Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385011/Gau-87356.inp" -scrdir="/scratch/webmo-1704971/385011/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 87357. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------- #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; ---------------------- C6H8N(+1) anilinium C1 ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 C 2 B7 1 A6 5 D5 0 H 8 B8 2 A7 1 D6 0 H 7 B9 8 A8 2 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 6 A10 7 D9 0 H 1 B12 5 A11 6 D10 0 H 3 B13 4 A12 2 D11 0 H 3 B14 4 A13 2 D12 0 Variables: B1 1.38434 B2 1.49596 B3 1.02474 B4 1.39077 B5 1.39177 B6 1.39115 B7 1.3838 B8 1.08451 B9 1.08213 B10 1.08244 B11 1.08214 B12 1.08443 B13 1.02446 B14 1.02622 A1 118.33399 A2 111.2317 A3 117.92448 A4 120.16556 A5 120.51538 A6 123.30253 A7 121.63239 A8 119.49107 A9 119.74128 A10 120.34955 A11 120.44711 A12 107.32263 A13 107.58101 D1 -35.99966 D2 -178.90531 D3 0.04468 D4 -0.08656 D5 -0.03689 D6 179.95634 D7 179.75592 D8 -179.88633 D9 179.74086 D10 179.95592 D11 121.52757 D12 -122.99418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3843 estimate D2E/DX2 ! ! R2 R(1,5) 1.3908 estimate D2E/DX2 ! ! R3 R(1,13) 1.0844 estimate D2E/DX2 ! ! R4 R(2,3) 1.496 estimate D2E/DX2 ! ! R5 R(2,8) 1.3838 estimate D2E/DX2 ! ! R6 R(3,4) 1.0247 estimate D2E/DX2 ! ! R7 R(3,14) 1.0245 estimate D2E/DX2 ! ! R8 R(3,15) 1.0262 estimate D2E/DX2 ! ! R9 R(5,6) 1.3918 estimate D2E/DX2 ! ! R10 R(5,12) 1.0821 estimate D2E/DX2 ! ! R11 R(6,7) 1.3912 estimate D2E/DX2 ! ! R12 R(6,11) 1.0824 estimate D2E/DX2 ! ! R13 R(7,8) 1.3913 estimate D2E/DX2 ! ! R14 R(7,10) 1.0821 estimate D2E/DX2 ! ! R15 R(8,9) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,5) 117.9245 estimate D2E/DX2 ! ! A2 A(2,1,13) 121.6283 estimate D2E/DX2 ! ! A3 A(5,1,13) 120.4471 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.334 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.3025 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.3541 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2317 estimate D2E/DX2 ! ! A8 A(2,3,14) 110.9455 estimate D2E/DX2 ! ! A9 A(2,3,15) 111.9932 estimate D2E/DX2 ! ! A10 A(4,3,14) 107.3226 estimate D2E/DX2 ! ! A11 A(4,3,15) 107.581 estimate D2E/DX2 ! ! A12 A(14,3,15) 107.5501 estimate D2E/DX2 ! ! A13 A(1,5,6) 120.1656 estimate D2E/DX2 ! ! A14 A(1,5,12) 119.4847 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.3496 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.5154 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.7413 estimate D2E/DX2 ! ! A18 A(7,6,11) 119.743 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.1367 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.3721 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.4911 estimate D2E/DX2 ! ! A22 A(2,8,7) 117.9552 estimate D2E/DX2 ! ! A23 A(2,8,9) 121.6324 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.4123 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -178.9053 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -0.0369 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 1.1846 estimate D2E/DX2 ! ! D4 D(13,1,2,8) -179.947 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0447 estimate D2E/DX2 ! ! D6 D(2,1,5,12) -179.7842 estimate D2E/DX2 ! ! D7 D(13,1,5,6) 179.9559 estimate D2E/DX2 ! ! D8 D(13,1,5,12) 0.127 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -35.9997 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -155.3894 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 84.4244 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 145.075 estimate D2E/DX2 ! ! D13 D(8,2,3,14) 25.6853 estimate D2E/DX2 ! ! D14 D(8,2,3,15) -94.5009 estimate D2E/DX2 ! ! D15 D(1,2,8,7) 0.0679 estimate D2E/DX2 ! ! D16 D(1,2,8,9) 179.9563 estimate D2E/DX2 ! ! D17 D(3,2,8,7) 178.9361 estimate D2E/DX2 ! ! D18 D(3,2,8,9) -1.1755 estimate D2E/DX2 ! ! D19 D(1,5,6,7) -0.0866 estimate D2E/DX2 ! ! D20 D(1,5,6,11) -179.8863 estimate D2E/DX2 ! ! D21 D(12,5,6,7) 179.7409 estimate D2E/DX2 ! ! D22 D(12,5,6,11) -0.0589 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 0.1185 estimate D2E/DX2 ! ! D24 D(5,6,7,10) -179.743 estimate D2E/DX2 ! ! D25 D(11,6,7,8) 179.9182 estimate D2E/DX2 ! ! D26 D(11,6,7,10) 0.0567 estimate D2E/DX2 ! ! D27 D(6,7,8,2) -0.1068 estimate D2E/DX2 ! ! D28 D(6,7,8,9) -179.9967 estimate D2E/DX2 ! ! D29 D(10,7,8,2) 179.7559 estimate D2E/DX2 ! ! D30 D(10,7,8,9) -0.1339 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= 79 maximum allowed number of steps= 100. 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 1.384339 3 7 0 1.316738 0.000000 2.094337 4 1 0 2.010140 -0.561438 1.590282 5 6 0 -1.228609 0.023477 -0.651306 6 6 0 -2.409818 0.046986 0.084362 7 6 0 -2.375985 0.045474 1.475104 8 6 0 -1.156332 0.022840 2.144128 9 1 0 -1.124743 0.021512 3.228181 10 1 0 -3.295906 0.059597 2.044801 11 1 0 -3.362305 0.063315 -0.429618 12 1 0 -1.258138 0.020493 -1.733044 13 1 0 0.923156 -0.019088 -0.568680 14 1 0 1.226246 -0.398446 3.033794 15 1 0 1.698888 0.947037 2.195363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384339 0.000000 3 N 2.473873 1.495960 0.000000 4 H 2.623904 2.097210 1.024739 0.000000 5 C 1.390766 2.377789 3.744049 3.982002 0.000000 6 C 2.411752 2.738498 4.234316 4.708928 1.391767 7 C 2.797017 2.378153 3.744559 4.429413 2.416314 8 C 2.436167 1.383801 2.473677 3.267211 2.796369 9 H 3.418576 2.159922 2.692006 3.584695 3.880878 10 H 3.879144 3.361958 4.613295 5.361567 3.397649 11 H 3.390233 3.820935 5.316748 5.773515 2.145552 12 H 2.141675 3.361756 4.612944 4.697316 1.082144 13 H 1.084425 2.160293 2.692013 2.477256 2.153771 14 H 3.296414 2.093595 1.024464 1.650691 4.447954 15 H 2.933039 2.107335 1.026218 1.654841 4.186494 6 7 8 9 10 6 C 0.000000 7 C 1.391154 0.000000 8 C 2.411317 1.391280 0.000000 9 H 3.396419 2.153940 1.084514 0.000000 10 H 2.151426 1.082132 2.142194 2.473012 0.000000 11 H 1.082438 2.145020 3.390004 4.288114 2.475312 12 H 2.151751 3.397413 3.878509 4.963017 4.292568 13 H 3.396991 3.881437 3.418385 4.314127 4.963563 14 H 4.703034 3.950019 2.577919 2.396102 4.651642 15 H 4.706154 4.235113 3.001507 3.145823 5.075253 11 12 13 14 15 11 H 0.000000 12 H 2.475535 0.000000 13 H 4.288508 2.472923 0.000000 14 H 5.767430 5.391699 3.635051 0.000000 15 H 5.769503 5.003486 3.029042 1.654291 0.000000 Stoichiometry C6H8N(1+) Framework group C1[X(C6H8N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167153 -1.218366 -0.005740 2 6 0 -0.824314 0.000043 -0.009401 3 7 0 -2.320175 -0.000023 0.007902 4 1 0 -2.697627 -0.777958 -0.542040 5 6 0 1.223557 -1.208254 0.001558 6 6 0 1.914141 0.000088 0.005912 7 6 0 1.224147 1.208060 0.001216 8 6 0 -0.167083 1.217801 -0.005418 9 1 0 -0.709510 2.156912 -0.009152 10 1 0 1.763459 2.146223 0.000429 11 1 0 2.996573 -0.000056 0.009724 12 1 0 1.763024 -2.146344 0.001006 13 1 0 -0.709852 -2.157215 -0.009875 14 1 0 -2.691115 0.866095 -0.394302 15 1 0 -2.693496 -0.083732 0.960135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4894887 2.4811237 1.7249489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.2494073631 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 3.45D-06 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -288.041947415 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.64280 -10.40817 -10.35372 -10.35330 -10.33810 Alpha occ. eigenvalues -- -10.33800 -10.33307 -1.20964 -1.03252 -0.92647 Alpha occ. eigenvalues -- -0.92403 -0.81209 -0.79673 -0.78486 -0.75153 Alpha occ. eigenvalues -- -0.72019 -0.65909 -0.62568 -0.60546 -0.59734 Alpha occ. eigenvalues -- -0.54500 -0.52716 -0.51997 -0.43035 -0.42657 Alpha virt. eigenvalues -- -0.19419 -0.18870 -0.18448 -0.13296 -0.12541 Alpha virt. eigenvalues -- -0.11795 -0.09339 -0.08498 -0.08409 -0.06830 Alpha virt. eigenvalues -- -0.06792 -0.05759 -0.04258 -0.04000 -0.02370 Alpha virt. eigenvalues -- -0.02038 -0.01643 -0.01190 -0.00351 0.00318 Alpha virt. eigenvalues -- 0.01173 0.02131 0.02820 0.03606 0.03813 Alpha virt. eigenvalues -- 0.04657 0.05574 0.06435 0.06979 0.07526 Alpha virt. eigenvalues -- 0.08201 0.08688 0.09292 0.09631 0.10876 Alpha virt. eigenvalues -- 0.11389 0.12239 0.14220 0.14594 0.15776 Alpha virt. eigenvalues -- 0.16974 0.17560 0.18733 0.19446 0.26890 Alpha virt. eigenvalues -- 0.28564 0.30983 0.32596 0.33931 0.35589 Alpha virt. eigenvalues -- 0.36060 0.36204 0.37245 0.37781 0.37955 Alpha virt. eigenvalues -- 0.38232 0.39246 0.40263 0.40656 0.45089 Alpha virt. eigenvalues -- 0.45335 0.46039 0.47625 0.49034 0.49696 Alpha virt. eigenvalues -- 0.51194 0.51459 0.52086 0.53245 0.53884 Alpha virt. eigenvalues -- 0.55949 0.57688 0.59522 0.59893 0.61955 Alpha virt. eigenvalues -- 0.62822 0.64885 0.65816 0.67239 0.67388 Alpha virt. eigenvalues -- 0.67863 0.68044 0.68328 0.68865 0.71242 Alpha virt. eigenvalues -- 0.83679 0.84918 0.90623 0.91205 0.91824 Alpha virt. eigenvalues -- 0.95084 1.01974 1.03994 1.05396 1.06282 Alpha virt. eigenvalues -- 1.07587 1.11501 1.12625 1.14499 1.15388 Alpha virt. eigenvalues -- 1.16793 1.17719 1.19587 1.20725 1.23717 Alpha virt. eigenvalues -- 1.27625 1.28706 1.33660 1.34904 1.37562 Alpha virt. eigenvalues -- 1.39371 1.40488 1.43908 1.45847 1.51014 Alpha virt. eigenvalues -- 1.52683 1.55819 1.57697 1.61539 1.62401 Alpha virt. eigenvalues -- 1.67166 1.75069 1.78478 1.83408 1.83668 Alpha virt. eigenvalues -- 1.96487 1.98188 2.08118 2.08989 2.10388 Alpha virt. eigenvalues -- 2.17560 2.18295 2.21372 2.26826 2.27757 Alpha virt. eigenvalues -- 2.40619 2.41393 2.45300 2.45921 2.47741 Alpha virt. eigenvalues -- 2.53223 2.53515 2.54475 2.58643 2.60965 Alpha virt. eigenvalues -- 2.61498 2.63431 2.68097 2.68305 2.71072 Alpha virt. eigenvalues -- 2.71993 2.74232 2.81846 2.86436 2.92034 Alpha virt. eigenvalues -- 2.93993 2.95298 2.97652 3.02691 3.03276 Alpha virt. eigenvalues -- 3.10998 3.11538 3.12263 3.13479 3.13805 Alpha virt. eigenvalues -- 3.15643 3.23065 3.23897 3.27707 3.28825 Alpha virt. eigenvalues -- 3.29820 3.33283 3.39503 3.40854 3.42394 Alpha virt. eigenvalues -- 3.44468 3.44691 3.45390 3.49775 3.58136 Alpha virt. eigenvalues -- 3.59433 3.60289 3.62925 3.66705 3.72956 Alpha virt. eigenvalues -- 3.73166 3.76749 3.76902 3.77983 3.85345 Alpha virt. eigenvalues -- 3.88433 4.16122 4.34993 4.42793 4.46341 Alpha virt. eigenvalues -- 4.52841 4.56630 4.65603 4.74784 4.81590 Alpha virt. eigenvalues -- 4.86666 4.91708 4.98018 5.00835 5.13555 Alpha virt. eigenvalues -- 23.43588 23.83380 23.84722 23.89524 23.92528 Alpha virt. eigenvalues -- 23.97609 35.40460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.026497 0.117140 -0.157469 -0.054243 0.359846 0.116272 2 C 0.117140 5.696053 0.211360 -0.000027 0.021364 -0.314237 3 N -0.157469 0.211360 6.317645 0.345976 0.002573 -0.007699 4 H -0.054243 -0.000027 0.345976 0.367142 -0.000995 -0.001287 5 C 0.359846 0.021364 0.002573 -0.000995 4.906456 0.421558 6 C 0.116272 -0.314237 -0.007699 -0.001287 0.421558 5.009685 7 C -0.197163 0.003505 0.018656 0.002297 0.112155 0.423000 8 C -0.430720 0.129937 -0.059630 0.046203 -0.160828 0.103655 9 H -0.027347 -0.153850 -0.003504 -0.000034 -0.002165 0.023226 10 H 0.002282 0.036056 -0.000918 0.000021 0.021216 -0.057528 11 H 0.027555 -0.003191 0.000377 -0.000007 -0.070322 0.435073 12 H -0.083964 0.035551 -0.000907 -0.000014 0.432020 -0.057999 13 H 0.520806 -0.176764 0.001512 0.004575 0.011190 0.024701 14 H 0.048240 -0.007077 0.344676 -0.014057 0.002213 -0.000916 15 H 0.001715 -0.016284 0.325067 -0.019646 -0.001416 0.002611 7 8 9 10 11 12 1 C -0.197163 -0.430720 -0.027347 0.002282 0.027555 -0.083964 2 C 0.003505 0.129937 -0.153850 0.036056 -0.003191 0.035551 3 N 0.018656 -0.059630 -0.003504 -0.000918 0.000377 -0.000907 4 H 0.002297 0.046203 -0.000034 0.000021 -0.000007 -0.000014 5 C 0.112155 -0.160828 -0.002165 0.021216 -0.070322 0.432020 6 C 0.423000 0.103655 0.023226 -0.057528 0.435073 -0.057999 7 C 4.906455 0.392286 0.016905 0.431583 -0.073032 0.021693 8 C 0.392286 5.819970 0.488102 -0.084944 0.031429 0.001333 9 H 0.016905 0.488102 0.540190 -0.004568 -0.000323 0.000067 10 H 0.431583 -0.084944 -0.004568 0.531473 -0.004686 -0.000267 11 H -0.073032 0.031429 -0.000323 -0.004686 0.530985 -0.004653 12 H 0.021693 0.001333 0.000067 -0.000267 -0.004653 0.531410 13 H -0.001885 -0.035423 -0.000203 0.000066 -0.000317 -0.004565 14 H -0.000522 -0.048701 0.006566 -0.000021 -0.000009 0.000022 15 H -0.001395 0.003100 0.000062 0.000017 -0.000003 0.000014 13 14 15 1 C 0.520806 0.048240 0.001715 2 C -0.176764 -0.007077 -0.016284 3 N 0.001512 0.344676 0.325067 4 H 0.004575 -0.014057 -0.019646 5 C 0.011190 0.002213 -0.001416 6 C 0.024701 -0.000916 0.002611 7 C -0.001885 -0.000522 -0.001395 8 C -0.035423 -0.048701 0.003100 9 H -0.000203 0.006566 0.000062 10 H 0.000066 -0.000021 0.000017 11 H -0.000317 -0.000009 -0.000003 12 H -0.004565 0.000022 0.000014 13 H 0.535997 0.000008 0.000177 14 H 0.000008 0.362765 -0.016272 15 H 0.000177 -0.016272 0.386054 Mulliken charges: 1 1 C -0.269448 2 C 0.420466 3 N -0.337716 4 H 0.324097 5 C -0.054865 6 C -0.120116 7 C -0.054538 8 C -0.195769 9 H 0.116874 10 H 0.130219 11 H 0.131124 12 H 0.130260 13 H 0.120125 14 H 0.323087 15 H 0.336200 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149323 2 C 0.420466 3 N 0.645668 5 C 0.075395 6 C 0.011008 7 C 0.075681 8 C -0.078895 Electronic spatial extent (au): = 689.5800 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0483 Y= -0.0039 Z= 0.0482 Tot= 7.0485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2757 YY= -30.2816 ZZ= -41.6783 XY= 0.0070 XZ= -0.0531 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1362 YY= -3.8698 ZZ= -15.2664 XY= 0.0070 XZ= -0.0531 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.3185 YYY= 0.3244 ZZZ= 1.4965 XYY= -4.5563 XXY= -0.0239 XXZ= 0.1918 XZZ= -12.4466 YZZ= -0.3603 YYZ= -1.2708 XYZ= -0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.9756 YYYY= -248.8120 ZZZZ= -49.5604 XXXY= 0.0349 XXXZ= -0.0308 YYYX= -0.9222 YYYZ= -0.0030 ZZZX= -3.9462 ZZZY= -0.0046 XXYY= -107.3665 XXZZ= -88.3032 YYZZ= -63.0311 XXYZ= 0.0285 YYXZ= 3.4986 ZZXY= 0.9876 N-N= 2.812494073631D+02 E-N=-1.221471675849D+03 KE= 2.867985542498D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000010101 -0.000020921 0.000003313 2 6 0.000037516 0.000061297 -0.000029181 3 7 -0.000030992 -0.000016601 -0.000004244 4 1 -0.000033410 -0.000019870 -0.000028456 5 6 0.000029155 -0.000002798 -0.000004872 6 6 0.000001014 0.000014009 -0.000002531 7 6 0.000024664 0.000053207 0.000037493 8 6 -0.000044466 -0.000052229 0.000003214 9 1 0.000002686 -0.000003883 0.000001271 10 1 0.000003767 -0.000007991 0.000008767 11 1 0.000005448 -0.000020571 -0.000006244 12 1 0.000001306 -0.000005914 -0.000002166 13 1 0.000007763 0.000002204 -0.000010015 14 1 0.000023310 0.000004209 0.000020145 15 1 -0.000017662 0.000015853 0.000013507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061297 RMS 0.000022793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064422 RMS 0.000016954 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.01586 0.02201 0.02203 0.02205 Eigenvalues --- 0.02205 0.02225 0.02250 0.02258 0.02290 Eigenvalues --- 0.06893 0.07026 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23511 0.24996 0.32805 Eigenvalues --- 0.35454 0.35465 0.35701 0.35736 0.35738 Eigenvalues --- 0.42890 0.43102 0.43361 0.43590 0.43633 Eigenvalues --- 0.47074 0.47147 0.47781 0.48210 RFO step: Lambda=-1.93079486D-07 EMin= 4.22409071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034586 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61602 -0.00001 0.00000 -0.00002 -0.00002 2.61601 R2 2.62817 -0.00003 0.00000 -0.00006 -0.00006 2.62810 R3 2.04927 0.00001 0.00000 0.00003 0.00003 2.04930 R4 2.82696 -0.00005 0.00000 -0.00016 -0.00016 2.82680 R5 2.61500 0.00001 0.00000 0.00003 0.00003 2.61503 R6 1.93648 0.00000 0.00000 0.00000 0.00000 1.93648 R7 1.93596 0.00001 0.00000 0.00003 0.00003 1.93599 R8 1.93927 0.00001 0.00000 0.00002 0.00002 1.93929 R9 2.63006 0.00001 0.00000 0.00003 0.00003 2.63009 R10 2.04496 0.00000 0.00000 0.00001 0.00001 2.04496 R11 2.62890 0.00003 0.00000 0.00006 0.00006 2.62896 R12 2.04551 -0.00000 0.00000 -0.00001 -0.00001 2.04551 R13 2.62914 -0.00004 0.00000 -0.00009 -0.00009 2.62905 R14 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 R15 2.04943 0.00000 0.00000 0.00000 0.00000 2.04944 A1 2.05817 -0.00001 0.00000 -0.00004 -0.00004 2.05813 A2 2.12282 0.00001 0.00000 0.00005 0.00005 2.12286 A3 2.10220 0.00000 0.00000 -0.00001 -0.00001 2.10219 A4 2.06532 -0.00002 0.00000 -0.00008 -0.00008 2.06524 A5 2.15204 0.00003 0.00000 0.00010 0.00010 2.15214 A6 2.06567 -0.00000 0.00000 -0.00001 -0.00001 2.06566 A7 1.94136 -0.00006 0.00000 -0.00041 -0.00041 1.94094 A8 1.93636 0.00005 0.00000 0.00031 0.00031 1.93667 A9 1.95465 -0.00001 0.00000 -0.00009 -0.00009 1.95456 A10 1.87313 0.00001 0.00000 0.00005 0.00005 1.87318 A11 1.87764 0.00004 0.00000 0.00023 0.00023 1.87787 A12 1.87710 -0.00002 0.00000 -0.00007 -0.00007 1.87703 A13 2.09728 -0.00001 0.00000 -0.00003 -0.00003 2.09725 A14 2.08540 0.00000 0.00000 0.00001 0.00001 2.08541 A15 2.10050 0.00001 0.00000 0.00003 0.00003 2.10052 A16 2.10339 0.00001 0.00000 0.00006 0.00006 2.10345 A17 2.08988 -0.00001 0.00000 -0.00009 -0.00009 2.08979 A18 2.08991 0.00000 0.00000 0.00002 0.00002 2.08993 A19 2.09678 -0.00001 0.00000 -0.00004 -0.00004 2.09674 A20 2.10089 0.00001 0.00000 0.00008 0.00008 2.10097 A21 2.08551 -0.00000 0.00000 -0.00004 -0.00004 2.08547 A22 2.05871 -0.00001 0.00000 -0.00004 -0.00004 2.05866 A23 2.12289 0.00000 0.00000 0.00001 0.00001 2.12289 A24 2.10159 0.00001 0.00000 0.00004 0.00004 2.10163 D1 -3.12249 -0.00001 0.00000 -0.00063 -0.00063 -3.12311 D2 -0.00064 0.00000 0.00000 0.00024 0.00024 -0.00041 D3 0.02067 -0.00001 0.00000 -0.00045 -0.00045 0.02022 D4 -3.14067 0.00001 0.00000 0.00041 0.00041 -3.14026 D5 0.00078 0.00001 0.00000 0.00021 0.00021 0.00099 D6 -3.13783 0.00001 0.00000 0.00033 0.00033 -3.13749 D7 3.14082 0.00000 0.00000 0.00004 0.00004 3.14086 D8 0.00222 0.00000 0.00000 0.00016 0.00016 0.00238 D9 -0.62831 0.00001 0.00000 0.00079 0.00079 -0.62752 D10 -2.71206 0.00001 0.00000 0.00079 0.00079 -2.71126 D11 1.47348 0.00001 0.00000 0.00073 0.00073 1.47422 D12 2.53204 -0.00000 0.00000 -0.00003 -0.00003 2.53200 D13 0.44829 -0.00000 0.00000 -0.00003 -0.00003 0.44827 D14 -1.64935 -0.00001 0.00000 -0.00009 -0.00009 -1.64944 D15 0.00119 -0.00001 0.00000 -0.00076 -0.00076 0.00042 D16 3.14083 -0.00001 0.00000 -0.00048 -0.00048 3.14035 D17 3.12302 -0.00000 0.00000 0.00010 0.00010 3.12313 D18 -0.02052 0.00001 0.00000 0.00039 0.00039 -0.02013 D19 -0.00151 -0.00000 0.00000 -0.00011 -0.00011 -0.00163 D20 -3.13961 0.00001 0.00000 0.00040 0.00040 -3.13921 D21 3.13707 -0.00000 0.00000 -0.00024 -0.00024 3.13683 D22 -0.00103 0.00001 0.00000 0.00028 0.00028 -0.00075 D23 0.00207 -0.00001 0.00000 -0.00043 -0.00043 0.00164 D24 -3.13711 0.00001 0.00000 0.00045 0.00045 -3.13666 D25 3.14017 -0.00002 0.00000 -0.00094 -0.00094 3.13922 D26 0.00099 -0.00000 0.00000 -0.00007 -0.00007 0.00092 D27 -0.00186 0.00002 0.00000 0.00084 0.00084 -0.00102 D28 -3.14153 0.00001 0.00000 0.00056 0.00056 -3.14098 D29 3.13733 -0.00000 0.00000 -0.00002 -0.00002 3.13731 D30 -0.00234 -0.00001 0.00000 -0.00031 -0.00031 -0.00264 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-9.653861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3843 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3908 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.496 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.3838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0247 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0245 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0262 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R10 R(5,12) 1.0821 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0824 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3913 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0821 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.9245 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.6283 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.4471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.334 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3025 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.3541 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.2317 -DE/DX = -0.0001 ! ! A8 A(2,3,14) 110.9455 -DE/DX = 0.0 ! ! A9 A(2,3,15) 111.9932 -DE/DX = 0.0 ! ! A10 A(4,3,14) 107.3226 -DE/DX = 0.0 ! ! A11 A(4,3,15) 107.581 -DE/DX = 0.0 ! ! A12 A(14,3,15) 107.5501 -DE/DX = 0.0 ! ! A13 A(1,5,6) 120.1656 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.4847 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3496 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5154 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7413 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.743 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.1367 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3721 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.4911 -DE/DX = 0.0 ! ! A22 A(2,8,7) 117.9552 -DE/DX = 0.0 ! ! A23 A(2,8,9) 121.6324 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.4123 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.9053 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.0369 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.1846 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -179.947 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0447 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.7842 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.9559 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.127 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -35.9997 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -155.3894 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 84.4244 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 145.075 -DE/DX = 0.0 ! ! D13 D(8,2,3,14) 25.6853 -DE/DX = 0.0 ! ! D14 D(8,2,3,15) -94.5009 -DE/DX = 0.0 ! ! D15 D(1,2,8,7) 0.0679 -DE/DX = 0.0 ! ! D16 D(1,2,8,9) 179.9563 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) 178.9361 -DE/DX = 0.0 ! ! D18 D(3,2,8,9) -1.1755 -DE/DX = 0.0 ! ! D19 D(1,5,6,7) -0.0866 -DE/DX = 0.0 ! ! D20 D(1,5,6,11) -179.8863 -DE/DX = 0.0 ! ! D21 D(12,5,6,7) 179.7409 -DE/DX = 0.0 ! ! D22 D(12,5,6,11) -0.0589 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.1185 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.743 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 179.9182 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) 0.0567 -DE/DX = 0.0 ! ! D27 D(6,7,8,2) -0.1068 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) -179.9967 -DE/DX = 0.0 ! ! D29 D(10,7,8,2) 179.7559 -DE/DX = 0.0 ! ! D30 D(10,7,8,9) -0.1339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.384339 3 7 0 1.316738 0.000000 2.094337 4 1 0 2.010140 -0.561438 1.590282 5 6 0 -1.228609 0.023477 -0.651306 6 6 0 -2.409818 0.046986 0.084362 7 6 0 -2.375985 0.045474 1.475104 8 6 0 -1.156332 0.022840 2.144128 9 1 0 -1.124743 0.021512 3.228181 10 1 0 -3.295906 0.059597 2.044801 11 1 0 -3.362305 0.063315 -0.429618 12 1 0 -1.258138 0.020493 -1.733044 13 1 0 0.923156 -0.019088 -0.568680 14 1 0 1.226246 -0.398446 3.033794 15 1 0 1.698888 0.947037 2.195363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384339 0.000000 3 N 2.473873 1.495960 0.000000 4 H 2.623904 2.097210 1.024739 0.000000 5 C 1.390766 2.377789 3.744049 3.982002 0.000000 6 C 2.411752 2.738498 4.234316 4.708928 1.391767 7 C 2.797017 2.378153 3.744559 4.429413 2.416314 8 C 2.436167 1.383801 2.473677 3.267211 2.796369 9 H 3.418576 2.159922 2.692006 3.584695 3.880878 10 H 3.879144 3.361958 4.613295 5.361567 3.397649 11 H 3.390233 3.820935 5.316748 5.773515 2.145552 12 H 2.141675 3.361756 4.612944 4.697316 1.082144 13 H 1.084425 2.160293 2.692013 2.477256 2.153771 14 H 3.296414 2.093595 1.024464 1.650691 4.447954 15 H 2.933039 2.107335 1.026218 1.654841 4.186494 6 7 8 9 10 6 C 0.000000 7 C 1.391154 0.000000 8 C 2.411317 1.391280 0.000000 9 H 3.396419 2.153940 1.084514 0.000000 10 H 2.151426 1.082132 2.142194 2.473012 0.000000 11 H 1.082438 2.145020 3.390004 4.288114 2.475312 12 H 2.151751 3.397413 3.878509 4.963017 4.292568 13 H 3.396991 3.881437 3.418385 4.314127 4.963563 14 H 4.703034 3.950019 2.577919 2.396102 4.651642 15 H 4.706154 4.235113 3.001507 3.145823 5.075253 11 12 13 14 15 11 H 0.000000 12 H 2.475535 0.000000 13 H 4.288508 2.472923 0.000000 14 H 5.767430 5.391699 3.635051 0.000000 15 H 5.769503 5.003486 3.029042 1.654291 0.000000 Stoichiometry C6H8N(1+) Framework group C1[X(C6H8N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167153 -1.218366 -0.005740 2 6 0 -0.824314 0.000043 -0.009401 3 7 0 -2.320175 -0.000023 0.007902 4 1 0 -2.697627 -0.777958 -0.542040 5 6 0 1.223557 -1.208254 0.001558 6 6 0 1.914141 0.000088 0.005912 7 6 0 1.224147 1.208060 0.001216 8 6 0 -0.167083 1.217801 -0.005418 9 1 0 -0.709510 2.156912 -0.009152 10 1 0 1.763459 2.146223 0.000429 11 1 0 2.996573 -0.000056 0.009724 12 1 0 1.763024 -2.146344 0.001006 13 1 0 -0.709852 -2.157215 -0.009875 14 1 0 -2.691115 0.866095 -0.394302 15 1 0 -2.693496 -0.083732 0.960135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4894887 2.4811237 1.7249489 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 C,6,B6,5,A5,1,D4,0 C,2,B7,1,A6,5,D5,0 H,8,B8,2,A7,1,D6,0 H,7,B9,8,A8,2,D7,0 H,6,B10,5,A9,1,D8,0 H,5,B11,6,A10,7,D9,0 H,1,B12,5,A11,6,D10,0 H,3,B13,4,A12,2,D11,0 H,3,B14,4,A13,2,D12,0 Variables: B1=1.38433887 B2=1.49596034 B3=1.02473949 B4=1.39076637 B5=1.39176709 B6=1.39115412 B7=1.38380065 B8=1.08451367 B9=1.08213197 B10=1.08243846 B11=1.08214446 B12=1.08442511 B13=1.02446375 B14=1.02621828 A1=118.3339892 A2=111.2316978 A3=117.9244825 A4=120.1655603 A5=120.5153812 A6=123.3025306 A7=121.6323943 A8=119.4910705 A9=119.7412769 A10=120.3495532 A11=120.4471137 A12=107.3226331 A13=107.5810119 D1=-35.99966203 D2=-178.9053089 D3=0.04467754 D4=-0.08656487 D5=-0.03688541 D6=179.9563377 D7=179.7559213 D8=-179.8863277 D9=179.7408608 D10=179.9559173 D11=121.5275699 D12=-122.9941757 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H8N1(1+)\ESSELMAN\12- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H8N(+ 1) anilinium C1\\1,1\C,0.,0.,0.\C,0.,0.,1.384338873\N,1.3167382442,0., 2.0943372758\H,2.0101400275,-0.5614384278,1.5902818393\C,-1.2286090494 ,0.0234766169,-0.6513061903\C,-2.4098183457,0.0469859663,0.084361898\C ,-2.375984991,0.0454744407,1.4751037182\C,-1.1563316643,0.0228402146,2 .1441280898\H,-1.1247434506,0.0215124687,3.2281808172\H,-3.2959062822, 0.0595972839,2.0448009688\H,-3.3623053599,0.0633151463,-0.4296175467\H ,-1.2581380454,0.0204929528,-1.7330435716\H,0.9231555513,-0.0190884641 ,-0.5686802949\H,1.2262464802,-0.3984456139,3.0337936635\H,1.698888455 7,0.9470369367,2.195363087\\Version=ES64L-G16RevC.01\State=1-A\HF=-288 .0419474\RMSD=7.676e-09\RMSF=2.279e-05\Dipole=2.441452,-0.0131368,1.31 49983\Quadrupole=10.3740318,-11.3469496,0.9729178,-0.2630822,7.14348,- 0.0522482\PG=C01 [X(C6H8N1)]\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 4 minutes 26.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 13:13:07 2026. 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-1704971/385011/Gau-87357.chk" ---------------------- C6H8N(+1) anilinium C1 ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.384338873 N,0,1.3167382442,0.,2.0943372758 H,0,2.0101400275,-0.5614384278,1.5902818393 C,0,-1.2286090494,0.0234766169,-0.6513061903 C,0,-2.4098183457,0.0469859663,0.084361898 C,0,-2.375984991,0.0454744407,1.4751037182 C,0,-1.1563316643,0.0228402146,2.1441280898 H,0,-1.1247434506,0.0215124687,3.2281808172 H,0,-3.2959062822,0.0595972839,2.0448009688 H,0,-3.3623053599,0.0633151463,-0.4296175467 H,0,-1.2581380454,0.0204929528,-1.7330435716 H,0,0.9231555513,-0.0190884641,-0.5686802949 H,0,1.2262464802,-0.3984456139,3.0337936635 H,0,1.6988884557,0.9470369367,2.195363087 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3843 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3908 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.496 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3838 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0247 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0245 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0262 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3913 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 117.9245 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 121.6283 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 120.4471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.334 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3025 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.3541 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.2317 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 110.9455 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 111.9932 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 107.3226 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 107.581 calculate D2E/DX2 analytically ! ! A12 A(14,3,15) 107.5501 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 120.1656 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 119.4847 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.3496 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.5154 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.7413 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 119.743 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.1367 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.3721 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.4911 calculate D2E/DX2 analytically ! ! A22 A(2,8,7) 117.9552 calculate D2E/DX2 analytically ! ! A23 A(2,8,9) 121.6324 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 120.4123 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -178.9053 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -0.0369 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 1.1846 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,8) -179.947 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.0447 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -179.7842 calculate D2E/DX2 analytically ! ! D7 D(13,1,5,6) 179.9559 calculate D2E/DX2 analytically ! ! D8 D(13,1,5,12) 0.127 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -35.9997 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -155.3894 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,15) 84.4244 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 145.075 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,14) 25.6853 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,15) -94.5009 calculate D2E/DX2 analytically ! ! D15 D(1,2,8,7) 0.0679 calculate D2E/DX2 analytically ! ! D16 D(1,2,8,9) 179.9563 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) 178.9361 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,9) -1.1755 calculate D2E/DX2 analytically ! ! D19 D(1,5,6,7) -0.0866 calculate D2E/DX2 analytically ! ! D20 D(1,5,6,11) -179.8863 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,7) 179.7409 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,11) -0.0589 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.1185 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,10) -179.743 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,8) 179.9182 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,10) 0.0567 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,2) -0.1068 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,9) -179.9967 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,2) 179.7559 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,9) -0.1339 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 -0.000000 0.000000 0.000000 2 6 0 -0.000000 0.000000 1.384339 3 7 0 1.316738 0.000000 2.094337 4 1 0 2.010140 -0.561438 1.590282 5 6 0 -1.228609 0.023477 -0.651306 6 6 0 -2.409818 0.046986 0.084362 7 6 0 -2.375985 0.045474 1.475104 8 6 0 -1.156332 0.022840 2.144128 9 1 0 -1.124743 0.021512 3.228181 10 1 0 -3.295906 0.059597 2.044801 11 1 0 -3.362305 0.063315 -0.429618 12 1 0 -1.258138 0.020493 -1.733044 13 1 0 0.923156 -0.019088 -0.568680 14 1 0 1.226246 -0.398446 3.033794 15 1 0 1.698888 0.947037 2.195363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384339 0.000000 3 N 2.473873 1.495960 0.000000 4 H 2.623904 2.097210 1.024739 0.000000 5 C 1.390766 2.377789 3.744049 3.982002 0.000000 6 C 2.411752 2.738498 4.234316 4.708928 1.391767 7 C 2.797017 2.378153 3.744559 4.429413 2.416314 8 C 2.436167 1.383801 2.473677 3.267211 2.796369 9 H 3.418576 2.159922 2.692006 3.584695 3.880878 10 H 3.879144 3.361958 4.613295 5.361567 3.397649 11 H 3.390233 3.820935 5.316748 5.773515 2.145552 12 H 2.141675 3.361756 4.612944 4.697316 1.082144 13 H 1.084425 2.160293 2.692013 2.477256 2.153771 14 H 3.296414 2.093595 1.024464 1.650691 4.447954 15 H 2.933039 2.107335 1.026218 1.654841 4.186494 6 7 8 9 10 6 C 0.000000 7 C 1.391154 0.000000 8 C 2.411317 1.391280 0.000000 9 H 3.396419 2.153940 1.084514 0.000000 10 H 2.151426 1.082132 2.142194 2.473012 0.000000 11 H 1.082438 2.145020 3.390004 4.288114 2.475312 12 H 2.151751 3.397413 3.878509 4.963017 4.292568 13 H 3.396991 3.881437 3.418385 4.314127 4.963563 14 H 4.703034 3.950019 2.577919 2.396102 4.651642 15 H 4.706154 4.235113 3.001507 3.145823 5.075253 11 12 13 14 15 11 H 0.000000 12 H 2.475535 0.000000 13 H 4.288508 2.472923 0.000000 14 H 5.767430 5.391699 3.635051 0.000000 15 H 5.769503 5.003486 3.029042 1.654291 0.000000 Stoichiometry C6H8N(1+) Framework group C1[X(C6H8N)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167153 -1.218366 -0.005740 2 6 0 -0.824314 0.000043 -0.009401 3 7 0 -2.320175 -0.000023 0.007902 4 1 0 -2.697627 -0.777958 -0.542040 5 6 0 1.223557 -1.208254 0.001558 6 6 0 1.914141 0.000088 0.005912 7 6 0 1.224147 1.208060 0.001216 8 6 0 -0.167083 1.217801 -0.005418 9 1 0 -0.709510 2.156912 -0.009152 10 1 0 1.763459 2.146223 0.000429 11 1 0 2.996573 -0.000056 0.009724 12 1 0 1.763024 -2.146344 0.001006 13 1 0 -0.709852 -2.157215 -0.009875 14 1 0 -2.691115 0.866095 -0.394302 15 1 0 -2.693496 -0.083732 0.960135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4894887 2.4811237 1.7249489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.2494073631 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 237 RedAO= T EigKep= 3.45D-06 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385011/Gau-87357.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -288.041947415 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 237 NBasis= 237 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 237 NOA= 25 NOB= 25 NVA= 212 NVB= 212 **** Warning!!: The largest alpha MO coefficient is 0.14137068D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=414963484. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 1.01D+02 6.04D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 2.03D+01 8.36D-01. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 1.75D-01 8.11D-02. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 3.86D-04 3.42D-03. 45 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 6.33D-07 1.40D-04. 32 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 7.04D-10 4.20D-06. 8 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 7.73D-13 1.09D-07. 2 vectors produced by pass 7 Test12= 1.10D-14 2.08D-09 XBig12= 7.86D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 48 vectors. Isotropic polarizability for W= 0.000000 70.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.64280 -10.40817 -10.35372 -10.35330 -10.33810 Alpha occ. eigenvalues -- -10.33800 -10.33307 -1.20964 -1.03252 -0.92647 Alpha occ. eigenvalues -- -0.92403 -0.81209 -0.79673 -0.78486 -0.75153 Alpha occ. eigenvalues -- -0.72019 -0.65909 -0.62568 -0.60546 -0.59734 Alpha occ. eigenvalues -- -0.54500 -0.52716 -0.51997 -0.43035 -0.42657 Alpha virt. eigenvalues -- -0.19419 -0.18870 -0.18448 -0.13296 -0.12541 Alpha virt. eigenvalues -- -0.11795 -0.09339 -0.08498 -0.08409 -0.06830 Alpha virt. eigenvalues -- -0.06792 -0.05759 -0.04258 -0.04000 -0.02370 Alpha virt. eigenvalues -- -0.02038 -0.01643 -0.01190 -0.00351 0.00318 Alpha virt. eigenvalues -- 0.01173 0.02131 0.02820 0.03606 0.03813 Alpha virt. eigenvalues -- 0.04657 0.05574 0.06435 0.06979 0.07526 Alpha virt. eigenvalues -- 0.08201 0.08688 0.09292 0.09631 0.10876 Alpha virt. eigenvalues -- 0.11389 0.12239 0.14220 0.14594 0.15776 Alpha virt. eigenvalues -- 0.16974 0.17560 0.18733 0.19446 0.26890 Alpha virt. eigenvalues -- 0.28564 0.30983 0.32596 0.33931 0.35589 Alpha virt. eigenvalues -- 0.36060 0.36204 0.37245 0.37781 0.37955 Alpha virt. eigenvalues -- 0.38232 0.39246 0.40263 0.40656 0.45089 Alpha virt. eigenvalues -- 0.45335 0.46039 0.47625 0.49034 0.49696 Alpha virt. eigenvalues -- 0.51194 0.51459 0.52086 0.53245 0.53884 Alpha virt. eigenvalues -- 0.55949 0.57688 0.59522 0.59893 0.61955 Alpha virt. eigenvalues -- 0.62822 0.64885 0.65816 0.67239 0.67388 Alpha virt. eigenvalues -- 0.67863 0.68044 0.68328 0.68865 0.71242 Alpha virt. eigenvalues -- 0.83679 0.84918 0.90623 0.91205 0.91824 Alpha virt. eigenvalues -- 0.95084 1.01974 1.03994 1.05396 1.06282 Alpha virt. eigenvalues -- 1.07587 1.11501 1.12625 1.14499 1.15388 Alpha virt. eigenvalues -- 1.16793 1.17719 1.19587 1.20725 1.23717 Alpha virt. eigenvalues -- 1.27625 1.28706 1.33660 1.34904 1.37562 Alpha virt. eigenvalues -- 1.39371 1.40488 1.43908 1.45847 1.51014 Alpha virt. eigenvalues -- 1.52683 1.55819 1.57697 1.61539 1.62401 Alpha virt. eigenvalues -- 1.67166 1.75069 1.78478 1.83408 1.83668 Alpha virt. eigenvalues -- 1.96487 1.98188 2.08118 2.08989 2.10388 Alpha virt. eigenvalues -- 2.17560 2.18295 2.21372 2.26826 2.27757 Alpha virt. eigenvalues -- 2.40619 2.41393 2.45300 2.45921 2.47741 Alpha virt. eigenvalues -- 2.53223 2.53515 2.54475 2.58643 2.60965 Alpha virt. eigenvalues -- 2.61498 2.63431 2.68097 2.68305 2.71072 Alpha virt. eigenvalues -- 2.71993 2.74232 2.81846 2.86436 2.92034 Alpha virt. eigenvalues -- 2.93993 2.95298 2.97652 3.02691 3.03276 Alpha virt. eigenvalues -- 3.10998 3.11538 3.12263 3.13479 3.13805 Alpha virt. eigenvalues -- 3.15643 3.23065 3.23897 3.27707 3.28825 Alpha virt. eigenvalues -- 3.29820 3.33283 3.39503 3.40854 3.42394 Alpha virt. eigenvalues -- 3.44468 3.44691 3.45390 3.49775 3.58136 Alpha virt. eigenvalues -- 3.59433 3.60289 3.62925 3.66705 3.72956 Alpha virt. eigenvalues -- 3.73166 3.76749 3.76902 3.77983 3.85345 Alpha virt. eigenvalues -- 3.88433 4.16122 4.34993 4.42793 4.46341 Alpha virt. eigenvalues -- 4.52841 4.56630 4.65603 4.74784 4.81590 Alpha virt. eigenvalues -- 4.86666 4.91708 4.98018 5.00835 5.13555 Alpha virt. eigenvalues -- 23.43588 23.83380 23.84722 23.89524 23.92528 Alpha virt. eigenvalues -- 23.97609 35.40460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.026497 0.117140 -0.157469 -0.054243 0.359846 0.116272 2 C 0.117140 5.696052 0.211360 -0.000027 0.021364 -0.314237 3 N -0.157469 0.211360 6.317645 0.345976 0.002573 -0.007699 4 H -0.054243 -0.000027 0.345976 0.367142 -0.000995 -0.001287 5 C 0.359846 0.021364 0.002573 -0.000995 4.906455 0.421558 6 C 0.116272 -0.314237 -0.007699 -0.001287 0.421558 5.009685 7 C -0.197163 0.003505 0.018656 0.002297 0.112155 0.423000 8 C -0.430719 0.129937 -0.059630 0.046203 -0.160828 0.103655 9 H -0.027347 -0.153850 -0.003504 -0.000034 -0.002165 0.023226 10 H 0.002282 0.036056 -0.000918 0.000021 0.021216 -0.057528 11 H 0.027555 -0.003191 0.000377 -0.000007 -0.070322 0.435073 12 H -0.083964 0.035551 -0.000907 -0.000014 0.432020 -0.057999 13 H 0.520806 -0.176764 0.001512 0.004575 0.011190 0.024701 14 H 0.048240 -0.007077 0.344676 -0.014057 0.002213 -0.000916 15 H 0.001715 -0.016284 0.325068 -0.019646 -0.001416 0.002611 7 8 9 10 11 12 1 C -0.197163 -0.430719 -0.027347 0.002282 0.027555 -0.083964 2 C 0.003505 0.129937 -0.153850 0.036056 -0.003191 0.035551 3 N 0.018656 -0.059630 -0.003504 -0.000918 0.000377 -0.000907 4 H 0.002297 0.046203 -0.000034 0.000021 -0.000007 -0.000014 5 C 0.112155 -0.160828 -0.002165 0.021216 -0.070322 0.432020 6 C 0.423000 0.103655 0.023226 -0.057528 0.435073 -0.057999 7 C 4.906454 0.392286 0.016905 0.431583 -0.073032 0.021693 8 C 0.392286 5.819971 0.488102 -0.084944 0.031429 0.001333 9 H 0.016905 0.488102 0.540190 -0.004568 -0.000323 0.000067 10 H 0.431583 -0.084944 -0.004568 0.531473 -0.004686 -0.000267 11 H -0.073032 0.031429 -0.000323 -0.004686 0.530985 -0.004653 12 H 0.021693 0.001333 0.000067 -0.000267 -0.004653 0.531410 13 H -0.001885 -0.035423 -0.000203 0.000066 -0.000317 -0.004565 14 H -0.000522 -0.048701 0.006566 -0.000021 -0.000009 0.000022 15 H -0.001395 0.003100 0.000062 0.000017 -0.000003 0.000014 13 14 15 1 C 0.520806 0.048240 0.001715 2 C -0.176764 -0.007077 -0.016284 3 N 0.001512 0.344676 0.325068 4 H 0.004575 -0.014057 -0.019646 5 C 0.011190 0.002213 -0.001416 6 C 0.024701 -0.000916 0.002611 7 C -0.001885 -0.000522 -0.001395 8 C -0.035423 -0.048701 0.003100 9 H -0.000203 0.006566 0.000062 10 H 0.000066 -0.000021 0.000017 11 H -0.000317 -0.000009 -0.000003 12 H -0.004565 0.000022 0.000014 13 H 0.535997 0.000008 0.000177 14 H 0.000008 0.362765 -0.016272 15 H 0.000177 -0.016272 0.386054 Mulliken charges: 1 1 C -0.269449 2 C 0.420467 3 N -0.337716 4 H 0.324097 5 C -0.054864 6 C -0.120117 7 C -0.054537 8 C -0.195770 9 H 0.116874 10 H 0.130219 11 H 0.131124 12 H 0.130260 13 H 0.120125 14 H 0.323087 15 H 0.336200 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149324 2 C 0.420467 3 N 0.645668 5 C 0.075395 6 C 0.011007 7 C 0.075682 8 C -0.078895 APT charges: 1 1 C -0.080962 2 C 0.236620 3 N -0.183726 4 H 0.245388 5 C -0.009528 6 C 0.020393 7 C -0.008117 8 C -0.080182 9 H 0.071742 10 H 0.079283 11 H 0.080537 12 H 0.079096 13 H 0.073237 14 H 0.248422 15 H 0.227798 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007726 2 C 0.236620 3 N 0.537882 5 C 0.069569 6 C 0.100930 7 C 0.071166 8 C -0.008440 Electronic spatial extent (au): = 689.5800 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.0483 Y= -0.0039 Z= 0.0482 Tot= 7.0485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2757 YY= -30.2816 ZZ= -41.6783 XY= 0.0070 XZ= -0.0531 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1362 YY= -3.8698 ZZ= -15.2664 XY= 0.0070 XZ= -0.0531 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.3185 YYY= 0.3244 ZZZ= 1.4965 XYY= -4.5563 XXY= -0.0239 XXZ= 0.1918 XZZ= -12.4466 YZZ= -0.3603 YYZ= -1.2708 XYZ= -0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.9755 YYYY= -248.8120 ZZZZ= -49.5604 XXXY= 0.0349 XXXZ= -0.0308 YYYX= -0.9222 YYYZ= -0.0030 ZZZX= -3.9462 ZZZY= -0.0046 XXYY= -107.3664 XXZZ= -88.3032 YYZZ= -63.0311 XXYZ= 0.0285 YYXZ= 3.4986 ZZXY= 0.9876 N-N= 2.812494073631D+02 E-N=-1.221471676531D+03 KE= 2.867985544004D+02 Exact polarizability: 88.685 0.051 79.708 -0.018 0.000 43.338 Approx polarizability: 138.602 0.127 135.016 0.171 -0.001 67.173 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.2692 -4.1175 -1.3600 0.0002 0.0003 0.0008 Low frequencies --- 15.6046 212.9788 348.8676 Diagonal vibrational polarizability: 3.0540430 8.0288100 22.0339780 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 -- 15.0371 212.9788 348.8676 Red. masses -- 1.0309 3.1778 2.7037 Frc consts -- 0.0001 0.0849 0.1939 IR Inten -- 0.0620 20.6841 9.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.19 0.06 -0.14 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.00 -0.16 -0.00 3 7 0.00 0.00 0.00 0.01 -0.00 0.20 -0.00 0.22 -0.00 4 1 0.02 -0.34 0.47 -0.17 0.01 0.30 -0.31 0.37 0.01 5 6 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.08 0.02 -0.01 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.21 0.00 0.07 -0.00 7 6 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.08 0.02 0.01 8 6 0.00 0.00 0.02 -0.00 0.00 -0.19 -0.06 -0.15 -0.01 9 1 -0.00 0.00 0.03 -0.00 0.00 -0.25 -0.15 -0.20 -0.02 10 1 -0.00 -0.00 0.04 -0.00 -0.00 0.07 -0.17 0.07 0.03 11 1 -0.00 -0.00 0.00 -0.00 0.00 0.47 0.00 0.14 -0.00 12 1 0.00 -0.00 -0.04 -0.00 0.00 0.07 0.17 0.07 -0.03 13 1 -0.00 0.00 -0.04 -0.00 -0.00 -0.25 0.16 -0.20 0.03 14 1 -0.02 -0.25 -0.52 -0.12 0.01 0.35 0.34 0.37 -0.01 15 1 0.00 0.56 0.06 0.31 -0.03 0.32 -0.03 0.39 0.00 4 5 6 A A A Frequencies -- 411.5939 460.6051 521.8267 Red. masses -- 2.8303 2.9199 5.2151 Frc consts -- 0.2825 0.3650 0.8367 IR Inten -- 0.0346 18.3591 7.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.20 0.00 0.00 -0.06 -0.07 -0.11 0.00 2 6 -0.00 -0.01 -0.00 -0.01 -0.00 0.31 0.19 -0.00 0.03 3 7 0.00 0.02 0.00 -0.02 0.00 -0.01 0.38 0.00 -0.01 4 1 -0.01 0.02 0.00 0.15 0.00 -0.13 0.39 0.00 -0.01 5 6 0.00 0.00 0.21 0.01 0.00 -0.13 -0.12 -0.11 -0.01 6 6 -0.00 0.00 -0.00 0.01 0.00 0.20 -0.29 0.00 0.01 7 6 -0.00 0.00 -0.21 0.01 -0.00 -0.13 -0.12 0.11 -0.01 8 6 -0.00 -0.01 0.20 0.00 -0.00 -0.05 -0.06 0.11 0.00 9 1 -0.01 -0.01 0.47 0.01 -0.00 -0.31 -0.25 0.00 -0.03 10 1 -0.01 0.00 -0.44 0.00 -0.00 -0.40 0.02 0.03 -0.04 11 1 0.00 0.01 -0.00 0.01 0.00 0.36 -0.30 0.00 0.00 12 1 0.01 0.00 0.44 0.00 0.00 -0.40 0.02 -0.03 -0.04 13 1 0.01 -0.01 -0.47 0.01 0.00 -0.31 -0.25 -0.01 -0.03 14 1 0.01 0.02 -0.01 0.10 -0.00 -0.14 0.39 -0.00 -0.01 15 1 -0.00 0.02 -0.00 -0.31 0.00 -0.13 0.35 0.00 -0.02 7 8 9 A A A Frequencies -- 629.5946 691.6655 747.8643 Red. masses -- 6.3641 2.6706 1.2866 Frc consts -- 1.4863 0.7528 0.4240 IR Inten -- 0.1548 15.5396 60.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.19 -0.00 0.00 -0.00 -0.14 0.00 -0.01 -0.07 2 6 -0.00 -0.13 -0.00 -0.00 -0.00 0.17 0.01 -0.00 0.09 3 7 -0.00 -0.06 0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 4 1 0.04 -0.09 0.01 0.06 -0.00 -0.02 0.08 0.01 -0.06 5 6 -0.27 0.24 -0.00 -0.00 -0.00 0.18 0.00 -0.01 -0.03 6 6 0.00 0.14 -0.00 0.00 0.00 -0.14 -0.01 -0.00 -0.07 7 6 0.27 0.24 0.00 -0.00 0.00 0.18 0.00 0.01 -0.03 8 6 0.24 -0.19 0.00 0.00 -0.00 -0.14 0.00 0.01 -0.07 9 1 0.10 -0.27 0.00 0.00 -0.00 -0.52 -0.01 0.00 0.32 10 1 0.14 0.31 0.00 0.00 0.00 0.12 0.01 0.01 0.50 11 1 0.00 -0.28 0.00 0.00 -0.00 -0.52 -0.01 0.00 0.46 12 1 -0.14 0.32 -0.00 0.00 -0.00 0.12 0.01 -0.01 0.50 13 1 -0.10 -0.27 -0.00 0.00 0.00 -0.51 -0.01 -0.01 0.32 14 1 -0.05 -0.09 -0.01 0.04 0.00 -0.01 0.05 -0.01 -0.06 15 1 0.00 -0.08 0.00 -0.11 -0.00 -0.02 -0.17 0.00 -0.05 10 11 12 A A A Frequencies -- 778.6463 825.5176 919.1883 Red. masses -- 5.1262 1.2603 1.2887 Frc consts -- 1.8311 0.5060 0.6415 IR Inten -- 1.0957 0.0109 0.1181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.20 -0.01 -0.00 0.00 0.10 0.00 0.00 -0.09 2 6 -0.14 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 3 7 0.28 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 4 1 0.30 -0.01 -0.01 -0.00 0.00 0.00 0.08 0.01 -0.05 5 6 -0.12 0.23 -0.01 -0.00 -0.00 0.05 -0.00 0.00 0.03 6 6 0.19 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.08 7 6 -0.12 -0.23 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 0.03 8 6 -0.08 -0.20 -0.01 -0.00 -0.00 -0.10 0.00 -0.00 -0.09 9 1 0.03 -0.14 0.05 -0.00 -0.00 0.59 -0.01 -0.00 0.54 10 1 -0.38 -0.08 0.09 -0.00 0.00 0.37 0.00 -0.00 -0.24 11 1 0.19 0.00 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.50 12 1 -0.38 0.08 0.09 0.00 0.00 -0.37 0.00 0.00 -0.23 13 1 0.03 0.14 0.05 0.01 0.00 -0.59 -0.01 0.00 0.54 14 1 0.29 0.00 -0.01 0.00 -0.00 -0.01 0.06 -0.01 -0.05 15 1 0.23 -0.00 -0.01 0.00 -0.01 -0.00 -0.13 -0.00 -0.03 13 14 15 A A A Frequencies -- 984.8194 1007.4252 1021.3010 Red. masses -- 1.3670 1.3796 5.8220 Frc consts -- 0.7811 0.8250 3.5779 IR Inten -- 0.0191 4.2634 4.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.07 0.02 0.08 -0.01 -0.19 -0.30 -0.01 2 6 -0.00 -0.00 0.00 -0.01 -0.05 -0.00 0.08 -0.01 0.02 3 7 0.00 -0.01 -0.00 0.00 -0.12 0.00 0.01 -0.03 -0.02 4 1 -0.05 0.01 -0.00 -0.58 0.18 -0.04 -0.19 0.04 0.03 5 6 -0.00 0.00 -0.11 -0.02 0.02 0.01 -0.04 0.04 0.01 6 6 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.38 -0.01 -0.01 7 6 0.00 0.00 0.11 0.03 0.03 -0.01 -0.03 -0.03 0.01 8 6 -0.00 0.00 -0.07 -0.00 0.04 0.01 -0.20 0.33 -0.01 9 1 -0.00 0.01 0.34 0.01 0.06 -0.03 -0.22 0.34 0.03 10 1 0.01 -0.00 -0.60 0.11 -0.01 0.05 -0.05 -0.00 -0.03 11 1 -0.00 -0.01 0.00 -0.02 -0.14 -0.00 0.40 -0.04 0.06 12 1 -0.01 -0.00 0.60 -0.11 -0.02 -0.05 -0.11 -0.01 -0.05 13 1 0.00 0.01 -0.35 0.01 0.10 0.03 -0.22 -0.30 0.04 14 1 0.05 0.01 0.00 0.65 0.17 0.02 0.11 0.04 0.04 15 1 -0.00 0.02 0.00 -0.07 0.28 0.01 0.11 0.07 0.02 16 17 18 A A A Frequencies -- 1024.4664 1043.0334 1073.9491 Red. masses -- 1.3458 2.4260 1.3736 Frc consts -- 0.8322 1.5550 0.9334 IR Inten -- 0.0025 1.3349 19.2900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.05 -0.08 -0.00 0.00 0.02 -0.02 2 6 -0.00 0.00 -0.01 0.06 -0.00 0.01 0.02 0.00 0.11 3 7 -0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.12 4 1 0.01 0.00 -0.01 -0.08 -0.00 0.02 -0.41 -0.07 0.25 5 6 0.00 -0.00 0.08 -0.04 0.21 0.00 -0.00 -0.01 -0.00 6 6 -0.01 0.00 -0.13 -0.13 -0.00 -0.00 -0.01 0.00 0.01 7 6 0.00 0.00 0.08 -0.04 -0.21 0.00 -0.00 0.01 -0.00 8 6 0.00 -0.01 -0.02 0.05 0.08 -0.00 0.00 -0.02 -0.02 9 1 0.00 -0.01 0.13 0.36 0.26 0.02 -0.04 -0.05 0.12 10 1 0.00 -0.00 -0.47 0.26 -0.39 -0.00 -0.03 0.03 0.00 11 1 -0.01 0.00 0.70 -0.15 -0.01 -0.00 -0.01 0.00 -0.01 12 1 0.00 0.00 -0.47 0.26 0.39 -0.00 -0.03 -0.02 -0.00 13 1 0.00 0.01 0.13 0.36 -0.26 0.02 -0.04 0.05 0.12 14 1 0.00 -0.00 -0.01 -0.04 0.01 0.03 -0.30 0.06 0.27 15 1 -0.01 -0.00 -0.00 0.05 0.01 0.02 0.71 0.01 0.15 19 20 21 A A A Frequencies -- 1116.4908 1159.3716 1198.2515 Red. masses -- 1.4810 3.2817 1.1419 Frc consts -- 1.0877 2.5990 0.9660 IR Inten -- 8.1831 3.7873 0.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.00 0.03 0.06 0.00 0.01 -0.01 -0.00 2 6 -0.00 -0.02 0.00 0.39 -0.01 -0.02 0.00 0.01 -0.00 3 7 0.00 0.04 -0.00 -0.13 -0.00 0.02 -0.00 -0.01 0.00 4 1 0.13 -0.03 0.02 -0.06 0.03 -0.05 -0.03 0.01 -0.00 5 6 -0.06 0.05 -0.00 -0.08 0.08 0.00 -0.04 -0.03 0.00 6 6 -0.00 -0.08 -0.00 0.02 -0.01 -0.00 -0.00 0.08 -0.00 7 6 0.06 0.05 0.00 -0.09 -0.07 0.00 0.04 -0.03 -0.00 8 6 -0.11 0.02 -0.00 0.03 -0.06 0.00 -0.01 -0.01 0.00 9 1 -0.49 -0.19 -0.01 -0.40 -0.33 -0.03 -0.14 -0.08 -0.00 10 1 0.24 -0.05 0.00 -0.32 0.05 -0.00 0.41 -0.24 0.00 11 1 -0.00 -0.49 0.00 0.02 -0.03 -0.00 -0.00 0.69 -0.00 12 1 -0.24 -0.05 -0.00 -0.31 -0.04 -0.00 -0.42 -0.25 -0.00 13 1 0.49 -0.19 0.01 -0.39 0.33 -0.03 0.13 -0.08 0.00 14 1 -0.15 -0.03 -0.01 -0.07 -0.02 -0.06 0.03 0.01 -0.00 15 1 0.02 -0.07 -0.00 -0.22 0.00 -0.02 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1206.0011 1343.2190 1371.6922 Red. masses -- 1.1615 5.2978 1.3049 Frc consts -- 0.9953 5.6317 1.4465 IR Inten -- 0.2304 7.7054 0.0934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.23 -0.12 -0.00 0.06 -0.01 0.00 2 6 -0.02 -0.00 -0.00 0.00 0.24 -0.00 -0.00 -0.11 0.00 3 7 0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.03 -0.00 4 1 0.00 0.00 -0.00 -0.14 0.05 -0.02 0.10 -0.04 0.03 5 6 0.05 0.03 -0.00 -0.22 -0.13 -0.00 0.03 0.04 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.25 -0.00 -0.00 0.05 -0.00 7 6 0.05 -0.03 -0.00 0.22 -0.13 0.00 -0.03 0.04 0.00 8 6 -0.05 -0.02 0.00 -0.23 -0.12 0.00 -0.06 -0.02 -0.00 9 1 -0.41 -0.23 -0.01 0.27 0.16 0.00 0.43 0.27 0.00 10 1 0.45 -0.26 0.00 -0.31 0.17 -0.00 0.37 -0.19 0.00 11 1 -0.00 0.00 0.00 -0.00 -0.33 0.00 -0.00 -0.31 0.00 12 1 0.45 0.26 0.00 0.30 0.17 0.00 -0.36 -0.19 -0.00 13 1 -0.41 0.23 -0.01 -0.27 0.17 -0.00 -0.43 0.27 -0.00 14 1 0.00 -0.00 -0.00 0.15 0.04 0.01 -0.11 -0.02 -0.02 15 1 0.00 0.00 0.00 -0.02 0.11 0.01 0.01 -0.08 -0.00 25 26 27 A A A Frequencies -- 1506.0517 1508.3068 1531.8422 Red. masses -- 2.1239 1.3149 1.8067 Frc consts -- 2.8383 1.7625 2.4978 IR Inten -- 10.9251 142.8871 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 -0.05 0.03 -0.00 -0.06 0.09 -0.00 2 6 0.01 -0.15 -0.00 0.04 0.03 -0.00 0.10 -0.00 -0.00 3 7 -0.03 0.04 0.00 -0.11 -0.01 0.00 0.04 0.00 -0.00 4 1 0.21 -0.09 0.03 0.48 -0.16 -0.14 -0.28 0.08 0.08 5 6 -0.12 0.03 -0.00 0.00 -0.04 0.00 -0.09 -0.09 -0.00 6 6 0.01 -0.17 0.00 0.02 0.03 0.00 0.08 0.00 0.00 7 6 0.11 0.04 0.00 -0.04 0.02 -0.00 -0.09 0.09 -0.00 8 6 -0.10 0.03 -0.00 -0.02 -0.04 -0.00 -0.06 -0.09 -0.00 9 1 0.20 0.22 0.00 0.12 0.03 -0.00 0.35 0.13 0.00 10 1 -0.18 0.24 -0.00 0.17 -0.09 0.00 0.38 -0.17 0.00 11 1 0.01 0.66 -0.00 0.03 -0.11 -0.00 0.10 -0.00 -0.00 12 1 0.26 0.26 0.00 0.10 0.01 0.00 0.38 0.17 0.00 13 1 -0.12 0.18 -0.00 0.18 -0.10 -0.00 0.35 -0.13 0.00 14 1 0.05 0.03 -0.08 0.51 0.19 -0.09 -0.28 -0.10 0.06 15 1 0.14 -0.15 0.04 0.48 0.00 0.21 -0.29 0.01 -0.12 28 29 30 A A A Frequencies -- 1623.8783 1636.5267 1651.8730 Red. masses -- 4.9722 2.1361 1.0466 Frc consts -- 7.7251 3.3707 1.6825 IR Inten -- 0.3409 36.7964 45.5792 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.09 0.00 0.04 -0.10 0.00 -0.00 0.00 0.00 2 6 -0.16 0.00 0.00 0.00 0.16 -0.00 0.00 -0.01 -0.01 3 7 -0.02 -0.00 -0.01 0.00 -0.07 -0.00 -0.00 0.00 -0.05 4 1 0.12 -0.07 -0.00 0.18 0.12 -0.36 0.20 -0.42 0.43 5 6 -0.27 -0.06 -0.00 0.04 0.10 0.00 0.00 -0.00 0.00 6 6 0.15 -0.01 0.00 -0.00 -0.16 0.00 -0.00 0.00 -0.00 7 6 -0.27 0.07 -0.00 -0.03 0.10 -0.00 0.01 -0.01 0.00 8 6 0.27 0.08 0.00 -0.05 -0.10 -0.00 -0.00 0.00 0.00 9 1 -0.29 -0.24 0.00 0.15 0.01 0.01 -0.01 0.00 0.00 10 1 0.26 -0.25 0.00 0.13 0.01 0.00 -0.01 0.00 -0.00 11 1 0.17 0.01 0.00 -0.00 0.22 -0.00 -0.00 -0.01 0.00 12 1 0.25 0.25 0.00 -0.13 0.01 -0.00 -0.00 -0.00 -0.00 13 1 -0.31 0.25 -0.00 -0.13 -0.01 -0.01 -0.00 -0.00 -0.00 14 1 0.10 0.07 0.03 -0.19 0.02 0.33 0.15 0.34 0.56 15 1 0.10 0.01 0.05 0.01 0.67 0.06 -0.33 0.08 -0.15 31 32 33 A A A Frequencies -- 1674.5991 3169.1749 3170.3429 Red. masses -- 1.5363 1.0915 1.0914 Frc consts -- 2.5383 6.4588 6.4632 IR Inten -- 13.2447 1.2343 1.0197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 -0.00 0.00 0.00 -0.04 -0.07 -0.00 2 6 -0.00 -0.14 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 7 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 0.30 0.12 -0.40 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.03 -0.06 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 8 6 0.02 0.07 -0.00 0.04 -0.07 0.00 0.00 -0.00 -0.00 9 1 -0.07 0.03 0.01 -0.49 0.85 -0.00 -0.01 0.01 0.00 10 1 -0.09 0.01 0.00 -0.09 -0.16 0.00 0.01 0.02 0.00 11 1 0.00 -0.10 -0.00 0.04 -0.00 0.00 -0.05 -0.00 -0.00 12 1 0.09 0.01 0.00 -0.01 0.02 -0.00 0.10 -0.17 -0.00 13 1 0.07 0.03 -0.01 -0.00 -0.00 -0.00 0.48 0.85 0.00 14 1 -0.34 -0.02 0.30 -0.01 0.00 -0.00 0.00 0.00 0.00 15 1 0.05 0.65 0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 3191.8887 3202.0504 3208.4795 Red. masses -- 1.0898 1.0934 1.0977 Frc consts -- 6.5417 6.6055 6.6577 IR Inten -- 0.1351 0.1690 0.3511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.02 -0.03 -0.00 0.03 -0.05 -0.00 -0.02 0.04 0.00 6 6 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.06 0.00 -0.00 7 6 0.02 0.03 -0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 8 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 0.06 -0.11 0.00 -0.06 0.10 -0.00 -0.05 0.08 -0.00 10 1 -0.21 -0.36 0.00 0.35 0.60 -0.00 0.27 0.48 -0.00 11 1 0.78 -0.00 0.00 -0.00 -0.00 -0.00 0.61 -0.00 0.00 12 1 -0.21 0.36 0.00 -0.35 0.60 0.00 0.27 -0.47 -0.00 13 1 0.07 0.11 0.00 0.06 0.10 0.00 -0.05 -0.08 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3381.5796 3446.7017 3468.1845 Red. masses -- 1.0323 1.0902 1.0922 Frc consts -- 6.9547 7.6305 7.7399 IR Inten -- 57.2173 102.9612 83.1497 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 7 0.04 0.00 -0.02 -0.01 -0.00 -0.08 0.00 -0.08 0.00 4 1 -0.16 -0.37 -0.27 0.21 0.46 0.31 0.23 0.48 0.35 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.15 0.40 -0.19 0.16 -0.39 0.16 -0.27 0.65 -0.31 15 1 -0.24 -0.06 0.69 -0.23 -0.06 0.62 0.02 -0.01 -0.06 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 94.06567 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 328.763078 727.388633 1046.257754 X 1.000000 -0.000046 -0.000089 Y 0.000046 1.000000 0.000001 Z 0.000089 -0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26345 0.11908 0.08278 Rotational constants (GHZ): 5.48949 2.48112 1.72495 Zero-point vibrational energy 343836.0 (Joules/Mol) 82.17877 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.64 306.43 501.94 592.19 662.71 (Kelvin) 750.79 905.85 995.15 1076.01 1120.30 1187.74 1322.51 1416.94 1449.46 1469.42 1473.98 1500.69 1545.17 1606.38 1668.08 1724.02 1735.17 1932.59 1973.56 2166.87 2170.12 2203.98 2336.40 2354.60 2376.68 2409.37 4559.74 4561.42 4592.42 4607.04 4616.29 4865.34 4959.04 4989.94 Zero-point correction= 0.130960 (Hartree/Particle) Thermal correction to Energy= 0.137249 Thermal correction to Enthalpy= 0.138193 Thermal correction to Gibbs Free Energy= 0.099448 Sum of electronic and zero-point Energies= -287.910987 Sum of electronic and thermal Energies= -287.904698 Sum of electronic and thermal Enthalpies= -287.903754 Sum of electronic and thermal Free Energies= -287.942500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.125 23.304 81.547 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.536 Rotational 0.889 2.981 27.017 Vibrational 84.348 17.342 14.994 Vibration 1 0.593 1.986 7.201 Vibration 2 0.644 1.821 2.018 Vibration 3 0.726 1.578 1.171 Vibration 4 0.776 1.445 0.921 Vibration 5 0.818 1.337 0.764 Vibration 6 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.180807D-45 -45.742786 -105.326656 Total V=0 0.312374D+15 14.494675 33.375223 Vib (Bot) 0.281594D-58 -58.550376 -134.817223 Vib (Bot) 1 0.137778D+02 1.139181 2.623060 Vib (Bot) 2 0.931443D+00 -0.030844 -0.071021 Vib (Bot) 3 0.529240D+00 -0.276347 -0.636313 Vib (Bot) 4 0.429333D+00 -0.367206 -0.845523 Vib (Bot) 5 0.369085D+00 -0.432873 -0.996727 Vib (Bot) 6 0.308806D+00 -0.510315 -1.175043 Vib (V=0) 0.486502D+02 1.687085 3.884656 Vib (V=0) 1 0.142869D+02 1.154938 2.659342 Vib (V=0) 2 0.155716D+01 0.192333 0.442863 Vib (V=0) 3 0.122808D+01 0.089225 0.205449 Vib (V=0) 4 0.115903D+01 0.064096 0.147587 Vib (V=0) 5 0.112147D+01 0.049787 0.114640 Vib (V=0) 6 0.108767D+01 0.036499 0.084042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358592D+08 7.554601 17.395111 Rotational 0.179056D+06 5.252990 12.095456 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010096 -0.000020931 0.000003375 2 6 0.000037560 0.000061281 -0.000029114 3 7 -0.000031025 -0.000016556 -0.000004259 4 1 -0.000033399 -0.000019882 -0.000028464 5 6 0.000029099 -0.000002795 -0.000004943 6 6 0.000000990 0.000014011 -0.000002488 7 6 0.000024636 0.000053200 0.000037533 8 6 -0.000044483 -0.000052215 0.000003159 9 1 0.000002688 -0.000003879 0.000001290 10 1 0.000003819 -0.000007989 0.000008732 11 1 0.000005439 -0.000020569 -0.000006254 12 1 0.000001308 -0.000005912 -0.000002155 13 1 0.000007822 0.000002207 -0.000010060 14 1 0.000023310 0.000004204 0.000020146 15 1 -0.000017669 0.000015825 0.000013504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061281 RMS 0.000022791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064423 RMS 0.000016954 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 --- 0.00002 0.01476 0.01596 0.01719 0.01889 Eigenvalues --- 0.02240 0.02577 0.02790 0.02893 0.02939 Eigenvalues --- 0.06250 0.06282 0.11103 0.11543 0.11776 Eigenvalues --- 0.12272 0.12496 0.12783 0.13199 0.14267 Eigenvalues --- 0.17601 0.17977 0.19633 0.21979 0.28685 Eigenvalues --- 0.29152 0.35330 0.35530 0.35948 0.36035 Eigenvalues --- 0.36191 0.41227 0.41469 0.41758 0.42216 Eigenvalues --- 0.42967 0.46118 0.47065 0.51200 Angle between quadratic step and forces= 87.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02709020 RMS(Int)= 0.00085219 Iteration 2 RMS(Cart)= 0.00087805 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61602 -0.00001 0.00000 -0.00042 -0.00042 2.61560 R2 2.62817 -0.00003 0.00000 0.00034 0.00034 2.62851 R3 2.04927 0.00001 0.00000 0.00008 0.00008 2.04935 R4 2.82696 -0.00005 0.00000 -0.00016 -0.00016 2.82679 R5 2.61500 0.00001 0.00000 0.00043 0.00043 2.61543 R6 1.93648 0.00000 0.00000 -0.00025 -0.00025 1.93623 R7 1.93596 0.00001 0.00000 0.00020 0.00020 1.93616 R8 1.93927 0.00001 0.00000 0.00009 0.00009 1.93936 R9 2.63006 0.00001 0.00000 -0.00044 -0.00044 2.62962 R10 2.04496 0.00000 0.00000 -0.00001 -0.00001 2.04495 R11 2.62890 0.00003 0.00000 0.00053 0.00053 2.62943 R12 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R13 2.62914 -0.00004 0.00000 -0.00047 -0.00047 2.62867 R14 2.04493 0.00000 0.00000 0.00001 0.00001 2.04495 R15 2.04943 0.00000 0.00000 -0.00006 -0.00006 2.04937 A1 2.05817 -0.00001 0.00000 0.00019 0.00019 2.05836 A2 2.12282 0.00001 0.00000 0.00003 0.00003 2.12285 A3 2.10220 0.00000 0.00000 -0.00022 -0.00022 2.10198 A4 2.06532 -0.00002 0.00000 0.00008 0.00008 2.06539 A5 2.15204 0.00003 0.00000 0.00009 0.00009 2.15212 A6 2.06567 -0.00000 0.00000 -0.00017 -0.00017 2.06550 A7 1.94136 -0.00006 0.00000 -0.00230 -0.00230 1.93906 A8 1.93636 0.00005 0.00000 0.00202 0.00202 1.93839 A9 1.95465 -0.00001 0.00000 0.00013 0.00013 1.95478 A10 1.87313 0.00001 0.00000 -0.00002 -0.00002 1.87311 A11 1.87764 0.00004 0.00000 -0.00011 -0.00011 1.87753 A12 1.87710 -0.00002 0.00000 0.00030 0.00030 1.87740 A13 2.09728 -0.00001 0.00000 -0.00024 -0.00024 2.09704 A14 2.08540 0.00000 0.00000 0.00005 0.00005 2.08545 A15 2.10050 0.00001 0.00000 0.00019 0.00019 2.10068 A16 2.10339 0.00001 0.00000 0.00005 0.00005 2.10344 A17 2.08988 -0.00001 0.00000 -0.00003 -0.00003 2.08985 A18 2.08991 0.00000 0.00000 -0.00003 -0.00003 2.08988 A19 2.09678 -0.00001 0.00000 0.00018 0.00018 2.09696 A20 2.10089 0.00001 0.00000 -0.00013 -0.00013 2.10076 A21 2.08551 -0.00000 0.00000 -0.00005 -0.00005 2.08546 A22 2.05871 -0.00001 0.00000 -0.00026 -0.00026 2.05845 A23 2.12289 0.00000 0.00000 -0.00004 -0.00004 2.12285 A24 2.10159 0.00001 0.00000 0.00030 0.00030 2.10189 D1 -3.12249 -0.00001 0.00000 0.00050 0.00050 -3.12199 D2 -0.00064 0.00000 0.00000 0.00018 0.00018 -0.00046 D3 0.02067 -0.00001 0.00000 0.00065 0.00065 0.02132 D4 -3.14067 0.00001 0.00000 0.00033 0.00033 -3.14034 D5 0.00078 0.00001 0.00000 0.00027 0.00027 0.00105 D6 -3.13783 0.00001 0.00000 0.00059 0.00059 -3.13724 D7 3.14082 0.00000 0.00000 0.00012 0.00012 3.14094 D8 0.00222 0.00000 0.00000 0.00044 0.00044 0.00265 D9 -0.62831 0.00001 0.00000 0.07615 0.07615 -0.55216 D10 -2.71206 0.00001 0.00000 0.07636 0.07636 -2.63570 D11 1.47348 0.00001 0.00000 0.07449 0.07449 1.54798 D12 2.53204 -0.00000 0.00000 0.07645 0.07645 2.60848 D13 0.44829 -0.00000 0.00000 0.07665 0.07665 0.52495 D14 -1.64935 -0.00001 0.00000 0.07479 0.07479 -1.57456 D15 0.00119 -0.00001 0.00000 -0.00069 -0.00069 0.00050 D16 3.14083 -0.00001 0.00000 -0.00051 -0.00051 3.14032 D17 3.12302 -0.00000 0.00000 -0.00100 -0.00100 3.12202 D18 -0.02052 0.00001 0.00000 -0.00083 -0.00083 -0.02134 D19 -0.00151 -0.00000 0.00000 -0.00020 -0.00020 -0.00171 D20 -3.13961 0.00001 0.00000 0.00048 0.00048 -3.13912 D21 3.13707 -0.00000 0.00000 -0.00051 -0.00051 3.13655 D22 -0.00103 0.00001 0.00000 0.00017 0.00017 -0.00086 D23 0.00207 -0.00001 0.00000 -0.00033 -0.00033 0.00174 D24 -3.13711 0.00001 0.00000 0.00058 0.00058 -3.13652 D25 3.14017 -0.00002 0.00000 -0.00101 -0.00101 3.13916 D26 0.00099 -0.00000 0.00000 -0.00010 -0.00010 0.00089 D27 -0.00186 0.00002 0.00000 0.00075 0.00075 -0.00112 D28 -3.14153 0.00001 0.00000 0.00057 0.00057 -3.14096 D29 3.13733 -0.00000 0.00000 -0.00015 -0.00015 3.13718 D30 -0.00234 -0.00001 0.00000 -0.00033 -0.00033 -0.00266 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.110123 0.001800 NO RMS Displacement 0.027087 0.001200 NO Predicted change in Energy=-5.240710D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3909 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4959 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.384 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0246 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0246 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0263 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3915 -DE/DX = 0.0 ! ! R10 R(5,12) 1.0821 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3914 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0824 -DE/DX = 0.0 ! ! R13 R(7,8) 1.391 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0821 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.9351 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.6303 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.4346 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3383 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3075 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.3445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.0997 -DE/DX = -0.0001 ! ! A8 A(2,3,14) 111.0614 -DE/DX = 0.0 ! ! A9 A(2,3,15) 112.0005 -DE/DX = 0.0 ! ! A10 A(4,3,14) 107.3215 -DE/DX = 0.0 ! ! A11 A(4,3,15) 107.5746 -DE/DX = 0.0 ! ! A12 A(14,3,15) 107.5671 -DE/DX = 0.0 ! ! A13 A(1,5,6) 120.1518 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.4876 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3603 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5182 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7398 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.7415 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.147 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.3646 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.4882 -DE/DX = 0.0 ! ! A22 A(2,8,7) 117.9403 -DE/DX = 0.0 ! ! A23 A(2,8,9) 121.6301 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.4296 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.8769 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -0.0265 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 1.2217 -DE/DX = 0.0 ! ! D4 D(13,1,2,8) -179.928 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0601 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -179.7507 -DE/DX = 0.0 ! ! D7 D(13,1,5,6) 179.9628 -DE/DX = 0.0 ! ! D8 D(13,1,5,12) 0.152 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -31.6366 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -151.0145 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 88.6925 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 149.4551 -DE/DX = 0.0 ! ! D13 D(8,2,3,14) 30.0772 -DE/DX = 0.0 ! ! D14 D(8,2,3,15) -90.2158 -DE/DX = 0.0 ! ! D15 D(1,2,8,7) 0.0284 -DE/DX = 0.0 ! ! D16 D(1,2,8,9) 179.9269 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) 178.8787 -DE/DX = 0.0 ! ! D18 D(3,2,8,9) -1.2228 -DE/DX = 0.0 ! ! D19 D(1,5,6,7) -0.0978 -DE/DX = 0.0 ! ! D20 D(1,5,6,11) -179.8586 -DE/DX = 0.0 ! ! D21 D(12,5,6,7) 179.7114 -DE/DX = 0.0 ! ! D22 D(12,5,6,11) -0.0494 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.0998 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.7096 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 179.8606 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) 0.0512 -DE/DX = 0.0 ! ! D27 D(6,7,8,2) -0.064 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) -179.9637 -DE/DX = 0.0 ! ! D29 D(10,7,8,2) 179.7471 -DE/DX = 0.0 ! ! D30 D(10,7,8,9) -0.1526 -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 0.277310D+01 0.704851D+01 0.235113D+02 x 0.244145D+01 0.620555D+01 0.206995D+02 y -0.131347D-01 -0.333850D-01 -0.111360D+00 z 0.131500D+01 0.334239D+01 0.111490D+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 0.705772D+02 0.104585D+02 0.116366D+02 aniso 0.415915D+02 0.616323D+01 0.685752D+01 xx 0.866960D+02 0.128470D+02 0.142942D+02 yx -0.606355D+00 -0.898526D-01 -0.999745D-01 yy 0.433470D+02 0.642337D+01 0.714696D+01 zx 0.372396D+01 0.551834D+00 0.613998D+00 zy 0.557162D-01 0.825629D-02 0.918636D-02 zz 0.816885D+02 0.121050D+02 0.134686D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 -2.30315888 0.01239067 1.24051331 7 -2.30442691 0.02578405 4.06743663 1 -0.84743759 -1.03596977 4.77440486 6 -0.01727860 0.03196673 -2.62791633 6 -2.29962396 0.07666294 -3.93409789 6 -4.58312444 0.08643545 -2.63154395 6 -4.60334504 0.05617130 -0.00265766 1 -6.37861024 0.06353403 1.02133364 1 -6.35524111 0.11330515 -3.65165751 1 -2.29797233 0.09782831 -5.97949996 1 1.75595680 0.01648846 -3.64636828 1 1.77329653 -0.03622683 1.02645022 1 -3.95064636 -0.71923259 4.76230136 1 -2.12498598 1.81834424 4.78528261 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.277310D+01 0.704851D+01 0.235113D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.277310D+01 0.704851D+01 0.235113D+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 0.705772D+02 0.104585D+02 0.116366D+02 aniso 0.415915D+02 0.616323D+01 0.685752D+01 xx 0.797028D+02 0.118107D+02 0.131412D+02 yx -0.439239D+00 -0.650886D-01 -0.724208D-01 yy 0.433454D+02 0.642313D+01 0.714669D+01 zx 0.422515D-01 0.626102D-02 0.696633D-02 zy -0.292809D+00 -0.433898D-01 -0.482776D-01 zz 0.886832D+02 0.131415D+02 0.146219D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H8N1(1+)\ESSELMAN\12- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C6H8N(+1) anilinium C1\\1,1\C,0.,0.,0.\C,0.,0.,1.3843 38873\N,1.3167382442,0.,2.0943372758\H,2.0101400275,-0.5614384278,1.59 02818393\C,-1.2286090494,0.0234766169,-0.6513061903\C,-2.4098183457,0. 0469859663,0.084361898\C,-2.375984991,0.0454744407,1.4751037182\C,-1.1 563316643,0.0228402146,2.1441280898\H,-1.1247434506,0.0215124687,3.228 1808172\H,-3.2959062822,0.0595972839,2.0448009688\H,-3.3623053599,0.06 33151463,-0.4296175467\H,-1.2581380454,0.0204929528,-1.7330435716\H,0. 9231555513,-0.0190884641,-0.5686802949\H,1.2262464802,-0.3984456139,3. 0337936635\H,1.6988884557,0.9470369367,2.195363087\\Version=ES64L-G16R evC.01\State=1-A\HF=-288.0419474\RMSD=3.579e-09\RMSF=2.279e-05\ZeroPoi nt=0.1309602\Thermal=0.1372492\ETot=-287.9046982\HTot=-287.903754\GTot =-287.9424996\Dipole=2.4414507,-0.0131347,1.3149992\DipoleDeriv=-0.056 673,-0.0010628,-0.1039934,-0.0033084,-0.0834753,0.002806,-0.0008317,-0 .0038791,-0.102739,0.5119257,0.0019599,0.1805828,0.0629037,-0.074154,0 .036677,0.1737015,0.0039173,0.2720877,-0.3492964,0.015766,-0.1382907,- 0.0678064,-0.0334262,-0.0365642,-0.1191187,0.0074337,-0.1684566,0.2828 529,-0.0441571,-0.018582,-0.0445625,0.2503316,-0.0022067,-0.0034844,-0 .0023192,0.2029786,-0.0827626,-0.0013443,0.0387267,-0.0071066,-0.07813 14,-0.0014356,0.0050919,0.0025139,0.1323111,0.1143578,-0.0032389,0.082 6335,-0.0086478,-0.0556849,-0.0045373,0.0779785,-0.0014005,0.0025064,0 .0909449,-0.0019242,-0.1052479,-0.0072055,-0.077927,-0.0030801,-0.0683 1,-0.0014851,-0.0373674,-0.136499,-0.0023648,0.0548004,-0.0008152,-0.0 830809,-0.0048032,-0.0503169,0.002487,-0.0209669,0.0767508,0.0034239,- 0.0457726,0.0045622,0.1504621,0.006301,-0.0452537,0.0021702,-0.0119873 ,0.0417641,0.0017528,0.0253127,0.0041561,0.1366137,0.0025258,0.0239378 ,-0.0001185,0.0594707,0.034941,0.0018352,-0.0269667,0.0035421,0.136303 8,0.0014093,-0.0271457,0.0004685,0.0703652,0.0767408,0.0014045,0.00073 25,0.0049042,0.1363644,0.0001802,0.0022722,-0.0002856,0.0241833,-0.021 6083,0.0052521,0.0230162,0.0097979,0.1499802,-0.0007048,0.0237983,0.00 03727,0.0913387,0.2256852,-0.0199735,0.052437,-0.016369,0.2398165,-0.0 277623,0.0286795,-0.0283252,0.2797641,0.1908761,0.0426713,-0.0193884,0 .0659553,0.2860074,0.031195,-0.0209988,0.0184501,0.2065115\Polar=86.69 60177,-0.6063553,43.3470159,3.7239588,0.0557162,81.688458\Quadrupole=1 0.3740337,-11.3469505,0.9729167,-0.2630828,7.1434802,-0.0522486\PG=C01 [X(C6H8N1)]\NImag=0\\0.72134851,-0.01133355,0.12764318,-0.04251056,0. 00202640,0.68154130,-0.11859858,0.00126501,-0.02118916,0.59000325,0.00 076586,-0.05806927,-0.00051134,-0.00318489,0.14723813,0.05824464,-0.00 191812,-0.32773221,-0.07747528,0.00446709,0.68825648,-0.01261536,0.000 01356,-0.00890323,-0.13692537,-0.00296979,-0.01552859,0.54898954,0.001 10711,-0.00048868,0.00145390,-0.00130575,-0.06548370,-0.00114927,-0.00 242035,0.68426747,-0.04561052,0.00065846,-0.01715343,-0.01639810,-0.00 204610,-0.11429814,-0.09544616,-0.00083571,0.67505742,0.00348767,-0.00 037775,0.00112495,-0.02344984,0.01260462,0.01425627,-0.20664451,0.1276 0750,0.11850604,0.21937559,-0.00076558,0.00017507,-0.00051355,0.000162 18,0.00209858,0.00413398,0.12337825,-0.16381641,-0.09401086,-0.1338604 4,0.16800368,-0.00211795,-0.00025246,0.00201568,-0.00971409,0.01052814 ,0.01266649,0.11123860,-0.09069359,-0.14423617,-0.12218294,0.10253955, 0.14996584,-0.28304078,0.00360984,-0.04959144,0.02697498,0.00037625,-0 .08847001,0.00495104,-0.00012991,0.00448437,-0.00099959,0.00035263,0.0 0023178,0.65035759,0.00404364,-0.06255439,0.00083437,-0.00076953,0.004 35621,0.00149153,0.00117415,0.00735837,-0.00056379,-0.00091352,-0.0000 0621,0.00010049,-0.01010570,0.13832158,-0.11606117,0.00208732,-0.17418 862,-0.02912452,0.00001222,-0.02551843,-0.00116100,0.00068493,-0.00733 076,0.00027607,-0.00004975,-0.00054269,0.00393286,0.00137800,0.7475518 9,-0.05665981,0.00153731,-0.01905571,-0.01750465,0.00037850,0.02975044 ,-0.00074397,-0.00032662,0.00034030,0.00039576,-0.00031824,-0.00006711 ,-0.27381190,0.00414247,0.11848257,0.72639577,0.00132040,0.00672602,0. 00054171,-0.00011359,-0.00588418,-0.00074864,0.00026934,-0.00154939,0. 00014626,0.00010366,0.00008989,0.00027628,0.00381394,-0.06528944,-0.00 249677,-0.01063485,0.14156015,0.02392308,-0.00099835,0.06572907,0.0294 3505,-0.00052339,-0.05686996,0.00065578,-0.00014557,-0.00052730,-0.000 42943,0.00038534,0.00014187,0.05477439,-0.00143109,-0.18856089,0.03950 424,-0.00044539,0.67602401,-0.01602903,0.00057929,-0.03284598,-0.06320 512,0.00132283,0.03069990,-0.00257596,0.00062439,0.00299833,-0.0003761 0,-0.00065944,-0.00063796,0.03850849,-0.00048658,0.03120614,-0.1347704 7,0.00105828,0.02704822,0.72086352,0.00013225,-0.00485117,0.00065628,0 .00095234,0.00430948,-0.00074874,0.00042455,0.00800508,0.00113566,-0.0 0106237,0.00011601,-0.00038210,-0.00051436,0.00733175,-0.00051071,0.00 108430,-0.06521529,-0.00018812,-0.01000527,0.13834383,-0.02429487,0.00 086804,-0.04843944,-0.02833740,0.00160302,0.06500543,0.00815694,-0.000 73225,-0.00015544,0.00142608,-0.00033554,0.00026062,0.07159740,-0.0013 6005,-0.02904101,-0.03664941,0.00068504,-0.32906326,-0.04351662,-0.000 09406,0.67718536,0.02935057,-0.00084243,0.07354401,-0.24931103,0.00281 397,0.06408961,-0.03971601,0.00237155,0.00884677,-0.00308984,-0.001113 29,-0.00141860,-0.06489423,0.00114100,-0.00073203,0.03108095,-0.000292 96,-0.07675271,-0.28208816,0.00390854,-0.04893115,0.65440137,-0.000701 53,0.00987965,-0.00177322,0.00315768,-0.05733151,-0.00076846,0.0004601 3,-0.00073231,-0.00023422,0.00139660,0.00021096,0.00043959,0.00170664, -0.00497057,0.00009805,-0.00074097,0.00676355,0.00203997,0.00361611,-0 .06293363,0.00040073,-0.00910006,0.12771744,0.02291157,-0.00052719,-0. 03393273,0.14412525,-0.00272126,-0.19878081,-0.02694982,0.00058347,0.0 1029916,-0.00404510,-0.00043282,-0.00264445,0.00766788,-0.00024046,0.0 0036741,-0.03366168,0.00062864,-0.02214754,-0.11539573,0.00204447,-0.1 7367678,0.00020653,-0.00024057,0.74854348,-0.00460235,0.00020832,0.002 06140,0.00349876,-0.00008423,0.02641018,0.00250502,-0.00042782,0.00101 365,0.00021825,0.00011014,0.00002910,-0.00107868,-0.00000301,-0.000223 05,-0.00493344,0.00017697,-0.00211305,0.00493767,-0.00010524,-0.029316 87,-0.06028946,0.00072904,-0.00582701,0.05911509,0.00017492,0.00502638 ,-0.00016856,0.00064376,0.00283385,-0.00035923,-0.00042839,-0.00401750 ,-0.00077691,0.00038189,0.00003675,0.00001122,0.00002194,-0.00125074,0 .00000683,0.00026453,0.00711911,0.00004939,-0.00004647,0.00374615,0.00 064552,0.00046517,-0.03341614,0.00041202,-0.00079828,0.02326167,0.0029 7029,-0.00001890,0.00110134,-0.00415546,0.00005707,-0.01281849,-0.0006 9962,0.00032006,0.00161262,-0.00005620,-0.00018623,0.00010357,-0.00030 256,0.00001822,0.00058582,-0.00269887,0.00003586,0.00073168,0.00083093 ,-0.00009252,-0.01061717,-0.00593204,0.00051350,-0.33419296,0.00782161 ,-0.00040685,0.35370730,0.00026165,-0.00001602,-0.00063582,-0.00172248 ,0.00006814,-0.00329215,-0.00138662,0.00015551,0.00055124,-0.00023916, -0.00009147,-0.00018223,0.00121068,0.00008779,-0.00103484,0.00626922,- 0.00001924,-0.00229685,-0.26450832,0.00354147,0.12641606,-0.01908228,0 .00034336,0.01463248,0.00103589,-0.00008391,0.00014464,0.27739706,0.00 001269,-0.00098848,0.00000272,0.00033107,0.00678470,0.00013295,-0.0001 1081,0.00068729,-0.00017163,-0.00007244,-0.00004144,-0.00008348,0.0000 8081,0.00705666,0.00002793,-0.00006306,0.00457050,-0.00002642,0.003544 41,-0.03891200,-0.00178114,0.00037177,0.00355041,-0.00023923,-0.000067 51,-0.00399582,0.00000502,-0.00392546,0.02625895,-0.00092722,0.0000278 9,-0.00078774,-0.00244825,-0.00001010,-0.00071248,-0.00156688,0.000089 70,0.00031230,-0.00022769,-0.00004169,-0.00015312,-0.00104512,0.000028 14,-0.00553088,0.02772846,-0.00042117,-0.01114302,0.12694638,-0.001848 89,-0.13849972,-0.01555568,0.00021337,0.01191499,0.00039690,-0.0000081 6,0.00084479,-0.13448753,0.00198242,0.14298466,-0.00273859,0.00018825, 0.00308957,0.00029820,-0.00003481,0.00114620,0.00000907,0.00003574,-0. 00017778,0.00005076,-0.00002629,0.00008469,-0.01824185,0.00038095,-0.0 1346006,-0.27863881,0.00410003,-0.11774664,0.00465894,0.00000567,0.001 59863,0.00146571,0.00009032,0.00076173,0.00016163,-0.00000680,0.000246 37,0.00063056,-0.00007919,-0.00019271,0.29223674,0.00015365,0.00708058 ,-0.00014312,0.00014524,0.00015513,0.00006249,-0.00027196,-0.00118821, -0.00013039,0.00022320,-0.00002207,-0.00010776,0.00054852,0.00436244,0 .00019019,0.00405974,-0.04078158,0.00199519,-0.00000137,0.00439708,0.0 0009137,0.00002698,0.00716743,0.00000154,0.00002853,-0.00009574,0.0000 1783,-0.00007226,-0.00388524,-0.00001085,-0.00457525,0.02689942,0.0035 2522,-0.00009157,-0.00106754,0.00112490,-0.00003802,-0.00120836,-0.000 15473,0.00003434,0.00021834,-0.00006415,0.00000403,-0.00006333,0.01665 730,-0.00027115,0.01245245,-0.11773701,0.00201198,-0.12397104,-0.02852 032,0.00047555,-0.01047472,0.00032535,0.00000707,-0.00527227,-0.001346 44,0.00004016,-0.00055331,0.00020258,-0.00000823,0.00109158,0.12532517 ,-0.00212703,0.12764049,0.00211654,-0.00010119,-0.02950442,-0.00366764 ,0.00010879,-0.00119036,-0.00061908,0.00013495,-0.00207380,0.00018651, -0.00006919,-0.00006757,-0.06022989,0.00048201,-0.00737970,0.00577996, 0.00007710,0.02803840,-0.00445154,0.00021229,0.00267921,-0.00119668,0. 00001887,0.00002003,0.00010324,-0.00001839,0.00001449,0.00017951,-0.00 001511,0.00129578,0.00095371,-0.00009765,-0.00040837,0.06009559,0.0000 3023,0.00354923,0.00050164,0.00035996,0.00689685,0.00011941,-0.0001911 8,0.00067888,0.00000853,-0.00002182,-0.00001484,-0.00009387,0.00052702 ,-0.03891627,-0.00088280,-0.00010273,0.00454373,-0.00052311,0.00020740 ,0.00700262,-0.00008383,0.00001842,-0.00096939,0.00003132,-0.00001063, -0.00082093,-0.00000465,-0.00001095,-0.00026051,-0.00003164,-0.0000914 9,-0.00384583,0.00001612,-0.00067026,0.02623767,0.00067623,-0.00004544 ,-0.00930937,-0.00202571,-0.00000760,0.00120218,0.00009157,0.00006101, -0.00042730,0.00005095,-0.00003989,-0.00003058,-0.00792833,-0.00082970 ,-0.34280273,-0.00198539,-0.00001366,-0.01064820,0.00268203,-0.0000749 8,0.00012817,0.00031673,-0.00000508,0.00066798,-0.00000554,0.00000261, -0.00005563,-0.00025935,0.00000662,-0.00050081,-0.00000914,0.00002030, 0.00076351,0.00844291,0.00091694,0.36032470,-0.25718357,0.00489667,0.1 2326892,0.00276674,-0.00005526,-0.00324098,0.00177610,-0.00002136,-0.0 0019424,0.00040560,0.00006383,0.00069670,-0.01894748,0.00033678,0.0165 5293,-0.00318323,0.00016772,-0.00382740,-0.00015554,-0.00001405,-0.000 91243,0.00162546,0.00011927,-0.00119895,0.00025808,-0.00002887,-0.0001 5208,-0.00000315,-0.00001684,0.00008477,-0.00083799,0.00005033,0.00090 162,0.00115423,-0.00008307,0.00006623,0.27207309,0.00467726,-0.0336370 5,-0.00267261,0.00049444,0.00278830,0.00052097,-0.00090937,-0.00359753 ,0.00017351,0.00071089,0.00026960,0.00002473,0.00049190,0.00375398,-0. 00039047,0.00022839,0.00720062,0.00009338,-0.00000659,-0.00125256,0.00 004158,-0.00004627,0.00509140,0.00008475,-0.00001333,0.00115157,-0.000 03372,-0.00001420,-0.00083786,-0.00000343,0.00002562,-0.00010727,-0.00 002719,-0.00009420,-0.00403810,0.00000960,-0.00522287,0.02341770,0.123 48468,-0.00250482,-0.13764646,0.02742268,-0.00058160,-0.01154030,0.001 03128,-0.00045248,0.00218277,-0.00080145,0.00039982,-0.00107709,-0.013 61289,0.00023873,0.01333526,-0.00324988,0.00002606,-0.00103348,-0.0008 0867,0.00000862,-0.00031520,-0.00213416,0.00003750,-0.00517138,0.00117 785,-0.00002946,-0.00044004,0.00006610,0.00000815,0.00005276,-0.000686 05,0.00002818,0.00045034,0.00032323,0.00001350,0.00073422,-0.13225617, 0.00270551,0.14081081,-0.00611750,0.00094040,-0.00047408,0.00648922,0. 01127719,-0.03003922,-0.06045962,-0.01054044,0.02914201,-0.00149619,-0 .01273676,0.02370998,0.00067936,-0.00073546,-0.00133613,0.00005639,0.0 0023461,0.00028509,-0.00050099,-0.00025942,0.00009422,0.00201492,-0.00 038233,-0.00163298,-0.00074620,0.00032673,0.00165979,0.00002505,-0.000 07734,0.00003623,-0.00003283,0.00002123,0.00015139,-0.00041286,-0.0000 7407,-0.00010972,0.00010510,0.00018885,0.00014572,0.06197374,-0.000691 30,0.00045833,-0.00054467,0.00247821,0.00033198,-0.00192220,-0.0137271 7,-0.11290899,0.12146949,0.00043583,0.01113494,-0.02172398,-0.00059001 ,0.00028033,-0.00029637,0.00015444,0.00009746,-0.00041217,0.00013375,- 0.00013360,0.00025396,-0.00069876,0.00006059,-0.00016343,0.00033582,0. 00046105,-0.00017312,-0.00005635,-0.00003231,-0.00002612,-0.00001042,- 0.00000133,-0.00002261,-0.00006663,-0.00008197,-0.00004254,-0.00009327 ,-0.00008163,0.00019284,0.01565673,0.11251743,-0.00257849,0.00077703,- 0.00020358,-0.00312147,0.00308094,-0.01556979,0.03647572,0.12237773,-0 .34308004,0.00078911,0.00736764,-0.01536959,0.00100810,-0.00046939,-0. 00055010,-0.00018448,-0.00005918,0.00048986,0.00003110,-0.00069272,-0. 00104932,0.00224374,-0.00011896,0.00393827,-0.00022762,0.00049495,0.00 001559,0.00018029,0.00003405,0.00014366,-0.00001381,0.00019387,0.00000 334,-0.00015378,-0.00001115,-0.00001639,0.00004155,0.00017501,0.000170 37,-0.03446472,-0.13168016,0.36419220,0.00102064,-0.00056771,0.0016215 5,-0.01564640,-0.02338718,-0.00536066,-0.09654428,-0.11686450,-0.00598 211,0.01217510,0.02557368,0.00039760,-0.00143774,0.00122500,0.00006192 ,0.00026825,-0.00026141,-0.00049817,-0.00030738,0.00169930,-0.00000979 ,-0.00027127,-0.00071313,-0.00161417,-0.00018350,-0.00086784,0.0003087 0,-0.00006760,0.00008703,-0.00003743,0.00002475,-0.00023894,0.00001750 ,0.00000838,0.00011317,-0.00000346,0.00014658,-0.00051051,-0.00010228, -0.00157758,-0.00326085,-0.00002524,0.10239204,0.00107397,0.00005060,0 .00031006,-0.00461612,0.00897548,-0.00331377,-0.10469097,-0.34721438,- 0.02482231,-0.00715586,-0.01823451,-0.00058276,-0.00018951,0.00016630, 0.00014139,0.00033678,0.00004886,0.00013033,0.00011927,0.00004625,-0.0 0020238,0.00097636,-0.00008788,0.00077874,-0.00007875,-0.00003966,-0.0 0005159,0.00009359,0.00004517,0.00006052,-0.00000234,-0.00013479,-0.00 000345,0.00009861,0.00003885,0.00004180,-0.00009902,-0.00012117,-0.000 09055,-0.00383991,-0.01210228,-0.00146966,0.11797388,0.36856317,-0.001 63494,-0.00008830,0.00007372,-0.00811844,-0.01330908,-0.00208163,-0.00 723988,-0.03159628,-0.06247406,-0.00862251,-0.01922003,-0.00103704,0.0 0059627,0.00107612,-0.00022673,-0.00051647,-0.00016702,0.00084821,-0.0 0071775,0.00031226,-0.00124752,0.00188363,-0.00060924,0.00008763,0.000 14889,0.00008647,-0.00002512,-0.00000461,0.00011026,-0.00001696,0.0000 3384,-0.00008180,-0.00000948,-0.00003603,0.00002360,-0.00002976,0.0001 6954,-0.00070163,-0.00051258,0.01283242,0.03509107,0.00688551,0.011226 04,0.02907360,0.05976582\\0.00001010,0.00002093,-0.00000337,-0.0000375 6,-0.00006128,0.00002911,0.00003102,0.00001656,0.00000426,0.00003340,0 .00001988,0.00002846,-0.00002910,0.00000280,0.00000494,-0.00000099,-0. 00001401,0.00000249,-0.00002464,-0.00005320,-0.00003753,0.00004448,0.0 0005221,-0.00000316,-0.00000269,0.00000388,-0.00000129,-0.00000382,0.0 0000799,-0.00000873,-0.00000544,0.00002057,0.00000625,-0.00000131,0.00 000591,0.00000216,-0.00000782,-0.00000221,0.00001006,-0.00002331,-0.00 000420,-0.00002015,0.00001767,-0.00001582,-0.00001350\\\@ The archive entry for this job was punched. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 24 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 31.9 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 13:14:39 2026.