Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385370/Gau-567393.inp" -scrdir="/scratch/webmo-1704971/385370/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 567394. 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 1-Jun-2026 ****************************************** ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=413000/1,3; 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; --------------------------------- C3H9ON 2-methylaminoethanol 413 K --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 N 1 B6 2 A5 3 D4 0 C 7 B7 1 A6 2 D5 0 H 8 B8 7 A7 1 D6 0 H 8 B9 7 A8 1 D7 0 H 8 B10 7 A9 1 D8 0 H 7 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.52 B7 1.52 B8 1.09 B9 1.09 B10 1.09 B11 1.07 B12 1.09 B13 1.09 A1 109.47122 A2 109.47124 A3 109.47117 A4 109.47123 A5 109.47124 A6 109.47124 A7 109.47123 A8 109.47119 A9 109.47126 A10 109.47124 A11 109.47123 A12 109.47119 D1 179.99995 D2 119.99997 D3 -120.00002 D4 180. D5 -179.99998 D6 -179.99998 D7 -60.00003 D8 60. D9 -59.99997 D10 -59.99998 D11 59.99998 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.52 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! R9 R(7,8) 1.52 estimate D2E/DX2 ! ! R10 R(7,12) 1.07 estimate D2E/DX2 ! ! R11 R(8,9) 1.09 estimate D2E/DX2 ! ! R12 R(8,10) 1.09 estimate D2E/DX2 ! ! R13 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A17 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A18 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A19 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A20 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A21 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A22 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,6) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,7,12) -60.0 estimate D2E/DX2 ! ! D12 D(13,1,7,8) 60.0 estimate D2E/DX2 ! ! D13 D(13,1,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(14,1,7,8) -60.0 estimate D2E/DX2 ! ! D15 D(14,1,7,12) 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9999 estimate D2E/DX2 ! ! D17 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D18 D(6,2,3,4) -60.0 estimate D2E/DX2 ! ! D19 D(1,7,8,9) -180.0 estimate D2E/DX2 ! ! D20 D(1,7,8,10) -60.0 estimate D2E/DX2 ! ! D21 D(1,7,8,11) 60.0 estimate D2E/DX2 ! ! D22 D(12,7,8,9) 60.0 estimate D2E/DX2 ! ! D23 D(12,7,8,10) 180.0 estimate D2E/DX2 ! ! D24 D(12,7,8,11) -60.0 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= 69 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 1.540000 3 8 0 1.414213 0.000000 2.040000 4 1 0 1.414213 0.000001 3.090000 5 1 0 -0.513830 0.889981 1.903334 6 1 0 -0.513831 -0.889980 1.903333 7 7 0 -1.433069 -0.000000 -0.506666 8 6 0 -1.433069 -0.000001 -2.026666 9 1 0 -2.460731 -0.000000 -2.389999 10 1 0 -0.919238 0.889980 -2.390000 11 1 0 -0.919238 -0.889982 -2.389999 12 1 0 -1.937472 -0.873651 -0.149999 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.482257 1.500000 0.000000 4 H 3.398250 2.098213 1.050000 0.000000 5 H 2.163046 1.090000 2.127932 2.432611 0.000000 6 H 2.163045 1.089999 2.127933 2.432611 1.779961 7 N 1.519999 2.498506 3.820017 4.587268 2.728583 8 C 2.482149 3.843800 4.964352 5.855535 4.133033 9 H 3.430349 4.636819 5.885583 6.711601 4.797416 10 H 2.710934 4.133033 5.085466 6.022247 4.312432 11 H 2.710934 4.133033 5.085465 6.022247 4.665333 12 H 2.130625 2.715357 4.097946 4.742853 3.058322 13 H 1.090000 2.163046 2.716389 3.678079 2.488748 14 H 1.090000 2.163046 2.716389 3.678079 3.059760 6 7 8 9 10 6 H 0.000000 7 N 2.728583 0.000000 8 C 4.133033 1.520000 0.000000 9 H 4.797415 2.145468 1.090000 0.000000 10 H 4.665332 2.145468 1.090000 1.779962 0.000000 11 H 4.312431 2.145468 1.090000 1.779963 1.779963 12 H 2.498639 1.070000 2.130626 2.460623 3.027342 13 H 3.059760 2.145468 2.710934 3.707757 2.482149 14 H 2.488748 2.145468 2.710934 3.707757 3.054395 11 12 13 14 11 H 0.000000 12 H 2.460623 0.000000 13 H 3.054396 3.027342 0.000000 14 H 2.482149 2.460623 1.779963 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.014454 -0.355264 0.021959 2 6 0 1.272863 0.484939 -0.070101 3 8 0 2.466944 -0.415199 0.047888 4 1 0 3.344660 0.157666 -0.014881 5 1 0 1.301238 1.002343 -1.029052 6 1 0 1.287942 1.216323 0.737951 7 7 0 -1.224456 0.556875 -0.097603 8 6 0 -2.495054 -0.272416 -0.006738 9 1 0 -3.362753 0.381685 -0.092477 10 1 0 -2.510133 -1.003800 -0.814791 11 1 0 -2.523428 -0.789820 0.952213 12 1 0 -1.209653 1.274840 0.695623 13 1 0 -0.029533 -1.086649 -0.786094 14 1 0 -0.042829 -0.872670 0.980910 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7108112 1.9574007 1.8519953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.5904759190 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.44D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. 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) = -249.762820034 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0061 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13151 -14.31174 -10.22216 -10.19763 -10.19135 Alpha occ. eigenvalues -- -0.98879 -0.88312 -0.73761 -0.65545 -0.60643 Alpha occ. eigenvalues -- -0.49887 -0.48653 -0.45476 -0.43074 -0.42371 Alpha occ. eigenvalues -- -0.38434 -0.37357 -0.36845 -0.33652 -0.28132 Alpha occ. eigenvalues -- -0.23452 Alpha virt. eigenvalues -- -0.00782 0.00152 0.01830 0.03585 0.03815 Alpha virt. eigenvalues -- 0.05411 0.06427 0.07397 0.07999 0.08996 Alpha virt. eigenvalues -- 0.11209 0.11988 0.13386 0.14410 0.15216 Alpha virt. eigenvalues -- 0.15581 0.17378 0.18424 0.18865 0.19429 Alpha virt. eigenvalues -- 0.20391 0.20597 0.21685 0.22840 0.23602 Alpha virt. eigenvalues -- 0.24785 0.25244 0.25848 0.26412 0.29950 Alpha virt. eigenvalues -- 0.30509 0.34481 0.35855 0.39713 0.41018 Alpha virt. eigenvalues -- 0.42861 0.45329 0.46750 0.49428 0.51286 Alpha virt. eigenvalues -- 0.53754 0.55130 0.56591 0.60052 0.61525 Alpha virt. eigenvalues -- 0.62035 0.63032 0.64417 0.65949 0.66329 Alpha virt. eigenvalues -- 0.67452 0.69557 0.72388 0.74617 0.77382 Alpha virt. eigenvalues -- 0.79387 0.82358 0.89589 0.92538 0.93957 Alpha virt. eigenvalues -- 0.95054 0.99068 1.00603 1.02329 1.06434 Alpha virt. eigenvalues -- 1.07060 1.07764 1.10801 1.16407 1.19764 Alpha virt. eigenvalues -- 1.21211 1.22895 1.24549 1.26470 1.27909 Alpha virt. eigenvalues -- 1.31701 1.34385 1.41029 1.43924 1.46176 Alpha virt. eigenvalues -- 1.51048 1.53180 1.54396 1.59198 1.67606 Alpha virt. eigenvalues -- 1.68885 1.70971 1.73479 1.78708 1.78867 Alpha virt. eigenvalues -- 1.81670 1.86570 1.91388 1.95394 1.97533 Alpha virt. eigenvalues -- 2.01682 2.05006 2.08160 2.15396 2.17730 Alpha virt. eigenvalues -- 2.18072 2.20659 2.25031 2.29127 2.30823 Alpha virt. eigenvalues -- 2.31695 2.33846 2.37070 2.39259 2.41839 Alpha virt. eigenvalues -- 2.45558 2.49535 2.59160 2.60982 2.63842 Alpha virt. eigenvalues -- 2.67674 2.69658 2.70850 2.75666 2.80219 Alpha virt. eigenvalues -- 2.85267 2.88429 2.91044 3.06237 3.17417 Alpha virt. eigenvalues -- 3.23876 3.24115 3.27163 3.30980 3.34664 Alpha virt. eigenvalues -- 3.37988 3.39952 3.43602 3.47246 3.49664 Alpha virt. eigenvalues -- 3.54927 3.55986 3.57311 3.60717 3.66447 Alpha virt. eigenvalues -- 3.82601 3.91308 4.11650 4.19821 4.22215 Alpha virt. eigenvalues -- 4.23593 4.27365 4.40980 4.78352 4.81621 Alpha virt. eigenvalues -- 5.00138 5.12736 5.13753 5.18205 5.25331 Alpha virt. eigenvalues -- 5.33418 5.37721 5.56731 6.86459 6.98112 Alpha virt. eigenvalues -- 6.99956 7.12469 7.34720 23.88443 23.91265 Alpha virt. eigenvalues -- 24.02357 35.53058 49.90797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075287 0.216977 -0.043833 -0.017189 -0.065438 -0.048671 2 C 0.216977 4.929134 0.191468 0.026020 0.451325 0.419668 3 O -0.043833 0.191468 8.155493 0.216797 -0.040815 -0.038030 4 H -0.017189 0.026020 0.216797 0.529729 -0.006088 -0.006454 5 H -0.065438 0.451325 -0.040815 -0.006088 0.593413 -0.055157 6 H -0.048671 0.419668 -0.038030 -0.006454 -0.055157 0.633686 7 N 0.321867 -0.060393 0.004336 -0.000607 0.004842 -0.007197 8 C -0.146181 0.000832 0.002173 -0.000965 -0.000467 0.001766 9 H 0.012277 0.001171 0.000032 -0.000001 0.000000 0.000044 10 H -0.007701 0.002020 -0.000019 0.000002 0.000000 -0.000004 11 H -0.006033 0.001293 0.000068 0.000001 0.000024 0.000075 12 H -0.044105 0.000317 -0.000390 -0.000007 -0.000855 0.006045 13 H 0.424443 -0.038341 0.005012 -0.000484 -0.008657 0.008280 14 H 0.424813 -0.049290 0.004562 -0.000413 0.008516 -0.009114 7 8 9 10 11 12 1 C 0.321867 -0.146181 0.012277 -0.007701 -0.006033 -0.044105 2 C -0.060393 0.000832 0.001171 0.002020 0.001293 0.000317 3 O 0.004336 0.002173 0.000032 -0.000019 0.000068 -0.000390 4 H -0.000607 -0.000965 -0.000001 0.000002 0.000001 -0.000007 5 H 0.004842 -0.000467 0.000000 0.000000 0.000024 -0.000855 6 H -0.007197 0.001766 0.000044 -0.000004 0.000075 0.006045 7 N 6.685887 0.296932 -0.030907 -0.035827 -0.079795 0.351648 8 C 0.296932 4.845033 0.401056 0.419179 0.421797 -0.024210 9 H -0.030907 0.401056 0.565615 -0.023764 -0.035356 -0.004467 10 H -0.035827 0.419179 -0.023764 0.566434 -0.042075 0.006531 11 H -0.079795 0.421797 -0.035356 -0.042075 0.630326 -0.005635 12 H 0.351648 -0.024210 -0.004467 0.006531 -0.005635 0.531141 13 H -0.042996 -0.000934 0.000221 0.005100 -0.002381 0.007907 14 H -0.080756 0.003575 -0.000406 -0.002508 0.016964 -0.008003 13 14 1 C 0.424443 0.424813 2 C -0.038341 -0.049290 3 O 0.005012 0.004562 4 H -0.000484 -0.000413 5 H -0.008657 0.008516 6 H 0.008280 -0.009114 7 N -0.042996 -0.080756 8 C -0.000934 0.003575 9 H 0.000221 -0.000406 10 H 0.005100 -0.002508 11 H -0.002381 0.016964 12 H 0.007907 -0.008003 13 H 0.581700 -0.046917 14 H -0.046917 0.640846 Mulliken charges: 1 1 C -0.096513 2 C -0.092200 3 O -0.456853 4 H 0.259660 5 H 0.119356 6 H 0.095063 7 N -0.327035 8 C -0.219586 9 H 0.114486 10 H 0.112633 11 H 0.100727 12 H 0.184083 13 H 0.108047 14 H 0.098132 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109667 2 C 0.122219 3 O -0.197193 7 N -0.142953 8 C 0.108260 Electronic spatial extent (au): = 662.9344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2565 Y= 1.1989 Z= 0.8261 Tot= 1.4784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7377 YY= -33.8658 ZZ= -33.5659 XY= 5.4375 XZ= -1.9172 YZ= 2.3759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3187 YY= -1.8093 ZZ= -1.5094 XY= 5.4375 XZ= -1.9172 YZ= 2.3759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.3883 YYY= 1.1891 ZZZ= 0.9659 XYY= 0.5808 XXY= 13.2349 XXZ= -0.8204 XZZ= 1.9580 YZZ= -0.2206 YYZ= 2.0041 XYZ= -2.8508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -580.6331 YYYY= -104.1641 ZZZZ= -59.9301 XXXY= 25.8306 XXXZ= -2.1177 YYYX= -1.8911 YYYZ= 6.2817 ZZZX= -2.4342 ZZZY= 2.8046 XXYY= -139.5263 XXZZ= -133.7614 YYZZ= -25.7044 XXYZ= 4.5090 YYXZ= -2.0692 ZZXY= 2.5658 N-N= 1.825904759190D+02 E-N=-9.481656924008D+02 KE= 2.482596308165D+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 -0.024104670 -0.007611929 0.008744104 2 6 0.024409182 0.002884788 0.003251654 3 8 -0.025048491 -0.000980706 0.045368918 4 1 -0.005185090 0.000159229 -0.065477915 5 1 -0.000673061 0.000580159 0.000734813 6 1 -0.000621590 -0.002012673 0.002206609 7 7 0.005996702 -0.013735227 -0.002824705 8 6 -0.002216834 -0.006845604 0.031084823 9 1 0.000084411 0.000741464 0.000607921 10 1 -0.000722947 0.000381108 0.001570402 11 1 0.002167682 -0.001802859 -0.007249185 12 1 0.020679782 0.029366769 -0.015005158 13 1 -0.002016037 0.000331933 -0.002055073 14 1 0.007250960 -0.001456453 -0.000957208 ------------------------------------------------------------------- Cartesian Forces: Max 0.065477915 RMS 0.016356298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065477890 RMS 0.012547428 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00369 0.02571 Eigenvalues --- 0.04354 0.05007 0.05409 0.05774 0.07239 Eigenvalues --- 0.07239 0.08667 0.10323 0.10955 0.12375 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21983 0.22065 0.23444 0.28519 0.30367 Eigenvalues --- 0.30367 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37230 Eigenvalues --- 0.39877 RFO step: Lambda=-2.60528053D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06656412 RMS(Int)= 0.00099703 Iteration 2 RMS(Cart)= 0.00093502 RMS(Int)= 0.00016404 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00016404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01392 0.00000 -0.04471 -0.04471 2.86547 R2 2.87238 -0.02723 0.00000 -0.08259 -0.08259 2.78980 R3 2.05980 0.00001 0.00000 0.00001 0.00001 2.05982 R4 2.05980 0.00493 0.00000 0.01317 0.01317 2.07297 R5 2.83459 -0.03521 0.00000 -0.10064 -0.10064 2.73395 R6 2.05980 0.00104 0.00000 0.00277 0.00277 2.06257 R7 2.05980 0.00267 0.00000 0.00714 0.00714 2.06694 R8 1.98421 -0.06548 0.00000 -0.15413 -0.15413 1.83008 R9 2.87238 -0.02601 0.00000 -0.07890 -0.07890 2.79349 R10 2.02201 -0.03873 0.00000 -0.09722 -0.09722 1.92479 R11 2.05980 -0.00028 0.00000 -0.00075 -0.00075 2.05905 R12 2.05980 -0.00055 0.00000 -0.00148 -0.00148 2.05832 R13 2.05980 0.00491 0.00000 0.01312 0.01312 2.07292 A1 1.91063 -0.00334 0.00000 -0.01177 -0.01203 1.89860 A2 1.91063 0.00244 0.00000 0.00362 0.00324 1.91388 A3 1.91063 -0.00023 0.00000 0.00569 0.00552 1.91616 A4 1.91063 -0.00240 0.00000 -0.02925 -0.02927 1.88136 A5 1.91063 0.00515 0.00000 0.04422 0.04429 1.95492 A6 1.91063 -0.00162 0.00000 -0.01251 -0.01222 1.89841 A7 1.91063 -0.01132 0.00000 -0.04845 -0.04840 1.86223 A8 1.91063 0.00277 0.00000 0.01241 0.01230 1.92294 A9 1.91063 0.00407 0.00000 0.01891 0.01871 1.92934 A10 1.91063 0.00369 0.00000 0.01285 0.01289 1.92352 A11 1.91063 0.00233 0.00000 0.00226 0.00236 1.91299 A12 1.91063 -0.00155 0.00000 0.00202 0.00174 1.91237 A13 1.91063 -0.01029 0.00000 -0.05530 -0.05530 1.85534 A14 1.91063 0.00659 0.00000 0.01881 0.01878 1.92942 A15 1.91063 -0.00327 0.00000 -0.02889 -0.02893 1.88171 A16 1.91063 -0.00322 0.00000 -0.02852 -0.02856 1.88207 A17 1.91063 -0.00202 0.00000 -0.01236 -0.01273 1.89791 A18 1.91063 -0.00405 0.00000 -0.02563 -0.02575 1.88488 A19 1.91063 0.01012 0.00000 0.05978 0.05975 1.97038 A20 1.91063 0.00022 0.00000 -0.00955 -0.01006 1.90058 A21 1.91063 -0.00202 0.00000 -0.00309 -0.00334 1.90729 A22 1.91063 -0.00226 0.00000 -0.00915 -0.00895 1.90168 D1 3.14159 0.00216 0.00000 0.02459 0.02456 -3.11704 D2 -1.04720 0.00145 0.00000 0.01826 0.01818 -1.02902 D3 1.04720 0.00375 0.00000 0.03992 0.04004 1.08724 D4 -1.04720 -0.00132 0.00000 -0.01622 -0.01627 -1.06346 D5 1.04720 -0.00203 0.00000 -0.02255 -0.02264 1.02456 D6 -3.14159 0.00026 0.00000 -0.00090 -0.00078 3.14081 D7 1.04720 -0.00195 0.00000 -0.02584 -0.02587 1.02133 D8 3.14159 -0.00266 0.00000 -0.03217 -0.03225 3.10935 D9 -1.04720 -0.00037 0.00000 -0.01051 -0.01039 -1.05759 D10 -3.14159 0.00041 0.00000 0.00127 0.00136 -3.14023 D11 -1.04720 -0.00150 0.00000 -0.03984 -0.03974 -1.08693 D12 1.04720 0.00094 0.00000 0.02196 0.02167 1.06887 D13 -3.14159 -0.00098 0.00000 -0.01915 -0.01943 3.12217 D14 -1.04720 0.00123 0.00000 0.02811 0.02830 -1.01890 D15 1.04720 -0.00068 0.00000 -0.01300 -0.01280 1.03440 D16 3.14159 -0.00035 0.00000 -0.00382 -0.00396 3.13764 D17 1.04720 0.00092 0.00000 0.00277 0.00280 1.04999 D18 -1.04720 -0.00087 0.00000 -0.00895 -0.00884 -1.05604 D19 -3.14159 0.00066 0.00000 -0.01257 -0.01268 3.12892 D20 -1.04720 -0.00278 0.00000 -0.04753 -0.04724 -1.09444 D21 1.04720 -0.00182 0.00000 -0.03783 -0.03800 1.00920 D22 1.04720 0.00261 0.00000 0.02876 0.02864 1.07584 D23 3.14159 -0.00083 0.00000 -0.00620 -0.00592 3.13567 D24 -1.04720 0.00012 0.00000 0.00350 0.00332 -1.04388 Item Value Threshold Converged? Maximum Force 0.065478 0.000450 NO RMS Force 0.012547 0.000300 NO Maximum Displacement 0.297049 0.001800 NO RMS Displacement 0.066770 0.001200 NO Predicted change in Energy=-1.417073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000388 -0.022720 0.009910 2 6 0 -0.024997 -0.003480 1.525916 3 8 0 1.353577 -0.003133 1.964773 4 1 0 1.330704 0.012855 2.932808 5 1 0 -0.534448 0.893500 1.882539 6 1 0 -0.533038 -0.891587 1.912582 7 7 0 -1.388583 0.010531 -0.489195 8 6 0 -1.409419 -0.008817 -1.967171 9 1 0 -2.445942 0.003408 -2.302879 10 1 0 -0.912892 0.893160 -2.322548 11 1 0 -0.902173 -0.884871 -2.389684 12 1 0 -1.858374 -0.830941 -0.159542 13 1 0 0.508548 0.867971 -0.359632 14 1 0 0.542258 -0.909529 -0.341208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516340 0.000000 3 O 2.377603 1.446742 0.000000 4 H 3.211595 1.953852 0.968437 0.000000 5 H 2.152266 1.091465 2.091734 2.314604 0.000000 6 H 2.158619 1.093778 2.085999 2.309201 1.785340 7 N 1.476296 2.433153 3.679889 4.370885 2.671012 8 C 2.428291 3.757433 4.805659 5.614138 4.049694 9 H 3.366631 4.529977 5.713952 6.455662 4.686556 10 H 2.667073 4.050061 4.931668 5.781646 4.222083 11 H 2.704805 4.108309 4.982687 5.841282 4.642167 12 H 2.033945 2.624258 3.938860 4.521598 2.982713 13 H 1.090008 2.144618 2.622166 3.499618 2.473019 14 H 1.096967 2.151477 2.607171 3.491650 3.058638 6 7 8 9 10 6 H 0.000000 7 N 2.704497 0.000000 8 C 4.074286 1.478249 0.000000 9 H 4.714906 2.099407 1.089601 0.000000 10 H 4.611501 2.089618 1.089218 1.772650 0.000000 11 H 4.318078 2.156432 1.096944 1.783198 1.779331 12 H 2.460467 1.018553 2.035920 2.373872 2.923193 13 H 3.056779 2.085928 2.651704 3.640425 2.423668 14 H 2.497229 2.143959 2.695196 3.689302 3.048420 11 12 13 14 11 H 0.000000 12 H 2.427089 0.000000 13 H 3.030462 2.920387 0.000000 14 H 2.506640 2.408779 1.777915 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.002293 -0.350221 0.030470 2 6 0 1.254077 0.494315 -0.056609 3 8 0 2.374380 -0.416651 0.033517 4 1 0 3.173014 0.127845 -0.026304 5 1 0 1.280992 1.032310 -1.005889 6 1 0 1.294446 1.208693 0.770666 7 7 0 -1.178511 0.533592 -0.091324 8 6 0 -2.428255 -0.251685 -0.009464 9 1 0 -3.275311 0.429001 -0.089413 10 1 0 -2.448599 -0.940683 -0.852829 11 1 0 -2.511429 -0.825592 0.921664 12 1 0 -1.164700 1.180827 0.695026 13 1 0 -0.028232 -1.055611 -0.800115 14 1 0 -0.006824 -0.913177 0.971956 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2236743 2.0822774 1.9679743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.3098770672 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 4.89D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999917 -0.012764 0.000057 0.001593 Ang= -1.47 deg. 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. 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) = -249.777422790 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0043 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 -0.016132804 -0.000163063 0.002604296 2 6 0.016779470 0.001296391 -0.001680619 3 8 -0.009973554 -0.000470437 0.007613603 4 1 0.003952408 0.000054857 -0.005203233 5 1 -0.002212117 0.000380633 -0.000083733 6 1 -0.002489221 -0.000866420 0.000399531 7 7 0.007825328 -0.004098347 -0.008762665 8 6 -0.003456941 0.001090995 0.012242608 9 1 -0.000199110 0.000207350 -0.002123055 10 1 -0.000140965 0.000607882 -0.002733315 11 1 0.001025825 -0.000513396 -0.002248293 12 1 -0.000726442 0.002227179 -0.000028731 13 1 0.002310022 0.000334880 0.000134207 14 1 0.003438102 -0.000088505 -0.000130600 ------------------------------------------------------------------- Cartesian Forces: Max 0.016779470 RMS 0.005175728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007005296 RMS 0.002301418 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.42D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.8964D-01 Trust test= 1.03D+00 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00369 0.02760 Eigenvalues --- 0.04374 0.05294 0.05415 0.05745 0.06857 Eigenvalues --- 0.07448 0.08575 0.10303 0.10713 0.12345 Eigenvalues --- 0.13370 0.15717 0.16000 0.16000 0.16633 Eigenvalues --- 0.21761 0.22411 0.23124 0.28644 0.29724 Eigenvalues --- 0.30488 0.32002 0.34641 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34835 0.37724 Eigenvalues --- 0.39869 RFO step: Lambda=-2.13194340D-03 EMin= 2.29989558D-03 Quartic linear search produced a step of 0.05197. Iteration 1 RMS(Cart)= 0.03778618 RMS(Int)= 0.00106389 Iteration 2 RMS(Cart)= 0.00133760 RMS(Int)= 0.00026578 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00026578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86547 0.00095 -0.00232 0.00266 0.00034 2.86580 R2 2.78980 -0.00285 -0.00429 -0.01137 -0.01566 2.77413 R3 2.05982 0.00130 0.00000 0.00392 0.00392 2.06374 R4 2.07297 0.00181 0.00068 0.00572 0.00640 2.07937 R5 2.73395 -0.00501 -0.00523 -0.01817 -0.02340 2.71054 R6 2.06257 0.00132 0.00014 0.00402 0.00416 2.06673 R7 2.06694 0.00200 0.00037 0.00616 0.00653 2.07347 R8 1.83008 -0.00529 -0.00801 -0.01738 -0.02539 1.80469 R9 2.79349 -0.00512 -0.00410 -0.01911 -0.02321 2.77028 R10 1.92479 -0.00151 -0.00505 -0.00638 -0.01143 1.91335 R11 2.05905 0.00085 -0.00004 0.00252 0.00248 2.06153 R12 2.05832 0.00133 -0.00008 0.00397 0.00389 2.06221 R13 2.07292 0.00175 0.00068 0.00553 0.00621 2.07914 A1 1.89860 0.00528 -0.00063 0.03193 0.03113 1.92974 A2 1.91388 -0.00224 0.00017 -0.01797 -0.01808 1.89580 A3 1.91616 -0.00203 0.00029 -0.01066 -0.01098 1.90518 A4 1.88136 -0.00059 -0.00152 0.00605 0.00475 1.88611 A5 1.95492 -0.00024 0.00230 0.01384 0.01608 1.97100 A6 1.89841 -0.00023 -0.00064 -0.02369 -0.02464 1.87378 A7 1.86223 0.00375 -0.00252 0.02248 0.01993 1.88216 A8 1.92294 -0.00162 0.00064 -0.01160 -0.01118 1.91176 A9 1.92934 -0.00123 0.00097 -0.00970 -0.00891 1.92043 A10 1.92352 -0.00005 0.00067 0.01148 0.01219 1.93571 A11 1.91299 -0.00054 0.00012 0.00603 0.00619 1.91918 A12 1.91237 -0.00024 0.00009 -0.01750 -0.01764 1.89473 A13 1.85534 0.00701 -0.00287 0.04511 0.04223 1.89757 A14 1.92942 0.00647 0.00098 0.03746 0.03776 1.96718 A15 1.88171 -0.00107 -0.00150 0.01866 0.01616 1.89787 A16 1.88207 -0.00128 -0.00148 0.01661 0.01408 1.89615 A17 1.89791 0.00201 -0.00066 0.01328 0.01250 1.91041 A18 1.88488 0.00267 -0.00134 0.01670 0.01526 1.90014 A19 1.97038 0.00151 0.00311 0.01031 0.01331 1.98369 A20 1.90058 -0.00235 -0.00052 -0.01564 -0.01627 1.88431 A21 1.90729 -0.00167 -0.00017 -0.00998 -0.01027 1.89702 A22 1.90168 -0.00227 -0.00047 -0.01537 -0.01591 1.88576 D1 -3.11704 -0.00001 0.00128 -0.02645 -0.02514 3.14101 D2 -1.02902 0.00126 0.00094 -0.00575 -0.00487 -1.03389 D3 1.08724 -0.00091 0.00208 -0.04174 -0.03954 1.04770 D4 -1.06346 0.00107 -0.00085 -0.01085 -0.01188 -1.07534 D5 1.02456 0.00234 -0.00118 0.00985 0.00839 1.03295 D6 3.14081 0.00016 -0.00004 -0.02613 -0.02627 3.11453 D7 1.02133 -0.00184 -0.00134 -0.05750 -0.05868 0.96264 D8 3.10935 -0.00057 -0.00168 -0.03681 -0.03842 3.07093 D9 -1.05759 -0.00275 -0.00054 -0.07279 -0.07308 -1.13067 D10 -3.14023 -0.00116 0.00007 -0.05539 -0.05561 3.08734 D11 -1.08693 0.00028 -0.00207 -0.00339 -0.00537 -1.09230 D12 1.06887 -0.00108 0.00113 -0.05506 -0.05425 1.01462 D13 3.12217 0.00036 -0.00101 -0.00306 -0.00401 3.11816 D14 -1.01890 -0.00026 0.00147 -0.03804 -0.03652 -1.05542 D15 1.03440 0.00118 -0.00067 0.01396 0.01372 1.04812 D16 3.13764 -0.00015 -0.00021 -0.01407 -0.01424 3.12339 D17 1.04999 -0.00040 0.00015 -0.01985 -0.01983 1.03017 D18 -1.05604 0.00027 -0.00046 -0.00928 -0.00965 -1.06569 D19 3.12892 0.00068 -0.00066 -0.02299 -0.02349 3.10543 D20 -1.09444 0.00048 -0.00245 -0.02501 -0.02729 -1.12173 D21 1.00920 0.00040 -0.00197 -0.02643 -0.02825 0.98094 D22 1.07584 -0.00089 0.00149 -0.07626 -0.07494 1.00091 D23 3.13567 -0.00109 -0.00031 -0.07828 -0.07874 3.05693 D24 -1.04388 -0.00117 0.00017 -0.07970 -0.07970 -1.12358 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.002301 0.000300 NO Maximum Displacement 0.106163 0.001800 NO RMS Displacement 0.037681 0.001200 NO Predicted change in Energy=-1.187509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004605 -0.048476 0.020180 2 6 0 -0.014629 0.005113 1.535717 3 8 0 1.347096 -0.023622 1.985448 4 1 0 1.356076 0.026077 2.939114 5 1 0 -0.515532 0.919498 1.866022 6 1 0 -0.560469 -0.857198 1.938703 7 7 0 -1.374909 -0.022940 -0.505806 8 6 0 -1.418434 0.000373 -1.970943 9 1 0 -2.457094 -0.018487 -2.303998 10 1 0 -0.969071 0.930570 -2.322637 11 1 0 -0.881881 -0.836759 -2.441932 12 1 0 -1.863594 -0.847916 -0.180591 13 1 0 0.519203 0.832670 -0.356451 14 1 0 0.563452 -0.932555 -0.306156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516518 0.000000 3 O 2.385371 1.434357 0.000000 4 H 3.221364 1.961834 0.955002 0.000000 5 H 2.145962 1.093666 2.091201 2.335089 0.000000 6 H 2.154936 1.097233 2.082268 2.335410 1.778750 7 N 1.468007 2.453358 3.689940 4.396379 2.693007 8 C 2.442512 3.777215 4.827190 5.639789 4.047508 9 H 3.378965 4.550781 5.733345 6.483246 4.694524 10 H 2.716158 4.080971 4.983444 5.823267 4.213156 11 H 2.730018 4.157231 5.023069 5.891400 4.666596 12 H 2.033532 2.663089 3.959763 4.567570 3.021532 13 H 1.092082 2.133103 2.627382 3.494523 2.453080 14 H 1.100355 2.146136 2.586834 3.475487 3.051666 6 7 8 9 10 6 H 0.000000 7 N 2.708306 0.000000 8 C 4.093515 1.465969 0.000000 9 H 4.722408 2.098724 1.090915 0.000000 10 H 4.639190 2.091593 1.091275 1.765013 0.000000 11 H 4.392458 2.157305 1.100232 1.780419 1.773496 12 H 2.487897 1.012503 2.030547 2.355643 2.924302 13 H 3.047799 2.083755 2.655888 3.657288 2.467880 14 H 2.511627 2.150466 2.751316 3.735049 3.144210 11 12 13 14 11 H 0.000000 12 H 2.465268 0.000000 13 H 3.016498 2.921133 0.000000 14 H 2.580640 2.431765 1.766495 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.000041 -0.340399 0.045086 2 6 0 1.266362 0.485369 -0.073897 3 8 0 2.384418 -0.406063 0.038712 4 1 0 3.189716 0.099397 -0.050918 5 1 0 1.275876 1.003650 -1.036913 6 1 0 1.302872 1.234976 0.726525 7 7 0 -1.186760 0.517118 -0.061723 8 6 0 -2.439597 -0.243248 -0.025565 9 1 0 -3.284245 0.445650 -0.071262 10 1 0 -2.485198 -0.890315 -0.903122 11 1 0 -2.547338 -0.874339 0.869212 12 1 0 -1.184205 1.173538 0.709165 13 1 0 -0.026323 -1.058938 -0.776896 14 1 0 0.030475 -0.915275 0.982832 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7429527 2.0598971 1.9525345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.3274762794 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 4.92D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001437 -0.000258 -0.000047 Ang= -0.17 deg. 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. 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) = -249.778623582 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0042 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 -0.004299300 0.000541885 -0.001859945 2 6 0.003795850 -0.000315635 0.001905682 3 8 -0.002879617 -0.000484819 -0.008986817 4 1 0.000153708 0.000515456 0.007343555 5 1 -0.000758025 0.000294077 0.000295740 6 1 -0.001128226 -0.000108904 0.000215776 7 7 0.004846204 0.000352201 -0.001993600 8 6 0.000130770 0.000737982 0.004431146 9 1 -0.000063986 -0.000105323 -0.000158059 10 1 0.000022451 0.000373622 -0.000961074 11 1 0.000326189 -0.000252978 -0.000628624 12 1 -0.001957561 -0.001674530 0.001204390 13 1 0.000873255 0.000292496 -0.000555954 14 1 0.000938286 -0.000165532 -0.000252217 ------------------------------------------------------------------- Cartesian Forces: Max 0.008986817 RMS 0.002418331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007361702 RMS 0.001330321 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.19D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8726D-01 Trust test= 1.01D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00236 0.00368 0.02300 Eigenvalues --- 0.04170 0.05138 0.05180 0.05708 0.06699 Eigenvalues --- 0.07303 0.08741 0.10716 0.10795 0.12559 Eigenvalues --- 0.13472 0.14707 0.16000 0.16059 0.16418 Eigenvalues --- 0.21694 0.22596 0.23082 0.28236 0.29162 Eigenvalues --- 0.30746 0.31761 0.34713 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34819 0.34854 0.37710 Eigenvalues --- 0.50440 RFO step: Lambda=-4.23198254D-04 EMin= 2.30006624D-03 Quartic linear search produced a step of 0.09398. Iteration 1 RMS(Cart)= 0.03151651 RMS(Int)= 0.00073272 Iteration 2 RMS(Cart)= 0.00077031 RMS(Int)= 0.00005796 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86580 0.00078 0.00003 0.00191 0.00194 2.86775 R2 2.77413 -0.00377 -0.00147 -0.01560 -0.01708 2.75706 R3 2.06374 0.00085 0.00037 0.00273 0.00310 2.06683 R4 2.07937 0.00069 0.00060 0.00264 0.00324 2.08261 R5 2.71054 -0.00310 -0.00220 -0.01327 -0.01547 2.69507 R6 2.06673 0.00068 0.00039 0.00230 0.00269 2.06942 R7 2.07347 0.00073 0.00061 0.00262 0.00323 2.07670 R8 1.80469 0.00736 -0.00239 0.01531 0.01292 1.81761 R9 2.77028 -0.00268 -0.00218 -0.01199 -0.01417 2.75611 R10 1.91335 0.00270 -0.00107 0.00514 0.00407 1.91742 R11 2.06153 0.00011 0.00023 0.00041 0.00065 2.06218 R12 2.06221 0.00064 0.00037 0.00206 0.00242 2.06464 R13 2.07914 0.00062 0.00058 0.00241 0.00300 2.08214 A1 1.92974 -0.00100 0.00293 -0.00287 0.00004 1.92978 A2 1.89580 0.00038 -0.00170 0.00191 0.00018 1.89598 A3 1.90518 0.00022 -0.00103 -0.00038 -0.00148 1.90370 A4 1.88611 0.00045 0.00045 0.00376 0.00422 1.89033 A5 1.97100 0.00049 0.00151 0.00488 0.00639 1.97739 A6 1.87378 -0.00052 -0.00232 -0.00744 -0.00979 1.86399 A7 1.88216 -0.00131 0.00187 -0.00568 -0.00381 1.87835 A8 1.91176 0.00026 -0.00105 -0.00027 -0.00134 1.91042 A9 1.92043 0.00022 -0.00084 0.00046 -0.00039 1.92004 A10 1.93571 0.00059 0.00115 0.00486 0.00601 1.94172 A11 1.91918 0.00075 0.00058 0.00684 0.00742 1.92660 A12 1.89473 -0.00050 -0.00166 -0.00614 -0.00784 1.88690 A13 1.89757 0.00014 0.00397 0.00123 0.00520 1.90277 A14 1.96718 -0.00017 0.00355 0.00401 0.00739 1.97457 A15 1.89787 0.00028 0.00152 0.00879 0.01005 1.90792 A16 1.89615 0.00030 0.00132 0.00893 0.00999 1.90614 A17 1.91041 -0.00011 0.00117 -0.00110 0.00007 1.91047 A18 1.90014 0.00108 0.00143 0.00768 0.00909 1.90923 A19 1.98369 0.00035 0.00125 0.00418 0.00541 1.98909 A20 1.88431 -0.00046 -0.00153 -0.00385 -0.00539 1.87892 A21 1.89702 -0.00028 -0.00097 -0.00330 -0.00427 1.89275 A22 1.88576 -0.00064 -0.00150 -0.00407 -0.00561 1.88016 D1 3.14101 -0.00006 -0.00236 -0.02983 -0.03219 3.10882 D2 -1.03389 0.00002 -0.00046 -0.02753 -0.02799 -1.06188 D3 1.04770 -0.00030 -0.00372 -0.03495 -0.03865 1.00905 D4 -1.07534 0.00014 -0.00112 -0.02577 -0.02691 -1.10225 D5 1.03295 0.00021 0.00079 -0.02347 -0.02271 1.01024 D6 3.11453 -0.00011 -0.00247 -0.03089 -0.03337 3.08117 D7 0.96264 -0.00015 -0.00551 -0.03379 -0.03929 0.92335 D8 3.07093 -0.00008 -0.00361 -0.03149 -0.03509 3.03584 D9 -1.13067 -0.00040 -0.00687 -0.03891 -0.04575 -1.17642 D10 3.08734 -0.00019 -0.00523 -0.02763 -0.03291 3.05443 D11 -1.09230 0.00027 -0.00050 -0.00779 -0.00827 -1.10057 D12 1.01462 -0.00034 -0.00510 -0.03058 -0.03573 0.97889 D13 3.11816 0.00011 -0.00038 -0.01074 -0.01108 3.10707 D14 -1.05542 -0.00029 -0.00343 -0.02676 -0.03021 -1.08563 D15 1.04812 0.00016 0.00129 -0.00692 -0.00557 1.04255 D16 3.12339 -0.00010 -0.00134 -0.02101 -0.02235 3.10105 D17 1.03017 0.00005 -0.00186 -0.02000 -0.02186 1.00830 D18 -1.06569 -0.00019 -0.00091 -0.01992 -0.02083 -1.08652 D19 3.10543 0.00004 -0.00221 -0.03722 -0.03939 3.06604 D20 -1.12173 0.00005 -0.00256 -0.03804 -0.04057 -1.16230 D21 0.98094 0.00023 -0.00266 -0.03504 -0.03764 0.94330 D22 1.00091 -0.00041 -0.00704 -0.05696 -0.06405 0.93686 D23 3.05693 -0.00039 -0.00740 -0.05778 -0.06523 2.99171 D24 -1.12358 -0.00021 -0.00749 -0.05478 -0.06229 -1.18588 Item Value Threshold Converged? Maximum Force 0.007362 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.093049 0.001800 NO RMS Displacement 0.031567 0.001200 NO Predicted change in Energy=-2.250313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003514 -0.061186 0.018627 2 6 0 -0.015294 0.012705 1.534328 3 8 0 1.337580 -0.055664 1.980442 4 1 0 1.356223 0.026297 2.938601 5 1 0 -0.490714 0.947232 1.850326 6 1 0 -0.597188 -0.823195 1.947057 7 7 0 -1.364698 -0.040964 -0.506125 8 6 0 -1.416576 0.007096 -1.962881 9 1 0 -2.454997 -0.057523 -2.292048 10 1 0 -1.018310 0.963914 -2.308666 11 1 0 -0.843515 -0.793326 -2.457787 12 1 0 -1.861895 -0.863628 -0.181248 13 1 0 0.527421 0.812622 -0.369697 14 1 0 0.571088 -0.948032 -0.294256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517547 0.000000 3 O 2.376401 1.426170 0.000000 4 H 3.222233 1.962964 0.961839 0.000000 5 H 2.146949 1.095089 2.089352 2.333161 0.000000 6 H 2.156837 1.098942 2.081717 2.349598 1.776262 7 N 1.458971 2.446880 3.672267 4.390225 2.700600 8 C 2.434703 3.767505 4.810313 5.631457 4.035049 9 H 3.368828 4.538528 5.712952 6.472412 4.693314 10 H 2.738053 4.084047 4.998620 5.835353 4.192356 11 H 2.715558 4.156033 4.999919 5.884864 4.659811 12 H 2.034070 2.668537 3.944915 4.569650 3.047399 13 H 1.093722 2.135349 2.633141 3.500008 2.446062 14 H 1.102071 2.147226 2.560875 3.466572 3.052652 6 7 8 9 10 6 H 0.000000 7 N 2.686831 0.000000 8 C 4.080244 1.458471 0.000000 9 H 4.691239 2.092498 1.091259 0.000000 10 H 4.634898 2.092586 1.092558 1.762861 0.000000 11 H 4.411827 2.155612 1.101819 1.779256 1.772197 12 H 2.476045 1.014656 2.032409 2.336034 2.928729 13 H 3.050899 2.080225 2.639362 3.653409 2.484306 14 H 2.530599 2.148239 2.765391 3.733815 3.199933 11 12 13 14 11 H 0.000000 12 H 2.494929 0.000000 13 H 2.969622 2.924749 0.000000 14 H 2.589575 2.437068 1.762811 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.000914 -0.341970 0.046512 2 6 0 1.265397 0.483359 -0.088528 3 8 0 2.374720 -0.402246 0.049555 4 1 0 3.189457 0.094967 -0.069267 5 1 0 1.274022 0.981327 -1.063809 6 1 0 1.294446 1.257721 0.690698 7 7 0 -1.180857 0.511657 -0.040960 8 6 0 -2.432053 -0.237742 -0.034001 9 1 0 -3.272599 0.458119 -0.023764 10 1 0 -2.504440 -0.831336 -0.948381 11 1 0 -2.537627 -0.924579 0.821051 12 1 0 -1.179539 1.166521 0.734075 13 1 0 -0.037091 -1.063342 -0.774792 14 1 0 0.047031 -0.924908 0.980560 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8191558 2.0718574 1.9648293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7242763441 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 4.99D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003549 -0.000297 0.000284 Ang= -0.41 deg. 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. 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) = -249.778842655 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0041 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 -0.000274483 0.000488938 -0.000639699 2 6 -0.000250987 -0.000067419 0.000576846 3 8 0.001059074 -0.000181761 0.000168093 4 1 -0.000019560 0.000131732 0.000258616 5 1 -0.000182287 -0.000013622 0.000078578 6 1 -0.000311458 0.000063055 -0.000197414 7 7 0.000542750 -0.000391333 -0.000009846 8 6 -0.000481012 0.000436368 -0.000166278 9 1 0.000017626 -0.000069129 -0.000190083 10 1 0.000114813 0.000064298 -0.000096829 11 1 -0.000012304 -0.000180709 0.000051465 12 1 -0.000362387 -0.000204584 0.000170285 13 1 0.000066904 -0.000006897 -0.000073854 14 1 0.000093311 -0.000068939 0.000070121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059074 RMS 0.000300878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121383 RMS 0.000242149 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.19D-04 DEPred=-2.25D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.1558D+00 5.5369D-01 Trust test= 9.74D-01 RLast= 1.85D-01 DXMaxT set to 6.87D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00255 0.00363 0.02083 Eigenvalues --- 0.04165 0.05041 0.05151 0.05666 0.06636 Eigenvalues --- 0.07263 0.08736 0.10628 0.10953 0.12540 Eigenvalues --- 0.13464 0.14984 0.16043 0.16064 0.16513 Eigenvalues --- 0.21771 0.22363 0.23187 0.28159 0.30223 Eigenvalues --- 0.31280 0.33257 0.34776 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34820 0.35145 0.37735 Eigenvalues --- 0.47270 RFO step: Lambda=-2.67232419D-05 EMin= 2.28458805D-03 Quartic linear search produced a step of -0.00380. Iteration 1 RMS(Cart)= 0.00842626 RMS(Int)= 0.00004109 Iteration 2 RMS(Cart)= 0.00006715 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86775 0.00088 -0.00001 0.00289 0.00288 2.87063 R2 2.75706 0.00025 0.00006 -0.00066 -0.00059 2.75646 R3 2.06683 0.00005 -0.00001 0.00032 0.00031 2.06714 R4 2.08261 0.00008 -0.00001 0.00049 0.00047 2.08309 R5 2.69507 0.00112 0.00006 0.00198 0.00204 2.69711 R6 2.06942 0.00009 -0.00001 0.00042 0.00041 2.06983 R7 2.07670 0.00004 -0.00001 0.00033 0.00032 2.07702 R8 1.81761 0.00027 -0.00005 0.00065 0.00060 1.81821 R9 2.75611 0.00042 0.00005 0.00014 0.00019 2.75631 R10 1.91742 0.00040 -0.00002 0.00077 0.00076 1.91818 R11 2.06218 0.00004 -0.00000 0.00015 0.00015 2.06233 R12 2.06464 0.00013 -0.00001 0.00049 0.00048 2.06511 R13 2.08214 0.00010 -0.00001 0.00052 0.00051 2.08265 A1 1.92978 0.00004 -0.00000 0.00004 0.00004 1.92981 A2 1.89598 0.00008 -0.00000 0.00145 0.00145 1.89743 A3 1.90370 -0.00014 0.00001 -0.00186 -0.00185 1.90185 A4 1.89033 0.00002 -0.00002 0.00117 0.00115 1.89149 A5 1.97739 0.00002 -0.00002 0.00019 0.00017 1.97755 A6 1.86399 -0.00001 0.00004 -0.00092 -0.00088 1.86311 A7 1.87835 0.00031 0.00001 0.00131 0.00132 1.87967 A8 1.91042 -0.00003 0.00001 -0.00023 -0.00023 1.91019 A9 1.92004 -0.00032 0.00000 -0.00237 -0.00237 1.91767 A10 1.94172 -0.00005 -0.00002 0.00121 0.00118 1.94290 A11 1.92660 0.00012 -0.00003 0.00233 0.00230 1.92890 A12 1.88690 -0.00004 0.00003 -0.00228 -0.00225 1.88465 A13 1.90277 -0.00006 -0.00002 -0.00065 -0.00067 1.90210 A14 1.97457 0.00038 -0.00003 0.00298 0.00294 1.97751 A15 1.90792 0.00004 -0.00004 0.00332 0.00327 1.91119 A16 1.90614 -0.00013 -0.00004 0.00185 0.00180 1.90794 A17 1.91047 0.00029 -0.00000 0.00177 0.00177 1.91225 A18 1.90923 0.00011 -0.00003 0.00121 0.00117 1.91040 A19 1.98909 -0.00027 -0.00002 -0.00134 -0.00136 1.98773 A20 1.87892 -0.00005 0.00002 0.00017 0.00019 1.87910 A21 1.89275 -0.00011 0.00002 -0.00139 -0.00138 1.89137 A22 1.88016 0.00003 0.00002 -0.00039 -0.00037 1.87979 D1 3.10882 -0.00006 0.00012 -0.01441 -0.01429 3.09453 D2 -1.06188 0.00005 0.00011 -0.01230 -0.01219 -1.07407 D3 1.00905 -0.00022 0.00015 -0.01665 -0.01650 0.99255 D4 -1.10225 0.00004 0.00010 -0.01207 -0.01197 -1.11422 D5 1.01024 0.00015 0.00009 -0.00996 -0.00987 1.00036 D6 3.08117 -0.00012 0.00013 -0.01431 -0.01418 3.06699 D7 0.92335 -0.00001 0.00015 -0.01338 -0.01323 0.91013 D8 3.03584 0.00010 0.00013 -0.01126 -0.01113 3.02471 D9 -1.17642 -0.00017 0.00017 -0.01561 -0.01544 -1.19186 D10 3.05443 0.00005 0.00013 0.00508 0.00521 3.05964 D11 -1.10057 0.00018 0.00003 0.01188 0.01191 -1.08866 D12 0.97889 -0.00009 0.00014 0.00258 0.00271 0.98160 D13 3.10707 0.00004 0.00004 0.00937 0.00942 3.11649 D14 -1.08563 -0.00009 0.00011 0.00283 0.00294 -1.08269 D15 1.04255 0.00003 0.00002 0.00962 0.00964 1.05220 D16 3.10105 0.00002 0.00008 -0.01695 -0.01686 3.08418 D17 1.00830 -0.00010 0.00008 -0.01820 -0.01812 0.99018 D18 -1.08652 -0.00010 0.00008 -0.01767 -0.01759 -1.10411 D19 3.06604 0.00005 0.00015 0.01602 0.01617 3.08221 D20 -1.16230 0.00022 0.00015 0.01797 0.01812 -1.14418 D21 0.94330 0.00016 0.00014 0.01744 0.01758 0.96089 D22 0.93686 -0.00016 0.00024 0.00841 0.00865 0.94551 D23 2.99171 0.00001 0.00025 0.01036 0.01061 3.00231 D24 -1.18588 -0.00005 0.00024 0.00983 0.01006 -1.17581 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.022409 0.001800 NO RMS Displacement 0.008420 0.001200 NO Predicted change in Energy=-1.343008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001686 -0.054557 0.017719 2 6 0 -0.014522 0.012016 1.535274 3 8 0 1.337953 -0.066102 1.984443 4 1 0 1.355566 0.026436 2.941976 5 1 0 -0.487039 0.946907 1.855270 6 1 0 -0.603963 -0.822289 1.940910 7 7 0 -1.362541 -0.043585 -0.507290 8 6 0 -1.418636 0.004019 -1.964007 9 1 0 -2.458160 -0.051071 -2.291680 10 1 0 -1.010906 0.955926 -2.313099 11 1 0 -0.855232 -0.803568 -2.458961 12 1 0 -1.859126 -0.865691 -0.178833 13 1 0 0.523692 0.824082 -0.367713 14 1 0 0.580210 -0.936174 -0.297339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519070 0.000000 3 O 2.379658 1.427250 0.000000 4 H 3.224899 1.963710 0.962156 0.000000 5 H 2.148277 1.095305 2.091285 2.328817 0.000000 6 H 2.156575 1.099111 2.084407 2.358436 1.775122 7 N 1.458657 2.447921 3.674494 4.392089 2.707262 8 C 2.436886 3.770487 4.816011 5.636077 4.042745 9 H 3.371587 4.541028 5.718036 6.476239 4.698774 10 H 2.733553 4.085796 5.003054 5.837804 4.201169 11 H 2.724610 4.162437 5.009766 5.894629 4.670366 12 H 2.036333 2.666664 3.942134 4.568324 3.050526 13 H 1.093885 2.137869 2.643499 3.504610 2.445060 14 H 1.102321 2.147380 2.556899 3.467126 3.052662 6 7 8 9 10 6 H 0.000000 7 N 2.678713 0.000000 8 C 4.073678 1.458574 0.000000 9 H 4.684831 2.093917 1.091336 0.000000 10 H 4.628633 2.093709 1.092811 1.763249 0.000000 11 H 4.407079 2.154985 1.102089 1.778655 1.772380 12 H 2.463864 1.015056 2.034029 2.342344 2.931358 13 H 3.051537 2.080914 2.644484 3.654994 2.481310 14 H 2.534757 2.148273 2.767151 3.740654 3.189824 11 12 13 14 11 H 0.000000 12 H 2.492117 0.000000 13 H 2.987306 2.927256 0.000000 14 H 2.598208 2.443229 1.762568 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.001313 -0.344476 0.038215 2 6 0 1.266174 0.482871 -0.090406 3 8 0 2.377618 -0.400423 0.056317 4 1 0 3.191373 0.096241 -0.073571 5 1 0 1.279230 0.980719 -1.065941 6 1 0 1.285989 1.259441 0.687150 7 7 0 -1.181058 0.509875 -0.039026 8 6 0 -2.434773 -0.235494 -0.031148 9 1 0 -3.274400 0.461672 -0.029832 10 1 0 -2.505652 -0.838240 -0.939944 11 1 0 -2.545286 -0.913844 0.830379 12 1 0 -1.175628 1.165981 0.735464 13 1 0 -0.038902 -1.059836 -0.788486 14 1 0 0.049214 -0.935281 0.967467 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8506209 2.0679547 1.9615940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6235142097 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.05D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000228 0.000062 0.000021 Ang= 0.03 deg. 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. 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) = -249.778856391 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0042 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 0.000106975 0.000007517 -0.000234666 2 6 -0.000312881 0.000068413 -0.000016865 3 8 0.000124838 -0.000103624 0.000105794 4 1 -0.000044629 0.000079968 -0.000038661 5 1 0.000103870 -0.000044214 0.000077515 6 1 0.000086412 -0.000015917 -0.000058582 7 7 -0.000034699 0.000102294 0.000105033 8 6 -0.000033639 0.000014353 -0.000152154 9 1 0.000003903 -0.000032631 0.000025383 10 1 -0.000006488 -0.000041733 0.000104911 11 1 0.000020368 0.000012526 0.000009724 12 1 0.000061048 0.000039880 -0.000007965 13 1 -0.000101333 -0.000043677 -0.000023597 14 1 0.000026254 -0.000043156 0.000104130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312881 RMS 0.000090054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126471 RMS 0.000055603 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.37D-05 DEPred=-1.34D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.1558D+00 1.9334D-01 Trust test= 1.02D+00 RLast= 6.44D-02 DXMaxT set to 6.87D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00205 0.00230 0.00284 0.00321 0.02165 Eigenvalues --- 0.04131 0.05128 0.05238 0.05761 0.06660 Eigenvalues --- 0.07235 0.08727 0.10741 0.11084 0.12416 Eigenvalues --- 0.13339 0.15000 0.15992 0.16208 0.16498 Eigenvalues --- 0.21709 0.22277 0.23152 0.27928 0.30179 Eigenvalues --- 0.31256 0.33153 0.34714 0.34809 0.34813 Eigenvalues --- 0.34813 0.34814 0.34830 0.35760 0.38401 Eigenvalues --- 0.48487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.98932149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17430 -0.17430 Iteration 1 RMS(Cart)= 0.00407431 RMS(Int)= 0.00002957 Iteration 2 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87063 0.00007 0.00050 0.00022 0.00072 2.87134 R2 2.75646 -0.00004 -0.00010 -0.00008 -0.00018 2.75628 R3 2.06714 -0.00008 0.00005 -0.00023 -0.00017 2.06697 R4 2.08309 0.00002 0.00008 0.00004 0.00012 2.08320 R5 2.69711 0.00010 0.00036 0.00032 0.00068 2.69779 R6 2.06983 -0.00006 0.00007 -0.00019 -0.00011 2.06971 R7 2.07702 -0.00006 0.00006 -0.00017 -0.00012 2.07690 R8 1.81821 -0.00003 0.00010 0.00005 0.00015 1.81836 R9 2.75631 0.00001 0.00003 0.00008 0.00011 2.75642 R10 1.91818 -0.00006 0.00013 -0.00011 0.00002 1.91820 R11 2.06233 -0.00001 0.00003 -0.00003 -0.00001 2.06232 R12 2.06511 -0.00007 0.00008 -0.00022 -0.00014 2.06498 R13 2.08265 -0.00000 0.00009 -0.00003 0.00006 2.08271 A1 1.92981 -0.00013 0.00001 -0.00076 -0.00075 1.92906 A2 1.89743 0.00010 0.00025 0.00069 0.00094 1.89837 A3 1.90185 -0.00006 -0.00032 -0.00074 -0.00107 1.90078 A4 1.89149 -0.00003 0.00020 -0.00033 -0.00013 1.89136 A5 1.97755 0.00011 0.00003 0.00059 0.00062 1.97817 A6 1.86311 0.00001 -0.00015 0.00063 0.00048 1.86359 A7 1.87967 0.00010 0.00023 0.00037 0.00060 1.88027 A8 1.91019 0.00008 -0.00004 0.00092 0.00088 1.91107 A9 1.91767 -0.00006 -0.00041 -0.00035 -0.00076 1.91691 A10 1.94290 -0.00010 0.00021 -0.00075 -0.00054 1.94236 A11 1.92890 -0.00005 0.00040 -0.00068 -0.00028 1.92862 A12 1.88465 0.00003 -0.00039 0.00049 0.00009 1.88474 A13 1.90210 -0.00009 -0.00012 -0.00053 -0.00065 1.90145 A14 1.97751 -0.00000 0.00051 -0.00021 0.00031 1.97781 A15 1.91119 -0.00004 0.00057 -0.00071 -0.00014 1.91105 A16 1.90794 0.00003 0.00031 -0.00004 0.00028 1.90821 A17 1.91225 -0.00001 0.00031 -0.00000 0.00031 1.91255 A18 1.91040 -0.00012 0.00020 -0.00086 -0.00065 1.90975 A19 1.98773 0.00001 -0.00024 0.00005 -0.00018 1.98754 A20 1.87910 0.00007 0.00003 0.00045 0.00048 1.87958 A21 1.89137 0.00002 -0.00024 0.00026 0.00002 1.89139 A22 1.87979 0.00004 -0.00006 0.00013 0.00007 1.87985 D1 3.09453 0.00001 -0.00249 -0.00169 -0.00418 3.09035 D2 -1.07407 -0.00001 -0.00212 -0.00183 -0.00396 -1.07803 D3 0.99255 0.00004 -0.00288 -0.00089 -0.00376 0.98879 D4 -1.11422 -0.00004 -0.00209 -0.00212 -0.00421 -1.11842 D5 1.00036 -0.00005 -0.00172 -0.00226 -0.00398 0.99638 D6 3.06699 -0.00000 -0.00247 -0.00132 -0.00379 3.06320 D7 0.91013 0.00000 -0.00231 -0.00140 -0.00370 0.90642 D8 3.02471 -0.00002 -0.00194 -0.00154 -0.00348 3.02123 D9 -1.19186 0.00003 -0.00269 -0.00059 -0.00329 -1.19514 D10 3.05964 0.00004 0.00091 -0.00307 -0.00216 3.05747 D11 -1.08866 0.00004 0.00208 -0.00377 -0.00170 -1.09035 D12 0.98160 0.00000 0.00047 -0.00326 -0.00279 0.97881 D13 3.11649 0.00000 0.00164 -0.00396 -0.00232 3.11417 D14 -1.08269 -0.00006 0.00051 -0.00418 -0.00367 -1.08637 D15 1.05220 -0.00006 0.00168 -0.00489 -0.00321 1.04899 D16 3.08418 0.00000 -0.00294 -0.01169 -0.01463 3.06956 D17 0.99018 -0.00010 -0.00316 -0.01261 -0.01577 0.97441 D18 -1.10411 -0.00004 -0.00307 -0.01228 -0.01535 -1.11945 D19 3.08221 -0.00003 0.00282 -0.00819 -0.00537 3.07684 D20 -1.14418 -0.00002 0.00316 -0.00815 -0.00499 -1.14916 D21 0.96089 -0.00005 0.00306 -0.00856 -0.00550 0.95539 D22 0.94551 0.00001 0.00151 -0.00711 -0.00560 0.93991 D23 3.00231 0.00001 0.00185 -0.00707 -0.00522 2.99709 D24 -1.17581 -0.00001 0.00175 -0.00749 -0.00573 -1.18155 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.013180 0.001800 NO RMS Displacement 0.004073 0.001200 NO Predicted change in Energy=-1.995194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001093 -0.056108 0.017185 2 6 0 -0.014445 0.011442 1.535074 3 8 0 1.337464 -0.072897 1.985959 4 1 0 1.355091 0.033410 2.942141 5 1 0 -0.482669 0.948386 1.855168 6 1 0 -0.607892 -0.820236 1.940092 7 7 0 -1.362053 -0.044532 -0.507273 8 6 0 -1.419135 0.005117 -1.963944 9 1 0 -2.458403 -0.055110 -2.291516 10 1 0 -1.016338 0.959776 -2.311017 11 1 0 -0.851390 -0.798596 -2.460313 12 1 0 -1.858463 -0.866974 -0.179360 13 1 0 0.524768 0.821562 -0.369533 14 1 0 0.580169 -0.938892 -0.295990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519450 0.000000 3 O 2.380774 1.427609 0.000000 4 H 3.225309 1.963657 0.962235 0.000000 5 H 2.149211 1.095244 2.091174 2.322941 0.000000 6 H 2.156309 1.099048 2.084474 2.363497 1.775082 7 N 1.458562 2.447521 3.674833 4.391742 2.709304 8 C 2.437102 3.770454 4.817329 5.636205 4.043803 9 H 3.371717 4.540942 5.718891 6.476245 4.701651 10 H 2.735556 4.086018 5.007075 5.837594 4.200242 11 H 2.722552 4.161701 5.008698 5.894685 4.670255 12 H 2.036162 2.666702 3.941207 4.569616 3.054119 13 H 1.093794 2.138825 2.647428 3.503970 2.445468 14 H 1.102385 2.146974 2.555530 3.468627 3.052692 6 7 8 9 10 6 H 0.000000 7 N 2.675830 0.000000 8 C 4.071955 1.458635 0.000000 9 H 4.681486 2.094188 1.091333 0.000000 10 H 4.626791 2.093239 1.092739 1.763498 0.000000 11 H 4.407190 2.154938 1.102121 1.778695 1.772391 12 H 2.461339 1.015066 2.034279 2.340994 2.930895 13 H 3.051686 2.080669 2.643386 3.655391 2.482634 14 H 2.534883 2.148662 2.769556 3.741138 3.195952 11 12 13 14 11 H 0.000000 12 H 2.494317 0.000000 13 H 2.981624 2.926962 0.000000 14 H 2.598719 2.442478 1.762860 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.001615 -0.345420 0.037694 2 6 0 1.265895 0.482534 -0.091303 3 8 0 2.378456 -0.399400 0.058593 4 1 0 3.191050 0.095649 -0.084633 5 1 0 1.280562 0.978801 -1.067552 6 1 0 1.283854 1.260238 0.685074 7 7 0 -1.180879 0.509636 -0.037252 8 6 0 -2.435210 -0.234838 -0.031955 9 1 0 -3.274493 0.462683 -0.023228 10 1 0 -2.507999 -0.830577 -0.945123 11 1 0 -2.543887 -0.919726 0.824660 12 1 0 -1.174997 1.163643 0.739021 13 1 0 -0.040894 -1.060007 -0.789475 14 1 0 0.050894 -0.936612 0.966664 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8589773 2.0672243 1.9611888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6074220216 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.09D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000644 -0.000032 -0.000007 Ang= -0.07 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) = -249.778858843 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0042 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 0.000112915 0.000002784 0.000067182 2 6 -0.000112144 0.000093243 -0.000086100 3 8 -0.000050748 -0.000057595 0.000086184 4 1 -0.000014259 0.000026193 -0.000116164 5 1 0.000064083 -0.000040754 -0.000002907 6 1 0.000065487 -0.000027442 -0.000008483 7 7 -0.000139069 -0.000021653 0.000075492 8 6 0.000076370 -0.000016259 -0.000074768 9 1 0.000014121 0.000004677 0.000051577 10 1 -0.000008058 -0.000011774 0.000009070 11 1 -0.000022233 0.000011707 0.000010455 12 1 0.000066473 0.000047392 -0.000030343 13 1 -0.000040069 -0.000021838 0.000005781 14 1 -0.000012867 0.000011319 0.000013024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139069 RMS 0.000056866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126564 RMS 0.000034513 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.45D-06 DEPred=-2.00D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 1.1558D+00 9.7570D-02 Trust test= 1.23D+00 RLast= 3.25D-02 DXMaxT set to 6.87D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00231 0.00275 0.00325 0.02156 Eigenvalues --- 0.04127 0.05085 0.05138 0.05794 0.06721 Eigenvalues --- 0.07288 0.08733 0.10719 0.11078 0.12511 Eigenvalues --- 0.13467 0.14862 0.16209 0.16370 0.16468 Eigenvalues --- 0.21584 0.22558 0.23204 0.28800 0.30333 Eigenvalues --- 0.31329 0.33649 0.34735 0.34806 0.34813 Eigenvalues --- 0.34813 0.34828 0.34955 0.36587 0.39005 Eigenvalues --- 0.48512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.19852302D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41152 -0.22935 -0.18217 Iteration 1 RMS(Cart)= 0.00186141 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87134 -0.00013 0.00082 -0.00095 -0.00013 2.87121 R2 2.75628 -0.00000 -0.00018 0.00014 -0.00004 2.75624 R3 2.06697 -0.00004 -0.00001 -0.00013 -0.00014 2.06683 R4 2.08320 -0.00002 0.00014 -0.00015 -0.00001 2.08319 R5 2.69779 -0.00007 0.00065 -0.00057 0.00008 2.69787 R6 2.06971 -0.00006 0.00003 -0.00023 -0.00020 2.06951 R7 2.07690 -0.00002 0.00001 -0.00007 -0.00007 2.07684 R8 1.81836 -0.00011 0.00017 -0.00034 -0.00017 1.81819 R9 2.75642 0.00000 0.00008 -0.00000 0.00008 2.75650 R10 1.91820 -0.00008 0.00015 -0.00028 -0.00014 1.91806 R11 2.06232 -0.00003 0.00002 -0.00011 -0.00008 2.06224 R12 2.06498 -0.00002 0.00003 -0.00008 -0.00005 2.06492 R13 2.08271 -0.00002 0.00012 -0.00016 -0.00004 2.08267 A1 1.92906 -0.00004 -0.00030 -0.00009 -0.00039 1.92867 A2 1.89837 0.00002 0.00065 -0.00022 0.00043 1.89880 A3 1.90078 0.00001 -0.00078 0.00041 -0.00036 1.90042 A4 1.89136 -0.00000 0.00016 -0.00019 -0.00003 1.89132 A5 1.97817 0.00002 0.00028 -0.00012 0.00016 1.97833 A6 1.86359 0.00000 0.00004 0.00020 0.00024 1.86382 A7 1.88027 -0.00002 0.00049 -0.00042 0.00007 1.88034 A8 1.91107 0.00002 0.00032 0.00015 0.00047 1.91155 A9 1.91691 0.00001 -0.00074 0.00048 -0.00026 1.91664 A10 1.94236 -0.00001 -0.00001 -0.00016 -0.00017 1.94219 A11 1.92862 -0.00003 0.00030 -0.00080 -0.00050 1.92812 A12 1.88474 0.00002 -0.00037 0.00076 0.00039 1.88513 A13 1.90145 -0.00003 -0.00039 0.00009 -0.00030 1.90115 A14 1.97781 -0.00005 0.00066 -0.00074 -0.00009 1.97773 A15 1.91105 0.00000 0.00054 -0.00066 -0.00012 1.91093 A16 1.90821 0.00001 0.00044 -0.00041 0.00003 1.90824 A17 1.91255 -0.00007 0.00045 -0.00080 -0.00035 1.91220 A18 1.90975 0.00001 -0.00005 0.00007 0.00001 1.90976 A19 1.98754 0.00002 -0.00032 0.00032 0.00000 1.98754 A20 1.87958 0.00002 0.00023 -0.00005 0.00018 1.87976 A21 1.89139 0.00002 -0.00024 0.00025 0.00001 1.89140 A22 1.87985 0.00001 -0.00004 0.00021 0.00017 1.88002 D1 3.09035 -0.00001 -0.00432 0.00071 -0.00361 3.08674 D2 -1.07803 -0.00002 -0.00385 0.00036 -0.00349 -1.08152 D3 0.98879 0.00003 -0.00455 0.00166 -0.00289 0.98589 D4 -1.11842 -0.00002 -0.00391 0.00030 -0.00362 -1.12204 D5 0.99638 -0.00003 -0.00344 -0.00006 -0.00350 0.99288 D6 3.06320 0.00002 -0.00414 0.00124 -0.00290 3.06029 D7 0.90642 -0.00001 -0.00393 0.00064 -0.00330 0.90313 D8 3.02123 -0.00001 -0.00346 0.00028 -0.00318 3.01805 D9 -1.19514 0.00003 -0.00416 0.00158 -0.00258 -1.19772 D10 3.05747 0.00001 0.00006 -0.00006 -0.00000 3.05747 D11 -1.09035 -0.00000 0.00147 -0.00159 -0.00012 -1.09047 D12 0.97881 0.00001 -0.00065 0.00037 -0.00028 0.97853 D13 3.11417 -0.00000 0.00076 -0.00115 -0.00039 3.11378 D14 -1.08637 0.00000 -0.00098 0.00033 -0.00065 -1.08702 D15 1.04899 -0.00001 0.00044 -0.00120 -0.00076 1.04822 D16 3.06956 -0.00001 -0.00909 -0.00123 -0.01032 3.05924 D17 0.97441 -0.00002 -0.00979 -0.00106 -0.01085 0.96357 D18 -1.11945 -0.00003 -0.00952 -0.00137 -0.01089 -1.13034 D19 3.07684 -0.00001 0.00074 0.00038 0.00112 3.07797 D20 -1.14916 -0.00002 0.00125 -0.00011 0.00114 -1.14802 D21 0.95539 0.00001 0.00094 0.00043 0.00137 0.95675 D22 0.93991 0.00002 -0.00073 0.00205 0.00132 0.94123 D23 2.99709 0.00000 -0.00022 0.00156 0.00134 2.99843 D24 -1.18155 0.00003 -0.00053 0.00209 0.00156 -1.17998 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008477 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-5.896522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000924 -0.055872 0.017097 2 6 0 -0.014703 0.010875 1.534949 3 8 0 1.336800 -0.077383 1.986438 4 1 0 1.354944 0.037652 2.941511 5 1 0 -0.480498 0.948635 1.855840 6 1 0 -0.610002 -0.819898 1.939011 7 7 0 -1.361951 -0.045202 -0.507150 8 6 0 -1.419165 0.005172 -1.963833 9 1 0 -2.458552 -0.054654 -2.290956 10 1 0 -1.016155 0.959861 -2.310487 11 1 0 -0.851883 -0.798571 -2.460637 12 1 0 -1.857427 -0.868281 -0.179653 13 1 0 0.524137 0.822257 -0.369453 14 1 0 0.580990 -0.938244 -0.296007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519382 0.000000 3 O 2.380814 1.427654 0.000000 4 H 3.224798 1.963432 0.962147 0.000000 5 H 2.149419 1.095139 2.091015 2.318926 0.000000 6 H 2.156031 1.099014 2.084135 2.366730 1.775218 7 N 1.458541 2.447118 3.674544 4.391086 2.710792 8 C 2.437051 3.770149 4.817344 5.635524 4.044889 9 H 3.371505 4.540291 5.718507 6.475336 4.702681 10 H 2.734968 4.085444 5.007578 5.835757 4.200635 11 H 2.723031 4.161824 5.008685 5.895130 4.671470 12 H 2.036007 2.666159 3.939614 4.569650 3.056199 13 H 1.093719 2.139027 2.649528 3.502617 2.444830 14 H 1.102378 2.146643 2.553798 3.468847 3.052460 6 7 8 9 10 6 H 0.000000 7 N 2.673814 0.000000 8 C 4.070342 1.458677 0.000000 9 H 4.679248 2.093941 1.091290 0.000000 10 H 4.625012 2.093263 1.092711 1.763556 0.000000 11 H 4.406344 2.154959 1.102101 1.778649 1.772460 12 H 2.459095 1.014992 2.034280 2.341141 2.930921 13 H 3.051549 2.080571 2.643123 3.654803 2.481743 14 H 2.535305 2.148749 2.769891 3.741573 3.195591 11 12 13 14 11 H 0.000000 12 H 2.493766 0.000000 13 H 2.982208 2.926738 0.000000 14 H 2.599665 2.442194 1.762950 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.001639 -0.345861 0.036309 2 6 0 1.265660 0.482423 -0.091826 3 8 0 2.378461 -0.398844 0.060609 4 1 0 3.190398 0.094544 -0.091222 5 1 0 1.281897 0.977871 -1.068349 6 1 0 1.282308 1.260418 0.684240 7 7 0 -1.180679 0.509662 -0.036414 8 6 0 -2.435194 -0.234590 -0.031867 9 1 0 -3.274062 0.463355 -0.022542 10 1 0 -2.508055 -0.829480 -0.945549 11 1 0 -2.544156 -0.920050 0.824227 12 1 0 -1.174159 1.162033 0.741132 13 1 0 -0.041725 -1.058997 -0.791973 14 1 0 0.051664 -0.938403 0.964366 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8616800 2.0673520 1.9614332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6141930269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.11D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000196 0.000004 0.000006 Ang= -0.02 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) = -249.778859469 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0042 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 0.000053962 -0.000020965 0.000111082 2 6 0.000002794 0.000023366 -0.000068687 3 8 -0.000040509 -0.000010730 0.000019441 4 1 0.000013131 0.000006178 -0.000026913 5 1 0.000010532 -0.000016586 -0.000013571 6 1 0.000009889 -0.000010232 0.000014347 7 7 -0.000072007 0.000034866 -0.000003201 8 6 0.000034901 -0.000049872 -0.000016428 9 1 -0.000005992 0.000012385 0.000007441 10 1 -0.000009763 -0.000004058 0.000002975 11 1 -0.000005117 0.000018103 0.000003499 12 1 0.000022644 0.000002887 -0.000014358 13 1 -0.000003211 -0.000000936 -0.000000569 14 1 -0.000011256 0.000015594 -0.000015058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111082 RMS 0.000029866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074985 RMS 0.000015806 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.26D-07 DEPred=-5.90D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.12D-02 DXMaxT set to 6.87D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00234 0.00261 0.00328 0.02118 Eigenvalues --- 0.04165 0.05146 0.05178 0.05729 0.06795 Eigenvalues --- 0.07276 0.08766 0.10721 0.11079 0.12606 Eigenvalues --- 0.13573 0.15098 0.16148 0.16428 0.16698 Eigenvalues --- 0.21772 0.22599 0.23276 0.28779 0.30294 Eigenvalues --- 0.31695 0.33496 0.34738 0.34801 0.34813 Eigenvalues --- 0.34814 0.34865 0.35028 0.35919 0.38130 Eigenvalues --- 0.48065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.47150007D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24030 -0.22555 -0.03045 0.01570 Iteration 1 RMS(Cart)= 0.00059536 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87121 -0.00007 -0.00007 -0.00018 -0.00024 2.87097 R2 2.75624 0.00004 -0.00000 0.00020 0.00020 2.75644 R3 2.06683 -0.00000 -0.00004 0.00002 -0.00003 2.06680 R4 2.08319 -0.00001 -0.00001 -0.00004 -0.00005 2.08314 R5 2.69787 -0.00003 -0.00000 0.00002 0.00002 2.69789 R6 2.06951 -0.00002 -0.00006 -0.00004 -0.00009 2.06942 R7 2.07684 0.00001 -0.00002 0.00003 0.00001 2.07684 R8 1.81819 -0.00003 -0.00005 0.00002 -0.00003 1.81816 R9 2.75650 0.00000 0.00002 0.00006 0.00008 2.75658 R10 1.91806 -0.00002 -0.00005 0.00002 -0.00003 1.91803 R11 2.06224 0.00000 -0.00002 0.00003 0.00000 2.06224 R12 2.06492 -0.00001 -0.00002 -0.00001 -0.00004 2.06489 R13 2.08267 -0.00002 -0.00002 -0.00005 -0.00006 2.08260 A1 1.92867 0.00002 -0.00011 0.00016 0.00006 1.92873 A2 1.89880 -0.00001 0.00009 -0.00006 0.00003 1.89883 A3 1.90042 0.00001 -0.00007 0.00019 0.00012 1.90054 A4 1.89132 -0.00001 -0.00003 -0.00007 -0.00010 1.89122 A5 1.97833 -0.00002 0.00005 -0.00014 -0.00010 1.97823 A6 1.86382 -0.00000 0.00008 -0.00009 -0.00001 1.86381 A7 1.88034 -0.00002 0.00000 -0.00006 -0.00006 1.88028 A8 1.91155 -0.00001 0.00013 -0.00016 -0.00003 1.91151 A9 1.91664 0.00002 -0.00004 0.00018 0.00014 1.91679 A10 1.94219 0.00001 -0.00007 0.00005 -0.00002 1.94217 A11 1.92812 -0.00001 -0.00016 0.00002 -0.00014 1.92798 A12 1.88513 0.00000 0.00013 -0.00002 0.00011 1.88524 A13 1.90115 0.00002 -0.00007 0.00017 0.00009 1.90125 A14 1.97773 -0.00002 -0.00006 -0.00013 -0.00019 1.97754 A15 1.91093 -0.00000 -0.00008 -0.00019 -0.00028 1.91066 A16 1.90824 -0.00000 -0.00002 -0.00024 -0.00026 1.90798 A17 1.91220 -0.00001 -0.00011 0.00002 -0.00009 1.91211 A18 1.90976 -0.00000 -0.00002 -0.00006 -0.00009 1.90968 A19 1.98754 0.00001 0.00002 0.00006 0.00008 1.98762 A20 1.87976 -0.00000 0.00005 -0.00010 -0.00006 1.87971 A21 1.89140 0.00001 0.00002 0.00010 0.00012 1.89152 A22 1.88002 -0.00000 0.00005 -0.00001 0.00003 1.88005 D1 3.08674 -0.00000 -0.00070 0.00056 -0.00014 3.08660 D2 -1.08152 -0.00000 -0.00071 0.00048 -0.00022 -1.08174 D3 0.98589 0.00001 -0.00049 0.00047 -0.00002 0.98587 D4 -1.12204 -0.00000 -0.00074 0.00053 -0.00021 -1.12225 D5 0.99288 -0.00000 -0.00074 0.00045 -0.00029 0.99259 D6 3.06029 0.00000 -0.00053 0.00044 -0.00009 3.06020 D7 0.90313 -0.00000 -0.00064 0.00050 -0.00014 0.90298 D8 3.01805 -0.00000 -0.00064 0.00042 -0.00022 3.01783 D9 -1.19772 0.00001 -0.00043 0.00041 -0.00002 -1.19774 D10 3.05747 0.00000 -0.00011 0.00103 0.00091 3.05839 D11 -1.09047 -0.00001 -0.00024 0.00048 0.00024 -1.09023 D12 0.97853 0.00000 -0.00015 0.00105 0.00090 0.97944 D13 3.11378 -0.00001 -0.00028 0.00051 0.00023 3.11401 D14 -1.08702 0.00002 -0.00026 0.00130 0.00104 -1.08598 D15 1.04822 0.00000 -0.00038 0.00075 0.00037 1.04860 D16 3.05924 -0.00002 -0.00243 -0.00064 -0.00307 3.05617 D17 0.96357 0.00000 -0.00255 -0.00043 -0.00299 0.96058 D18 -1.13034 -0.00000 -0.00257 -0.00045 -0.00302 -1.13336 D19 3.07797 0.00000 -0.00006 -0.00017 -0.00023 3.07774 D20 -1.14802 -0.00001 -0.00008 -0.00032 -0.00040 -1.14842 D21 0.95675 -0.00001 -0.00003 -0.00034 -0.00037 0.95638 D22 0.94123 0.00002 0.00010 0.00035 0.00045 0.94168 D23 2.99843 0.00000 0.00008 0.00020 0.00028 2.99870 D24 -1.17998 0.00001 0.00013 0.00018 0.00031 -1.17968 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-7.356405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001068 -0.055699 0.017230 2 6 0 -0.014813 0.010417 1.534982 3 8 0 1.336710 -0.078349 1.986344 4 1 0 1.355332 0.039031 2.941105 5 1 0 -0.480296 0.948156 1.856220 6 1 0 -0.610169 -0.820412 1.938859 7 7 0 -1.362170 -0.044695 -0.507105 8 6 0 -1.419037 0.005065 -1.963865 9 1 0 -2.458391 -0.054708 -2.291109 10 1 0 -1.015916 0.959609 -2.310731 11 1 0 -0.851718 -0.798862 -2.460254 12 1 0 -1.857565 -0.867820 -0.179646 13 1 0 0.523990 0.822558 -0.368995 14 1 0 0.580724 -0.937942 -0.296366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519253 0.000000 3 O 2.380666 1.427663 0.000000 4 H 3.224568 1.963491 0.962130 0.000000 5 H 2.149248 1.095090 2.090970 2.317976 0.000000 6 H 2.156026 1.099018 2.084047 2.367770 1.775254 7 N 1.458645 2.447147 3.674558 4.391125 2.710859 8 C 2.437020 3.770120 4.817183 5.635335 4.045207 9 H 3.371478 4.540296 5.718387 6.475286 4.703076 10 H 2.734990 4.085669 5.007701 5.835415 4.201250 11 H 2.722834 4.161400 5.008053 5.894727 4.671399 12 H 2.035899 2.665893 3.939312 4.569921 3.056042 13 H 1.093705 2.138927 2.649484 3.501686 2.444574 14 H 1.102351 2.146599 2.553660 3.469252 3.052336 6 7 8 9 10 6 H 0.000000 7 N 2.673945 0.000000 8 C 4.070250 1.458719 0.000000 9 H 4.679194 2.093913 1.091292 0.000000 10 H 4.625162 2.093224 1.092692 1.763506 0.000000 11 H 4.405792 2.155022 1.102067 1.778699 1.772438 12 H 2.458925 1.014978 2.034127 2.341029 2.930767 13 H 3.051533 2.080577 2.643342 3.654957 2.482023 14 H 2.535404 2.148753 2.769271 3.741032 3.194938 11 12 13 14 11 H 0.000000 12 H 2.493522 0.000000 13 H 2.982438 2.926608 0.000000 14 H 2.598778 2.442089 1.762910 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.001579 -0.345757 0.035877 2 6 0 1.265651 0.482510 -0.091530 3 8 0 2.378363 -0.398876 0.060962 4 1 0 3.190282 0.093809 -0.093119 5 1 0 1.282216 0.978211 -1.067865 6 1 0 1.282239 1.260199 0.684850 7 7 0 -1.180730 0.509800 -0.036725 8 6 0 -2.435132 -0.234718 -0.031608 9 1 0 -3.274070 0.463141 -0.021975 10 1 0 -2.508255 -0.829500 -0.945317 11 1 0 -2.543614 -0.920254 0.824443 12 1 0 -1.174074 1.161828 0.741090 13 1 0 -0.041526 -1.058448 -0.792776 14 1 0 0.051369 -0.938784 0.963613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8599183 2.0674551 1.9615021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6162637238 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.11D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000086 0.000001 -0.000000 Ang= -0.01 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) = -249.778859555 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0042 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 0.000005991 -0.000001941 0.000031061 2 6 0.000028809 0.000005223 -0.000018022 3 8 -0.000022523 -0.000001694 0.000004033 4 1 0.000004017 0.000000296 -0.000011935 5 1 -0.000007907 -0.000000042 0.000000230 6 1 -0.000001971 -0.000001458 0.000008944 7 7 -0.000012864 -0.000004459 -0.000008162 8 6 0.000009322 -0.000006108 0.000006480 9 1 -0.000002327 0.000004645 -0.000000408 10 1 -0.000001272 0.000004035 -0.000008282 11 1 -0.000000435 0.000002770 0.000003262 12 1 -0.000001969 -0.000007074 0.000003730 13 1 0.000007966 0.000004762 0.000000189 14 1 -0.000004837 0.000001045 -0.000011120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031061 RMS 0.000009602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020487 RMS 0.000006136 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.61D-08 DEPred=-7.36D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.65D-03 DXMaxT set to 6.87D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00239 0.00247 0.00332 0.02122 Eigenvalues --- 0.04136 0.05148 0.05252 0.05835 0.06813 Eigenvalues --- 0.07222 0.08661 0.10708 0.11078 0.12572 Eigenvalues --- 0.13347 0.15021 0.16305 0.16476 0.16657 Eigenvalues --- 0.21692 0.22162 0.23268 0.27999 0.30049 Eigenvalues --- 0.31221 0.33621 0.34691 0.34778 0.34811 Eigenvalues --- 0.34816 0.34892 0.34985 0.36079 0.38867 Eigenvalues --- 0.48579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.22450381D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04100 0.10353 -0.19543 0.02388 0.02702 Iteration 1 RMS(Cart)= 0.00020254 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87097 -0.00002 -0.00014 0.00008 -0.00007 2.87091 R2 2.75644 0.00001 0.00003 0.00002 0.00005 2.75649 R3 2.06680 0.00001 -0.00002 0.00004 0.00002 2.06682 R4 2.08314 -0.00000 -0.00002 0.00002 -0.00001 2.08314 R5 2.69789 -0.00002 -0.00008 0.00003 -0.00005 2.69784 R6 2.06942 0.00000 -0.00004 0.00004 0.00000 2.06942 R7 2.07684 0.00001 -0.00001 0.00003 0.00001 2.07686 R8 1.81816 -0.00001 -0.00005 0.00002 -0.00003 1.81814 R9 2.75658 -0.00000 0.00000 0.00000 0.00001 2.75659 R10 1.91803 0.00001 -0.00004 0.00006 0.00002 1.91805 R11 2.06224 0.00000 -0.00002 0.00002 0.00001 2.06225 R12 2.06489 0.00001 -0.00002 0.00002 0.00001 2.06490 R13 2.08260 -0.00000 -0.00003 0.00001 -0.00001 2.08259 A1 1.92873 0.00001 -0.00002 0.00006 0.00005 1.92878 A2 1.89883 -0.00001 -0.00002 -0.00002 -0.00004 1.89879 A3 1.90054 0.00001 0.00006 0.00003 0.00009 1.90063 A4 1.89122 0.00000 -0.00003 0.00004 0.00001 1.89123 A5 1.97823 -0.00001 -0.00002 -0.00006 -0.00008 1.97816 A6 1.86381 -0.00000 0.00003 -0.00006 -0.00003 1.86378 A7 1.88028 -0.00001 -0.00006 0.00003 -0.00003 1.88026 A8 1.91151 -0.00000 0.00003 -0.00005 -0.00002 1.91149 A9 1.91679 0.00001 0.00007 0.00000 0.00007 1.91686 A10 1.94217 0.00001 -0.00003 0.00006 0.00003 1.94220 A11 1.92798 -0.00000 -0.00013 0.00010 -0.00003 1.92796 A12 1.88524 -0.00000 0.00012 -0.00015 -0.00003 1.88521 A13 1.90125 0.00001 0.00001 0.00003 0.00004 1.90129 A14 1.97754 -0.00001 -0.00012 0.00005 -0.00007 1.97747 A15 1.91066 0.00000 -0.00011 0.00007 -0.00004 1.91062 A16 1.90798 0.00000 -0.00007 0.00006 -0.00001 1.90797 A17 1.91211 -0.00000 -0.00012 0.00011 -0.00001 1.91210 A18 1.90968 0.00001 -0.00000 0.00003 0.00003 1.90971 A19 1.98762 -0.00000 0.00005 -0.00006 -0.00001 1.98761 A20 1.87971 -0.00001 -0.00001 -0.00004 -0.00004 1.87966 A21 1.89152 0.00000 0.00004 -0.00001 0.00003 1.89155 A22 1.88005 -0.00000 0.00003 -0.00004 -0.00001 1.88004 D1 3.08660 -0.00000 0.00007 0.00010 0.00017 3.08677 D2 -1.08174 -0.00000 0.00002 0.00017 0.00018 -1.08156 D3 0.98587 -0.00000 0.00022 -0.00004 0.00018 0.98605 D4 -1.12225 0.00000 0.00001 0.00018 0.00018 -1.12207 D5 0.99259 0.00000 -0.00005 0.00024 0.00019 0.99278 D6 3.06020 0.00000 0.00015 0.00004 0.00019 3.06039 D7 0.90298 0.00000 0.00006 0.00011 0.00017 0.90316 D8 3.01783 0.00000 0.00001 0.00018 0.00019 3.01801 D9 -1.19774 0.00000 0.00021 -0.00003 0.00018 -1.19756 D10 3.05839 -0.00000 0.00001 -0.00011 -0.00011 3.05828 D11 -1.09023 -0.00000 -0.00024 0.00005 -0.00019 -1.09042 D12 0.97944 -0.00000 0.00007 -0.00016 -0.00009 0.97935 D13 3.11401 -0.00000 -0.00018 0.00001 -0.00017 3.11383 D14 -1.08598 0.00000 0.00006 -0.00007 -0.00001 -1.08599 D15 1.04860 0.00000 -0.00019 0.00010 -0.00009 1.04850 D16 3.05617 -0.00000 -0.00042 -0.00011 -0.00053 3.05564 D17 0.96058 -0.00000 -0.00040 -0.00011 -0.00051 0.96008 D18 -1.13336 0.00000 -0.00044 -0.00003 -0.00047 -1.13383 D19 3.07774 0.00000 -0.00001 0.00012 0.00011 3.07784 D20 -1.14842 -0.00000 -0.00009 0.00016 0.00007 -1.14835 D21 0.95638 -0.00000 -0.00001 0.00009 0.00008 0.95646 D22 0.94168 0.00000 0.00026 -0.00005 0.00021 0.94188 D23 2.99870 0.00000 0.00018 -0.00001 0.00017 2.99887 D24 -1.17968 0.00000 0.00026 -0.00008 0.00018 -1.17950 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-7.763526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4586 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4277 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,6) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9621 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4587 -DE/DX = 0.0 ! ! R10 R(7,12) 1.015 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0913 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0927 -DE/DX = 0.0 ! ! R13 R(8,11) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5082 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.795 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.893 -DE/DX = 0.0 ! ! A4 A(7,1,13) 108.3591 -DE/DX = 0.0 ! ! A5 A(7,1,14) 113.3444 -DE/DX = 0.0 ! ! A6 A(13,1,14) 106.7887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7324 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.5217 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8238 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.278 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.4653 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.0161 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9334 -DE/DX = 0.0 ! ! A14 A(1,7,8) 113.3046 -DE/DX = 0.0 ! ! A15 A(1,7,12) 109.4725 -DE/DX = 0.0 ! ! A16 A(8,7,12) 109.3191 -DE/DX = 0.0 ! ! A17 A(7,8,9) 109.5559 -DE/DX = 0.0 ! ! A18 A(7,8,10) 109.4165 -DE/DX = 0.0 ! ! A19 A(7,8,11) 113.8823 -DE/DX = 0.0 ! ! A20 A(9,8,10) 107.6994 -DE/DX = 0.0 ! ! A21 A(9,8,11) 108.3763 -DE/DX = 0.0 ! ! A22 A(10,8,11) 107.7191 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.8492 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -61.9792 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 56.4863 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -64.3004 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 56.8712 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 175.3367 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 51.7372 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) 172.9088 -DE/DX = 0.0 ! ! D9 D(14,1,2,6) -68.6257 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 175.2326 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) -62.4655 -DE/DX = 0.0 ! ! D12 D(13,1,7,8) 56.1176 -DE/DX = 0.0 ! ! D13 D(13,1,7,12) 178.4195 -DE/DX = 0.0 ! ! D14 D(14,1,7,8) -62.2218 -DE/DX = 0.0 ! ! D15 D(14,1,7,12) 60.0801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 175.1054 -DE/DX = 0.0 ! ! D17 D(5,2,3,4) 55.0374 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -64.9367 -DE/DX = 0.0 ! ! D19 D(1,7,8,9) 176.3412 -DE/DX = 0.0 ! ! D20 D(1,7,8,10) -65.7998 -DE/DX = 0.0 ! ! D21 D(1,7,8,11) 54.7967 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 53.9541 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 171.813 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -67.5905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001068 -0.055699 0.017230 2 6 0 -0.014813 0.010417 1.534982 3 8 0 1.336710 -0.078349 1.986344 4 1 0 1.355332 0.039031 2.941105 5 1 0 -0.480296 0.948156 1.856220 6 1 0 -0.610169 -0.820412 1.938859 7 7 0 -1.362170 -0.044695 -0.507105 8 6 0 -1.419037 0.005065 -1.963865 9 1 0 -2.458391 -0.054708 -2.291109 10 1 0 -1.015916 0.959609 -2.310731 11 1 0 -0.851718 -0.798862 -2.460254 12 1 0 -1.857565 -0.867820 -0.179646 13 1 0 0.523990 0.822558 -0.368995 14 1 0 0.580724 -0.937942 -0.296366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519253 0.000000 3 O 2.380666 1.427663 0.000000 4 H 3.224568 1.963491 0.962130 0.000000 5 H 2.149248 1.095090 2.090970 2.317976 0.000000 6 H 2.156026 1.099018 2.084047 2.367770 1.775254 7 N 1.458645 2.447147 3.674558 4.391125 2.710859 8 C 2.437020 3.770120 4.817183 5.635335 4.045207 9 H 3.371478 4.540296 5.718387 6.475286 4.703076 10 H 2.734990 4.085669 5.007701 5.835415 4.201250 11 H 2.722834 4.161400 5.008053 5.894727 4.671399 12 H 2.035899 2.665893 3.939312 4.569921 3.056042 13 H 1.093705 2.138927 2.649484 3.501686 2.444574 14 H 1.102351 2.146599 2.553660 3.469252 3.052336 6 7 8 9 10 6 H 0.000000 7 N 2.673945 0.000000 8 C 4.070250 1.458719 0.000000 9 H 4.679194 2.093913 1.091292 0.000000 10 H 4.625162 2.093224 1.092692 1.763506 0.000000 11 H 4.405792 2.155022 1.102067 1.778699 1.772438 12 H 2.458925 1.014978 2.034127 2.341029 2.930767 13 H 3.051533 2.080577 2.643342 3.654957 2.482023 14 H 2.535404 2.148753 2.769271 3.741032 3.194938 11 12 13 14 11 H 0.000000 12 H 2.493522 0.000000 13 H 2.982438 2.926608 0.000000 14 H 2.598778 2.442089 1.762910 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.001579 -0.345757 0.035877 2 6 0 1.265651 0.482510 -0.091530 3 8 0 2.378363 -0.398876 0.060962 4 1 0 3.190282 0.093809 -0.093119 5 1 0 1.282216 0.978211 -1.067865 6 1 0 1.282239 1.260199 0.684850 7 7 0 -1.180730 0.509800 -0.036725 8 6 0 -2.435132 -0.234718 -0.031608 9 1 0 -3.274070 0.463141 -0.021975 10 1 0 -2.508255 -0.829500 -0.945317 11 1 0 -2.543614 -0.920254 0.824443 12 1 0 -1.174074 1.161828 0.741090 13 1 0 -0.041526 -1.058448 -0.792776 14 1 0 0.051369 -0.938784 0.963613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8599183 2.0674551 1.9615021 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12693 -14.30172 -10.21711 -10.19028 -10.18712 Alpha occ. eigenvalues -- -1.02623 -0.90741 -0.74474 -0.65862 -0.60842 Alpha occ. eigenvalues -- -0.52474 -0.49384 -0.46342 -0.43618 -0.43193 Alpha occ. eigenvalues -- -0.38686 -0.37726 -0.36492 -0.33772 -0.28258 Alpha occ. eigenvalues -- -0.23216 Alpha virt. eigenvalues -- -0.00080 0.00563 0.02165 0.03524 0.03925 Alpha virt. eigenvalues -- 0.05647 0.06414 0.07682 0.08250 0.09109 Alpha virt. eigenvalues -- 0.11505 0.12562 0.13501 0.15956 0.16061 Alpha virt. eigenvalues -- 0.16764 0.17943 0.18759 0.19273 0.20090 Alpha virt. eigenvalues -- 0.20916 0.21475 0.23227 0.23622 0.24573 Alpha virt. eigenvalues -- 0.25344 0.25793 0.26719 0.28143 0.29693 Alpha virt. eigenvalues -- 0.31404 0.35197 0.35903 0.40358 0.40686 Alpha virt. eigenvalues -- 0.43500 0.45907 0.47727 0.51086 0.53082 Alpha virt. eigenvalues -- 0.56027 0.56604 0.57111 0.60364 0.61318 Alpha virt. eigenvalues -- 0.62704 0.64216 0.65200 0.65919 0.67074 Alpha virt. eigenvalues -- 0.68669 0.70735 0.73380 0.75853 0.77482 Alpha virt. eigenvalues -- 0.79920 0.82713 0.89726 0.92472 0.93226 Alpha virt. eigenvalues -- 0.95500 1.00760 1.01340 1.03130 1.06211 Alpha virt. eigenvalues -- 1.07086 1.08303 1.10095 1.14773 1.20247 Alpha virt. eigenvalues -- 1.21117 1.24737 1.25414 1.27953 1.31297 Alpha virt. eigenvalues -- 1.32144 1.38107 1.42403 1.45539 1.47226 Alpha virt. eigenvalues -- 1.53280 1.54353 1.57515 1.59780 1.70601 Alpha virt. eigenvalues -- 1.71358 1.71680 1.76233 1.78511 1.81552 Alpha virt. eigenvalues -- 1.84617 1.89106 1.95466 1.97158 1.99635 Alpha virt. eigenvalues -- 2.06786 2.07942 2.12525 2.16662 2.18969 Alpha virt. eigenvalues -- 2.21356 2.23283 2.26368 2.30708 2.32246 Alpha virt. eigenvalues -- 2.33502 2.35219 2.38151 2.42634 2.43109 Alpha virt. eigenvalues -- 2.47796 2.51907 2.62911 2.64971 2.65862 Alpha virt. eigenvalues -- 2.68614 2.70637 2.74741 2.77112 2.82651 Alpha virt. eigenvalues -- 2.85202 2.92276 2.97895 3.09133 3.18901 Alpha virt. eigenvalues -- 3.25715 3.26874 3.30776 3.35506 3.36155 Alpha virt. eigenvalues -- 3.38776 3.42887 3.48490 3.48918 3.50609 Alpha virt. eigenvalues -- 3.56851 3.57789 3.60421 3.65044 3.68008 Alpha virt. eigenvalues -- 3.83063 3.91402 4.16503 4.18345 4.20660 Alpha virt. eigenvalues -- 4.24082 4.26424 4.47486 4.91714 4.99857 Alpha virt. eigenvalues -- 5.01258 5.11716 5.17315 5.21501 5.33357 Alpha virt. eigenvalues -- 5.35403 5.44277 5.81489 6.87839 6.98946 Alpha virt. eigenvalues -- 7.02285 7.15777 7.32805 23.91991 23.93968 Alpha virt. eigenvalues -- 24.06108 35.59045 49.94523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100049 0.207148 -0.046461 -0.010760 -0.048729 -0.070489 2 C 0.207148 4.942456 0.174201 0.018338 0.437046 0.445071 3 O -0.046461 0.174201 8.143416 0.231898 -0.041275 -0.044599 4 H -0.010760 0.018338 0.231898 0.517270 -0.009557 -0.006019 5 H -0.048729 0.437046 -0.041275 -0.009557 0.609542 -0.060498 6 H -0.070489 0.445071 -0.044599 -0.006019 -0.060498 0.648778 7 N 0.326306 -0.064239 0.005542 -0.000674 0.007213 -0.009815 8 C -0.148865 0.007105 0.003704 -0.001165 -0.000857 0.002139 9 H 0.011131 0.002057 0.000044 -0.000002 -0.000001 0.000064 10 H -0.014917 0.002931 -0.000043 0.000004 0.000005 -0.000004 11 H 0.005094 -0.002935 0.000062 0.000000 0.000006 0.000112 12 H -0.047005 -0.004691 -0.000548 -0.000021 -0.001079 0.007930 13 H 0.425395 -0.038445 0.006525 -0.000666 -0.011028 0.009050 14 H 0.437570 -0.057273 0.005015 -0.000703 0.008378 -0.007767 7 8 9 10 11 12 1 C 0.326306 -0.148865 0.011131 -0.014917 0.005094 -0.047005 2 C -0.064239 0.007105 0.002057 0.002931 -0.002935 -0.004691 3 O 0.005542 0.003704 0.000044 -0.000043 0.000062 -0.000548 4 H -0.000674 -0.001165 -0.000002 0.000004 0.000000 -0.000021 5 H 0.007213 -0.000857 -0.000001 0.000005 0.000006 -0.001079 6 H -0.009815 0.002139 0.000064 -0.000004 0.000112 0.007930 7 N 6.647639 0.303318 -0.033522 -0.042939 -0.082889 0.357122 8 C 0.303318 4.841422 0.402900 0.427219 0.418571 -0.023509 9 H -0.033522 0.402900 0.573995 -0.023642 -0.036789 -0.007008 10 H -0.042939 0.427219 -0.023642 0.576394 -0.048531 0.008020 11 H -0.082889 0.418571 -0.036789 -0.048531 0.643218 -0.003736 12 H 0.357122 -0.023509 -0.007008 0.008020 -0.003736 0.534359 13 H -0.055960 0.002271 0.000333 0.006727 -0.003365 0.010577 14 H -0.077549 0.001393 -0.000444 -0.002906 0.017042 -0.007894 13 14 1 C 0.425395 0.437570 2 C -0.038445 -0.057273 3 O 0.006525 0.005015 4 H -0.000666 -0.000703 5 H -0.011028 0.008378 6 H 0.009050 -0.007767 7 N -0.055960 -0.077549 8 C 0.002271 0.001393 9 H 0.000333 -0.000444 10 H 0.006727 -0.002906 11 H -0.003365 0.017042 12 H 0.010577 -0.007894 13 H 0.599830 -0.050235 14 H -0.050235 0.640573 Mulliken charges: 1 1 C -0.125468 2 C -0.068771 3 O -0.437481 4 H 0.262056 5 H 0.110835 6 H 0.086046 7 N -0.279553 8 C -0.235646 9 H 0.110884 10 H 0.111682 11 H 0.094141 12 H 0.177482 13 H 0.098992 14 H 0.094801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068325 2 C 0.128110 3 O -0.175425 7 N -0.102071 8 C 0.081060 Electronic spatial extent (au): = 632.4457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0216 Y= 1.1760 Z= 0.5230 Tot= 1.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6480 YY= -34.1038 ZZ= -33.2070 XY= 4.5303 XZ= -2.2953 YZ= 2.0936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3383 YY= -2.1175 ZZ= -1.2208 XY= 4.5303 XZ= -2.2953 YZ= 2.0936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3369 YYY= 1.0899 ZZZ= 0.4558 XYY= 0.9640 XXY= 11.5961 XXZ= -2.7024 XZZ= 2.0874 YZZ= 0.1184 YYZ= 2.0813 XYZ= -2.5467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -560.6845 YYYY= -102.0485 ZZZZ= -59.6818 XXXY= 17.2902 XXXZ= -9.2740 YYYX= -2.7411 YYYZ= 5.0945 ZZZX= -1.8712 ZZZY= 2.8209 XXYY= -132.4611 XXZZ= -125.7801 YYZZ= -25.2233 XXYZ= 3.8328 YYXZ= -2.1841 ZZXY= 1.5058 N-N= 1.876162637238D+02 E-N=-9.584559569785D+02 KE= 2.487415405029D+02 B after Tr= 0.003167 0.052599 -0.001857 Rot= 0.999979 0.000040 -0.001809 -0.006211 Ang= 0.74 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 N,1,B6,2,A5,3,D4,0 C,7,B7,1,A6,2,D5,0 H,8,B8,7,A7,1,D6,0 H,8,B9,7,A8,1,D7,0 H,8,B10,7,A9,1,D8,0 H,7,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.51925344 B2=1.42766337 B3=0.96212953 B4=1.09509033 B5=1.09901823 B6=1.45864526 B7=1.45871858 B8=1.09129165 B9=1.09269201 B10=1.10206657 B11=1.01497804 B12=1.093705 B13=1.10235116 A1=107.73236659 A2=108.93344704 A3=109.52173028 A4=109.82375311 A5=110.50820429 A6=113.30459682 A7=109.55588503 A8=109.41654143 A9=113.88232209 A10=109.47247753 A11=108.79500539 A12=108.89302812 D1=175.10535869 D2=121.17160467 D3=-120.36288503 D4=176.8491515 D5=175.23259976 D6=176.34123724 D7=-65.79982961 D8=54.79667422 D9=-62.46549775 D10=-64.3003789 D11=51.73721571 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\01-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413\\C3H9ON 2-me thylaminoethanol 413 K\\0,1\C,-0.0010683222,-0.0556989832,0.0172304917 \C,-0.0148133408,0.0104165054,1.5349823958\O,1.3367102891,-0.078348553 5,1.986344048\H,1.3553317206,0.0390311724,2.9411050003\H,-0.4802963882 ,0.9481557587,1.8562197877\H,-0.6101694336,-0.8204117512,1.9388593716\ N,-1.3621698871,-0.0446953859,-0.5071047427\C,-1.419036845,0.005064995 6,-1.9638648299\H,-2.4583905559,-0.0547079519,-2.2911086636\H,-1.01591 64717,0.9596085224,-2.3107314446\H,-0.8517183083,-0.7988619132,-2.4602 537144\H,-1.857565323,-0.8678204402,-0.179646465\H,0.5239896471,0.8225 577737,-0.3689945955\H,0.5807244457,-0.9379419082,-0.2963658702\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-249.7788596\RMSD=9.553e-09\RMSF=9.60 2e-06\Dipole=-0.3797021,-0.2388233,0.2351035\Quadrupole=-3.7103397,-0. 6874269,4.3977666,2.0447015,0.5205841,0.4114244\PG=C01 [X(C3H9N1O1)]\\ @ The archive entry for this job was punched. EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 9 minutes 32.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 33.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 17:31:26 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=1,112=413000/1,3; 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-1704971/385370/Gau-567394.chk" --------------------------------- C3H9ON 2-methylaminoethanol 413 K --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0010683222,-0.0556989832,0.0172304917 C,0,-0.0148133408,0.0104165054,1.5349823958 O,0,1.3367102891,-0.0783485535,1.986344048 H,0,1.3553317206,0.0390311724,2.9411050003 H,0,-0.4802963882,0.9481557587,1.8562197877 H,0,-0.6101694336,-0.8204117512,1.9388593716 N,0,-1.3621698871,-0.0446953859,-0.5071047427 C,0,-1.419036845,0.0050649956,-1.9638648299 H,0,-2.4583905559,-0.0547079519,-2.2911086636 H,0,-1.0159164717,0.9596085224,-2.3107314446 H,0,-0.8517183083,-0.7988619132,-2.4602537144 H,0,-1.857565323,-0.8678204402,-0.179646465 H,0,0.5239896471,0.8225577737,-0.3689945955 H,0,0.5807244457,-0.9379419082,-0.2963658702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4586 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4277 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0951 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.099 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9621 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4587 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.015 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.1021 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.5082 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 108.795 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.893 calculate D2E/DX2 analytically ! ! A4 A(7,1,13) 108.3591 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 113.3444 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 106.7887 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7324 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.5217 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.8238 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.278 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.4653 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.0161 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9334 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 113.3046 calculate D2E/DX2 analytically ! ! A15 A(1,7,12) 109.4725 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 109.3191 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 109.5559 calculate D2E/DX2 analytically ! ! A18 A(7,8,10) 109.4165 calculate D2E/DX2 analytically ! ! A19 A(7,8,11) 113.8823 calculate D2E/DX2 analytically ! ! A20 A(9,8,10) 107.6994 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 108.3763 calculate D2E/DX2 analytically ! ! A22 A(10,8,11) 107.7191 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.8492 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -61.9792 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 56.4863 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -64.3004 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 56.8712 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 175.3367 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 51.7372 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) 172.9088 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,6) -68.6257 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 175.2326 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,12) -62.4655 calculate D2E/DX2 analytically ! ! D12 D(13,1,7,8) 56.1176 calculate D2E/DX2 analytically ! ! D13 D(13,1,7,12) 178.4195 calculate D2E/DX2 analytically ! ! D14 D(14,1,7,8) -62.2218 calculate D2E/DX2 analytically ! ! D15 D(14,1,7,12) 60.0801 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 175.1054 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,4) 55.0374 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,4) -64.9367 calculate D2E/DX2 analytically ! ! D19 D(1,7,8,9) 176.3412 calculate D2E/DX2 analytically ! ! D20 D(1,7,8,10) -65.7998 calculate D2E/DX2 analytically ! ! D21 D(1,7,8,11) 54.7967 calculate D2E/DX2 analytically ! ! D22 D(12,7,8,9) 53.9541 calculate D2E/DX2 analytically ! ! D23 D(12,7,8,10) 171.813 calculate D2E/DX2 analytically ! ! D24 D(12,7,8,11) -67.5905 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 -0.001068 -0.055699 0.017230 2 6 0 -0.014813 0.010417 1.534982 3 8 0 1.336710 -0.078349 1.986344 4 1 0 1.355332 0.039031 2.941105 5 1 0 -0.480296 0.948156 1.856220 6 1 0 -0.610169 -0.820412 1.938859 7 7 0 -1.362170 -0.044695 -0.507105 8 6 0 -1.419037 0.005065 -1.963865 9 1 0 -2.458391 -0.054708 -2.291109 10 1 0 -1.015916 0.959609 -2.310731 11 1 0 -0.851718 -0.798862 -2.460254 12 1 0 -1.857565 -0.867820 -0.179646 13 1 0 0.523990 0.822558 -0.368995 14 1 0 0.580724 -0.937942 -0.296366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519253 0.000000 3 O 2.380666 1.427663 0.000000 4 H 3.224568 1.963491 0.962130 0.000000 5 H 2.149248 1.095090 2.090970 2.317976 0.000000 6 H 2.156026 1.099018 2.084047 2.367770 1.775254 7 N 1.458645 2.447147 3.674558 4.391125 2.710859 8 C 2.437020 3.770120 4.817183 5.635335 4.045207 9 H 3.371478 4.540296 5.718387 6.475286 4.703076 10 H 2.734990 4.085669 5.007701 5.835415 4.201250 11 H 2.722834 4.161400 5.008053 5.894727 4.671399 12 H 2.035899 2.665893 3.939312 4.569921 3.056042 13 H 1.093705 2.138927 2.649484 3.501686 2.444574 14 H 1.102351 2.146599 2.553660 3.469252 3.052336 6 7 8 9 10 6 H 0.000000 7 N 2.673945 0.000000 8 C 4.070250 1.458719 0.000000 9 H 4.679194 2.093913 1.091292 0.000000 10 H 4.625162 2.093224 1.092692 1.763506 0.000000 11 H 4.405792 2.155022 1.102067 1.778699 1.772438 12 H 2.458925 1.014978 2.034127 2.341029 2.930767 13 H 3.051533 2.080577 2.643342 3.654957 2.482023 14 H 2.535404 2.148753 2.769271 3.741032 3.194938 11 12 13 14 11 H 0.000000 12 H 2.493522 0.000000 13 H 2.982438 2.926608 0.000000 14 H 2.598778 2.442089 1.762910 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 -0.001579 -0.345757 0.035877 2 6 0 1.265651 0.482510 -0.091530 3 8 0 2.378363 -0.398876 0.060962 4 1 0 3.190282 0.093809 -0.093119 5 1 0 1.282216 0.978211 -1.067865 6 1 0 1.282239 1.260199 0.684850 7 7 0 -1.180730 0.509800 -0.036725 8 6 0 -2.435132 -0.234718 -0.031608 9 1 0 -3.274070 0.463141 -0.021975 10 1 0 -2.508255 -0.829500 -0.945317 11 1 0 -2.543614 -0.920254 0.824443 12 1 0 -1.174074 1.161828 0.741090 13 1 0 -0.041526 -1.058448 -0.792776 14 1 0 0.051369 -0.938784 0.963613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8599183 2.0674551 1.9615021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6162637238 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 5.11D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385370/Gau-567394.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) = -249.778859555 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.37949794D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.84D-15 2.22D-09 XBig12= 3.29D+01 1.64D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.84D-15 2.22D-09 XBig12= 2.76D+00 4.31D-01. 42 vectors produced by pass 2 Test12= 7.84D-15 2.22D-09 XBig12= 4.22D-02 4.07D-02. 42 vectors produced by pass 3 Test12= 7.84D-15 2.22D-09 XBig12= 1.86D-04 3.08D-03. 42 vectors produced by pass 4 Test12= 7.84D-15 2.22D-09 XBig12= 2.66D-07 5.90D-05. 24 vectors produced by pass 5 Test12= 7.84D-15 2.22D-09 XBig12= 2.38D-10 1.87D-06. 4 vectors produced by pass 6 Test12= 7.84D-15 2.22D-09 XBig12= 1.83D-13 5.04D-08. 1 vectors produced by pass 7 Test12= 7.84D-15 2.22D-09 XBig12= 1.62D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 239 with 45 vectors. Isotropic polarizability for W= 0.000000 53.02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12693 -14.30172 -10.21711 -10.19028 -10.18712 Alpha occ. eigenvalues -- -1.02622 -0.90741 -0.74474 -0.65862 -0.60842 Alpha occ. eigenvalues -- -0.52474 -0.49384 -0.46342 -0.43618 -0.43193 Alpha occ. eigenvalues -- -0.38686 -0.37726 -0.36492 -0.33772 -0.28258 Alpha occ. eigenvalues -- -0.23216 Alpha virt. eigenvalues -- -0.00080 0.00563 0.02165 0.03524 0.03925 Alpha virt. eigenvalues -- 0.05647 0.06414 0.07682 0.08250 0.09109 Alpha virt. eigenvalues -- 0.11505 0.12562 0.13501 0.15956 0.16061 Alpha virt. eigenvalues -- 0.16764 0.17943 0.18759 0.19273 0.20090 Alpha virt. eigenvalues -- 0.20916 0.21475 0.23227 0.23622 0.24573 Alpha virt. eigenvalues -- 0.25344 0.25793 0.26719 0.28143 0.29693 Alpha virt. eigenvalues -- 0.31404 0.35197 0.35903 0.40358 0.40686 Alpha virt. eigenvalues -- 0.43500 0.45907 0.47727 0.51086 0.53082 Alpha virt. eigenvalues -- 0.56027 0.56604 0.57111 0.60364 0.61318 Alpha virt. eigenvalues -- 0.62704 0.64216 0.65200 0.65919 0.67074 Alpha virt. eigenvalues -- 0.68669 0.70735 0.73380 0.75853 0.77482 Alpha virt. eigenvalues -- 0.79920 0.82713 0.89726 0.92472 0.93226 Alpha virt. eigenvalues -- 0.95500 1.00760 1.01340 1.03130 1.06211 Alpha virt. eigenvalues -- 1.07086 1.08303 1.10095 1.14773 1.20247 Alpha virt. eigenvalues -- 1.21117 1.24737 1.25414 1.27953 1.31297 Alpha virt. eigenvalues -- 1.32144 1.38107 1.42403 1.45539 1.47226 Alpha virt. eigenvalues -- 1.53280 1.54353 1.57515 1.59780 1.70601 Alpha virt. eigenvalues -- 1.71358 1.71680 1.76233 1.78511 1.81552 Alpha virt. eigenvalues -- 1.84617 1.89106 1.95466 1.97158 1.99635 Alpha virt. eigenvalues -- 2.06786 2.07942 2.12525 2.16662 2.18969 Alpha virt. eigenvalues -- 2.21356 2.23283 2.26368 2.30708 2.32246 Alpha virt. eigenvalues -- 2.33502 2.35219 2.38151 2.42634 2.43109 Alpha virt. eigenvalues -- 2.47796 2.51907 2.62911 2.64971 2.65862 Alpha virt. eigenvalues -- 2.68614 2.70637 2.74741 2.77112 2.82651 Alpha virt. eigenvalues -- 2.85202 2.92276 2.97895 3.09133 3.18901 Alpha virt. eigenvalues -- 3.25715 3.26874 3.30776 3.35506 3.36155 Alpha virt. eigenvalues -- 3.38776 3.42887 3.48490 3.48918 3.50609 Alpha virt. eigenvalues -- 3.56851 3.57789 3.60421 3.65044 3.68008 Alpha virt. eigenvalues -- 3.83063 3.91402 4.16503 4.18345 4.20660 Alpha virt. eigenvalues -- 4.24082 4.26424 4.47486 4.91714 4.99857 Alpha virt. eigenvalues -- 5.01258 5.11716 5.17315 5.21501 5.33357 Alpha virt. eigenvalues -- 5.35403 5.44277 5.81489 6.87839 6.98946 Alpha virt. eigenvalues -- 7.02285 7.15777 7.32805 23.91991 23.93968 Alpha virt. eigenvalues -- 24.06108 35.59045 49.94523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100049 0.207148 -0.046461 -0.010760 -0.048729 -0.070489 2 C 0.207148 4.942456 0.174201 0.018338 0.437046 0.445071 3 O -0.046461 0.174201 8.143416 0.231898 -0.041275 -0.044599 4 H -0.010760 0.018338 0.231898 0.517270 -0.009557 -0.006019 5 H -0.048729 0.437046 -0.041275 -0.009557 0.609542 -0.060498 6 H -0.070489 0.445071 -0.044599 -0.006019 -0.060498 0.648779 7 N 0.326306 -0.064239 0.005542 -0.000674 0.007213 -0.009815 8 C -0.148865 0.007105 0.003704 -0.001165 -0.000857 0.002139 9 H 0.011131 0.002057 0.000044 -0.000002 -0.000001 0.000064 10 H -0.014917 0.002931 -0.000043 0.000004 0.000005 -0.000004 11 H 0.005094 -0.002935 0.000062 0.000000 0.000006 0.000112 12 H -0.047005 -0.004691 -0.000548 -0.000021 -0.001079 0.007930 13 H 0.425395 -0.038445 0.006525 -0.000666 -0.011028 0.009050 14 H 0.437570 -0.057273 0.005015 -0.000703 0.008378 -0.007767 7 8 9 10 11 12 1 C 0.326306 -0.148865 0.011131 -0.014917 0.005094 -0.047005 2 C -0.064239 0.007105 0.002057 0.002931 -0.002935 -0.004691 3 O 0.005542 0.003704 0.000044 -0.000043 0.000062 -0.000548 4 H -0.000674 -0.001165 -0.000002 0.000004 0.000000 -0.000021 5 H 0.007213 -0.000857 -0.000001 0.000005 0.000006 -0.001079 6 H -0.009815 0.002139 0.000064 -0.000004 0.000112 0.007930 7 N 6.647639 0.303318 -0.033521 -0.042939 -0.082889 0.357122 8 C 0.303318 4.841422 0.402900 0.427219 0.418571 -0.023509 9 H -0.033521 0.402900 0.573995 -0.023642 -0.036789 -0.007008 10 H -0.042939 0.427219 -0.023642 0.576394 -0.048531 0.008020 11 H -0.082889 0.418571 -0.036789 -0.048531 0.643217 -0.003736 12 H 0.357122 -0.023509 -0.007008 0.008020 -0.003736 0.534359 13 H -0.055960 0.002271 0.000333 0.006727 -0.003365 0.010577 14 H -0.077549 0.001393 -0.000444 -0.002906 0.017042 -0.007894 13 14 1 C 0.425395 0.437570 2 C -0.038445 -0.057273 3 O 0.006525 0.005015 4 H -0.000666 -0.000703 5 H -0.011028 0.008378 6 H 0.009050 -0.007767 7 N -0.055960 -0.077549 8 C 0.002271 0.001393 9 H 0.000333 -0.000444 10 H 0.006727 -0.002906 11 H -0.003365 0.017042 12 H 0.010577 -0.007894 13 H 0.599830 -0.050235 14 H -0.050235 0.640572 Mulliken charges: 1 1 C -0.125468 2 C -0.068771 3 O -0.437481 4 H 0.262055 5 H 0.110835 6 H 0.086046 7 N -0.279554 8 C -0.235646 9 H 0.110884 10 H 0.111682 11 H 0.094141 12 H 0.177483 13 H 0.098992 14 H 0.094801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068326 2 C 0.128110 3 O -0.175425 7 N -0.102071 8 C 0.081060 APT charges: 1 1 C 0.326521 2 C 0.511323 3 O -0.631357 4 H 0.247582 5 H -0.059382 6 H -0.079938 7 N -0.531512 8 C 0.363991 9 H -0.026165 10 H -0.022745 11 H -0.091086 12 H 0.110891 13 H -0.028054 14 H -0.090070 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.208397 2 C 0.372003 3 O -0.383774 7 N -0.420621 8 C 0.223995 Electronic spatial extent (au): = 632.4457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0216 Y= 1.1760 Z= 0.5230 Tot= 1.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6480 YY= -34.1038 ZZ= -33.2070 XY= 4.5303 XZ= -2.2953 YZ= 2.0936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3383 YY= -2.1175 ZZ= -1.2208 XY= 4.5303 XZ= -2.2953 YZ= 2.0936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3369 YYY= 1.0899 ZZZ= 0.4558 XYY= 0.9640 XXY= 11.5961 XXZ= -2.7024 XZZ= 2.0874 YZZ= 0.1184 YYZ= 2.0813 XYZ= -2.5467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -560.6845 YYYY= -102.0485 ZZZZ= -59.6818 XXXY= 17.2902 XXXZ= -9.2740 YYYX= -2.7411 YYYZ= 5.0945 ZZZX= -1.8712 ZZZY= 2.8209 XXYY= -132.4611 XXZZ= -125.7801 YYZZ= -25.2233 XXYZ= 3.8328 YYXZ= -2.1841 ZZXY= 1.5058 N-N= 1.876162637238D+02 E-N=-9.584559576683D+02 KE= 2.487415402132D+02 Exact polarizability: 62.647 0.625 50.503 -0.362 -1.204 45.923 Approx polarizability: 71.081 -0.470 70.430 -0.290 -0.829 65.231 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 --- -7.5736 -2.2563 -0.0009 -0.0006 0.0006 3.4532 Low frequencies --- 103.2693 115.8313 194.6475 Diagonal vibrational polarizability: 12.1321275 15.8091509 86.5733921 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 -- 103.2687 115.8303 194.6474 Red. masses -- 2.6186 2.0826 2.7309 Frc consts -- 0.0165 0.0165 0.0610 IR Inten -- 1.3489 15.9902 4.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.27 -0.00 0.03 0.04 0.00 0.20 -0.01 2 6 -0.00 -0.00 0.01 0.01 0.04 0.18 0.07 0.08 -0.04 3 8 0.01 -0.01 -0.14 -0.01 -0.05 -0.13 -0.11 -0.14 0.03 4 1 -0.01 -0.01 -0.21 0.00 0.01 0.12 -0.00 -0.35 -0.05 5 1 -0.18 -0.08 -0.03 -0.04 0.29 0.31 0.18 0.02 -0.06 6 1 0.15 0.05 -0.05 0.09 -0.17 0.39 0.19 0.11 -0.07 7 7 -0.00 0.00 0.09 -0.01 0.00 -0.16 -0.06 0.11 -0.00 8 6 0.00 -0.01 -0.18 0.01 -0.03 0.06 0.09 -0.17 0.01 9 1 -0.00 -0.01 -0.35 -0.01 -0.06 -0.19 -0.07 -0.38 0.26 10 1 0.20 0.02 -0.22 0.05 -0.33 0.25 0.12 -0.01 -0.10 11 1 -0.18 -0.03 -0.23 0.02 0.24 0.28 0.38 -0.37 -0.11 12 1 -0.16 -0.01 0.10 -0.02 0.19 -0.31 -0.17 0.05 0.05 13 1 -0.01 -0.16 0.43 0.14 0.01 0.05 -0.00 0.17 0.02 14 1 0.03 0.23 0.40 -0.13 0.06 0.06 0.02 0.22 0.00 4 5 6 A A A Frequencies -- 222.8213 248.4251 416.6410 Red. masses -- 1.0711 1.2246 3.2858 Frc consts -- 0.0313 0.0445 0.3361 IR Inten -- 115.7333 1.4689 1.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.00 -0.03 0.06 -0.08 -0.10 0.01 2 6 0.00 -0.01 -0.04 -0.01 -0.02 0.04 -0.19 -0.10 0.01 3 8 -0.01 -0.01 -0.05 0.02 0.02 -0.01 -0.12 0.06 -0.01 4 1 0.05 0.21 0.95 -0.01 0.03 -0.14 -0.18 0.15 -0.03 5 1 -0.01 -0.03 -0.06 -0.06 -0.00 0.05 -0.29 -0.08 0.02 6 1 0.01 0.01 -0.06 -0.01 -0.03 0.05 -0.29 -0.09 0.01 7 7 0.00 0.00 0.01 0.01 -0.02 -0.10 0.14 0.14 -0.02 8 6 0.00 -0.00 0.00 -0.01 0.02 0.01 0.27 0.00 -0.00 9 1 0.00 -0.00 0.09 0.02 0.05 0.58 0.11 -0.19 -0.02 10 1 -0.04 0.07 -0.04 -0.36 0.38 -0.20 0.42 -0.05 0.02 11 1 0.04 -0.06 -0.04 0.25 -0.30 -0.22 0.44 -0.02 0.01 12 1 -0.00 0.00 0.01 0.02 0.08 -0.18 0.18 0.03 0.08 13 1 -0.02 -0.04 0.05 0.05 -0.12 0.13 -0.19 -0.08 -0.00 14 1 0.02 0.05 0.04 -0.08 0.08 0.13 -0.22 -0.11 0.01 7 8 9 A A A Frequencies -- 439.8979 782.0518 832.7588 Red. masses -- 4.1536 1.2021 1.1499 Frc consts -- 0.4736 0.4332 0.4698 IR Inten -- 9.3881 89.3844 8.6037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.03 -0.01 -0.04 0.04 0.02 -0.02 0.01 -0.06 2 6 0.05 -0.20 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.06 3 8 0.30 0.02 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 4 1 0.12 0.33 -0.03 -0.01 0.05 0.00 -0.00 0.01 -0.03 5 1 0.04 -0.20 0.02 -0.04 -0.11 -0.04 0.24 0.39 0.15 6 1 0.03 -0.18 -0.00 0.06 0.05 -0.06 -0.23 -0.34 0.27 7 7 -0.15 0.21 -0.01 -0.01 -0.07 0.07 -0.01 -0.02 0.04 8 6 -0.04 -0.07 0.00 0.04 0.01 -0.00 0.02 0.01 0.01 9 1 -0.23 -0.29 -0.03 0.04 -0.00 -0.04 0.01 -0.01 -0.04 10 1 0.15 -0.13 0.03 0.12 0.08 -0.07 0.10 0.06 -0.04 11 1 0.15 -0.06 0.03 -0.07 -0.09 -0.08 -0.05 -0.05 -0.05 12 1 -0.20 0.03 0.14 0.01 0.65 -0.56 0.06 0.19 -0.14 13 1 -0.37 0.06 -0.03 -0.08 0.25 -0.17 -0.25 -0.32 0.23 14 1 -0.38 -0.01 -0.03 -0.00 -0.22 -0.15 0.22 0.37 0.16 10 11 12 A A A Frequencies -- 975.4959 1013.5347 1055.5712 Red. masses -- 2.2569 2.6215 4.4577 Frc consts -- 1.2653 1.5866 2.9264 IR Inten -- 26.8896 7.2340 81.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.03 -0.18 -0.19 0.01 -0.09 -0.02 0.02 2 6 0.06 -0.01 -0.01 0.07 0.23 -0.02 0.37 -0.18 0.01 3 8 -0.06 0.04 -0.00 0.05 -0.02 -0.00 -0.22 0.22 -0.04 4 1 0.06 -0.15 0.03 0.37 -0.51 0.10 0.02 -0.19 0.03 5 1 -0.03 0.03 0.01 0.05 0.19 -0.04 0.38 -0.04 0.06 6 1 -0.05 -0.04 0.03 0.11 0.23 -0.04 0.28 -0.16 0.03 7 7 0.02 0.16 0.00 -0.06 -0.04 -0.00 -0.00 -0.03 0.01 8 6 -0.17 -0.02 0.02 0.07 0.08 0.01 0.04 -0.02 -0.02 9 1 -0.49 -0.41 -0.08 -0.10 -0.12 -0.02 0.18 0.15 0.06 10 1 0.29 0.04 -0.05 0.25 0.05 0.01 -0.20 -0.07 0.03 11 1 0.01 -0.21 -0.12 0.19 -0.02 -0.04 -0.02 0.09 0.07 12 1 0.20 0.37 -0.18 0.12 -0.04 -0.01 -0.16 -0.04 0.01 13 1 0.09 -0.08 -0.04 -0.17 -0.22 0.04 -0.41 -0.01 0.03 14 1 0.20 -0.19 -0.01 -0.32 -0.13 0.05 -0.32 -0.11 -0.01 13 14 15 A A A Frequencies -- 1080.6402 1132.4748 1171.8581 Red. masses -- 1.3360 2.3064 1.8811 Frc consts -- 0.9192 1.7427 1.5220 IR Inten -- 10.7559 22.9650 37.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.10 -0.11 0.04 0.02 -0.10 0.06 -0.04 2 6 0.02 -0.03 0.09 -0.01 0.05 -0.02 0.00 0.02 0.05 3 8 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.01 4 1 -0.10 0.14 -0.02 0.13 -0.17 0.03 -0.13 0.19 -0.04 5 1 0.06 -0.28 -0.05 -0.10 0.11 0.01 0.24 -0.12 -0.02 6 1 0.10 0.19 -0.14 -0.00 0.01 0.02 0.04 0.15 -0.08 7 7 -0.03 -0.04 -0.00 0.21 0.06 -0.04 0.16 -0.06 0.06 8 6 0.01 0.02 0.07 -0.10 -0.17 0.06 -0.12 0.03 -0.09 9 1 -0.06 -0.05 -0.18 0.22 0.21 -0.15 -0.38 -0.30 0.18 10 1 0.37 0.23 -0.09 -0.08 0.14 -0.13 -0.10 -0.33 0.14 11 1 -0.21 -0.22 -0.14 -0.59 -0.23 -0.07 0.49 0.14 0.07 12 1 0.32 -0.06 0.02 0.28 0.01 0.02 0.26 0.03 -0.03 13 1 0.31 -0.23 0.12 -0.31 0.09 -0.01 -0.09 -0.07 0.07 14 1 -0.24 0.31 0.09 -0.28 -0.00 -0.00 -0.01 0.13 0.03 16 17 18 A A A Frequencies -- 1195.9734 1234.6309 1275.3301 Red. masses -- 1.4420 1.2117 1.4207 Frc consts -- 1.2152 1.0883 1.3614 IR Inten -- 2.0795 25.3886 16.2763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.07 -0.03 -0.05 0.07 0.01 -0.10 -0.06 2 6 0.01 -0.03 -0.12 0.01 0.05 0.01 0.01 0.05 -0.02 3 8 -0.01 0.01 0.05 -0.01 -0.04 -0.01 -0.01 -0.03 0.03 4 1 -0.12 0.17 -0.03 -0.32 0.46 -0.10 -0.28 0.39 -0.07 5 1 -0.22 0.36 0.06 0.61 -0.01 -0.01 -0.07 0.12 -0.00 6 1 0.47 -0.35 0.18 0.04 0.11 -0.04 0.56 -0.01 0.02 7 7 0.02 -0.06 -0.04 -0.00 0.01 -0.06 -0.02 0.07 0.07 8 6 -0.02 0.06 0.03 0.01 0.00 0.04 0.02 -0.06 -0.05 9 1 -0.18 -0.14 -0.06 0.03 0.02 -0.08 0.16 0.11 0.09 10 1 0.27 0.06 0.00 0.12 0.12 -0.04 -0.30 -0.09 -0.00 11 1 0.10 -0.10 -0.08 -0.09 -0.08 -0.05 -0.10 0.13 0.10 12 1 0.17 -0.18 0.07 -0.04 -0.10 0.04 0.03 0.23 -0.07 13 1 0.26 0.19 -0.07 -0.23 0.09 -0.04 0.19 -0.23 0.05 14 1 -0.13 -0.13 -0.04 0.30 -0.20 -0.04 -0.24 0.07 0.06 19 20 21 A A A Frequencies -- 1310.5056 1366.0247 1451.4669 Red. masses -- 1.0953 1.3321 1.3390 Frc consts -- 1.1083 1.4645 1.6620 IR Inten -- 2.2657 6.6863 0.4233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 -0.14 -0.01 0.01 0.06 0.00 -0.00 2 6 -0.01 -0.00 -0.06 -0.04 -0.04 0.01 -0.13 -0.03 0.01 3 8 0.00 -0.00 -0.01 0.01 0.04 -0.01 0.01 0.04 -0.01 4 1 0.00 -0.00 -0.01 0.19 -0.25 0.05 0.19 -0.25 0.05 5 1 0.48 0.09 0.01 0.20 -0.06 0.01 0.43 -0.04 0.02 6 1 -0.45 -0.06 0.02 0.22 -0.04 0.00 0.46 -0.04 -0.01 7 7 -0.00 0.01 0.03 -0.01 0.04 0.00 0.01 -0.01 -0.00 8 6 -0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.06 0.04 0.01 9 1 0.03 0.02 0.03 0.12 0.10 0.03 -0.26 -0.32 -0.09 10 1 -0.06 -0.04 0.01 -0.04 0.03 -0.05 -0.35 -0.06 0.10 11 1 -0.02 0.03 0.02 0.01 0.08 0.07 -0.28 -0.10 -0.13 12 1 0.03 0.06 -0.01 0.19 0.03 0.01 -0.06 -0.02 0.01 13 1 0.52 0.08 -0.04 0.55 -0.00 -0.03 -0.16 0.04 -0.02 14 1 -0.50 -0.08 0.02 0.63 0.01 -0.01 -0.15 0.05 0.02 22 23 24 A A A Frequencies -- 1461.4489 1486.2951 1494.2185 Red. masses -- 1.2743 1.1301 1.1163 Frc consts -- 1.6036 1.4708 1.4685 IR Inten -- 2.0226 14.0260 2.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 0.03 0.02 0.03 0.04 0.03 0.02 2 6 -0.09 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 3 8 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.11 -0.15 0.03 0.01 -0.01 0.00 0.01 -0.02 0.00 5 1 0.29 -0.02 0.02 0.01 0.04 0.02 0.04 0.08 0.05 6 1 0.32 -0.02 -0.01 -0.02 0.03 -0.03 -0.00 0.06 -0.06 7 7 -0.00 -0.01 0.00 -0.05 -0.00 -0.02 -0.06 -0.01 0.01 8 6 -0.09 -0.03 -0.01 0.03 -0.01 -0.07 0.01 -0.05 0.00 9 1 0.28 0.40 0.13 -0.02 -0.07 0.61 -0.02 -0.06 -0.36 10 1 0.52 0.00 -0.06 0.24 -0.15 0.02 -0.28 0.37 -0.25 11 1 0.35 0.04 0.09 -0.42 0.21 0.08 0.30 0.26 0.24 12 1 -0.12 0.02 -0.02 0.51 -0.05 0.02 0.53 -0.03 0.01 13 1 -0.15 -0.07 0.06 -0.16 0.05 0.01 -0.17 -0.04 0.09 14 1 -0.20 -0.05 -0.03 0.01 -0.06 -0.02 -0.06 -0.15 -0.08 25 26 27 A A A Frequencies -- 1512.9550 1517.5927 1526.0785 Red. masses -- 1.0804 1.0629 1.0880 Frc consts -- 1.4571 1.4423 1.4929 IR Inten -- 4.6053 14.6827 2.1426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.02 -0.01 -0.01 -0.01 -0.00 -0.05 -0.00 2 6 0.00 0.04 -0.01 0.00 0.04 -0.01 -0.00 -0.06 0.01 3 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 0.03 -0.29 -0.15 0.02 -0.30 -0.16 -0.01 0.45 0.25 6 1 -0.00 -0.22 0.24 0.02 -0.23 0.24 0.02 0.35 -0.37 7 7 -0.03 -0.00 0.00 0.04 -0.02 -0.00 0.01 -0.01 0.00 8 6 -0.01 -0.00 -0.01 0.00 -0.03 0.00 -0.00 -0.01 0.00 9 1 0.11 0.13 -0.10 -0.18 -0.23 0.14 -0.05 -0.06 0.04 10 1 -0.07 -0.11 0.06 0.15 0.40 -0.27 0.08 0.15 -0.11 11 1 0.16 -0.11 -0.07 -0.13 0.40 0.31 -0.00 0.14 0.12 12 1 0.31 -0.01 0.01 -0.32 -0.01 -0.01 -0.15 0.01 -0.01 13 1 -0.12 0.42 -0.36 0.03 0.05 -0.06 -0.00 0.30 -0.29 14 1 -0.02 0.41 0.29 -0.04 0.10 0.05 -0.00 0.37 0.24 28 29 30 A A A Frequencies -- 2936.8947 2939.2284 2970.6244 Red. masses -- 1.0666 1.0669 1.0652 Frc consts -- 5.4205 5.4303 5.5384 IR Inten -- 33.9207 138.8823 57.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.00 0.03 -0.04 0.00 0.01 0.00 2 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.06 -0.03 3 8 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 -0.01 0.00 5 1 0.00 0.02 -0.05 -0.00 0.03 -0.05 0.00 0.11 -0.28 6 1 -0.00 -0.04 -0.03 -0.00 -0.03 -0.03 0.03 0.65 0.68 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.01 -0.03 0.03 0.01 0.03 -0.04 -0.00 0.00 -0.00 9 1 0.08 -0.08 0.01 -0.08 0.08 -0.01 0.00 -0.00 -0.00 10 1 0.01 0.05 0.11 -0.01 -0.04 -0.09 0.00 0.00 0.00 11 1 0.05 0.41 -0.53 -0.06 -0.44 0.56 0.00 -0.00 0.00 12 1 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 13 1 -0.00 -0.06 -0.09 -0.00 -0.03 -0.06 -0.00 -0.06 -0.07 14 1 0.02 -0.37 0.61 0.03 -0.35 0.58 0.00 -0.01 0.03 31 32 33 A A A Frequencies -- 3025.6327 3049.5198 3052.6783 Red. masses -- 1.0918 1.0727 1.0925 Frc consts -- 5.8890 5.8775 5.9985 IR Inten -- 38.3115 33.1737 42.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.04 -0.07 2 6 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 3 8 -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 1 -0.03 -0.40 0.81 0.00 0.00 -0.01 -0.01 -0.14 0.28 6 1 0.01 0.17 0.15 0.00 -0.01 -0.01 0.01 0.13 0.12 7 7 -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 -0.03 -0.00 -0.07 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.38 -0.33 -0.02 0.02 -0.01 0.00 10 1 -0.00 0.01 0.01 0.04 0.46 0.70 0.00 0.01 0.01 11 1 -0.00 -0.01 0.01 -0.02 -0.12 0.14 -0.00 0.01 -0.01 12 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 13 1 -0.01 -0.23 -0.27 -0.00 -0.01 -0.01 0.04 0.59 0.70 14 1 -0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 -0.08 0.10 34 35 36 A A A Frequencies -- 3092.6733 3504.9778 3845.5623 Red. masses -- 1.1017 1.0737 1.0667 Frc consts -- 6.2084 7.7714 9.2944 IR Inten -- 29.4358 0.0815 36.3131 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 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 4 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.85 0.50 -0.16 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.05 -0.05 0.00 -0.00 -0.00 8 6 -0.05 0.07 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.65 -0.55 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.04 -0.27 -0.44 0.00 0.01 0.02 0.00 0.00 0.00 11 1 -0.01 -0.01 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 0.01 0.02 0.01 0.65 0.75 -0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 413.000 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 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 Molecular mass: 75.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.517175 872.928838 920.081179 X 0.999762 0.021379 -0.004388 Y -0.021161 0.998770 0.044840 Z 0.005342 -0.044737 0.998985 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.00112 0.09922 0.09414 Rotational constants (GHZ): 20.85992 2.06746 1.96150 Zero-point vibrational energy 329189.8 (Joules/Mol) 78.67824 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.58 166.65 280.05 320.59 357.43 (Kelvin) 599.45 632.92 1125.20 1198.15 1403.52 1458.25 1518.73 1554.80 1629.38 1686.04 1720.74 1776.36 1834.92 1885.53 1965.40 2088.34 2102.70 2138.45 2149.85 2176.80 2183.48 2195.69 4225.54 4228.89 4274.07 4353.21 4387.58 4392.12 4449.67 5042.88 5532.91 Zero-point correction= 0.125382 (Hartree/Particle) Thermal correction to Energy= 0.137004 Thermal correction to Enthalpy= 0.138312 Thermal correction to Gibbs Free Energy= 0.079777 Sum of electronic and zero-point Energies= -249.653478 Sum of electronic and thermal Energies= -249.641856 Sum of electronic and thermal Enthalpies= -249.640548 Sum of electronic and thermal Free Energies= -249.699082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.971 29.713 88.937 Electronic 0.000 0.000 0.000 Translational 1.231 2.981 40.482 Rotational 1.231 2.981 26.715 Vibrational 83.509 23.752 21.739 Vibration 1 0.830 1.966 4.029 Vibration 2 0.832 1.960 3.804 Vibration 3 0.852 1.913 2.797 Vibration 4 0.862 1.890 2.540 Vibration 5 0.871 1.868 2.335 Vibration 6 0.960 1.672 1.413 Vibration 7 0.975 1.640 1.323 Vibration 8 1.275 1.108 0.515 Vibration 9 1.329 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.323142D-26 -26.490606 -60.996875 Total V=0 0.139068D+16 15.143228 34.868572 Vib (Bot) 0.363826D-39 -39.439106 -90.811898 Vib (Bot) 1 0.276470D+01 0.441648 1.016933 Vib (Bot) 2 0.246145D+01 0.391192 0.900752 Vib (Bot) 3 0.144683D+01 0.160419 0.369378 Vib (Bot) 4 0.125646D+01 0.099150 0.228302 Vib (Bot) 5 0.112019D+01 0.049291 0.113497 Vib (Bot) 6 0.632004D+00 -0.199280 -0.458860 Vib (Bot) 7 0.592801D+00 -0.227091 -0.522896 Vib (Bot) 8 0.274064D+00 -0.562148 -1.294394 Vib (Bot) 9 0.248076D+00 -0.605415 -1.394019 Vib (V=0) 0.156577D+03 2.194728 5.053549 Vib (V=0) 1 0.330955D+01 0.519769 1.196812 Vib (V=0) 2 0.301172D+01 0.478815 1.102513 Vib (V=0) 3 0.203079D+01 0.307666 0.708427 Vib (V=0) 4 0.185230D+01 0.267710 0.616426 Vib (V=0) 5 0.172671D+01 0.237220 0.546219 Vib (V=0) 6 0.130587D+01 0.115900 0.266871 Vib (V=0) 7 0.127551D+01 0.105683 0.243345 Vib (V=0) 8 0.107019D+01 0.029459 0.067832 Vib (V=0) 9 0.105816D+01 0.024551 0.056531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.577335D+08 7.761428 17.871348 Rotational 0.153841D+06 5.187072 11.943675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006097 -0.000001960 0.000031088 2 6 0.000028886 0.000005270 -0.000017995 3 8 -0.000022531 -0.000001698 0.000004020 4 1 0.000003989 0.000000300 -0.000011962 5 1 -0.000007920 -0.000000051 0.000000224 6 1 -0.000002005 -0.000001487 0.000008955 7 7 -0.000012885 -0.000004408 -0.000008147 8 6 0.000009360 -0.000006143 0.000006386 9 1 -0.000002356 0.000004645 -0.000000405 10 1 -0.000001268 0.000004050 -0.000008273 11 1 -0.000000448 0.000002786 0.000003283 12 1 -0.000002009 -0.000007120 0.000003754 13 1 0.000007953 0.000004756 0.000000194 14 1 -0.000004862 0.000001061 -0.000011121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031088 RMS 0.000009614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020534 RMS 0.000006143 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 --- 0.00142 0.00239 0.00327 0.00342 0.02063 Eigenvalues --- 0.04461 0.04686 0.04862 0.06189 0.06240 Eigenvalues --- 0.06343 0.07992 0.10046 0.10243 0.11980 Eigenvalues --- 0.12790 0.14500 0.15349 0.15849 0.17446 Eigenvalues --- 0.17781 0.22500 0.24650 0.28907 0.30328 Eigenvalues --- 0.30568 0.31189 0.32003 0.32715 0.33199 Eigenvalues --- 0.33409 0.34887 0.36157 0.38367 0.43932 Eigenvalues --- 0.53212 Angle between quadratic step and forces= 73.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022486 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87097 -0.00002 0.00000 -0.00007 -0.00007 2.87090 R2 2.75644 0.00001 0.00000 0.00005 0.00005 2.75649 R3 2.06680 0.00001 0.00000 0.00002 0.00002 2.06683 R4 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 R5 2.69789 -0.00002 0.00000 -0.00007 -0.00007 2.69782 R6 2.06942 0.00000 0.00000 0.00002 0.00002 2.06944 R7 2.07684 0.00001 0.00000 0.00003 0.00003 2.07687 R8 1.81816 -0.00001 0.00000 -0.00002 -0.00002 1.81814 R9 2.75658 -0.00000 0.00000 -0.00000 -0.00000 2.75658 R10 1.91803 0.00001 0.00000 0.00002 0.00002 1.91805 R11 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 R12 2.06489 0.00001 0.00000 0.00002 0.00002 2.06491 R13 2.08260 -0.00000 0.00000 -0.00001 -0.00001 2.08259 A1 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A2 1.89883 -0.00001 0.00000 -0.00007 -0.00007 1.89876 A3 1.90054 0.00001 0.00000 0.00012 0.00012 1.90066 A4 1.89122 0.00000 0.00000 0.00002 0.00002 1.89124 A5 1.97823 -0.00001 0.00000 -0.00010 -0.00010 1.97813 A6 1.86381 -0.00000 0.00000 -0.00004 -0.00004 1.86377 A7 1.88028 -0.00001 0.00000 -0.00002 -0.00002 1.88026 A8 1.91151 -0.00000 0.00000 -0.00005 -0.00005 1.91147 A9 1.91679 0.00001 0.00000 0.00010 0.00010 1.91688 A10 1.94217 0.00001 0.00000 0.00007 0.00007 1.94223 A11 1.92798 -0.00000 0.00000 -0.00002 -0.00002 1.92797 A12 1.88524 -0.00000 0.00000 -0.00008 -0.00008 1.88516 A13 1.90125 0.00001 0.00000 0.00006 0.00006 1.90131 A14 1.97754 -0.00001 0.00000 -0.00008 -0.00008 1.97746 A15 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A16 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A17 1.91211 -0.00000 0.00000 0.00001 0.00001 1.91212 A18 1.90968 0.00001 0.00000 0.00005 0.00005 1.90973 A19 1.98762 -0.00000 0.00000 -0.00001 -0.00001 1.98761 A20 1.87971 -0.00001 0.00000 -0.00006 -0.00006 1.87965 A21 1.89152 0.00000 0.00000 0.00003 0.00003 1.89155 A22 1.88005 -0.00000 0.00000 -0.00001 -0.00001 1.88004 D1 3.08660 -0.00000 0.00000 0.00021 0.00021 3.08681 D2 -1.08174 -0.00000 0.00000 0.00025 0.00025 -1.08149 D3 0.98587 -0.00000 0.00000 0.00019 0.00019 0.98606 D4 -1.12225 0.00000 0.00000 0.00023 0.00023 -1.12202 D5 0.99259 0.00000 0.00000 0.00027 0.00027 0.99286 D6 3.06020 0.00000 0.00000 0.00021 0.00021 3.06041 D7 0.90298 0.00000 0.00000 0.00021 0.00021 0.90319 D8 3.01783 0.00000 0.00000 0.00025 0.00025 3.01808 D9 -1.19774 0.00000 0.00000 0.00019 0.00019 -1.19756 D10 3.05839 -0.00000 0.00000 -0.00007 -0.00007 3.05832 D11 -1.09023 -0.00000 0.00000 -0.00014 -0.00014 -1.09037 D12 0.97944 -0.00000 0.00000 -0.00003 -0.00003 0.97940 D13 3.11401 -0.00000 0.00000 -0.00010 -0.00010 3.11390 D14 -1.08598 0.00000 0.00000 0.00007 0.00007 -1.08591 D15 1.04860 0.00000 0.00000 -0.00000 -0.00000 1.04859 D16 3.05617 -0.00000 0.00000 -0.00058 -0.00058 3.05559 D17 0.96058 -0.00000 0.00000 -0.00055 -0.00055 0.96004 D18 -1.13336 0.00000 0.00000 -0.00048 -0.00048 -1.13384 D19 3.07774 0.00000 0.00000 0.00012 0.00012 3.07785 D20 -1.14842 -0.00000 0.00000 0.00008 0.00008 -1.14835 D21 0.95638 -0.00000 0.00000 0.00009 0.00009 0.95647 D22 0.94168 0.00000 0.00000 0.00021 0.00021 0.94188 D23 2.99870 0.00000 0.00000 0.00017 0.00017 2.99887 D24 -1.17968 0.00000 0.00000 0.00017 0.00017 -1.17950 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-8.608304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4586 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4277 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,6) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9621 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4587 -DE/DX = 0.0 ! ! R10 R(7,12) 1.015 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0913 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0927 -DE/DX = 0.0 ! ! R13 R(8,11) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5082 -DE/DX = 0.0 ! ! A2 A(2,1,13) 108.795 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.893 -DE/DX = 0.0 ! ! A4 A(7,1,13) 108.3591 -DE/DX = 0.0 ! ! A5 A(7,1,14) 113.3444 -DE/DX = 0.0 ! ! A6 A(13,1,14) 106.7887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7324 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.5217 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.8238 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.278 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.4653 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.0161 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9334 -DE/DX = 0.0 ! ! A14 A(1,7,8) 113.3046 -DE/DX = 0.0 ! ! A15 A(1,7,12) 109.4725 -DE/DX = 0.0 ! ! A16 A(8,7,12) 109.3191 -DE/DX = 0.0 ! ! A17 A(7,8,9) 109.5559 -DE/DX = 0.0 ! ! A18 A(7,8,10) 109.4165 -DE/DX = 0.0 ! ! A19 A(7,8,11) 113.8823 -DE/DX = 0.0 ! ! A20 A(9,8,10) 107.6994 -DE/DX = 0.0 ! ! A21 A(9,8,11) 108.3763 -DE/DX = 0.0 ! ! A22 A(10,8,11) 107.7191 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.8492 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -61.9792 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 56.4863 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -64.3004 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 56.8712 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 175.3367 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 51.7372 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) 172.9088 -DE/DX = 0.0 ! ! D9 D(14,1,2,6) -68.6257 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 175.2326 -DE/DX = 0.0 ! ! D11 D(2,1,7,12) -62.4655 -DE/DX = 0.0 ! ! D12 D(13,1,7,8) 56.1176 -DE/DX = 0.0 ! ! D13 D(13,1,7,12) 178.4195 -DE/DX = 0.0 ! ! D14 D(14,1,7,8) -62.2218 -DE/DX = 0.0 ! ! D15 D(14,1,7,12) 60.0801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 175.1054 -DE/DX = 0.0 ! ! D17 D(5,2,3,4) 55.0374 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) -64.9367 -DE/DX = 0.0 ! ! D19 D(1,7,8,9) 176.3412 -DE/DX = 0.0 ! ! D20 D(1,7,8,10) -65.7998 -DE/DX = 0.0 ! ! D21 D(1,7,8,11) 54.7967 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) 53.9541 -DE/DX = 0.0 ! ! D23 D(12,7,8,10) 171.813 -DE/DX = 0.0 ! ! D24 D(12,7,8,11) -67.5905 -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 0.506441D+00 0.128724D+01 0.429379D+01 x -0.379700D+00 -0.965102D+00 -0.321923D+01 y -0.238824D+00 -0.607030D+00 -0.202483D+01 z 0.235103D+00 0.597572D+00 0.199328D+01 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 0.530241D+02 0.785736D+01 0.874249D+01 aniso 0.151652D+02 0.224725D+01 0.250040D+01 xx 0.535943D+02 0.794185D+01 0.883651D+01 yx -0.555794D+00 -0.823601D-01 -0.916380D-01 yy 0.457719D+02 0.678270D+01 0.754677D+01 zx 0.520049D+01 0.770633D+00 0.857445D+00 zy 0.723050D+00 0.107145D+00 0.119215D+00 zz 0.597061D+02 0.884753D+01 0.984420D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04858401 -0.07342764 0.06626501 6 2.15277529 1.39134411 1.35828216 8 4.40630126 1.03460432 -0.08150352 1 5.72713370 2.06506363 0.62508391 1 1.63807018 3.39294838 1.46393006 1 2.41094812 0.69133203 3.29647944 7 -2.28400006 0.09802265 1.52490070 6 -4.43686293 -1.09445951 0.28317071 1 -6.08331165 -1.00762157 1.52192382 1 -4.89452754 -0.05764443 -1.44290074 1 -4.11280925 -3.08415270 -0.23965776 1 -2.02123227 -0.70335558 3.24756929 1 -0.28806672 0.75040663 -1.79911367 1 0.68420710 -2.03234979 -0.24692344 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.506441D+00 0.128724D+01 0.429379D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.506441D+00 0.128724D+01 0.429379D+01 Dipole polarizability, Alpha (dipole orientation). 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NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 10 minutes 25.8 seconds. Elapsed time: 0 days 0 hours 10 minutes 27.8 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 17:41:54 2026.