -- 1.97325 1.99311 1.99558 2.01133 2.05248 Alpha virt. eigenvalues -- 2.06372 2.07506 2.07841 2.12106 2.15216 Alpha virt. eigenvalues -- 2.16288 2.17391 2.21596 2.26141 2.26765 Alpha virt. eigenvalues -- 2.28879 2.36706 2.38195 2.41810 2.51072 Alpha virt. eigenvalues -- 2.51639 2.56088 2.58588 2.58763 2.60321 Alpha virt. eigenvalues -- 2.62887 2.63700 2.66876 2.73377 2.73797 Alpha virt. eigenvalues -- 2.75087 2.75164 2.78553 2.79361 2.81722 Alpha virt. eigenvalues -- 2.83467 2.84968 2.87031 2.90522 2.97650 Alpha virt. eigenvalues -- 3.06280 3.06486 3.09360 3.12922 3.13299 Alpha virt. eigenvalues -- 3.13710 3.15489 3.18663 3.21255 3.24169 Alpha virt. eigenvalues -- 3.29073 3.31446 3.33110 3.36737 3.37193 Alpha virt. eigenvalues -- 3.38387 3.39581 3.44193 3.44779 3.45871 Alpha virt. eigenvalues -- 3.46544 3.50222 3.52383 3.53563 3.54314 Alpha virt. eigenvalues -- 3.56994 3.58572 3.59627 3.61430 3.64223 Alpha virt. eigenvalues -- 3.64453 3.66266 3.69690 3.71996 3.76686 Alpha virt. eigenvalues -- 3.79405 3.81521 3.85686 3.90533 3.92860 Alpha virt. eigenvalues -- 3.93637 3.96428 3.96492 4.02115 4.08783 Alpha virt. eigenvalues -- 4.08804 4.17231 4.21972 4.26285 4.35745 Alpha virt. eigenvalues -- 4.52643 4.65999 4.79639 4.81379 4.85581 Alpha virt. eigenvalues -- 4.97068 5.01397 5.04790 5.11092 5.28768 Alpha virt. eigenvalues -- 5.37028 5.39729 6.35451 6.36277 6.39844 Alpha virt. eigenvalues -- 6.41258 6.41950 6.43795 6.47379 6.74519 Alpha virt. eigenvalues -- 6.77017 9.03227 9.03813 9.04916 9.14717 Alpha virt. eigenvalues -- 9.15871 9.16190 9.16553 9.26436 9.27192 Alpha virt. eigenvalues -- 9.43580 9.59920 9.62006 9.66982 9.80421 Alpha virt. eigenvalues -- 9.81707 23.64219 23.87576 24.02046 24.02860 Alpha virt. eigenvalues -- 24.11484 24.12224 24.16935 35.69762 66.83523 Alpha virt. eigenvalues -- 66.85027 66.87482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.915801 -0.428437 -0.109457 0.165411 -0.153567 0.165411 2 C -0.428437 12.985773 -1.364683 -1.237403 -1.533205 -1.237403 3 C -0.109457 -1.364683 16.912094 -0.937493 0.222491 -1.569660 4 C 0.165411 -1.237403 -0.937493 8.611812 0.320827 0.322137 5 C -0.153567 -1.533205 0.222491 0.320827 6.362837 0.320827 6 C 0.165411 -1.237403 -1.569660 0.322137 0.320827 8.611812 7 C -0.109457 -1.364683 -7.086470 -1.569660 0.222491 -0.937493 8 H -0.002611 -0.099190 0.004997 -0.005457 0.036489 -0.043345 9 H 0.000440 0.042240 -0.006530 -0.015096 -0.142015 0.443491 10 N 0.010727 0.022622 0.013809 -0.072247 0.165092 -0.072247 11 H 0.000172 0.002873 -0.006418 0.034754 -0.022823 -0.028256 12 H 0.000172 0.002873 0.002619 -0.028256 -0.022823 0.034754 13 H 0.000440 0.042240 0.016142 0.443491 -0.142015 -0.015096 14 H -0.002611 -0.099190 0.443867 -0.043345 0.036489 -0.005457 15 F 0.167958 -0.050361 0.100303 0.003526 0.010119 0.062866 16 F 0.231432 0.238859 -0.122910 -0.010355 -0.009705 -0.010355 17 F 0.167958 -0.050361 -0.138590 0.062866 0.010119 0.003526 7 8 9 10 11 12 1 C -0.109457 -0.002611 0.000440 0.010727 0.000172 0.000172 2 C -1.364683 -0.099190 0.042240 0.022622 0.002873 0.002873 3 C -7.086470 0.004997 -0.006530 0.013809 -0.006418 0.002619 4 C -1.569660 -0.005457 -0.015096 -0.072247 0.034754 -0.028256 5 C 0.222491 0.036489 -0.142015 0.165092 -0.022823 -0.022823 6 C -0.937493 -0.043345 0.443491 -0.072247 -0.028256 0.034754 7 C 16.912094 0.443867 0.016142 0.013809 0.002619 -0.006418 8 H 0.443867 0.558690 -0.006341 -0.000828 -0.000035 0.000034 9 H 0.016142 -0.006341 0.590494 -0.006730 0.006767 -0.000115 10 N 0.013809 -0.000828 -0.006730 6.690796 0.364772 0.364772 11 H 0.002619 -0.000035 0.006767 0.364772 0.456859 -0.035220 12 H -0.006418 0.000034 -0.000115 0.364772 -0.035220 0.456859 13 H -0.006530 0.000077 -0.000334 -0.006730 -0.000115 0.006767 14 H 0.004997 -0.000340 0.000077 -0.000828 0.000034 -0.000035 15 F -0.138590 0.006912 0.000034 -0.000065 0.000000 -0.000000 16 F -0.122910 0.000931 0.000009 0.000048 0.000001 0.000001 17 F 0.100303 0.000294 0.000023 -0.000065 -0.000000 0.000000 13 14 15 16 17 1 C 0.000440 -0.002611 0.167958 0.231432 0.167958 2 C 0.042240 -0.099190 -0.050361 0.238859 -0.050361 3 C 0.016142 0.443867 0.100303 -0.122910 -0.138590 4 C 0.443491 -0.043345 0.003526 -0.010355 0.062866 5 C -0.142015 0.036489 0.010119 -0.009705 0.010119 6 C -0.015096 -0.005457 0.062866 -0.010355 0.003526 7 C -0.006530 0.004997 -0.138590 -0.122910 0.100303 8 H 0.000077 -0.000340 0.006912 0.000931 0.000294 9 H -0.000334 0.000077 0.000034 0.000009 0.000023 10 N -0.006730 -0.000828 -0.000065 0.000048 -0.000065 11 H -0.000115 0.000034 0.000000 0.000001 -0.000000 12 H 0.006767 -0.000035 -0.000000 0.000001 0.000000 13 H 0.590494 -0.006341 0.000023 0.000009 0.000034 14 H -0.006341 0.558690 0.000294 0.000931 0.006912 15 F 0.000023 0.000294 9.157364 -0.012908 0.009747 16 F 0.000009 0.000931 -0.012908 9.110100 -0.012908 17 F 0.000034 0.006912 0.009747 -0.012908 9.157364 Mulliken charges: 1 1 C 0.980222 2 C 0.127434 3 C -0.374111 4 C -0.045511 5 C 0.318373 6 C -0.045511 7 C -0.374111 8 H 0.105857 9 H 0.077443 10 N -0.486707 11 H 0.224018 12 H 0.224018 13 H 0.077443 14 H 0.105857 15 F -0.317222 16 F -0.280270 17 F -0.317222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.980222 2 C 0.127434 3 C -0.268254 4 C 0.031932 5 C 0.318373 6 C 0.031932 7 C -0.268254 10 N -0.038671 15 F -0.317222 16 F -0.280270 17 F -0.317222 APT charges: 1 1 C 1.836248 2 C -0.350921 3 C 0.115128 4 C -0.195218 5 C 0.605611 6 C -0.195218 7 C 0.115128 8 H 0.063116 9 H 0.029714 10 N -0.714609 11 H 0.191740 12 H 0.191740 13 H 0.029714 14 H 0.063116 15 F -0.576334 16 F -0.632618 17 F -0.576334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.836248 2 C -0.350921 3 C 0.178243 4 C -0.165505 5 C 0.605611 6 C -0.165505 7 C 0.178243 10 N -0.331129 15 F -0.576334 16 F -0.632618 17 F -0.576334 Electronic spatial extent (au): = 1895.1640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9272 Y= 4.5053 Z= -0.0000 Tot= 4.9002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1970 YY= -57.3626 ZZ= -56.0755 XY= 6.0912 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6520 YY= 2.1825 ZZ= 3.4695 XY= 6.0912 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0093 YYY= 19.3401 ZZZ= 0.0000 XYY= 30.5290 XXY= -6.9511 XXZ= -0.0000 XZZ= -0.4605 YZZ= 0.9581 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.2516 YYYY= -1506.4297 ZZZZ= -361.1427 XXXY= -169.2129 XXXZ= 0.0000 YYYX= -32.0472 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -293.3842 XXZZ= -102.9801 YYZZ= -305.8099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.5580 N-N= 6.162306328555D+02 E-N=-2.703223147892D+03 KE= 6.227113047080D+02 Symmetry A' KE= 4.311274675894D+02 Symmetry A" KE= 1.915838371186D+02 Exact polarizability: 62.217 13.865 125.352 0.000 -0.000 94.368 Approx polarizability: 94.563 18.618 185.992 -0.000 -0.000 157.045 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 --- -3.6614 -1.1501 -0.0007 0.0012 0.0013 2.2857 Low frequencies --- 10.3309 92.4447 177.0458 Diagonal vibrational polarizability: 19.1645727 49.1804478 35.2592850 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 -- 9.2005 92.4447 177.0458 Red. masses -- 5.8838 6.5986 7.3871 Frc consts -- 0.0003 0.0332 0.1364 IR Inten -- 0.0802 0.5867 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.05 2 6 0.00 -0.00 -0.02 -0.23 0.05 -0.00 0.00 0.00 0.25 3 6 -0.21 0.04 -0.01 -0.22 0.05 -0.00 0.01 0.10 0.19 4 6 -0.22 0.03 -0.00 -0.09 0.03 -0.00 0.01 0.12 0.04 5 6 -0.00 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.03 6 6 0.22 -0.03 -0.00 -0.09 0.03 0.00 -0.01 -0.12 0.04 7 6 0.21 -0.04 -0.01 -0.22 0.05 0.00 -0.01 -0.10 0.19 8 1 0.38 -0.06 -0.02 -0.25 0.06 -0.00 -0.01 -0.19 0.25 9 1 0.39 -0.06 0.00 -0.05 0.02 0.00 -0.02 -0.21 -0.01 10 7 -0.00 0.00 0.00 0.35 -0.05 0.00 0.00 -0.00 -0.25 11 1 0.15 -0.02 0.06 0.45 -0.15 0.00 -0.03 -0.15 -0.33 12 1 -0.15 0.02 0.06 0.45 -0.15 -0.00 0.03 0.15 -0.33 13 1 -0.39 0.06 0.00 -0.05 0.02 -0.00 0.02 0.21 -0.01 14 1 -0.38 0.06 -0.02 -0.25 0.06 0.00 0.01 0.19 0.25 15 9 -0.19 0.03 -0.10 0.11 0.09 -0.00 0.05 0.28 -0.10 16 9 0.00 0.00 0.24 0.03 -0.26 0.00 0.00 0.00 -0.07 17 9 0.19 -0.03 -0.10 0.11 0.09 0.00 -0.05 -0.28 -0.10 4 5 6 A' A' A" Frequencies -- 224.2269 311.2021 324.0856 Red. masses -- 6.1624 9.8740 1.0410 Frc consts -- 0.1825 0.5634 0.0644 IR Inten -- 3.0450 2.5635 15.8576 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.00 0.02 0.17 0.00 -0.00 -0.00 0.01 2 6 0.19 -0.04 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.05 -0.01 0.00 -0.05 -0.15 0.06 0.01 0.00 -0.00 4 6 -0.26 0.03 0.00 -0.01 -0.20 0.05 0.02 -0.00 -0.02 5 6 -0.14 0.00 0.00 -0.04 -0.30 -0.00 0.00 0.00 -0.02 6 6 -0.26 0.03 -0.00 -0.01 -0.20 -0.05 -0.02 0.00 -0.02 7 6 -0.05 -0.01 -0.00 -0.05 -0.15 -0.06 -0.01 -0.00 -0.00 8 1 -0.07 -0.01 -0.00 -0.07 -0.24 0.00 -0.03 -0.00 0.00 9 1 -0.37 0.06 0.00 0.02 -0.13 -0.01 -0.08 0.01 -0.02 10 7 0.22 -0.05 0.00 -0.08 -0.33 -0.00 0.00 0.00 -0.01 11 1 0.36 -0.19 0.01 -0.11 -0.30 -0.00 0.65 -0.08 0.26 12 1 0.36 -0.19 -0.01 -0.11 -0.30 0.00 -0.65 0.08 0.26 13 1 -0.37 0.06 -0.00 0.02 -0.13 0.01 0.08 -0.01 -0.02 14 1 -0.07 -0.01 0.00 -0.07 -0.24 -0.00 0.03 0.00 0.00 15 9 0.02 -0.12 0.01 0.08 0.29 -0.03 0.01 0.01 0.00 16 9 0.08 0.29 0.00 0.02 0.24 -0.00 -0.00 -0.00 0.01 17 9 0.02 -0.12 -0.01 0.08 0.29 0.03 -0.01 -0.01 0.00 7 8 9 A" A' A" Frequencies -- 358.9025 402.9363 416.8916 Red. masses -- 5.0327 6.6377 3.1338 Frc consts -- 0.3819 0.6350 0.3209 IR Inten -- 0.8819 7.4246 0.8076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.03 -0.01 -0.00 0.00 0.00 0.01 2 6 0.00 -0.00 -0.05 -0.22 0.05 -0.00 -0.00 0.00 0.06 3 6 -0.01 0.03 -0.09 -0.24 0.05 -0.00 0.19 0.00 0.05 4 6 0.01 -0.01 -0.17 0.13 -0.02 -0.00 -0.18 0.07 -0.05 5 6 -0.00 -0.00 -0.15 0.22 -0.04 0.00 0.00 -0.00 -0.07 6 6 -0.01 0.01 -0.17 0.13 -0.02 0.00 0.18 -0.07 -0.05 7 6 0.01 -0.03 -0.09 -0.24 0.05 0.00 -0.19 -0.00 0.05 8 1 0.04 -0.07 -0.07 -0.39 0.08 -0.00 -0.43 -0.01 0.08 9 1 -0.00 -0.04 -0.20 0.13 -0.03 -0.00 0.37 -0.17 -0.08 10 7 0.00 -0.00 0.26 -0.09 0.01 -0.00 -0.00 -0.00 0.08 11 1 -0.26 0.38 0.31 -0.29 0.18 -0.01 0.04 0.12 0.15 12 1 0.26 -0.38 0.31 -0.29 0.18 0.01 -0.04 -0.12 0.15 13 1 0.00 0.04 -0.20 0.13 -0.03 0.00 -0.37 0.17 -0.08 14 1 -0.04 0.07 -0.07 -0.39 0.08 0.00 0.43 0.01 0.08 15 9 0.11 0.18 0.03 0.12 -0.14 0.12 -0.05 -0.02 -0.00 16 9 -0.00 0.00 0.14 -0.01 0.23 0.00 0.00 0.00 -0.07 17 9 -0.11 -0.18 0.03 0.12 -0.14 -0.12 0.05 0.02 -0.00 10 11 12 A" A' A' Frequencies -- 426.8761 496.1113 532.4968 Red. masses -- 4.0476 2.1815 2.0174 Frc consts -- 0.4346 0.3163 0.3370 IR Inten -- 0.7815 157.2350 213.1111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.06 -0.01 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 -0.13 0.12 -0.02 -0.00 0.03 -0.03 -0.00 3 6 0.10 -0.11 -0.11 -0.06 0.02 -0.00 -0.06 -0.01 -0.00 4 6 -0.13 -0.05 0.08 -0.01 0.01 0.01 0.04 -0.02 -0.02 5 6 -0.00 -0.00 0.13 0.15 -0.02 -0.00 0.09 -0.02 -0.00 6 6 0.13 0.05 0.08 -0.01 0.01 -0.01 0.04 -0.02 0.02 7 6 -0.10 0.11 -0.11 -0.06 0.02 0.00 -0.06 -0.01 0.00 8 1 -0.22 0.25 -0.18 -0.28 0.07 -0.00 -0.20 0.02 0.00 9 1 0.25 0.15 0.16 -0.24 0.06 -0.01 -0.09 -0.00 0.01 10 7 0.00 -0.00 -0.15 0.04 -0.06 -0.00 -0.13 0.12 0.00 11 1 0.07 -0.26 -0.23 -0.47 0.29 -0.06 0.55 -0.31 0.10 12 1 -0.07 0.26 -0.23 -0.47 0.29 0.06 0.55 -0.31 -0.10 13 1 -0.25 -0.15 0.16 -0.24 0.06 0.01 -0.09 -0.00 -0.01 14 1 0.22 -0.25 -0.18 -0.28 0.07 0.00 -0.20 0.02 -0.00 15 9 0.11 0.08 0.01 -0.06 0.01 -0.08 -0.03 0.01 -0.07 16 9 0.00 0.00 0.16 0.08 -0.03 -0.00 0.07 0.01 0.00 17 9 -0.11 -0.08 0.01 -0.06 0.01 0.08 -0.03 0.01 0.07 13 14 15 A" A' A' Frequencies -- 569.3758 588.2580 609.3758 Red. masses -- 11.8543 3.5313 5.6166 Frc consts -- 2.2642 0.7200 1.2288 IR Inten -- 0.3109 7.2607 8.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.26 0.10 -0.02 0.00 -0.03 -0.12 0.00 2 6 -0.00 -0.00 0.13 -0.20 0.05 -0.00 -0.07 -0.23 -0.00 3 6 0.01 0.03 0.20 -0.05 0.02 0.00 -0.02 -0.14 -0.12 4 6 0.01 0.05 -0.02 0.05 -0.00 0.01 -0.03 -0.10 -0.14 5 6 0.00 0.00 -0.08 -0.18 0.03 0.00 0.01 0.18 0.00 6 6 -0.01 -0.05 -0.02 0.05 -0.00 -0.01 -0.03 -0.10 0.14 7 6 -0.01 -0.03 0.20 -0.05 0.02 -0.00 -0.02 -0.14 0.12 8 1 -0.03 -0.16 0.27 0.30 -0.05 0.00 0.06 -0.04 0.05 9 1 -0.03 -0.19 -0.10 0.54 -0.10 -0.00 0.01 -0.32 0.02 10 7 0.00 0.00 0.02 0.05 -0.04 0.00 0.11 0.24 -0.00 11 1 0.01 0.11 0.07 -0.10 0.03 -0.03 -0.17 0.42 -0.04 12 1 -0.01 -0.11 0.07 -0.10 0.03 0.03 -0.17 0.42 0.04 13 1 0.03 0.19 -0.10 0.54 -0.10 0.00 0.01 -0.32 -0.02 14 1 0.03 0.16 0.27 0.30 -0.05 -0.00 0.06 -0.04 -0.05 15 9 0.28 -0.23 -0.23 -0.06 -0.04 -0.12 0.07 0.07 -0.10 16 9 0.00 0.00 0.34 0.19 0.05 -0.00 -0.09 0.10 -0.00 17 9 -0.28 0.23 -0.23 -0.06 -0.04 0.12 0.07 0.07 0.10 16 17 18 A" A' A' Frequencies -- 655.3452 746.0095 747.9298 Red. masses -- 7.0189 9.0380 4.0009 Frc consts -- 1.7761 2.9636 1.3187 IR Inten -- 1.2888 0.0515 3.6023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.20 -0.00 0.01 0.05 0.00 2 6 -0.00 0.00 -0.11 -0.13 0.03 0.00 0.30 -0.07 -0.00 3 6 0.06 0.29 -0.21 0.03 -0.15 -0.02 -0.14 0.00 -0.01 4 6 0.06 0.28 0.19 -0.09 -0.12 -0.06 0.12 -0.05 -0.02 5 6 0.00 -0.00 0.11 0.13 0.04 0.00 -0.25 0.07 -0.00 6 6 -0.06 -0.28 0.19 -0.09 -0.12 0.06 0.12 -0.05 0.02 7 6 -0.06 -0.29 -0.21 0.03 -0.15 0.02 -0.14 0.00 0.01 8 1 -0.04 -0.21 -0.26 0.17 -0.23 0.05 -0.39 0.05 0.01 9 1 -0.03 -0.19 0.25 -0.20 -0.22 -0.01 0.43 -0.15 -0.00 10 7 -0.00 0.00 0.08 0.03 0.18 -0.00 0.04 0.02 -0.00 11 1 0.02 0.07 0.12 -0.03 0.25 -0.00 -0.01 0.02 -0.02 12 1 -0.02 -0.07 0.12 -0.03 0.25 0.00 -0.01 0.02 0.02 13 1 0.03 0.19 0.25 -0.20 -0.22 0.01 0.43 -0.15 0.00 14 1 0.04 0.21 -0.26 0.17 -0.23 -0.05 -0.39 0.05 -0.01 15 9 0.02 -0.02 -0.03 -0.15 0.05 0.26 -0.03 0.03 0.09 16 9 0.00 -0.00 0.01 0.34 -0.04 0.00 0.00 -0.05 -0.00 17 9 -0.02 0.02 -0.03 -0.15 0.05 -0.26 -0.03 0.03 -0.09 19 20 21 A" A' A' Frequencies -- 822.2554 839.7458 848.0599 Red. masses -- 1.2575 2.2203 3.5055 Frc consts -- 0.5009 0.9225 1.4854 IR Inten -- 0.2726 48.2288 23.7434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 2 6 0.00 0.00 -0.00 0.11 0.02 -0.00 -0.06 0.09 -0.00 3 6 0.06 -0.01 -0.00 -0.06 -0.03 0.09 0.02 -0.10 0.18 4 6 0.09 -0.02 0.00 -0.10 0.01 0.08 0.08 -0.04 0.17 5 6 0.00 -0.00 0.00 0.14 -0.03 -0.00 -0.12 0.04 -0.00 6 6 -0.09 0.02 0.00 -0.10 0.01 -0.08 0.08 -0.04 -0.17 7 6 -0.06 0.01 -0.00 -0.06 -0.03 -0.09 0.02 -0.10 -0.18 8 1 0.38 -0.07 0.00 0.29 -0.19 -0.05 -0.31 -0.21 -0.09 9 1 0.57 -0.11 0.00 0.55 -0.08 -0.07 -0.40 0.11 -0.14 10 7 0.00 0.00 -0.01 -0.02 0.09 0.00 0.07 0.16 0.00 11 1 0.05 -0.00 0.02 0.01 0.11 0.02 -0.02 0.21 -0.02 12 1 -0.05 0.00 0.02 0.01 0.11 -0.02 -0.02 0.21 0.02 13 1 -0.57 0.11 0.00 0.55 -0.08 0.07 -0.40 0.11 0.14 14 1 -0.38 0.07 0.00 0.29 -0.19 0.05 -0.31 -0.21 0.09 15 9 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.04 16 9 -0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.02 0.00 0.00 17 9 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.02 0.04 22 23 24 A' A" A' Frequencies -- 961.7541 968.5146 1026.9005 Red. masses -- 1.3753 1.3493 3.5739 Frc consts -- 0.7495 0.7457 2.2205 IR Inten -- 6.8028 0.1467 18.1524 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.09 -0.00 2 6 0.05 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 3 6 -0.10 0.02 0.00 0.10 -0.02 -0.00 0.00 0.03 -0.19 4 6 0.07 -0.01 0.00 -0.07 0.01 -0.00 0.01 0.06 0.25 5 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.07 -0.01 -0.00 0.07 -0.01 -0.00 0.01 0.06 -0.25 7 6 -0.10 0.02 -0.00 -0.10 0.02 -0.00 0.00 0.03 0.19 8 1 0.58 -0.12 0.01 0.57 -0.13 0.01 -0.03 -0.19 0.32 9 1 -0.36 0.07 0.00 -0.37 0.08 0.00 -0.05 -0.24 -0.43 10 7 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.01 12 1 -0.00 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 -0.01 13 1 -0.36 0.07 -0.00 0.37 -0.08 0.00 -0.05 -0.24 0.43 14 1 0.58 -0.12 -0.01 -0.57 0.13 0.01 -0.03 -0.19 -0.32 15 9 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.02 16 9 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.00 17 9 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.02 25 26 27 A' A" A' Frequencies -- 1073.0268 1074.2510 1091.8763 Red. masses -- 4.4104 1.6600 8.8641 Frc consts -- 2.9919 1.1287 6.2263 IR Inten -- 163.8455 35.5511 225.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.24 0.00 0.00 0.00 -0.11 0.64 -0.29 -0.00 2 6 0.02 0.26 0.00 0.00 0.00 -0.06 -0.15 -0.17 -0.00 3 6 0.01 0.02 -0.13 -0.00 -0.04 0.04 0.02 -0.02 0.07 4 6 -0.02 -0.09 -0.03 0.00 0.03 0.08 0.01 0.06 0.04 5 6 0.00 0.01 0.00 0.00 0.00 -0.10 -0.00 0.00 -0.00 6 6 -0.02 -0.09 0.03 -0.00 -0.03 0.08 0.01 0.06 -0.04 7 6 0.01 0.02 0.13 0.00 0.04 0.04 0.02 -0.02 -0.07 8 1 -0.11 -0.28 0.32 0.07 0.25 -0.09 -0.09 0.26 -0.22 9 1 -0.07 -0.38 -0.13 -0.04 -0.10 0.05 0.07 0.20 0.04 10 7 0.00 0.02 0.00 0.00 0.00 -0.09 -0.00 -0.01 -0.00 11 1 0.01 0.01 -0.00 0.00 0.59 0.18 0.00 -0.02 0.00 12 1 0.01 0.01 0.00 -0.00 -0.59 0.18 0.00 -0.02 -0.00 13 1 -0.07 -0.38 0.13 0.04 0.10 0.05 0.07 0.20 -0.04 14 1 -0.11 -0.28 -0.32 -0.07 -0.25 -0.09 -0.09 0.26 0.22 15 9 -0.00 -0.06 -0.05 -0.01 0.02 0.03 -0.09 0.10 0.11 16 9 -0.15 -0.06 -0.00 -0.00 -0.00 0.01 -0.16 -0.01 0.00 17 9 -0.00 -0.06 0.05 0.01 -0.02 0.03 -0.09 0.10 -0.11 28 29 30 A" A" A' Frequencies -- 1126.6172 1163.9808 1207.2001 Red. masses -- 3.4108 1.4278 1.1372 Frc consts -- 2.5507 1.1397 0.9764 IR Inten -- 164.7510 12.0898 67.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.40 -0.00 0.00 -0.12 -0.00 0.03 -0.00 2 6 -0.00 0.00 0.04 0.00 0.00 0.01 -0.00 -0.02 -0.00 3 6 -0.01 0.00 -0.03 0.01 0.07 -0.01 0.01 0.04 0.04 4 6 -0.01 -0.05 0.03 -0.01 -0.06 -0.00 -0.01 -0.04 0.02 5 6 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.01 0.03 -0.00 6 6 0.01 0.05 0.03 0.01 0.06 -0.00 -0.01 -0.04 -0.02 7 6 0.01 -0.00 -0.03 -0.01 -0.07 -0.01 0.01 0.04 -0.04 8 1 -0.03 -0.05 -0.00 -0.08 -0.39 0.18 0.09 0.42 -0.26 9 1 0.06 0.33 0.18 0.10 0.45 0.22 -0.09 -0.42 -0.24 10 7 -0.00 -0.00 -0.09 0.00 0.00 -0.03 -0.01 -0.01 0.00 11 1 -0.00 0.48 0.14 0.00 0.15 0.04 0.01 -0.03 -0.00 12 1 0.00 -0.48 0.14 -0.00 -0.15 0.04 0.01 -0.03 0.00 13 1 -0.06 -0.33 0.18 -0.10 -0.45 0.22 -0.09 -0.42 0.24 14 1 0.03 0.05 -0.00 0.08 0.39 0.18 0.09 0.42 0.26 15 9 0.03 -0.05 -0.10 -0.01 0.01 0.03 0.00 -0.01 -0.00 16 9 -0.00 -0.00 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 17 9 -0.03 0.05 -0.10 0.01 -0.01 0.03 0.00 -0.01 0.00 31 32 33 A' A' A" Frequencies -- 1309.0186 1324.3260 1341.3545 Red. masses -- 5.2737 3.4648 2.7923 Frc consts -- 5.3242 3.5803 2.9600 IR Inten -- 295.2988 212.5918 15.1704 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.20 -0.00 0.05 0.33 -0.00 -0.00 -0.00 -0.07 2 6 -0.04 -0.17 0.00 -0.06 -0.24 0.00 0.00 0.00 0.29 3 6 -0.02 -0.13 0.08 -0.00 -0.03 -0.06 -0.01 -0.06 -0.07 4 6 0.02 0.14 -0.01 0.00 0.01 0.07 0.02 0.12 -0.10 5 6 0.10 0.41 0.00 -0.03 -0.13 0.00 -0.00 0.00 0.10 6 6 0.02 0.14 0.01 0.00 0.01 -0.07 -0.02 -0.12 -0.10 7 6 -0.02 -0.13 -0.08 -0.00 -0.03 0.06 0.01 0.06 -0.07 8 1 -0.07 -0.34 0.03 0.07 0.35 -0.15 0.08 0.37 -0.25 9 1 -0.02 -0.12 -0.16 0.09 0.43 0.17 0.08 0.40 0.20 10 7 -0.06 -0.21 -0.00 0.01 0.07 -0.00 0.00 -0.00 -0.01 11 1 -0.02 -0.38 -0.05 0.04 0.13 0.03 -0.01 0.10 0.03 12 1 -0.02 -0.38 0.05 0.04 0.13 -0.03 0.01 -0.10 0.03 13 1 -0.02 -0.12 0.16 0.09 0.43 -0.17 -0.08 -0.40 0.20 14 1 -0.07 -0.34 -0.03 0.07 0.35 0.15 -0.08 -0.37 -0.25 15 9 0.01 -0.02 -0.01 0.01 -0.04 -0.03 -0.00 -0.01 0.01 16 9 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.01 17 9 0.01 -0.02 0.01 0.01 -0.04 0.03 0.00 0.01 0.01 34 35 36 A" A" A' Frequencies -- 1362.7616 1472.5429 1558.1215 Red. masses -- 1.8101 2.9400 2.6384 Frc consts -- 1.9805 3.7561 3.7740 IR Inten -- 0.6907 7.2858 30.0682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.06 0.00 2 6 0.00 0.00 0.02 -0.00 -0.00 -0.16 0.04 0.17 -0.00 3 6 -0.02 -0.11 -0.06 -0.03 -0.15 0.05 -0.02 -0.09 -0.10 4 6 0.01 0.04 -0.02 0.04 0.18 0.00 -0.02 -0.10 0.10 5 6 -0.00 -0.00 0.17 0.00 0.00 -0.15 0.04 0.19 0.00 6 6 -0.01 -0.04 -0.02 -0.04 -0.18 0.00 -0.02 -0.10 -0.10 7 6 0.02 0.11 -0.06 0.03 0.15 0.05 -0.02 -0.09 0.10 8 1 -0.10 -0.45 0.27 -0.04 -0.17 0.26 0.09 0.40 -0.18 9 1 -0.06 -0.28 -0.16 0.08 0.37 0.34 0.09 0.41 0.18 10 7 0.00 0.00 -0.05 0.00 0.00 0.06 -0.01 -0.04 -0.00 11 1 -0.00 0.26 0.07 -0.01 -0.23 -0.05 -0.02 -0.12 -0.04 12 1 0.00 -0.26 0.07 0.01 0.23 -0.05 -0.02 -0.12 0.04 13 1 0.06 0.28 -0.16 -0.08 -0.37 0.34 0.09 0.41 -0.18 14 1 0.10 0.45 0.27 0.04 0.17 0.26 0.09 0.40 0.18 15 9 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 38 39 A" A' A' Frequencies -- 1618.5898 1651.6865 1665.0791 Red. masses -- 6.1457 2.0437 1.7758 Frc consts -- 9.4863 3.2849 2.9008 IR Inten -- 9.0083 19.4137 214.4676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 0.00 0.01 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.33 -0.02 -0.09 -0.00 -0.01 -0.06 0.00 3 6 0.02 0.11 0.21 0.03 0.13 0.04 0.02 0.10 0.03 4 6 0.01 0.07 -0.21 -0.03 -0.12 0.03 -0.02 -0.10 0.02 5 6 -0.00 -0.00 0.38 0.03 0.06 0.00 0.01 0.10 0.00 6 6 -0.01 -0.07 -0.21 -0.03 -0.12 -0.03 -0.02 -0.10 -0.02 7 6 -0.02 -0.11 0.21 0.03 0.13 -0.04 0.02 0.10 -0.03 8 1 0.07 0.33 -0.04 -0.03 -0.14 0.13 -0.03 -0.11 0.09 9 1 0.05 0.27 -0.03 0.03 0.12 0.11 0.02 0.08 0.09 10 7 0.00 0.00 -0.06 0.02 0.07 0.00 -0.04 -0.09 -0.00 11 1 -0.00 0.27 0.07 -0.24 -0.45 -0.35 0.28 0.45 0.39 12 1 0.00 -0.27 0.07 -0.24 -0.45 0.35 0.28 0.45 -0.39 13 1 -0.05 -0.27 -0.03 0.03 0.12 -0.11 0.02 0.08 -0.09 14 1 -0.07 -0.33 -0.04 -0.03 -0.14 -0.13 -0.03 -0.11 -0.09 15 9 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 9 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 41 42 A" A' A" Frequencies -- 3162.6128 3162.9817 3193.6688 Red. masses -- 1.0891 1.0889 1.0921 Frc consts -- 6.4179 6.4187 6.5630 IR Inten -- 8.0652 13.6468 4.8484 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.03 -0.05 4 6 -0.01 -0.03 -0.05 0.01 0.03 0.05 -0.00 -0.01 -0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.05 0.01 0.03 -0.05 0.00 0.01 -0.01 7 6 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.05 8 1 -0.01 -0.07 -0.14 -0.02 -0.09 -0.16 0.06 0.33 0.60 9 1 -0.07 -0.33 0.60 -0.07 -0.33 0.59 -0.02 -0.08 0.13 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.33 0.60 -0.07 -0.33 -0.59 0.02 0.08 0.13 14 1 0.01 0.07 -0.14 -0.02 -0.09 0.16 -0.06 -0.33 0.60 15 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A' A' A" Frequencies -- 3194.4077 3569.1460 3667.5137 Red. masses -- 1.0932 1.0471 1.0998 Frc consts -- 6.5725 7.8587 8.7156 IR Inten -- 0.0141 33.0766 22.1408 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.03 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.01 0.01 -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 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.01 -0.03 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.06 0.33 0.59 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.02 -0.09 0.16 0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.04 0.04 0.00 0.00 0.00 -0.08 11 1 -0.00 -0.00 0.00 -0.26 -0.27 0.60 -0.28 -0.27 0.59 12 1 -0.00 -0.00 -0.00 -0.26 -0.27 -0.60 0.28 0.27 0.59 13 1 -0.02 -0.09 -0.16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.06 0.33 -0.59 0.00 -0.00 0.00 0.00 0.00 0.00 15 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 9 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 9 and mass 18.99840 Atom 16 has atomic number 9 and mass 18.99840 Atom 17 has atomic number 9 and mass 18.99840 Molecular mass: 161.04523 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 639.635765 2878.348988 3198.716447 X 0.209715 0.000000 0.977763 Y 0.977763 0.000000 -0.209715 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13541 0.03009 0.02708 Rotational constants (GHZ): 2.82151 0.62701 0.56421 Zero-point vibrational energy 317887.9 (Joules/Mol) 75.97703 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.24 133.01 254.73 322.61 447.75 (Kelvin) 466.29 516.38 579.74 599.81 614.18 713.79 766.14 819.20 846.37 876.76 942.90 1073.34 1076.10 1183.04 1208.21 1220.17 1383.75 1393.48 1477.48 1543.85 1545.61 1570.97 1620.95 1674.71 1736.89 1883.39 1905.41 1929.91 1960.71 2118.66 2241.79 2328.79 2376.41 2395.68 4550.29 4550.83 4594.98 4596.04 5135.21 5276.73 Zero-point correction= 0.121077 (Hartree/Particle) Thermal correction to Energy= 0.130504 Thermal correction to Enthalpy= 0.131448 Thermal correction to Gibbs Free Energy= 0.084547 Sum of electronic and zero-point Energies= -624.734228 Sum of electronic and thermal Energies= -624.724801 Sum of electronic and thermal Enthalpies= -624.723856 Sum of electronic and thermal Free Energies= -624.770758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.893 36.076 98.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 30.155 Vibrational 80.115 30.115 27.419 Vibration 1 0.593 1.987 8.177 Vibration 2 0.602 1.955 3.608 Vibration 3 0.628 1.871 2.359 Vibration 4 0.649 1.804 1.925 Vibration 5 0.700 1.652 1.356 Vibration 6 0.709 1.627 1.289 Vibration 7 0.734 1.557 1.127 Vibration 8 0.768 1.464 0.952 Vibration 9 0.780 1.434 0.903 Vibration 10 0.789 1.412 0.869 Vibration 11 0.852 1.259 0.668 Vibration 12 0.887 1.178 0.582 Vibration 13 0.925 1.097 0.505 Vibration 14 0.945 1.057 0.470 Vibration 15 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.129147D-38 -38.888917 -89.545041 Total V=0 0.634801D+17 16.802638 38.689504 Vib (Bot) 0.185070D-52 -52.732665 -121.421447 Vib (Bot) 1 0.225214D+02 1.352595 3.114465 Vib (Bot) 2 0.222313D+01 0.346964 0.798914 Vib (Bot) 3 0.113560D+01 0.055226 0.127164 Vib (Bot) 4 0.880582D+00 -0.055230 -0.127172 Vib (Bot) 5 0.607196D+00 -0.216671 -0.498904 Vib (Bot) 6 0.578616D+00 -0.237610 -0.547116 Vib (Bot) 7 0.511070D+00 -0.291520 -0.671250 Vib (Bot) 8 0.441390D+00 -0.355177 -0.817826 Vib (Bot) 9 0.422185D+00 -0.374497 -0.862312 Vib (Bot) 10 0.409164D+00 -0.388103 -0.893639 Vib (Bot) 11 0.332424D+00 -0.478308 -1.101345 Vib (Bot) 12 0.299638D+00 -0.523403 -1.205179 Vib (Bot) 13 0.270472D+00 -0.567878 -1.307588 Vib (Bot) 14 0.256894D+00 -0.590247 -1.359093 Vib (Bot) 15 0.242671D+00 -0.614982 -1.416049 Vib (V=0) 0.909684D+03 2.958891 6.813097 Vib (V=0) 1 0.230269D+02 1.362236 3.136664 Vib (V=0) 2 0.277866D+01 0.443835 1.021968 Vib (V=0) 3 0.174080D+01 0.240750 0.554347 Vib (V=0) 4 0.151263D+01 0.179733 0.413852 Vib (V=0) 5 0.128657D+01 0.109432 0.251977 Vib (V=0) 6 0.126472D+01 0.101994 0.234851 Vib (V=0) 7 0.121498D+01 0.084568 0.194725 Vib (V=0) 8 0.116695D+01 0.067053 0.154396 Vib (V=0) 9 0.115440D+01 0.062357 0.143581 Vib (V=0) 10 0.114608D+01 0.059214 0.136345 Vib (V=0) 11 0.110042D+01 0.041559 0.095693 Vib (V=0) 12 0.108291D+01 0.034592 0.079651 Vib (V=0) 13 0.106847D+01 0.028761 0.066225 Vib (V=0) 14 0.106213D+01 0.026179 0.060280 Vib (V=0) 15 0.105578D+01 0.023573 0.054278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803296D+08 7.904876 18.201649 Rotational 0.868703D+06 5.938872 13.674757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000074 0.000009603 -0.000030450 2 6 0.000000181 -0.000023569 0.000003618 3 6 0.000030919 0.000015656 0.000005818 4 6 -0.000028071 -0.000011589 0.000026897 5 6 -0.000000337 0.000043902 -0.000135585 6 6 0.000028246 -0.000011156 0.000026897 7 6 -0.000031155 0.000015179 0.000005818 8 1 0.000010513 0.000002389 -0.000003196 9 1 -0.000002028 -0.000005813 -0.000011657 10 7 0.000000688 -0.000089529 0.000127408 11 1 0.000011513 0.000032155 -0.000008639 12 1 -0.000012006 0.000031974 -0.000008639 13 1 0.000002117 -0.000005782 -0.000011657 14 1 -0.000010549 0.000002227 -0.000003196 15 9 -0.000003562 -0.000012330 0.000008137 16 9 -0.000000146 0.000018958 0.000000290 17 9 0.000003751 -0.000012274 0.000008137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135585 RMS 0.000033081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111652 RMS 0.000016112 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 --- 0.00003 0.00555 0.01267 0.01361 0.01515 Eigenvalues --- 0.01700 0.01922 0.02139 0.02283 0.02721 Eigenvalues --- 0.02820 0.02915 0.11381 0.11607 0.11978 Eigenvalues --- 0.11978 0.12659 0.12793 0.12993 0.14357 Eigenvalues --- 0.17954 0.19294 0.19430 0.19922 0.21428 Eigenvalues --- 0.23108 0.24643 0.25735 0.30712 0.32191 Eigenvalues --- 0.33856 0.35191 0.35235 0.35811 0.35980 Eigenvalues --- 0.36562 0.40924 0.41249 0.44383 0.45600 Eigenvalues --- 0.46661 0.46902 0.47075 0.50123 0.51189 Angle between quadratic step and forces= 55.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072144 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 8.99D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82570 0.00001 0.00000 0.00010 0.00010 2.82580 R2 2.55587 -0.00001 0.00000 -0.00003 -0.00003 2.55584 R3 2.56935 -0.00002 0.00000 -0.00007 -0.00007 2.56927 R4 2.55587 -0.00001 0.00000 -0.00003 -0.00003 2.55584 R5 2.63331 0.00001 0.00000 0.00001 0.00001 2.63332 R6 2.63331 0.00001 0.00000 0.00001 0.00001 2.63332 R7 2.61574 0.00000 0.00000 0.00004 0.00004 2.61578 R8 2.04544 -0.00001 0.00000 -0.00003 -0.00003 2.04541 R9 2.64903 -0.00002 0.00000 -0.00013 -0.00013 2.64890 R10 2.04897 -0.00000 0.00000 -0.00001 -0.00001 2.04896 R11 2.64903 -0.00002 0.00000 -0.00013 -0.00013 2.64890 R12 2.62351 0.00011 0.00000 0.00071 0.00071 2.62422 R13 2.61574 0.00000 0.00000 0.00004 0.00004 2.61578 R14 2.04897 -0.00000 0.00000 -0.00001 -0.00001 2.04896 R15 2.04544 -0.00001 0.00000 -0.00003 -0.00003 2.04541 R16 1.90620 -0.00000 0.00000 0.00012 0.00012 1.90631 R17 1.90620 -0.00000 0.00000 0.00012 0.00012 1.90631 A1 1.96115 -0.00001 0.00000 -0.00005 -0.00005 1.96110 A2 1.96293 0.00001 0.00000 0.00002 0.00002 1.96295 A3 1.96115 -0.00001 0.00000 -0.00005 -0.00005 1.96110 A4 1.85108 -0.00001 0.00000 -0.00000 -0.00000 1.85108 A5 1.86842 0.00002 0.00000 0.00009 0.00009 1.86851 A6 1.85108 -0.00001 0.00000 -0.00000 -0.00000 1.85108 A7 2.10094 0.00000 0.00000 -0.00002 -0.00002 2.10092 A8 2.10094 0.00000 0.00000 -0.00002 -0.00002 2.10092 A9 2.08052 -0.00000 0.00000 0.00004 0.00004 2.08056 A10 2.10337 -0.00001 0.00000 -0.00006 -0.00006 2.10331 A11 2.09218 -0.00001 0.00000 -0.00004 -0.00004 2.09214 A12 2.08760 0.00001 0.00000 0.00010 0.00010 2.08770 A13 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10538 A14 2.09010 -0.00001 0.00000 -0.00010 -0.00010 2.09001 A15 2.08770 0.00001 0.00000 0.00010 0.00010 2.08780 A16 2.06833 0.00001 0.00000 0.00008 0.00008 2.06841 A17 2.10698 -0.00000 0.00000 -0.00005 -0.00005 2.10693 A18 2.10698 -0.00000 0.00000 -0.00005 -0.00005 2.10693 A19 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10538 A20 2.08770 0.00001 0.00000 0.00010 0.00010 2.08780 A21 2.09010 -0.00001 0.00000 -0.00010 -0.00010 2.09001 A22 2.10337 -0.00001 0.00000 -0.00006 -0.00006 2.10331 A23 2.09218 -0.00001 0.00000 -0.00004 -0.00004 2.09214 A24 2.08760 0.00001 0.00000 0.00010 0.00010 2.08770 A25 2.03020 -0.00002 0.00000 -0.00116 -0.00117 2.02903 A26 2.03020 -0.00002 0.00000 -0.00116 -0.00117 2.02903 A27 1.96914 -0.00000 0.00000 -0.00120 -0.00121 1.96793 D1 -2.64651 -0.00000 0.00000 0.00015 0.00015 -2.64636 D2 0.53797 -0.00001 0.00000 -0.00020 -0.00020 0.53777 D3 1.54935 0.00000 0.00000 0.00017 0.00017 1.54953 D4 -1.54935 -0.00000 0.00000 -0.00017 -0.00017 -1.54953 D5 -0.53797 0.00001 0.00000 0.00020 0.00020 -0.53777 D6 2.64651 0.00000 0.00000 -0.00015 -0.00015 2.64636 D7 -3.10354 -0.00000 0.00000 -0.00027 -0.00027 -3.10381 D8 0.04665 -0.00000 0.00000 -0.00031 -0.00031 0.04634 D9 -0.00434 0.00000 0.00000 0.00007 0.00007 -0.00426 D10 -3.13733 0.00000 0.00000 0.00003 0.00003 -3.13730 D11 3.10354 0.00000 0.00000 0.00027 0.00027 3.10381 D12 -0.04665 0.00000 0.00000 0.00031 0.00031 -0.04634 D13 0.00434 -0.00000 0.00000 -0.00007 -0.00007 0.00426 D14 3.13733 -0.00000 0.00000 -0.00003 -0.00003 3.13730 D15 0.00193 -0.00000 0.00000 -0.00025 -0.00025 0.00167 D16 -3.14023 -0.00000 0.00000 -0.00018 -0.00018 -3.14040 D17 3.13494 -0.00000 0.00000 -0.00022 -0.00022 3.13473 D18 -0.00721 -0.00000 0.00000 -0.00014 -0.00014 -0.00735 D19 0.00052 0.00001 0.00000 0.00043 0.00043 0.00095 D20 3.09672 0.00001 0.00000 0.00013 0.00013 3.09685 D21 -3.14051 0.00000 0.00000 0.00035 0.00035 -3.14016 D22 -0.04432 0.00000 0.00000 0.00005 0.00005 -0.04427 D23 -0.00052 -0.00001 0.00000 -0.00043 -0.00043 -0.00095 D24 3.14051 -0.00000 0.00000 -0.00035 -0.00035 3.14016 D25 -3.09672 -0.00001 0.00000 -0.00013 -0.00013 -3.09685 D26 0.04432 -0.00000 0.00000 -0.00005 -0.00005 0.04427 D27 2.78677 -0.00003 0.00000 -0.00230 -0.00230 2.78447 D28 0.40123 0.00003 0.00000 0.00260 0.00260 0.40383 D29 -0.40123 -0.00003 0.00000 -0.00260 -0.00260 -0.40383 D30 -2.78677 0.00003 0.00000 0.00230 0.00230 -2.78447 D31 -0.00193 0.00000 0.00000 0.00025 0.00025 -0.00167 D32 -3.13494 0.00000 0.00000 0.00022 0.00022 -3.13473 D33 3.14023 0.00000 0.00000 0.00018 0.00018 3.14040 D34 0.00721 0.00000 0.00000 0.00014 0.00014 0.00735 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003252 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-2.239504D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3525 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3596 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3525 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3842 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3887 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3842 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0824 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0088 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0088 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.3626 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.4689 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.3626 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.0588 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.058 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.0588 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3741 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3741 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2076 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.511 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8708 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6164 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6295 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7486 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6219 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.511 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7182 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7182 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6295 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6219 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7486 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.511 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8708 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6164 -DE/DX = 0.0 ! ! A25 A(5,10,11) 116.255 -DE/DX = 0.0 ! ! A26 A(5,10,12) 116.255 -DE/DX = 0.0 ! ! A27 A(11,10,12) 112.7541 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -151.6254 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 30.812 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 88.7813 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -88.7813 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.812 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 151.6254 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.8352 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 2.6552 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2443 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.754 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.8352 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -2.6552 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2443 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.754 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0959 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.9318 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.6067 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.4209 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0543 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 177.4362 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9181 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) -2.5362 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0543 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.9181 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -177.4362 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 2.5362 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 159.5383 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 23.1378 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -23.1378 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -159.5383 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0959 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.6067 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9318 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.4209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.192787D+01 0.490017D+01 0.163452D+02 x -0.249071D-02 -0.633074D-02 -0.211171D-01 y 0.324240D+00 0.824136D+00 0.274902D+01 z 0.190041D+01 0.483036D+01 0.161124D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.939788D+02 0.139262D+02 0.154950D+02 aniso 0.597203D+02 0.884964D+01 0.984655D+01 xx 0.943659D+02 0.139836D+02 0.155588D+02 yx 0.268892D+00 0.398456D-01 0.443342D-01 yy 0.593636D+02 0.879678D+01 0.978774D+01 zx 0.149779D-01 0.221950D-02 0.246952D-02 zy -0.194983D+01 -0.288935D+00 -0.321483D+00 zz 0.128207D+03 0.189983D+02 0.211385D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000490 0.00063823 -0.00143619 6 0.00369841 -0.48145968 2.78282801 6 2.27706890 -0.73918917 4.08654545 6 2.28649369 -1.26978605 6.64788632 6 0.01199431 -1.56141923 7.97415471 6 -2.26671685 -1.30476231 6.64788632 6 -2.26544444 -0.77408326 4.08654545 1 -4.04326171 -0.57085195 3.09564983 1 -4.04599184 -1.52542879 7.63974140 7 0.01684058 -2.19230650 10.52067455 1 -1.57418129 -1.79567881 11.49274997 1 1.60158152 -1.77128365 11.49274997 1 4.06894868 -1.46309249 7.63974140 1 4.05155424 -0.50867025 3.09564983 9 -2.06530363 1.30091855 -0.76055424 9 0.01667903 -2.17127597 -1.37404615 9 2.04507463 1.33249312 -0.76055424 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.192787D+01 0.490017D+01 0.163452D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.192787D+01 0.490017D+01 0.163452D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.939788D+02 0.139262D+02 0.154950D+02 aniso 0.597203D+02 0.884964D+01 0.984655D+01 xx 0.943660D+02 0.139836D+02 0.155589D+02 yx 0.248966D+00 0.368930D-01 0.410490D-01 yy 0.619575D+02 0.918116D+01 0.102154D+02 zx 0.101808D+00 0.150864D-01 0.167859D-01 zy -0.132534D+02 -0.196394D+01 -0.218518D+01 zz 0.125613D+03 0.186139D+02 0.207108D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H6F3N1\BESSELMAN\22-D ec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H6NF3 para-trifluoromethylaniline 2 Cs\\0,1\C,-0.000 0015755,0.0002051036,-0.0008059784\C,0.0000267085,-0.0034769332,1.4944 835462\C,1.2021353156,-0.0217565335,2.1990453126\C,1.2053408668,-0.070 5773426,3.5823696715\C,0.0008050289,-0.1047987455,4.2986030862\C,-1.20 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Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 38 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 38 minutes 59.7 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 22 16:53:52 2024.