Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225172/Gau-2195025.inp" -scrdir="/scratch/webmo-1704971/225172/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2195026. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ---------------------------- C3H7ON dimethyl formamide Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 6 B7 2 A6 3 D5 0 H 6 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.45216 B2 1.35911 B3 1.21615 B4 1.10484 B5 1.44863 B6 1.0947 B7 1.0947 B8 1.09014 B9 1.09433 B10 1.08743 B11 1.09433 A1 120.48906 A2 125.75219 A3 122.1589 A4 121.68383 A5 110.95696 A6 110.95696 A7 109.67445 A8 110.51581 A9 108.41892 A10 110.51581 D1 0. D2 180. D3 180. D4 119.76232 D5 -119.76232 D6 0. D7 -119.88888 D8 0. D9 119.88888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 estimate D2E/DX2 ! ! R2 R(1,10) 1.0943 estimate D2E/DX2 ! ! R3 R(1,11) 1.0874 estimate D2E/DX2 ! ! R4 R(1,12) 1.0943 estimate D2E/DX2 ! ! R5 R(2,3) 1.3591 estimate D2E/DX2 ! ! R6 R(2,6) 1.4486 estimate D2E/DX2 ! ! R7 R(3,4) 1.2162 estimate D2E/DX2 ! ! R8 R(3,5) 1.1048 estimate D2E/DX2 ! ! R9 R(6,7) 1.0947 estimate D2E/DX2 ! ! R10 R(6,8) 1.0947 estimate D2E/DX2 ! ! R11 R(6,9) 1.0901 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.5158 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.4189 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.5158 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.3945 estimate D2E/DX2 ! ! A5 A(10,1,12) 108.5846 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.3945 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4891 estimate D2E/DX2 ! ! A8 A(1,2,6) 117.8271 estimate D2E/DX2 ! ! A9 A(3,2,6) 121.6838 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.7522 estimate D2E/DX2 ! ! A11 A(2,3,5) 112.0889 estimate D2E/DX2 ! ! A12 A(4,3,5) 122.1589 estimate D2E/DX2 ! ! A13 A(2,6,7) 110.957 estimate D2E/DX2 ! ! A14 A(2,6,8) 110.957 estimate D2E/DX2 ! ! A15 A(2,6,9) 109.6744 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.3223 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.4264 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4264 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -119.8889 estimate D2E/DX2 ! ! D2 D(10,1,2,6) 60.1111 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 119.8889 estimate D2E/DX2 ! ! D6 D(12,1,2,6) -60.1111 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -180.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,6,7) -60.2377 estimate D2E/DX2 ! ! D12 D(1,2,6,8) 60.2377 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,2,6,7) 119.7623 estimate D2E/DX2 ! ! D15 D(3,2,6,8) -119.7623 estimate D2E/DX2 ! ! D16 D(3,2,6,9) 0.0 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= 55 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 7 0 0.000000 0.000000 1.452160 3 6 0 1.171184 0.000000 2.141739 4 8 0 2.284267 0.000000 1.651768 5 1 0 1.009783 -0.000000 3.234727 6 6 0 -1.281115 -0.000000 2.128390 7 1 0 -1.864263 0.887439 1.862379 8 1 0 -1.864263 -0.887439 1.862379 9 1 0 -1.126521 -0.000000 3.207512 10 1 0 -0.510740 0.888603 -0.383526 11 1 0 1.031723 0.000000 -0.343587 12 1 0 -0.510740 -0.888603 -0.383526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452160 0.000000 3 C 2.441049 1.359114 0.000000 4 O 2.818903 2.292972 1.216152 0.000000 5 H 3.388675 2.048709 1.104841 2.032257 0.000000 6 C 2.484210 1.448634 2.452335 3.597098 2.544050 7 H 2.780554 2.105066 3.174828 4.247612 3.306210 8 H 2.780554 2.105066 3.174828 4.247612 3.306210 9 H 3.399586 2.085740 2.532848 3.748842 2.136477 10 H 1.094332 2.102430 3.161558 3.569888 4.024097 11 H 1.087430 2.071028 2.489236 2.355909 3.578381 12 H 1.094332 2.102430 3.161558 3.569888 4.024097 6 7 8 9 10 6 C 0.000000 7 H 1.094701 0.000000 8 H 1.094701 1.774877 0.000000 9 H 1.090139 1.772341 1.772341 0.000000 10 H 2.773592 2.622235 3.167087 3.750248 0.000000 11 H 3.385245 3.747074 3.747074 4.155517 1.780562 12 H 2.773592 3.167087 2.622235 3.750248 1.777206 11 12 11 H 0.000000 12 H 1.780562 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893262 -1.194716 0.000000 2 7 0 0.221379 -0.263940 0.000000 3 6 0 -0.000000 1.077024 -0.000000 4 8 0 -1.089531 1.617346 -0.000000 5 1 0 0.942401 1.653698 -0.000000 6 6 0 1.561579 -0.813854 0.000000 7 1 0 1.731171 -1.431966 0.887439 8 1 0 1.731171 -1.431966 -0.887439 9 1 0 2.290797 -0.003518 0.000000 10 1 0 -0.860283 -1.832572 0.888603 11 1 0 -1.818283 -0.623018 -0.000000 12 1 0 -0.860283 -1.832572 -0.888603 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9165494 4.1919560 2.9575085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868643661 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 177 RedAO= T EigKep= 3.50D-04 NBF= 122 55 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 122 55 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -248.595278510 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0040 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09193 -14.35514 -10.26776 -10.21973 -10.20632 Alpha occ. eigenvalues -- -1.04192 -0.95061 -0.74312 -0.71275 -0.57864 Alpha occ. eigenvalues -- -0.52615 -0.48929 -0.47674 -0.42257 -0.42002 Alpha occ. eigenvalues -- -0.41347 -0.39719 -0.38582 -0.26492 -0.25545 Alpha virt. eigenvalues -- -0.00579 0.00265 0.01946 0.02794 0.04263 Alpha virt. eigenvalues -- 0.04489 0.05415 0.06919 0.07263 0.08078 Alpha virt. eigenvalues -- 0.10061 0.11382 0.11505 0.12986 0.14713 Alpha virt. eigenvalues -- 0.16687 0.17030 0.18553 0.20018 0.20703 Alpha virt. eigenvalues -- 0.20837 0.21923 0.24327 0.25233 0.26084 Alpha virt. eigenvalues -- 0.27420 0.27534 0.29318 0.31439 0.36137 Alpha virt. eigenvalues -- 0.37091 0.38762 0.40277 0.44072 0.45083 Alpha virt. eigenvalues -- 0.47566 0.49162 0.50125 0.53205 0.54859 Alpha virt. eigenvalues -- 0.54907 0.57338 0.60323 0.60992 0.61320 Alpha virt. eigenvalues -- 0.64593 0.67318 0.67506 0.67878 0.71281 Alpha virt. eigenvalues -- 0.75057 0.78884 0.79538 0.82646 0.86934 Alpha virt. eigenvalues -- 0.88714 0.93377 0.96606 1.01341 1.04862 Alpha virt. eigenvalues -- 1.07147 1.09622 1.09887 1.13082 1.13823 Alpha virt. eigenvalues -- 1.14348 1.18702 1.22157 1.22955 1.28443 Alpha virt. eigenvalues -- 1.30505 1.35163 1.36033 1.41038 1.43628 Alpha virt. eigenvalues -- 1.44657 1.45914 1.58182 1.61752 1.63822 Alpha virt. eigenvalues -- 1.71150 1.72490 1.77994 1.82609 1.83800 Alpha virt. eigenvalues -- 1.84273 1.90078 1.90314 1.92097 1.95784 Alpha virt. eigenvalues -- 2.01297 2.15000 2.15271 2.16998 2.19016 Alpha virt. eigenvalues -- 2.25258 2.32010 2.32864 2.33565 2.36096 Alpha virt. eigenvalues -- 2.37524 2.42841 2.47118 2.57414 2.59624 Alpha virt. eigenvalues -- 2.62921 2.68743 2.69414 2.73086 2.82058 Alpha virt. eigenvalues -- 2.82379 2.83480 2.99191 3.08654 3.10884 Alpha virt. eigenvalues -- 3.14716 3.24302 3.27976 3.31052 3.32463 Alpha virt. eigenvalues -- 3.34003 3.41626 3.42959 3.49423 3.50998 Alpha virt. eigenvalues -- 3.57299 3.62158 3.67731 3.75981 3.78144 Alpha virt. eigenvalues -- 3.83830 3.92019 3.99978 4.15499 4.22725 Alpha virt. eigenvalues -- 4.22878 4.26239 5.01090 5.03739 5.04868 Alpha virt. eigenvalues -- 5.09584 5.11956 5.19565 5.35121 5.47047 Alpha virt. eigenvalues -- 5.83414 6.06524 6.82314 6.87660 7.03931 Alpha virt. eigenvalues -- 7.24261 7.25754 23.97597 24.06976 24.09493 Alpha virt. eigenvalues -- 35.49846 50.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904788 0.258951 -0.046360 -0.008878 0.013077 -0.056455 2 N 0.258951 6.481382 0.378369 -0.059358 -0.125236 0.311256 3 C -0.046360 0.378369 4.697638 0.380992 0.439498 -0.096219 4 O -0.008878 -0.059358 0.380992 8.200916 -0.048644 0.016521 5 H 0.013077 -0.125236 0.439498 -0.048644 0.642269 -0.002674 6 C -0.056455 0.311256 -0.096219 0.016521 -0.002674 4.894373 7 H 0.001148 -0.045251 -0.002212 0.000710 0.000131 0.410268 8 H 0.001148 -0.045251 -0.002212 0.000710 0.000131 0.410268 9 H 0.006523 -0.056340 0.008699 0.001170 0.014246 0.404307 10 H 0.408465 -0.045565 -0.000121 0.001364 -0.000205 0.000062 11 H 0.415865 -0.035249 -0.001860 0.006980 0.001124 0.002851 12 H 0.408465 -0.045565 -0.000121 0.001364 -0.000205 0.000062 7 8 9 10 11 12 1 C 0.001148 0.001148 0.006523 0.408465 0.415865 0.408465 2 N -0.045251 -0.045251 -0.056340 -0.045565 -0.035249 -0.045565 3 C -0.002212 -0.002212 0.008699 -0.000121 -0.001860 -0.000121 4 O 0.000710 0.000710 0.001170 0.001364 0.006980 0.001364 5 H 0.000131 0.000131 0.014246 -0.000205 0.001124 -0.000205 6 C 0.410268 0.410268 0.404307 0.000062 0.002851 0.000062 7 H 0.586871 -0.054634 -0.025461 0.009311 -0.000034 -0.003823 8 H -0.054634 0.586871 -0.025461 -0.003823 -0.000034 0.009311 9 H -0.025461 -0.025461 0.558747 0.000021 -0.000316 0.000021 10 H 0.009311 -0.003823 0.000021 0.587597 -0.022715 -0.049097 11 H -0.000034 -0.000034 -0.000316 -0.022715 0.488357 -0.022715 12 H -0.003823 0.009311 0.000021 -0.049097 -0.022715 0.587597 Mulliken charges: 1 1 C -0.306737 2 N 0.027855 3 C 0.243910 4 O -0.493848 5 H 0.066487 6 C -0.294621 7 H 0.122977 8 H 0.122977 9 H 0.113845 10 H 0.114705 11 H 0.167746 12 H 0.114705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090418 2 N 0.027855 3 C 0.310397 4 O -0.493848 6 C 0.065177 Electronic spatial extent (au): = 444.2821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8063 Y= -3.1040 Z= -0.0000 Tot= 4.1846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4225 YY= -34.3447 ZZ= -31.4022 XY= 4.7330 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9673 YY= -1.9549 ZZ= 0.9876 XY= 4.7330 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8913 YYY= -6.7844 ZZZ= -0.0000 XYY= 7.8915 XXY= -4.4806 XXZ= -0.0000 XZZ= -0.5610 YZZ= -0.4444 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.6998 YYYY= -307.6574 ZZZZ= -45.6637 XXXY= 38.9286 XXXZ= -0.0000 YYYX= 47.9105 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -96.1559 XXZZ= -50.3001 YYZZ= -53.1655 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 10.1556 N-N= 1.815868643661D+02 E-N=-9.434886231355D+02 KE= 2.475951297634D+02 Symmetry A' KE= 2.363586329490D+02 Symmetry A" KE= 1.123649681442D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009662 -0.000000000 0.000102573 2 7 -0.000020331 -0.000000000 0.000007929 3 6 0.000134311 0.000000000 0.000024580 4 8 -0.000048842 -0.000000000 0.000026826 5 1 -0.000014396 -0.000000000 -0.000009820 6 6 0.000123227 0.000000000 0.000034871 7 1 -0.000065662 -0.000101074 -0.000036284 8 1 -0.000065662 0.000101074 -0.000036284 9 1 0.000023026 0.000000000 0.000008029 10 1 -0.000038060 -0.000156043 -0.000067102 11 1 0.000000788 -0.000000000 0.000011785 12 1 -0.000038061 0.000156043 -0.000067102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156043 RMS 0.000062930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181379 RMS 0.000054282 Search for a local minimum. Step number 1 out of a maximum of 55 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 --- 0.01002 0.01048 0.01342 0.02233 0.02233 Eigenvalues --- 0.07415 0.07497 0.07563 0.07701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.25000 0.25000 0.33152 Eigenvalues --- 0.34275 0.34275 0.34317 0.34317 0.34797 Eigenvalues --- 0.35111 0.37963 0.38424 0.53127 0.97109 RFO step: Lambda=-8.75444178D-07 EMin= 1.00180228D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042342 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.52D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74418 0.00002 0.00000 0.00005 0.00005 2.74424 R2 2.06799 -0.00009 0.00000 -0.00025 -0.00025 2.06774 R3 2.05494 -0.00000 0.00000 -0.00001 -0.00001 2.05494 R4 2.06799 -0.00009 0.00000 -0.00025 -0.00025 2.06774 R5 2.56835 0.00008 0.00000 0.00015 0.00015 2.56851 R6 2.73752 -0.00003 0.00000 -0.00007 -0.00007 2.73745 R7 2.29819 -0.00006 0.00000 -0.00006 -0.00006 2.29814 R8 2.08785 -0.00001 0.00000 -0.00002 -0.00002 2.08782 R9 2.06869 -0.00004 0.00000 -0.00011 -0.00011 2.06858 R10 2.06869 -0.00004 0.00000 -0.00011 -0.00011 2.06858 R11 2.06007 0.00001 0.00000 0.00003 0.00003 2.06010 A1 1.92886 0.00012 0.00000 0.00063 0.00063 1.92950 A2 1.89227 -0.00003 0.00000 -0.00003 -0.00003 1.89224 A3 1.92886 0.00012 0.00000 0.00063 0.00063 1.92950 A4 1.90929 -0.00001 0.00000 0.00012 0.00012 1.90941 A5 1.89516 -0.00018 0.00000 -0.00147 -0.00147 1.89369 A6 1.90929 -0.00001 0.00000 0.00012 0.00012 1.90941 A7 2.10293 0.00004 0.00000 0.00017 0.00017 2.10310 A8 2.05647 -0.00003 0.00000 -0.00014 -0.00014 2.05633 A9 2.12378 -0.00001 0.00000 -0.00003 -0.00003 2.12376 A10 2.19479 0.00002 0.00000 0.00009 0.00009 2.19488 A11 1.95632 -0.00003 0.00000 -0.00015 -0.00015 1.95617 A12 2.13208 0.00001 0.00000 0.00006 0.00006 2.13214 A13 1.93656 0.00006 0.00000 0.00027 0.00027 1.93684 A14 1.93656 0.00006 0.00000 0.00027 0.00027 1.93684 A15 1.91418 -0.00003 0.00000 0.00004 0.00004 1.91422 A16 1.89058 -0.00013 0.00000 -0.00120 -0.00120 1.88938 A17 1.89240 0.00002 0.00000 0.00030 0.00030 1.89270 A18 1.89240 0.00002 0.00000 0.00030 0.00030 1.89270 D1 -2.09246 -0.00004 0.00000 -0.00051 -0.00051 -2.09296 D2 1.04914 -0.00004 0.00000 -0.00051 -0.00051 1.04863 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.09246 0.00004 0.00000 0.00051 0.00051 2.09296 D6 -1.04914 0.00004 0.00000 0.00051 0.00051 -1.04863 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 -1.05135 0.00004 0.00000 0.00057 0.00057 -1.05077 D12 1.05135 -0.00004 0.00000 -0.00057 -0.00057 1.05077 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.09025 0.00004 0.00000 0.00057 0.00057 2.09082 D15 -2.09025 -0.00004 0.00000 -0.00057 -0.00057 -2.09082 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-4.377456D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0943 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0943 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3591 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.4486 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2162 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.1048 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.5158 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 108.4189 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.5158 -DE/DX = 0.0001 ! ! A4 A(10,1,11) 109.3945 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.5846 -DE/DX = -0.0002 ! ! A6 A(11,1,12) 109.3945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4891 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.8271 -DE/DX = 0.0 ! ! A9 A(3,2,6) 121.6838 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7522 -DE/DX = 0.0 ! ! A11 A(2,3,5) 112.0889 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.1589 -DE/DX = 0.0 ! ! A13 A(2,6,7) 110.957 -DE/DX = 0.0001 ! ! A14 A(2,6,8) 110.957 -DE/DX = 0.0001 ! ! A15 A(2,6,9) 109.6744 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3223 -DE/DX = -0.0001 ! ! A17 A(7,6,9) 108.4264 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4264 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -119.8889 -DE/DX = 0.0 ! ! D2 D(10,1,2,6) 60.1111 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 119.8889 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -60.1111 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -60.2377 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) 60.2377 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) 119.7623 -DE/DX = 0.0 ! ! D15 D(3,2,6,8) -119.7623 -DE/DX = 0.0 ! ! D16 D(3,2,6,9) 0.0 -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 7 0 0.000000 -0.000000 1.452160 3 6 0 1.171184 -0.000000 2.141739 4 8 0 2.284267 0.000000 1.651768 5 1 0 1.009783 -0.000000 3.234727 6 6 0 -1.281115 -0.000000 2.128390 7 1 0 -1.864263 0.887439 1.862379 8 1 0 -1.864263 -0.887439 1.862379 9 1 0 -1.126521 -0.000000 3.207512 10 1 0 -0.510740 0.888603 -0.383526 11 1 0 1.031723 0.000000 -0.343587 12 1 0 -0.510740 -0.888603 -0.383526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452160 0.000000 3 C 2.441049 1.359114 0.000000 4 O 2.818903 2.292972 1.216152 0.000000 5 H 3.388675 2.048709 1.104841 2.032257 0.000000 6 C 2.484210 1.448634 2.452335 3.597098 2.544050 7 H 2.780554 2.105066 3.174828 4.247612 3.306210 8 H 2.780554 2.105066 3.174828 4.247612 3.306210 9 H 3.399586 2.085740 2.532848 3.748842 2.136477 10 H 1.094332 2.102430 3.161558 3.569888 4.024097 11 H 1.087430 2.071028 2.489236 2.355909 3.578381 12 H 1.094332 2.102430 3.161558 3.569888 4.024097 6 7 8 9 10 6 C 0.000000 7 H 1.094701 0.000000 8 H 1.094701 1.774877 0.000000 9 H 1.090139 1.772341 1.772341 0.000000 10 H 2.773592 2.622235 3.167087 3.750248 0.000000 11 H 3.385245 3.747074 3.747074 4.155517 1.780562 12 H 2.773592 3.167087 2.622235 3.750248 1.777206 11 12 11 H 0.000000 12 H 1.780562 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452157 -0.341327 0.000000 2 7 0 -0.000000 -0.344489 0.000000 3 6 0 0.692128 0.825191 -0.000000 4 8 0 0.204581 1.939338 -0.000000 5 1 0 1.784762 0.661410 -0.000000 6 6 0 0.673439 -1.627073 0.000000 7 1 0 0.406159 -2.209641 0.887439 8 1 0 0.406159 -2.209641 -0.887439 9 1 0 1.752895 -1.474829 0.000000 10 1 0 -1.836794 -0.851231 0.888603 11 1 0 -1.793496 0.691141 -0.000000 12 1 0 -1.836794 -0.851231 -0.888603 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9165494 4.1919560 2.9575085 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 N,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,3,B4,4,A3,2,D2,0 C,2,B5,3,A4,4,D3,0 H,6,B6,2,A5,3,D4,0 H,6,B7,2,A6,3,D5,0 H,6,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.4521601 B2=1.35911436 B3=1.21615172 B4=1.10484076 B5=1.44863436 B6=1.09470142 B7=1.09470142 B8=1.09013946 B9=1.09433198 B10=1.08742984 B11=1.09433198 A1=120.4890608 A2=125.7521895 A3=122.1589046 A4=121.6838318 A5=110.95695975 A6=110.95695975 A7=109.6744476 A8=110.51581134 A9=108.4189152 A10=110.51581134 D1=0. D2=180. D3=180. D4=119.76232232 D5=-119.76232232 D6=0. D7=-119.88887812 D8=0. D9=119.88887812 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H7N1O1\ESSELMAN\16-Fe b-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H7ON dimethyl formamide C s\\0,1\C,0.,0.0000000021,0.\N,0.,-0.0000000155,1.452160099\C,1.1711842 399,-0.000000002,2.141739178\O,2.284267054,0.0000000247,1.6517681146\H ,1.0097828011,-0.0000000183,3.2347271348\C,-1.2811146013,-0.0000000476 ,2.1283899975\H,-1.8642631114,0.8874385172,1.8623790866\H,-1.864263078 3,-0.8874386277,1.8623790651\H,-1.1265207365,-0.0000000578,3.207512221 7\H,-0.5107398494,0.8886028994,-0.3835259782\H,1.0317227185,0.00000002 55,-0.3435868063\H,-0.5107398162,-0.8886029049,-0.3835259997\\Version= ES64L-G16RevC.01\State=1-A'\HF=-248.5952785\RMSD=3.687e-09\RMSF=6.293e -05\Dipole=-1.645057,0.,0.0647144\Quadrupole=-4.0233169,0.734245,3.289 0719,0.,-0.4413189,0.\PG=CS [SG(C3H3N1O1),X(H4)]\\@ The archive entry for this job was punched. ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 47.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 09:12:30 2025. 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-1704971/225172/Gau-2195026.chk" ---------------------------- C3H7ON dimethyl formamide Cs ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000021,0. N,0,0.,-0.0000000155,1.452160099 C,0,1.1711842399,-0.000000002,2.141739178 O,0,2.284267054,0.0000000247,1.6517681146 H,0,1.0097828011,-0.0000000183,3.2347271348 C,0,-1.2811146013,-0.0000000476,2.1283899975 H,0,-1.8642631114,0.8874385172,1.8623790866 H,0,-1.8642630783,-0.8874386277,1.8623790651 H,0,-1.1265207365,-0.0000000578,3.2075122217 H,0,-0.5107398494,0.8886028994,-0.3835259782 H,0,1.0317227185,0.0000000255,-0.3435868063 H,0,-0.5107398162,-0.8886029049,-0.3835259997 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3591 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.2162 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1048 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.5158 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 108.4189 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.5158 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 109.3945 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.5846 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 109.3945 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4891 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.8271 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 121.6838 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.7522 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 112.0889 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 122.1589 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 110.957 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 110.957 calculate D2E/DX2 analytically ! ! A15 A(2,6,9) 109.6744 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.3223 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.4264 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4264 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -119.8889 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,6) 60.1111 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 119.8889 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) -60.1111 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) -60.2377 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) 60.2377 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,7) 119.7623 calculate D2E/DX2 analytically ! ! D15 D(3,2,6,8) -119.7623 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,9) 0.0 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 7 0 -0.000000 -0.000000 1.452160 3 6 0 1.171184 -0.000000 2.141739 4 8 0 2.284267 0.000000 1.651768 5 1 0 1.009783 -0.000000 3.234727 6 6 0 -1.281115 -0.000000 2.128390 7 1 0 -1.864263 0.887439 1.862379 8 1 0 -1.864263 -0.887439 1.862379 9 1 0 -1.126521 -0.000000 3.207512 10 1 0 -0.510740 0.888603 -0.383526 11 1 0 1.031723 0.000000 -0.343587 12 1 0 -0.510740 -0.888603 -0.383526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452160 0.000000 3 C 2.441049 1.359114 0.000000 4 O 2.818903 2.292972 1.216152 0.000000 5 H 3.388675 2.048709 1.104841 2.032257 0.000000 6 C 2.484210 1.448634 2.452335 3.597098 2.544050 7 H 2.780554 2.105066 3.174828 4.247612 3.306210 8 H 2.780554 2.105066 3.174828 4.247612 3.306210 9 H 3.399586 2.085740 2.532848 3.748842 2.136477 10 H 1.094332 2.102430 3.161558 3.569888 4.024097 11 H 1.087430 2.071028 2.489236 2.355909 3.578381 12 H 1.094332 2.102430 3.161558 3.569888 4.024097 6 7 8 9 10 6 C 0.000000 7 H 1.094701 0.000000 8 H 1.094701 1.774877 0.000000 9 H 1.090139 1.772341 1.772341 0.000000 10 H 2.773592 2.622235 3.167087 3.750248 0.000000 11 H 3.385245 3.747074 3.747074 4.155517 1.780562 12 H 2.773592 3.167087 2.622235 3.750248 1.777206 11 12 11 H 0.000000 12 H 1.780562 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452157 -0.341327 -0.000000 2 7 0 -0.000000 -0.344489 -0.000000 3 6 0 0.692128 0.825191 0.000000 4 8 0 0.204581 1.939338 0.000000 5 1 0 1.784762 0.661410 0.000000 6 6 0 0.673439 -1.627073 -0.000000 7 1 0 0.406159 -2.209641 0.887439 8 1 0 0.406159 -2.209641 -0.887439 9 1 0 1.752895 -1.474829 -0.000000 10 1 0 -1.836794 -0.851231 0.888603 11 1 0 -1.793496 0.691141 0.000000 12 1 0 -1.836794 -0.851231 -0.888603 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9165494 4.1919560 2.9575085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868643661 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 177 RedAO= T EigKep= 3.50D-04 NBF= 122 55 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 122 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225172/Gau-2195026.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.939728 -0.000000 0.000000 0.341923 Ang= 39.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') 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) = -248.595277764 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 177 NBasis= 177 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 177 NOA= 20 NOB= 20 NVA= 157 NVB= 157 **** Warning!!: The largest alpha MO coefficient is 0.16835171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 9.52D-15 3.03D-09 XBig12= 5.35D+01 4.63D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 9.52D-15 3.03D-09 XBig12= 1.75D+01 1.00D+00. 33 vectors produced by pass 2 Test12= 9.52D-15 3.03D-09 XBig12= 1.95D-01 8.62D-02. 33 vectors produced by pass 3 Test12= 9.52D-15 3.03D-09 XBig12= 1.24D-03 8.48D-03. 33 vectors produced by pass 4 Test12= 9.52D-15 3.03D-09 XBig12= 3.33D-06 2.86D-04. 21 vectors produced by pass 5 Test12= 9.52D-15 3.03D-09 XBig12= 4.58D-09 1.07D-05. 7 vectors produced by pass 6 Test12= 9.52D-15 3.03D-09 XBig12= 4.61D-12 3.58D-07. 2 vectors produced by pass 7 Test12= 9.52D-15 3.03D-09 XBig12= 3.84D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 195 with 33 vectors. Isotropic polarizability for W= 0.000000 50.20 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09193 -14.35514 -10.26776 -10.21973 -10.20632 Alpha occ. eigenvalues -- -1.04192 -0.95061 -0.74312 -0.71275 -0.57864 Alpha occ. eigenvalues -- -0.52615 -0.48929 -0.47674 -0.42257 -0.42002 Alpha occ. eigenvalues -- -0.41347 -0.39719 -0.38582 -0.26492 -0.25545 Alpha virt. eigenvalues -- -0.00579 0.00264 0.01946 0.02794 0.04263 Alpha virt. eigenvalues -- 0.04489 0.05414 0.06920 0.07263 0.08077 Alpha virt. eigenvalues -- 0.10060 0.11382 0.11505 0.12984 0.14713 Alpha virt. eigenvalues -- 0.16687 0.17030 0.18552 0.20019 0.20703 Alpha virt. eigenvalues -- 0.20837 0.21923 0.24326 0.25234 0.26084 Alpha virt. eigenvalues -- 0.27420 0.27534 0.29318 0.31439 0.36137 Alpha virt. eigenvalues -- 0.37091 0.38762 0.40276 0.44071 0.45083 Alpha virt. eigenvalues -- 0.47566 0.49162 0.50125 0.53205 0.54859 Alpha virt. eigenvalues -- 0.54907 0.57338 0.60323 0.60991 0.61320 Alpha virt. eigenvalues -- 0.64593 0.67318 0.67506 0.67877 0.71281 Alpha virt. eigenvalues -- 0.75057 0.78884 0.79538 0.82646 0.86933 Alpha virt. eigenvalues -- 0.88715 0.93378 0.96606 1.01341 1.04862 Alpha virt. eigenvalues -- 1.07147 1.09622 1.09887 1.13082 1.13823 Alpha virt. eigenvalues -- 1.14348 1.18701 1.22158 1.22955 1.28443 Alpha virt. eigenvalues -- 1.30505 1.35163 1.36033 1.41038 1.43628 Alpha virt. eigenvalues -- 1.44657 1.45914 1.58182 1.61752 1.63822 Alpha virt. eigenvalues -- 1.71150 1.72490 1.77994 1.82609 1.83800 Alpha virt. eigenvalues -- 1.84273 1.90078 1.90314 1.92097 1.95784 Alpha virt. eigenvalues -- 2.01297 2.15000 2.15271 2.16998 2.19016 Alpha virt. eigenvalues -- 2.25258 2.32010 2.32864 2.33565 2.36096 Alpha virt. eigenvalues -- 2.37524 2.42841 2.47118 2.57414 2.59624 Alpha virt. eigenvalues -- 2.62921 2.68743 2.69414 2.73086 2.82058 Alpha virt. eigenvalues -- 2.82379 2.83480 2.99191 3.08654 3.10884 Alpha virt. eigenvalues -- 3.14716 3.24302 3.27976 3.31052 3.32463 Alpha virt. eigenvalues -- 3.34003 3.41626 3.42959 3.49423 3.50997 Alpha virt. eigenvalues -- 3.57299 3.62158 3.67731 3.75982 3.78144 Alpha virt. eigenvalues -- 3.83830 3.92019 3.99978 4.15499 4.22725 Alpha virt. eigenvalues -- 4.22878 4.26239 5.01090 5.03739 5.04868 Alpha virt. eigenvalues -- 5.09584 5.11956 5.19565 5.35121 5.47047 Alpha virt. eigenvalues -- 5.83414 6.06524 6.82314 6.87660 7.03931 Alpha virt. eigenvalues -- 7.24261 7.25754 23.97597 24.06976 24.09493 Alpha virt. eigenvalues -- 35.49846 50.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904801 0.258934 -0.046353 -0.008875 0.013077 -0.056463 2 N 0.258934 6.481344 0.378366 -0.059348 -0.125240 0.311264 3 C -0.046353 0.378366 4.697664 0.380981 0.439505 -0.096225 4 O -0.008875 -0.059348 0.380981 8.200923 -0.048646 0.016520 5 H 0.013077 -0.125240 0.439505 -0.048646 0.642264 -0.002673 6 C -0.056463 0.311264 -0.096225 0.016520 -0.002673 4.894395 7 H 0.001147 -0.045254 -0.002211 0.000710 0.000131 0.410270 8 H 0.001147 -0.045254 -0.002211 0.000710 0.000131 0.410270 9 H 0.006525 -0.056333 0.008699 0.001171 0.014247 0.404298 10 H 0.408464 -0.045560 -0.000122 0.001364 -0.000205 0.000063 11 H 0.415870 -0.035255 -0.001858 0.006980 0.001124 0.002850 12 H 0.408464 -0.045560 -0.000122 0.001364 -0.000205 0.000063 7 8 9 10 11 12 1 C 0.001147 0.001147 0.006525 0.408464 0.415870 0.408464 2 N -0.045254 -0.045254 -0.056333 -0.045560 -0.035255 -0.045560 3 C -0.002211 -0.002211 0.008699 -0.000122 -0.001858 -0.000122 4 O 0.000710 0.000710 0.001171 0.001364 0.006980 0.001364 5 H 0.000131 0.000131 0.014247 -0.000205 0.001124 -0.000205 6 C 0.410270 0.410270 0.404298 0.000063 0.002850 0.000063 7 H 0.586868 -0.054632 -0.025461 0.009310 -0.000034 -0.003823 8 H -0.054632 0.586868 -0.025461 -0.003823 -0.000034 0.009310 9 H -0.025461 -0.025461 0.558744 0.000021 -0.000316 0.000021 10 H 0.009310 -0.003823 0.000021 0.587599 -0.022715 -0.049097 11 H -0.000034 -0.000034 -0.000316 -0.022715 0.488354 -0.022715 12 H -0.003823 0.009310 0.000021 -0.049097 -0.022715 0.587599 Mulliken charges: 1 1 C -0.306738 2 N 0.027895 3 C 0.243886 4 O -0.493854 5 H 0.066489 6 C -0.294629 7 H 0.122979 8 H 0.122979 9 H 0.113845 10 H 0.114700 11 H 0.167748 12 H 0.114700 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090409 2 N 0.027895 3 C 0.310376 4 O -0.493854 6 C 0.065174 APT charges: 1 1 C 0.273180 2 N -0.724137 3 C 1.041211 4 O -0.830072 5 H -0.036561 6 C 0.348992 7 H -0.039526 8 H -0.039526 9 H 0.009627 10 H -0.029989 11 H 0.056790 12 H -0.029989 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.269992 2 N -0.724137 3 C 1.004650 4 O -0.830072 6 C 0.279567 Electronic spatial extent (au): = 444.2821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1554 Y= -4.1817 Z= -0.0000 Tot= 4.1846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9685 YY= -37.7986 ZZ= -31.4022 XY= -0.6150 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4213 YY= -5.4089 ZZ= 0.9876 XY= -0.6150 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9199 YYY= -17.0029 ZZZ= -0.0000 XYY= -0.8976 XXY= 1.4425 XXZ= -0.0000 XZZ= -0.7154 YZZ= 0.0200 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.3732 YYYY= -375.0103 ZZZZ= -45.6637 XXXY= -4.1981 XXXZ= 0.0000 YYYX= -10.7009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1429 XXZZ= -41.4829 YYZZ= -61.9828 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.3568 N-N= 1.815868643661D+02 E-N=-9.434886309288D+02 KE= 2.475951321925D+02 Symmetry A' KE= 2.363586302241D+02 Symmetry A" KE= 1.123650196841D+01 Exact polarizability: 51.519 1.443 61.795 -0.000 0.000 37.284 Approx polarizability: 67.101 1.380 88.913 0.000 0.000 53.095 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5358 -0.0007 -0.0004 0.0010 5.9123 11.4955 Low frequencies --- 112.9489 167.7670 230.8496 Diagonal vibrational polarizability: 4.7567979 9.3920016 5.6996418 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 -- 112.9477 167.7652 230.8490 Red. masses -- 1.4438 1.2114 1.4649 Frc consts -- 0.0109 0.0201 0.0460 IR Inten -- 0.2261 0.0923 1.1868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.05 2 7 -0.00 -0.00 0.14 0.00 -0.00 -0.09 -0.00 -0.00 -0.15 3 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.02 -0.00 -0.00 -0.06 4 8 -0.00 -0.00 -0.10 -0.00 -0.00 0.04 0.00 0.00 0.05 5 1 0.00 0.00 0.08 0.00 0.00 -0.04 -0.00 -0.00 -0.10 6 6 0.00 -0.00 -0.05 0.00 -0.00 0.07 0.00 0.00 0.06 7 1 -0.11 -0.17 -0.20 0.26 0.23 0.31 -0.45 -0.03 -0.09 8 1 0.11 0.17 -0.20 -0.26 -0.23 0.31 0.45 0.03 -0.09 9 1 0.00 0.00 0.12 0.00 -0.00 -0.29 0.00 0.00 0.62 10 1 -0.06 -0.44 -0.27 0.06 -0.34 -0.19 0.15 -0.13 0.04 11 1 0.00 0.00 0.48 0.00 0.00 0.39 -0.00 -0.00 0.26 12 1 0.06 0.44 -0.27 -0.06 0.34 -0.19 -0.15 0.13 0.04 4 5 6 A' A" A' Frequencies -- 320.2139 336.6160 394.5127 Red. masses -- 3.8775 2.3268 2.3801 Frc consts -- 0.2342 0.1553 0.2183 IR Inten -- 11.4266 16.9939 1.7104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.28 0.00 0.00 0.00 0.07 -0.13 0.13 -0.00 2 7 -0.13 0.05 -0.00 0.00 -0.00 -0.16 -0.11 -0.07 0.00 3 6 -0.03 0.01 0.00 -0.00 -0.00 0.24 -0.05 -0.11 -0.00 4 8 0.27 0.13 -0.00 -0.00 -0.00 -0.14 0.05 -0.08 0.00 5 1 -0.06 -0.21 0.00 -0.00 0.00 0.86 -0.06 -0.17 -0.00 6 6 0.00 0.12 -0.00 0.00 -0.00 -0.05 0.20 0.08 0.00 7 1 0.07 0.09 0.00 0.02 0.05 -0.01 0.42 -0.00 0.01 8 1 0.07 0.09 -0.00 -0.02 -0.05 -0.01 0.42 -0.00 -0.01 9 1 -0.02 0.23 -0.00 0.00 0.00 -0.10 0.15 0.45 -0.00 10 1 -0.00 -0.40 -0.00 0.18 0.01 0.16 -0.24 0.23 0.01 11 1 -0.44 -0.38 0.00 0.00 0.00 0.12 0.10 0.21 -0.00 12 1 -0.00 -0.40 0.00 -0.18 -0.01 0.16 -0.24 0.23 -0.01 7 8 9 A' A' A" Frequencies -- 658.2924 868.4521 1016.0066 Red. masses -- 5.1001 3.8966 1.6133 Frc consts -- 1.3022 1.7315 0.9812 IR Inten -- 7.0788 1.7697 0.1124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.00 0.34 -0.02 0.00 0.00 0.00 -0.01 2 7 0.01 -0.15 0.00 -0.08 -0.10 0.00 -0.00 0.00 0.05 3 6 -0.19 0.14 -0.00 -0.28 -0.11 0.00 -0.00 -0.00 -0.22 4 8 0.07 0.31 0.00 0.06 0.06 -0.00 -0.00 -0.00 0.06 5 1 -0.19 0.14 -0.00 -0.31 -0.27 0.00 -0.00 -0.00 0.96 6 6 0.14 -0.36 0.00 -0.09 0.13 -0.00 0.00 -0.00 0.01 7 1 0.12 -0.33 0.00 -0.06 0.11 0.00 0.02 -0.02 -0.01 8 1 0.12 -0.33 -0.00 -0.06 0.11 -0.00 -0.02 0.02 -0.01 9 1 0.14 -0.35 -0.00 -0.11 0.26 0.00 0.00 -0.00 -0.02 10 1 -0.22 0.17 0.01 0.18 0.10 0.01 0.09 0.02 0.03 11 1 0.23 0.12 -0.00 0.61 0.07 -0.00 -0.00 -0.00 0.03 12 1 -0.22 0.17 -0.01 0.18 0.10 -0.01 -0.09 -0.02 0.03 10 11 12 A' A' A" Frequencies -- 1080.4513 1095.4464 1129.6686 Red. masses -- 1.3924 1.7697 1.2233 Frc consts -- 0.9577 1.2512 0.9198 IR Inten -- 7.1272 117.9732 0.0764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.00 0.01 -0.10 -0.00 -0.00 0.00 0.10 2 7 0.06 -0.03 -0.00 -0.01 -0.09 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.14 0.09 -0.00 0.00 -0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 5 1 0.01 0.02 0.00 0.16 0.22 0.00 0.00 0.00 0.12 6 6 0.05 0.11 0.00 -0.14 0.01 -0.00 0.00 -0.00 -0.10 7 1 -0.30 0.19 -0.05 0.29 -0.12 0.05 -0.14 0.44 0.14 8 1 -0.30 0.19 0.05 0.29 -0.12 -0.05 0.14 -0.44 0.14 9 1 0.12 -0.42 0.00 -0.21 0.56 0.00 0.00 -0.00 0.21 10 1 -0.32 0.20 0.06 -0.22 0.14 0.04 -0.43 -0.06 -0.13 11 1 0.48 0.09 -0.00 0.40 0.04 -0.00 -0.00 -0.00 -0.20 12 1 -0.32 0.20 -0.06 -0.22 0.14 -0.04 0.43 0.06 -0.13 13 14 15 A" A' A' Frequencies -- 1176.9477 1273.4171 1410.4880 Red. masses -- 1.3681 4.3920 1.7346 Frc consts -- 1.1166 4.1962 2.0332 IR Inten -- 2.6610 32.9286 85.9999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 -0.17 0.12 0.00 0.09 0.05 0.00 2 7 0.00 -0.00 0.10 0.32 -0.27 0.00 -0.16 -0.11 -0.00 3 6 0.00 0.00 0.02 -0.12 -0.07 -0.00 0.05 0.03 -0.00 4 8 0.00 -0.00 -0.00 0.04 0.06 0.00 0.02 -0.02 -0.00 5 1 0.00 0.00 -0.09 -0.04 0.49 0.00 0.14 0.77 0.00 6 6 0.00 0.00 -0.10 -0.12 0.15 -0.00 0.07 0.05 0.00 7 1 -0.11 0.42 0.14 -0.01 0.10 0.02 -0.26 -0.05 -0.15 8 1 0.11 -0.42 0.14 -0.01 0.10 -0.02 -0.26 -0.05 0.15 9 1 0.00 -0.00 0.22 -0.13 0.26 -0.00 0.08 -0.10 -0.00 10 1 0.44 0.08 0.14 0.19 -0.26 -0.07 -0.07 -0.12 -0.15 11 1 0.00 0.00 0.22 -0.41 0.02 0.00 -0.21 -0.05 -0.00 12 1 -0.44 -0.08 0.14 0.19 -0.26 0.07 -0.07 -0.12 0.15 16 17 18 A' A' A' Frequencies -- 1429.5223 1440.6659 1469.1529 Red. masses -- 1.5965 1.1772 1.1934 Frc consts -- 1.9222 1.4396 1.5177 IR Inten -- 15.6016 5.8455 8.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.00 -0.10 -0.01 -0.00 -0.03 0.02 -0.00 2 7 0.05 0.11 -0.00 -0.04 0.05 0.00 -0.01 -0.02 0.00 3 6 -0.10 -0.04 -0.00 -0.02 -0.02 -0.00 0.05 -0.00 -0.00 4 8 0.06 -0.07 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.00 5 1 -0.01 0.65 0.00 0.03 0.39 0.00 0.02 -0.22 -0.00 6 6 0.01 -0.10 0.00 -0.00 -0.01 -0.00 0.06 -0.08 0.00 7 1 -0.08 0.19 0.14 0.06 -0.08 -0.03 -0.38 0.27 0.08 8 1 -0.08 0.19 -0.14 0.06 -0.08 0.03 -0.38 0.27 -0.08 9 1 -0.06 0.38 0.00 0.01 -0.08 0.00 -0.04 0.58 -0.00 10 1 -0.14 0.27 0.11 0.41 -0.15 0.12 0.04 -0.20 -0.09 11 1 -0.16 -0.11 0.00 0.58 0.22 0.00 0.22 0.10 0.00 12 1 -0.14 0.27 -0.11 0.41 -0.15 -0.12 0.04 -0.20 0.09 19 20 21 A" A" A' Frequencies -- 1479.6251 1500.5589 1504.1500 Red. masses -- 1.0398 1.0416 1.0677 Frc consts -- 1.3412 1.3819 1.4233 IR Inten -- 3.9624 17.4969 11.5635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.00 0.00 -0.05 -0.02 -0.03 -0.00 2 7 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.03 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.11 0.00 6 6 0.00 -0.00 -0.05 -0.00 -0.00 -0.01 0.03 0.03 0.00 7 1 0.46 -0.10 0.05 0.14 -0.03 0.01 -0.24 -0.24 -0.24 8 1 -0.46 0.10 0.05 -0.14 0.03 0.01 -0.24 -0.24 0.24 9 1 -0.00 0.00 0.68 -0.00 -0.00 0.21 -0.01 0.24 0.00 10 1 0.09 -0.11 -0.02 -0.30 0.35 0.05 0.25 0.33 0.31 11 1 0.00 0.00 -0.21 0.00 0.00 0.69 -0.20 -0.08 0.00 12 1 -0.09 0.11 -0.02 0.30 -0.35 0.05 0.25 0.33 -0.31 22 23 24 A' A' A' Frequencies -- 1540.1144 1745.3122 2942.8529 Red. masses -- 1.2059 7.9012 1.0835 Frc consts -- 1.6853 14.1805 5.5286 IR Inten -- 23.5797 500.8645 81.9371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.03 0.03 0.00 -0.00 -0.00 -0.00 2 7 -0.06 -0.08 -0.00 0.01 -0.12 0.00 -0.00 0.00 -0.00 3 6 0.05 0.00 0.00 -0.18 0.61 0.00 -0.08 0.01 0.00 4 8 -0.02 0.03 -0.00 0.15 -0.35 -0.00 0.00 0.00 -0.00 5 1 0.05 0.01 -0.00 -0.30 -0.45 0.00 0.99 -0.13 -0.00 6 6 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 7 1 0.13 0.43 0.31 -0.07 0.09 0.06 0.01 0.02 -0.03 8 1 0.13 0.43 -0.31 -0.07 0.09 -0.06 0.01 0.02 0.03 9 1 0.04 -0.25 0.00 0.02 0.04 0.00 -0.04 -0.01 0.00 10 1 0.24 0.20 0.22 0.20 -0.04 0.07 0.01 0.01 -0.02 11 1 -0.17 -0.06 -0.00 0.05 0.07 -0.00 0.01 -0.02 -0.00 12 1 0.24 0.20 -0.22 0.20 -0.04 -0.07 0.01 0.01 0.02 25 26 27 A' A' A" Frequencies -- 3005.3838 3013.4284 3047.9846 Red. masses -- 1.0362 1.0378 1.1043 Frc consts -- 5.5141 5.5523 6.0444 IR Inten -- 47.6095 60.2303 46.5920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 0.04 0.03 0.00 -0.00 -0.00 -0.02 2 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.04 -0.00 0.00 0.06 -0.01 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.05 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.09 7 1 -0.15 -0.31 0.51 -0.06 -0.13 0.21 -0.18 -0.36 0.55 8 1 -0.15 -0.31 -0.51 -0.06 -0.13 -0.21 0.18 0.36 0.55 9 1 0.31 0.05 0.00 0.13 0.02 -0.00 0.00 0.00 -0.02 10 1 0.08 0.12 -0.21 -0.21 -0.28 0.51 -0.06 -0.08 0.14 11 1 0.03 -0.10 0.00 -0.08 0.26 -0.00 -0.00 0.00 -0.00 12 1 0.08 0.12 0.21 -0.21 -0.28 -0.51 0.06 0.08 0.14 28 29 30 A" A' A' Frequencies -- 3057.1411 3108.3279 3143.1192 Red. masses -- 1.1044 1.0981 1.0969 Frc consts -- 6.0815 6.2508 6.3848 IR Inten -- 17.3756 14.8836 0.9796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 -0.00 0.00 0.02 -0.09 -0.00 2 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.02 -0.09 -0.03 0.00 0.00 0.00 0.00 7 1 0.05 0.09 -0.14 0.04 0.11 -0.19 -0.00 -0.00 0.01 8 1 -0.05 -0.09 -0.14 0.04 0.11 0.19 -0.00 -0.00 -0.01 9 1 0.00 0.00 0.01 0.93 0.14 -0.00 -0.04 -0.01 0.00 10 1 -0.23 -0.33 0.55 0.01 0.00 -0.01 0.06 0.08 -0.16 11 1 0.00 -0.00 -0.02 -0.01 0.03 0.00 -0.31 0.91 -0.00 12 1 0.23 0.33 0.55 0.01 0.00 0.01 0.06 0.08 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.403544 430.524848 610.223509 X 0.071923 0.997410 0.000000 Y 0.997410 -0.071923 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42793 0.20118 0.14194 Rotational constants (GHZ): 8.91655 4.19196 2.95751 Zero-point vibrational energy 267361.9 (Joules/Mol) 63.90102 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.51 241.38 332.14 460.72 484.32 (Kelvin) 567.62 947.14 1249.51 1461.81 1554.53 1576.10 1625.34 1693.37 1832.16 2029.38 2056.76 2072.80 2113.78 2128.85 2158.97 2164.14 2215.88 2511.11 4234.11 4324.08 4335.65 4385.37 4398.54 4472.19 4522.25 Zero-point correction= 0.101833 (Hartree/Particle) Thermal correction to Energy= 0.107967 Thermal correction to Enthalpy= 0.108911 Thermal correction to Gibbs Free Energy= 0.072654 Sum of electronic and zero-point Energies= -248.493445 Sum of electronic and thermal Energies= -248.487311 Sum of electronic and thermal Enthalpies= -248.486367 Sum of electronic and thermal Free Energies= -248.522624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.750 20.029 76.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.478 Vibrational 65.973 14.068 12.050 Vibration 1 0.607 1.939 3.218 Vibration 2 0.624 1.882 2.460 Vibration 3 0.653 1.794 1.872 Vibration 4 0.706 1.635 1.309 Vibration 5 0.717 1.602 1.228 Vibration 6 0.761 1.482 0.983 Q Log10(Q) Ln(Q) Total Bot 0.381677D-33 -33.418304 -76.948489 Total V=0 0.263920D+14 13.421472 30.904081 Vib (Bot) 0.188403D-45 -45.724911 -105.285499 Vib (Bot) 1 0.181218D+01 0.258202 0.594531 Vib (Bot) 2 0.120211D+01 0.079943 0.184077 Vib (Bot) 3 0.852873D+00 -0.069116 -0.159145 Vib (Bot) 4 0.586977D+00 -0.231379 -0.532769 Vib (Bot) 5 0.552798D+00 -0.257434 -0.592763 Vib (Bot) 6 0.453595D+00 -0.343332 -0.790550 Vib (V=0) 0.130276D+02 1.114865 2.567071 Vib (V=0) 1 0.237989D+01 0.376558 0.867056 Vib (V=0) 2 0.180195D+01 0.255742 0.588867 Vib (V=0) 3 0.148863D+01 0.172787 0.397857 Vib (V=0) 4 0.127107D+01 0.104168 0.239856 Vib (V=0) 5 0.124538D+01 0.095300 0.219437 Vib (V=0) 6 0.117509D+01 0.070072 0.161346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245419D+08 7.389909 17.015894 Rotational 0.825464D+05 4.916698 11.321116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008375 -0.000000000 0.000101000 2 7 -0.000020421 -0.000000000 -0.000003370 3 6 0.000135335 0.000000000 0.000024227 4 8 -0.000048404 -0.000000000 0.000029660 5 1 -0.000013494 -0.000000000 -0.000008728 6 6 0.000120321 0.000000000 0.000036142 7 1 -0.000065788 -0.000100422 -0.000035994 8 1 -0.000065788 0.000100422 -0.000035994 9 1 0.000022815 0.000000000 0.000009354 10 1 -0.000036432 -0.000155473 -0.000064033 11 1 -0.000000087 -0.000000000 0.000011768 12 1 -0.000036432 0.000155473 -0.000064033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155473 RMS 0.000062412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177430 RMS 0.000053843 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 --- 0.00105 0.00206 0.00460 0.01790 0.06025 Eigenvalues --- 0.06113 0.06192 0.06233 0.08407 0.12635 Eigenvalues --- 0.13074 0.14635 0.15784 0.16799 0.17386 Eigenvalues --- 0.17869 0.21425 0.21993 0.26563 0.31618 Eigenvalues --- 0.32227 0.32344 0.32415 0.32768 0.34049 Eigenvalues --- 0.34822 0.36461 0.38248 0.44526 0.81222 Angle between quadratic step and forces= 33.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046467 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74418 0.00002 0.00000 -0.00018 -0.00018 2.74401 R2 2.06799 -0.00009 0.00000 -0.00019 -0.00019 2.06780 R3 2.05494 -0.00000 0.00000 -0.00002 -0.00002 2.05492 R4 2.06799 -0.00009 0.00000 -0.00019 -0.00019 2.06780 R5 2.56835 0.00009 0.00000 0.00024 0.00024 2.56860 R6 2.73752 -0.00002 0.00000 -0.00016 -0.00016 2.73736 R7 2.29819 -0.00006 0.00000 -0.00013 -0.00013 2.29807 R8 2.08785 -0.00001 0.00000 -0.00002 -0.00002 2.08783 R9 2.06869 -0.00004 0.00000 -0.00005 -0.00005 2.06863 R10 2.06869 -0.00004 0.00000 -0.00005 -0.00005 2.06863 R11 2.06007 0.00001 0.00000 -0.00001 -0.00001 2.06006 A1 1.92886 0.00011 0.00000 0.00062 0.00062 1.92949 A2 1.89227 -0.00003 0.00000 0.00008 0.00008 1.89234 A3 1.92886 0.00011 0.00000 0.00062 0.00062 1.92949 A4 1.90929 -0.00001 0.00000 0.00021 0.00021 1.90950 A5 1.89516 -0.00018 0.00000 -0.00173 -0.00173 1.89343 A6 1.90929 -0.00001 0.00000 0.00021 0.00021 1.90950 A7 2.10293 0.00005 0.00000 0.00014 0.00014 2.10307 A8 2.05647 -0.00003 0.00000 -0.00006 -0.00006 2.05641 A9 2.12378 -0.00001 0.00000 -0.00008 -0.00008 2.12371 A10 2.19479 0.00002 0.00000 0.00006 0.00006 2.19485 A11 1.95632 -0.00003 0.00000 -0.00021 -0.00021 1.95611 A12 2.13208 0.00000 0.00000 0.00015 0.00015 2.13222 A13 1.93656 0.00006 0.00000 0.00029 0.00029 1.93686 A14 1.93656 0.00006 0.00000 0.00029 0.00029 1.93686 A15 1.91418 -0.00003 0.00000 0.00010 0.00010 1.91428 A16 1.89058 -0.00013 0.00000 -0.00145 -0.00145 1.88913 A17 1.89240 0.00002 0.00000 0.00038 0.00038 1.89278 A18 1.89240 0.00002 0.00000 0.00038 0.00038 1.89278 D1 -2.09246 -0.00004 0.00000 -0.00068 -0.00068 -2.09313 D2 1.04914 -0.00004 0.00000 -0.00068 -0.00068 1.04846 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09246 0.00004 0.00000 0.00068 0.00068 2.09313 D6 -1.04914 0.00004 0.00000 0.00068 0.00068 -1.04846 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -1.05135 0.00004 0.00000 0.00072 0.00072 -1.05062 D12 1.05135 -0.00004 0.00000 -0.00072 -0.00072 1.05062 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 2.09025 0.00004 0.00000 0.00072 0.00072 2.09097 D15 -2.09025 -0.00004 0.00000 -0.00072 -0.00072 -2.09097 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-4.925089D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4522 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0943 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0943 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3591 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.4486 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2162 -DE/DX = -0.0001 ! ! R8 R(3,5) 1.1048 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0947 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.5158 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 108.4189 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.5158 -DE/DX = 0.0001 ! ! A4 A(10,1,11) 109.3945 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.5846 -DE/DX = -0.0002 ! ! A6 A(11,1,12) 109.3945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4891 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.8271 -DE/DX = 0.0 ! ! A9 A(3,2,6) 121.6838 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.7522 -DE/DX = 0.0 ! ! A11 A(2,3,5) 112.0889 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.1589 -DE/DX = 0.0 ! ! A13 A(2,6,7) 110.957 -DE/DX = 0.0001 ! ! A14 A(2,6,8) 110.957 -DE/DX = 0.0001 ! ! A15 A(2,6,9) 109.6744 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3223 -DE/DX = -0.0001 ! ! A17 A(7,6,9) 108.4264 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4264 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -119.8889 -DE/DX = 0.0 ! ! D2 D(10,1,2,6) 60.1111 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 119.8889 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -60.1111 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -60.2377 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) 60.2377 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) 119.7623 -DE/DX = 0.0 ! ! D15 D(3,2,6,8) -119.7623 -DE/DX = 0.0 ! ! D16 D(3,2,6,9) 0.0 -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 0.164633D+01 0.418456D+01 0.139582D+02 x -0.164506D+01 -0.418133D+01 -0.139474D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.647139D-01 0.164486D+00 0.548667D+00 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 0.501995D+02 0.743880D+01 0.827678D+01 aniso 0.214657D+02 0.318089D+01 0.353921D+01 xx 0.618016D+02 0.915806D+01 0.101897D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.372839D+02 0.552490D+01 0.614728D+01 zx 0.142057D+01 0.210507D+00 0.234221D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.515130D+02 0.763344D+01 0.849335D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 7 2.74206402 0.00000002 0.10786810 6 4.13116940 0.00000003 -2.05241614 8 3.28865494 0.00000003 -4.19060778 1 6.18303193 0.00000005 -1.66645896 6 3.92380306 0.00000003 2.57718392 1 3.37818683 1.67701588 3.65856359 1 3.37818685 -1.67701583 3.65856359 1 5.97295589 0.00000005 2.36542806 1 -0.76213730 1.67921612 0.93592373 1 -0.57214562 -0.00000000 -1.97368858 1 -0.76213727 -1.67921612 0.93592373 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164633D+01 0.418456D+01 0.139582D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.164633D+01 0.418456D+01 0.139582D+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 0.501995D+02 0.743880D+01 0.827678D+01 aniso 0.214657D+02 0.318089D+01 0.353921D+01 xx 0.516405D+02 0.765233D+01 0.851437D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.372839D+02 0.552490D+01 0.614728D+01 zx -0.182029D+01 -0.269740D+00 -0.300126D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.616741D+02 0.913916D+01 0.101687D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H7N1O1\ESSELMAN\16-Fe b-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H7ON dimethyl formamide Cs\\0,1\C,0.,0.0000000021,0.\ N,0.,-0.0000000155,1.452160099\C,1.1711842399,-0.000000002,2.141739178 \O,2.284267054,0.0000000247,1.6517681146\H,1.0097828011,-0.0000000183, 3.2347271348\C,-1.2811146013,-0.0000000476,2.1283899975\H,-1.864263111 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A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 4 minutes 57.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 58.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 09:17:29 2025.