Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634779/Gau-145765.inp" -scrdir="/scratch/webmo-5066/634779/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 145766. 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 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- CH3O2N syn-formamide-N-oxide Cs ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.53233 B2 1.176 B3 1.10853 B4 1.04517 B5 1.04517 B6 1.32316 A1 122.69819 A2 110.54889 A3 102.96349 A4 102.96349 A5 118.32994 D1 -180. D2 126.18355 D3 -126.18355 D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 estimate D2E/DX2 ! ! R2 R(1,5) 1.0452 estimate D2E/DX2 ! ! R3 R(1,6) 1.0452 estimate D2E/DX2 ! ! R4 R(1,7) 1.3232 estimate D2E/DX2 ! ! R5 R(2,3) 1.176 estimate D2E/DX2 ! ! R6 R(2,4) 1.1085 estimate D2E/DX2 ! ! A1 A(2,1,5) 102.9635 estimate D2E/DX2 ! ! A2 A(2,1,6) 102.9635 estimate D2E/DX2 ! ! A3 A(2,1,7) 118.3299 estimate D2E/DX2 ! ! A4 A(5,1,6) 103.7301 estimate D2E/DX2 ! ! A5 A(5,1,7) 113.576 estimate D2E/DX2 ! ! A6 A(6,1,7) 113.576 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.6982 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.5489 estimate D2E/DX2 ! ! A9 A(3,2,4) 126.7529 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 126.1836 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -53.8164 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -126.1836 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 53.8164 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532332 3 8 0 0.989633 0.000000 2.167620 4 1 0 -1.037996 0.000000 1.921433 5 1 0 -0.601315 -0.822088 -0.234463 6 1 0 -0.601315 0.822088 -0.234463 7 8 0 1.164682 0.000000 -0.627902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532332 0.000000 3 O 2.382845 1.175995 0.000000 4 H 2.183882 1.108529 2.042520 0.000000 5 H 1.045170 2.039356 2.996155 2.348277 0.000000 6 H 1.045170 2.039356 2.996155 2.348277 1.644175 7 O 1.323158 2.454200 2.800998 3.369110 1.987302 6 7 6 H 0.000000 7 O 1.987302 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.857056 0.000000 2 6 0 0.837738 -0.426001 0.000000 3 8 0 0.356413 -1.498984 0.000000 4 1 0 1.919601 -0.184324 0.000000 5 1 0 0.375312 1.382121 0.822088 6 1 0 0.375312 1.382121 -0.822088 7 8 0 -1.318495 0.746071 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5672048 6.1244258 4.8958081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3277724464 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 3.33D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -245.075547386 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0033 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18594 -19.07463 -14.48364 -10.33157 -1.13364 Alpha occ. eigenvalues -- -1.07959 -0.84863 -0.65413 -0.60058 -0.57748 Alpha occ. eigenvalues -- -0.50474 -0.45063 -0.44687 -0.34184 -0.24152 Alpha occ. eigenvalues -- -0.23963 Alpha virt. eigenvalues -- -0.07768 -0.03731 0.01081 0.01710 0.02362 Alpha virt. eigenvalues -- 0.07768 0.07875 0.08374 0.11791 0.13268 Alpha virt. eigenvalues -- 0.16109 0.17798 0.20464 0.20580 0.21453 Alpha virt. eigenvalues -- 0.22304 0.24211 0.26172 0.27011 0.27929 Alpha virt. eigenvalues -- 0.30242 0.38373 0.40709 0.45035 0.48069 Alpha virt. eigenvalues -- 0.50595 0.51751 0.58539 0.60634 0.63474 Alpha virt. eigenvalues -- 0.64153 0.68340 0.73278 0.78967 0.79377 Alpha virt. eigenvalues -- 0.84915 1.00348 1.02760 1.04449 1.04970 Alpha virt. eigenvalues -- 1.10409 1.12550 1.13780 1.16075 1.20196 Alpha virt. eigenvalues -- 1.25710 1.29001 1.35956 1.42226 1.51169 Alpha virt. eigenvalues -- 1.53923 1.57429 1.59289 1.60148 1.63691 Alpha virt. eigenvalues -- 1.67272 1.70751 1.75773 1.85340 1.89414 Alpha virt. eigenvalues -- 2.00780 2.04976 2.10114 2.23954 2.25281 Alpha virt. eigenvalues -- 2.31242 2.38388 2.44717 2.48237 2.50831 Alpha virt. eigenvalues -- 2.55865 2.69181 2.73564 2.80010 2.81321 Alpha virt. eigenvalues -- 3.17721 3.23570 3.31379 3.33009 3.39943 Alpha virt. eigenvalues -- 3.67313 3.88042 4.32071 4.53447 4.54557 Alpha virt. eigenvalues -- 4.91025 4.95390 4.97916 5.01567 5.01953 Alpha virt. eigenvalues -- 5.04723 5.12254 5.16301 5.31272 5.89467 Alpha virt. eigenvalues -- 6.04420 6.73564 6.77910 6.82707 6.84636 Alpha virt. eigenvalues -- 6.95459 7.04817 7.07831 7.14695 7.15429 Alpha virt. eigenvalues -- 7.28674 23.98219 35.47734 49.88857 49.97906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.339995 0.087295 -0.021592 -0.052031 0.323060 0.323060 2 C 0.087295 4.920090 0.480424 0.385113 -0.033708 -0.033708 3 O -0.021592 0.480424 7.890717 -0.064329 -0.010979 -0.010979 4 H -0.052031 0.385113 -0.064329 0.588373 0.007396 0.007396 5 H 0.323060 -0.033708 -0.010979 0.007396 0.628745 -0.109976 6 H 0.323060 -0.033708 -0.010979 0.007396 -0.109976 0.628745 7 O 0.182354 -0.067325 -0.006036 0.008393 -0.067166 -0.067166 7 1 N 0.182354 2 C -0.067325 3 O -0.006036 4 H 0.008393 5 H -0.067166 6 H -0.067166 7 O 8.484340 Mulliken charges: 1 1 N -0.182141 2 C 0.261818 3 O -0.257226 4 H 0.119688 5 H 0.262627 6 H 0.262627 7 O -0.467394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.343114 2 C 0.381506 3 O -0.257226 7 O -0.467394 Electronic spatial extent (au): = 257.6007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6006 Y= 2.3092 Z= 0.0000 Tot= 6.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8111 YY= -24.4298 ZZ= -21.6191 XY= 3.8567 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5244 YY= -0.1431 ZZ= 2.6675 XY= 3.8567 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1155 YYY= 8.1715 ZZZ= -0.0000 XYY= 2.7993 XXY= -4.6684 XXZ= -0.0000 XZZ= 1.4926 YZZ= 1.7268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6774 YYYY= -160.1336 ZZZZ= -24.4797 XXXY= 34.7560 XXXZ= -0.0000 YYYX= 38.7060 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -53.5508 XXZZ= -27.6588 YYZZ= -26.5399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4483 N-N= 1.193277724464D+02 E-N=-8.149173091346D+02 KE= 2.442662322626D+02 Symmetry A' KE= 2.331236218235D+02 Symmetry A" KE= 1.114261043913D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000470 0.000000000 -0.000001561 2 6 0.000000315 -0.000000000 0.000001148 3 8 -0.000001524 0.000000000 0.000000853 4 1 0.000000293 0.000000000 -0.000000238 5 1 0.000000543 0.000001095 -0.000000977 6 1 0.000000543 -0.000001095 -0.000000977 7 8 0.000000301 0.000000000 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001806 RMS 0.000000858 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06216 0.08452 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22630 0.29209 Eigenvalues --- 0.32756 0.40553 0.40553 0.61151 1.17873 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 0.00000 0.00000 0.00001 0.00001 2.89569 R2 1.97509 -0.00000 0.00000 -0.00000 -0.00000 1.97508 R3 1.97509 -0.00000 0.00000 -0.00000 -0.00000 1.97508 R4 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50040 R5 2.22231 -0.00000 0.00000 -0.00000 -0.00000 2.22231 R6 2.09482 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A1 1.79705 0.00000 0.00000 0.00001 0.00001 1.79706 A2 1.79705 0.00000 0.00000 0.00001 0.00001 1.79706 A3 2.06525 -0.00000 0.00000 -0.00001 -0.00001 2.06524 A4 1.81043 -0.00000 0.00000 -0.00001 -0.00001 1.81042 A5 1.98227 0.00000 0.00000 0.00000 0.00000 1.98227 A6 1.98227 0.00000 0.00000 0.00000 0.00000 1.98227 A7 2.14149 0.00000 0.00000 0.00000 0.00000 2.14149 A8 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A9 2.21226 -0.00000 0.00000 -0.00001 -0.00001 2.21225 D1 2.20232 0.00000 0.00000 0.00000 0.00000 2.20232 D2 -0.93927 0.00000 0.00000 0.00000 0.00000 -0.93927 D3 -2.20232 -0.00000 0.00000 -0.00000 -0.00000 -2.20232 D4 0.93927 -0.00000 0.00000 -0.00000 -0.00000 0.93927 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.458989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000002 0.000000 -0.000001 2 6 0 0.000001 0.000000 1.532334 3 8 0 0.989633 0.000000 2.167622 4 1 0 -1.037992 0.000000 1.921440 5 1 0 -0.601317 -0.822084 -0.234471 6 1 0 -0.601317 0.822084 -0.234471 7 8 0 1.164683 0.000000 -0.627896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532335 0.000000 3 O 2.382849 1.175995 0.000000 4 H 2.183886 1.108527 2.042516 0.000000 5 H 1.045169 2.039364 2.996164 2.348288 0.000000 6 H 1.045169 2.039364 2.996164 2.348288 1.644169 7 O 1.323157 2.454196 2.800994 3.369109 1.987300 6 7 6 H 0.000000 7 O 1.987300 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.857059 -0.000000 2 6 0 0.837738 -0.426002 0.000000 3 8 0 0.356413 -1.498984 0.000000 4 1 0 1.919601 -0.184330 0.000000 5 1 0 0.375308 1.382130 0.822084 6 1 0 0.375308 1.382130 -0.822084 7 8 0 -1.318493 0.746067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5671658 6.1244311 4.8958084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3277608777 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 3.33D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634779/Gau-145766.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -245.075547386 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000171 0.000000000 -0.000000785 2 6 -0.000000774 -0.000000000 0.000000876 3 8 -0.000001050 0.000000000 -0.000000033 4 1 -0.000000540 0.000000000 -0.000000425 5 1 0.000000589 0.000000014 -0.000000211 6 1 0.000000589 -0.000000014 -0.000000211 7 8 0.000001015 -0.000000000 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000283 Search for a local minimum. Step number 2 out of a maximum of 50 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 DE= -3.91D-11 DEPred=-3.46D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.88D-05 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.06216 0.08625 0.13928 Eigenvalues --- 0.16000 0.16740 0.19862 0.25943 0.28403 Eigenvalues --- 0.32724 0.40412 0.40553 0.61945 1.17727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.06675057D-12. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89569 0.00000 0.00000 0.00000 0.00000 2.89570 R2 1.97508 -0.00000 0.00000 -0.00000 -0.00000 1.97508 R3 1.97508 -0.00000 0.00000 -0.00000 -0.00000 1.97508 R4 2.50040 0.00000 0.00000 0.00000 0.00000 2.50040 R5 2.22231 -0.00000 0.00000 -0.00000 -0.00000 2.22231 R6 2.09481 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A1 1.79706 -0.00000 0.00000 0.00000 0.00000 1.79706 A2 1.79706 -0.00000 0.00000 0.00000 0.00000 1.79706 A3 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A4 1.81042 0.00000 0.00000 0.00000 0.00000 1.81043 A5 1.98227 0.00000 0.00000 0.00000 0.00000 1.98228 A6 1.98227 0.00000 0.00000 0.00000 0.00000 1.98228 A7 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A8 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A9 2.21225 0.00000 0.00000 -0.00000 -0.00000 2.21225 D1 2.20232 -0.00000 0.00000 -0.00000 -0.00000 2.20232 D2 -0.93927 -0.00000 0.00000 -0.00000 -0.00000 -0.93927 D3 -2.20232 0.00000 0.00000 0.00000 0.00000 -2.20232 D4 0.93927 0.00000 0.00000 0.00000 0.00000 0.93927 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.810046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000003 0.000000 -0.000002 2 6 0 -0.000000 0.000000 1.532334 3 8 0 0.989634 -0.000000 2.167620 4 1 0 -1.037992 0.000000 1.921443 5 1 0 -0.601317 -0.822084 -0.234473 6 1 0 -0.601317 0.822084 -0.234473 7 8 0 1.164685 -0.000000 -0.627893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532336 0.000000 3 O 2.382848 1.175995 0.000000 4 H 2.183889 1.108527 2.042515 0.000000 5 H 1.045169 2.039365 2.996163 2.348293 0.000000 6 H 1.045169 2.039365 2.996163 2.348293 1.644169 7 O 1.323157 2.454195 2.800988 3.369110 1.987301 6 7 6 H 0.000000 7 O 1.987301 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.857060 0.000000 2 6 0 0.837739 -0.426001 -0.000000 3 8 0 0.356412 -1.498982 -0.000000 4 1 0 1.919602 -0.184332 -0.000000 5 1 0 0.375307 1.382132 0.822084 6 1 0 0.375307 1.382132 -0.822084 7 8 0 -1.318493 0.746064 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5671106 6.1244472 4.8958159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3277854377 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 3.33D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634779/Gau-145766.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -245.075547386 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000238 0.000000000 -0.000000343 2 6 -0.000000571 -0.000000000 0.000000388 3 8 -0.000000803 0.000000000 0.000000438 4 1 -0.000000774 0.000000000 -0.000000553 5 1 0.000000550 -0.000000057 -0.000000300 6 1 0.000000550 0.000000057 -0.000000300 7 8 0.000000809 0.000000000 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000809 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000092 Search for a local minimum. Step number 3 out of a maximum of 50 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 3 DE= -4.95D-12 DEPred=-3.81D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.47D-06 DXMaxT set to 1.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00230 0.06216 0.08696 0.13272 Eigenvalues --- 0.16000 0.16680 0.19428 0.26775 0.28077 Eigenvalues --- 0.32999 0.40553 0.40561 0.62238 1.17714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.73733564D-13. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89570 0.00000 0.00000 0.00000 0.00000 2.89570 R2 1.97508 0.00000 0.00000 -0.00000 -0.00000 1.97508 R3 1.97508 0.00000 0.00000 -0.00000 -0.00000 1.97508 R4 2.50040 0.00000 0.00000 0.00000 0.00000 2.50040 R5 2.22231 -0.00000 0.00000 -0.00000 -0.00000 2.22231 R6 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A1 1.79706 -0.00000 0.00000 0.00000 0.00000 1.79706 A2 1.79706 -0.00000 0.00000 0.00000 0.00000 1.79706 A3 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A4 1.81043 0.00000 0.00000 0.00000 0.00000 1.81043 A5 1.98228 0.00000 0.00000 -0.00000 -0.00000 1.98228 A6 1.98228 0.00000 0.00000 -0.00000 -0.00000 1.98228 A7 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14149 A8 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A9 2.21225 0.00000 0.00000 0.00000 0.00000 2.21225 D1 2.20232 -0.00000 0.00000 -0.00000 -0.00000 2.20232 D2 -0.93927 -0.00000 0.00000 -0.00000 -0.00000 -0.93927 D3 -2.20232 0.00000 0.00000 0.00000 0.00000 -2.20232 D4 0.93927 0.00000 0.00000 0.00000 0.00000 0.93927 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.269833D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0452 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0452 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3232 -DE/DX = 0.0 ! ! R5 R(2,3) 1.176 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1085 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.964 -DE/DX = 0.0 ! ! A2 A(2,1,6) 102.964 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.3293 -DE/DX = 0.0 ! ! A4 A(5,1,6) 103.7297 -DE/DX = 0.0 ! ! A5 A(5,1,7) 113.576 -DE/DX = 0.0 ! ! A6 A(6,1,7) 113.576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6981 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5493 -DE/DX = 0.0 ! ! A9 A(3,2,4) 126.7526 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 126.1836 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -53.8164 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -126.1836 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 53.8164 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000003 -0.000000 -0.000002 2 6 0 -0.000000 -0.000000 1.532334 3 8 0 0.989634 0.000000 2.167620 4 1 0 -1.037992 -0.000000 1.921443 5 1 0 -0.601317 -0.822084 -0.234473 6 1 0 -0.601317 0.822084 -0.234473 7 8 0 1.164685 0.000000 -0.627893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532336 0.000000 3 O 2.382848 1.175995 0.000000 4 H 2.183889 1.108527 2.042515 0.000000 5 H 1.045169 2.039365 2.996163 2.348293 0.000000 6 H 1.045169 2.039365 2.996163 2.348293 1.644169 7 O 1.323157 2.454195 2.800988 3.369110 1.987301 6 7 6 H 0.000000 7 O 1.987301 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.857060 0.000000 2 6 0 0.837739 -0.426001 0.000000 3 8 0 0.356412 -1.498982 -0.000000 4 1 0 1.919602 -0.184332 0.000000 5 1 0 0.375307 1.382132 0.822084 6 1 0 0.375307 1.382132 -0.822084 7 8 0 -1.318493 0.746064 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5671106 6.1244472 4.8958159 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18594 -19.07463 -14.48364 -10.33157 -1.13364 Alpha occ. eigenvalues -- -1.07959 -0.84863 -0.65413 -0.60058 -0.57748 Alpha occ. eigenvalues -- -0.50474 -0.45063 -0.44687 -0.34184 -0.24152 Alpha occ. eigenvalues -- -0.23963 Alpha virt. eigenvalues -- -0.07768 -0.03731 0.01081 0.01710 0.02362 Alpha virt. eigenvalues -- 0.07768 0.07875 0.08374 0.11791 0.13268 Alpha virt. eigenvalues -- 0.16109 0.17798 0.20464 0.20580 0.21453 Alpha virt. eigenvalues -- 0.22304 0.24211 0.26172 0.27011 0.27930 Alpha virt. eigenvalues -- 0.30242 0.38373 0.40709 0.45035 0.48069 Alpha virt. eigenvalues -- 0.50595 0.51751 0.58539 0.60634 0.63474 Alpha virt. eigenvalues -- 0.64153 0.68340 0.73278 0.78967 0.79377 Alpha virt. eigenvalues -- 0.84915 1.00348 1.02760 1.04449 1.04970 Alpha virt. eigenvalues -- 1.10409 1.12550 1.13780 1.16075 1.20196 Alpha virt. eigenvalues -- 1.25710 1.29001 1.35956 1.42227 1.51169 Alpha virt. eigenvalues -- 1.53923 1.57429 1.59289 1.60148 1.63691 Alpha virt. eigenvalues -- 1.67272 1.70751 1.75773 1.85341 1.89414 Alpha virt. eigenvalues -- 2.00779 2.04977 2.10114 2.23954 2.25281 Alpha virt. eigenvalues -- 2.31242 2.38388 2.44718 2.48237 2.50831 Alpha virt. eigenvalues -- 2.55865 2.69181 2.73564 2.80010 2.81320 Alpha virt. eigenvalues -- 3.17721 3.23570 3.31379 3.33009 3.39943 Alpha virt. eigenvalues -- 3.67313 3.88042 4.32071 4.53447 4.54557 Alpha virt. eigenvalues -- 4.91025 4.95390 4.97916 5.01567 5.01953 Alpha virt. eigenvalues -- 5.04723 5.12254 5.16301 5.31272 5.89467 Alpha virt. eigenvalues -- 6.04420 6.73564 6.77910 6.82707 6.84636 Alpha virt. eigenvalues -- 6.95459 7.04817 7.07831 7.14695 7.15429 Alpha virt. eigenvalues -- 7.28674 23.98219 35.47735 49.88857 49.97906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.339990 0.087298 -0.021591 -0.052032 0.323060 0.323060 2 C 0.087298 4.920086 0.480425 0.385114 -0.033708 -0.033708 3 O -0.021591 0.480425 7.890717 -0.064330 -0.010979 -0.010979 4 H -0.052032 0.385114 -0.064330 0.588375 0.007397 0.007397 5 H 0.323060 -0.033708 -0.010979 0.007397 0.628747 -0.109977 6 H 0.323060 -0.033708 -0.010979 0.007397 -0.109977 0.628747 7 O 0.182352 -0.067326 -0.006038 0.008393 -0.067166 -0.067166 7 1 N 0.182352 2 C -0.067326 3 O -0.006038 4 H 0.008393 5 H -0.067166 6 H -0.067166 7 O 8.484345 Mulliken charges: 1 1 N -0.182137 2 C 0.261817 3 O -0.257224 4 H 0.119688 5 H 0.262626 6 H 0.262626 7 O -0.467396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.343116 2 C 0.381504 3 O -0.257224 7 O -0.467396 Electronic spatial extent (au): = 257.6004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6006 Y= 2.3092 Z= 0.0000 Tot= 6.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8110 YY= -24.4297 ZZ= -21.6191 XY= 3.8567 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5244 YY= -0.1431 ZZ= 2.6675 XY= 3.8567 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1156 YYY= 8.1717 ZZZ= 0.0000 XYY= 2.7993 XXY= -4.6684 XXZ= 0.0000 XZZ= 1.4926 YZZ= 1.7268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6772 YYYY= -160.1329 ZZZZ= -24.4797 XXXY= 34.7558 XXXZ= 0.0000 YYYX= 38.7057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.5507 XXZZ= -27.6588 YYZZ= -26.5399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4482 N-N= 1.193277854377D+02 E-N=-8.149173484315D+02 KE= 2.442662357408D+02 Symmetry A' KE= 2.331236219671D+02 Symmetry A" KE= 1.114261377366D+01 B after Tr= -0.000001 0.000000 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.53233613 B2=1.17599473 B3=1.10852701 B4=1.04516889 B5=1.04516889 B6=1.32315694 A1=122.69810919 A2=110.54928798 A3=102.96397689 A4=102.96397689 A5=118.32933201 D1=180. D2=126.18361667 D3=-126.18361667 D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N syn-formamide-N-oxid e Cs\\0,1\N,-0.0000028434,0.,-0.0000020075\C,-0.0000004397,0.,1.532334 1186\O,0.9896337631,0.,2.1676196749\H,-1.0379919101,0.,1.9214431518\H, -0.6013171058,-0.8220843719,-0.2344725829\H,-0.6013171058,0.8220843719 ,-0.2344725829\O,1.1646846055,0.,-0.6278932727\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-245.0755474\RMSD=8.150e-09\RMSF=4.517e-07\Dipole=-2. 3416921,0.,0.4439419\Quadrupole=1.2774904,1.9832123,-3.2607027,0.,1.96 37811,0.\PG=CS [SG(C1H1N1O2),X(H2)]\\@ The archive entry for this job was punched. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 1 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:53:10 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-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; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634779/Gau-145766.chk" ------------------------------- CH3O2N syn-formamide-N-oxide Cs ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0000028434,0.,-0.0000020075 C,0,-0.0000004397,0.,1.5323341186 O,0,0.9896337631,0.,2.1676196749 H,0,-1.0379919101,0.,1.9214431518 H,0,-0.6013171058,-0.8220843719,-0.2344725829 H,0,-0.6013171058,0.8220843719,-0.2344725829 O,0,1.1646846055,0.,-0.6278932727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0452 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0452 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3232 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.176 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1085 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.964 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 102.964 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 118.3293 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 103.7297 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 113.576 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 113.576 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.6981 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.5493 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 126.7526 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 126.1836 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -53.8164 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -126.1836 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 53.8164 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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 7 0 -0.000003 -0.000000 -0.000002 2 6 0 -0.000000 -0.000000 1.532334 3 8 0 0.989634 0.000000 2.167620 4 1 0 -1.037992 -0.000000 1.921443 5 1 0 -0.601317 -0.822084 -0.234473 6 1 0 -0.601317 0.822084 -0.234473 7 8 0 1.164685 0.000000 -0.627893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532336 0.000000 3 O 2.382848 1.175995 0.000000 4 H 2.183889 1.108527 2.042515 0.000000 5 H 1.045169 2.039365 2.996163 2.348293 0.000000 6 H 1.045169 2.039365 2.996163 2.348293 1.644169 7 O 1.323157 2.454195 2.800988 3.369110 1.987301 6 7 6 H 0.000000 7 O 1.987301 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.857060 0.000000 2 6 0 0.837739 -0.426001 -0.000000 3 8 0 0.356412 -1.498982 -0.000000 4 1 0 1.919602 -0.184332 -0.000000 5 1 0 0.375307 1.382132 0.822084 6 1 0 0.375307 1.382132 -0.822084 7 8 0 -1.318493 0.746064 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5671106 6.1244472 4.8958159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.3277854377 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 126 RedAO= T EigKep= 3.33D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634779/Gau-145766.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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) = -245.075547386 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.21231897D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=48411262. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.38D-15 4.76D-09 XBig12= 4.24D+01 2.87D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.38D-15 4.76D-09 XBig12= 1.37D+01 1.20D+00. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 2.56D-01 1.37D-01. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 1.43D-03 6.37D-03. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 4.96D-06 3.57D-04. 21 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 8.33D-09 2.13D-05. 7 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 1.09D-11 6.85D-07. 3 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 1.13D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.39D-15 Solved reduced A of dimension 136 with 21 vectors. Isotropic polarizability for W= 0.000000 34.24 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18594 -19.07463 -14.48364 -10.33157 -1.13364 Alpha occ. eigenvalues -- -1.07959 -0.84863 -0.65413 -0.60058 -0.57748 Alpha occ. eigenvalues -- -0.50474 -0.45063 -0.44687 -0.34184 -0.24152 Alpha occ. eigenvalues -- -0.23963 Alpha virt. eigenvalues -- -0.07768 -0.03731 0.01081 0.01710 0.02362 Alpha virt. eigenvalues -- 0.07768 0.07875 0.08374 0.11791 0.13268 Alpha virt. eigenvalues -- 0.16109 0.17798 0.20464 0.20580 0.21453 Alpha virt. eigenvalues -- 0.22304 0.24211 0.26172 0.27011 0.27930 Alpha virt. eigenvalues -- 0.30242 0.38373 0.40709 0.45035 0.48069 Alpha virt. eigenvalues -- 0.50595 0.51751 0.58539 0.60634 0.63474 Alpha virt. eigenvalues -- 0.64153 0.68340 0.73278 0.78967 0.79377 Alpha virt. eigenvalues -- 0.84915 1.00348 1.02760 1.04449 1.04970 Alpha virt. eigenvalues -- 1.10409 1.12550 1.13780 1.16075 1.20196 Alpha virt. eigenvalues -- 1.25710 1.29001 1.35956 1.42227 1.51169 Alpha virt. eigenvalues -- 1.53923 1.57429 1.59289 1.60148 1.63691 Alpha virt. eigenvalues -- 1.67272 1.70751 1.75773 1.85341 1.89414 Alpha virt. eigenvalues -- 2.00779 2.04977 2.10114 2.23954 2.25281 Alpha virt. eigenvalues -- 2.31242 2.38388 2.44718 2.48237 2.50831 Alpha virt. eigenvalues -- 2.55865 2.69181 2.73564 2.80010 2.81320 Alpha virt. eigenvalues -- 3.17721 3.23570 3.31379 3.33009 3.39943 Alpha virt. eigenvalues -- 3.67313 3.88042 4.32071 4.53447 4.54557 Alpha virt. eigenvalues -- 4.91025 4.95390 4.97916 5.01567 5.01953 Alpha virt. eigenvalues -- 5.04723 5.12254 5.16301 5.31272 5.89467 Alpha virt. eigenvalues -- 6.04420 6.73564 6.77910 6.82707 6.84636 Alpha virt. eigenvalues -- 6.95459 7.04817 7.07831 7.14695 7.15429 Alpha virt. eigenvalues -- 7.28674 23.98219 35.47735 49.88857 49.97906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.339990 0.087299 -0.021591 -0.052032 0.323060 0.323060 2 C 0.087299 4.920086 0.480425 0.385114 -0.033708 -0.033708 3 O -0.021591 0.480425 7.890717 -0.064330 -0.010979 -0.010979 4 H -0.052032 0.385114 -0.064330 0.588375 0.007397 0.007397 5 H 0.323060 -0.033708 -0.010979 0.007397 0.628747 -0.109977 6 H 0.323060 -0.033708 -0.010979 0.007397 -0.109977 0.628747 7 O 0.182352 -0.067326 -0.006038 0.008393 -0.067166 -0.067166 7 1 N 0.182352 2 C -0.067326 3 O -0.006038 4 H 0.008393 5 H -0.067166 6 H -0.067166 7 O 8.484346 Mulliken charges: 1 1 N -0.182137 2 C 0.261817 3 O -0.257225 4 H 0.119688 5 H 0.262626 6 H 0.262626 7 O -0.467396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.343116 2 C 0.381505 3 O -0.257225 7 O -0.467396 APT charges: 1 1 N 0.379760 2 C 0.813845 3 O -0.552734 4 H -0.058417 5 H 0.036918 6 H 0.036918 7 O -0.656289 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.453595 2 C 0.755428 3 O -0.552734 7 O -0.656289 Electronic spatial extent (au): = 257.6004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6006 Y= 2.3092 Z= -0.0000 Tot= 6.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8110 YY= -24.4297 ZZ= -21.6191 XY= 3.8567 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5244 YY= -0.1431 ZZ= 2.6675 XY= 3.8567 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1156 YYY= 8.1717 ZZZ= -0.0000 XYY= 2.7993 XXY= -4.6684 XXZ= -0.0000 XZZ= 1.4926 YZZ= 1.7268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6772 YYYY= -160.1329 ZZZZ= -24.4797 XXXY= 34.7558 XXXZ= -0.0000 YYYX= 38.7057 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -53.5507 XXZZ= -27.6588 YYZZ= -26.5399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4482 N-N= 1.193277854377D+02 E-N=-8.149173490617D+02 KE= 2.442662362286D+02 Symmetry A' KE= 2.331236222782D+02 Symmetry A" KE= 1.114261395039D+01 Exact polarizability: 42.287 -0.990 37.154 -0.000 -0.000 23.284 Approx polarizability: 62.408 2.687 53.811 0.000 0.000 32.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5489 -1.2499 -0.0008 0.0003 0.0004 4.4806 Low frequencies --- 193.9857 267.0896 688.7883 Diagonal vibrational polarizability: 6.4027838 6.1352961 1.7863984 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 -- 193.9857 267.0896 688.7883 Red. masses -- 1.9051 12.6183 4.5937 Frc consts -- 0.0422 0.5304 1.2841 IR Inten -- 1.8189 8.4428 12.8436 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.12 -0.18 -0.11 0.00 -0.08 0.40 0.00 2 6 0.00 -0.00 0.18 -0.07 -0.13 -0.00 0.20 -0.24 -0.00 3 8 0.00 -0.00 -0.12 0.45 -0.37 0.00 -0.01 -0.14 0.00 4 1 0.00 -0.00 0.65 -0.15 0.30 -0.00 0.25 -0.50 -0.00 5 1 0.11 0.31 -0.37 0.03 -0.22 -0.01 -0.23 0.38 0.04 6 1 -0.11 -0.31 -0.37 0.03 -0.22 0.01 -0.23 0.38 -0.04 7 8 -0.00 0.00 0.09 -0.23 0.57 -0.00 -0.06 -0.04 -0.00 4 5 6 A" A' A' Frequencies -- 711.3094 758.9909 1059.9308 Red. masses -- 1.2569 6.8039 9.8128 Frc consts -- 0.3747 2.3093 6.4953 IR Inten -- 1.0321 61.5938 102.6919 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.10 0.00 -0.25 0.00 0.60 0.08 0.00 2 6 0.00 -0.00 -0.08 0.49 -0.10 0.00 -0.19 0.09 -0.00 3 8 -0.00 0.00 0.04 -0.12 0.21 -0.00 0.07 -0.05 0.00 4 1 0.00 -0.00 0.69 0.53 -0.31 -0.00 -0.08 -0.50 0.00 5 1 0.01 -0.46 0.20 -0.21 -0.18 -0.02 0.12 0.18 -0.01 6 1 -0.01 0.46 0.20 -0.21 -0.18 0.02 0.12 0.18 0.01 7 8 -0.00 0.00 0.04 -0.26 0.13 -0.00 -0.47 -0.07 -0.00 7 8 9 A" A" A' Frequencies -- 1067.0802 1281.0808 1345.1535 Red. masses -- 1.8651 1.0828 1.2097 Frc consts -- 1.2513 1.0470 1.2897 IR Inten -- 0.4062 25.3332 26.6036 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.16 -0.00 -0.00 0.02 0.03 0.05 0.00 2 6 -0.00 0.00 0.20 -0.00 0.00 0.07 0.06 -0.06 0.00 3 8 0.00 -0.00 -0.04 0.00 -0.00 -0.01 -0.05 -0.02 -0.00 4 1 -0.00 -0.00 -0.65 0.00 -0.00 -0.15 -0.14 0.92 -0.00 5 1 -0.28 -0.37 0.19 0.65 -0.25 -0.05 0.24 -0.09 0.00 6 1 0.28 0.37 0.19 -0.65 0.25 -0.05 0.24 -0.09 -0.00 7 8 -0.00 -0.00 0.05 0.00 0.00 -0.04 -0.04 -0.02 -0.00 10 11 12 A' A' A' Frequencies -- 1404.1104 1583.5928 1901.2616 Red. masses -- 1.1643 1.0659 9.2424 Frc consts -- 1.3525 1.5749 19.6842 IR Inten -- 40.1159 13.6075 224.2944 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.06 -0.00 -0.04 -0.05 -0.00 -0.03 0.00 -0.00 2 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.26 0.61 0.00 3 8 0.02 0.04 0.00 -0.00 -0.01 -0.00 -0.20 -0.44 -0.00 4 1 0.08 -0.35 -0.00 0.01 -0.04 0.00 0.50 -0.09 -0.00 5 1 0.55 -0.36 0.03 0.32 0.47 -0.42 0.13 -0.14 0.05 6 1 0.55 -0.36 -0.03 0.32 0.47 0.42 0.13 -0.14 -0.05 7 8 -0.04 -0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 13 14 15 A' A" A' Frequencies -- 2914.3686 3079.9018 3082.2403 Red. masses -- 1.0938 1.0936 1.0433 Frc consts -- 5.4736 6.1121 5.8397 IR Inten -- 67.8148 2.0170 110.6280 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.02 -0.05 0.00 2 6 -0.09 -0.02 -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 0.00 0.00 0.00 4 1 0.97 0.20 -0.00 0.00 -0.00 0.00 0.06 -0.00 -0.00 5 1 -0.02 -0.01 -0.04 0.21 0.38 0.56 0.20 0.34 0.59 6 1 -0.02 -0.01 0.04 -0.21 -0.38 0.56 0.20 0.34 -0.59 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.680250 294.678222 368.629305 X -0.582845 0.812583 0.000000 Y 0.812583 0.582845 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03506 0.29393 0.23496 Rotational constants (GHZ): 21.56711 6.12445 4.89582 Zero-point vibrational energy 127634.9 (Joules/Mol) 30.50547 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.10 384.28 991.01 1023.42 1092.02 (Kelvin) 1525.00 1535.29 1843.19 1935.38 2020.20 2278.44 2735.49 4193.13 4431.29 4434.66 Zero-point correction= 0.048614 (Hartree/Particle) Thermal correction to Energy= 0.052886 Thermal correction to Enthalpy= 0.053831 Thermal correction to Gibbs Free Energy= 0.022066 Sum of electronic and zero-point Energies= -245.026934 Sum of electronic and thermal Energies= -245.022661 Sum of electronic and thermal Enthalpies= -245.021717 Sum of electronic and thermal Free Energies= -245.053481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.187 13.011 66.854 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.723 Vibrational 31.409 7.049 4.885 Vibration 1 0.635 1.848 2.189 Vibration 2 0.672 1.734 1.615 Q Log10(Q) Ln(Q) Total Bot 0.708319D-10 -10.149771 -23.370711 Total V=0 0.162515D+13 12.210893 28.116620 Vib (Bot) 0.110785D-21 -21.955521 -50.554454 Vib (Bot) 1 0.103022D+01 0.012929 0.029769 Vib (Bot) 2 0.724651D+00 -0.139871 -0.322065 Vib (V=0) 0.254181D+01 0.405143 0.932877 Vib (V=0) 1 0.164514D+01 0.216203 0.497826 Vib (V=0) 2 0.138041D+01 0.140008 0.322379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.341292D+05 4.533126 10.437908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000245 -0.000000000 -0.000000352 2 6 -0.000000626 0.000000000 0.000000317 3 8 -0.000000758 -0.000000000 0.000000465 4 1 -0.000000762 -0.000000000 -0.000000545 5 1 0.000000566 -0.000000040 -0.000000290 6 1 0.000000566 0.000000040 -0.000000290 7 8 0.000000770 -0.000000000 0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000770 RMS 0.000000449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000244 RMS 0.000000088 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 --- 0.00300 0.04197 0.06341 0.08060 0.10916 Eigenvalues --- 0.12801 0.13189 0.14686 0.23140 0.24130 Eigenvalues --- 0.30306 0.31791 0.33632 0.43172 0.97970 Angle between quadratic step and forces= 21.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89570 0.00000 0.00000 0.00000 0.00000 2.89570 R2 1.97508 -0.00000 0.00000 -0.00000 -0.00000 1.97508 R3 1.97508 -0.00000 0.00000 -0.00000 -0.00000 1.97508 R4 2.50040 0.00000 0.00000 0.00000 0.00000 2.50040 R5 2.22231 0.00000 0.00000 -0.00000 -0.00000 2.22231 R6 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A1 1.79706 -0.00000 0.00000 0.00000 0.00000 1.79706 A2 1.79706 -0.00000 0.00000 0.00000 0.00000 1.79706 A3 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A4 1.81043 0.00000 0.00000 0.00000 0.00000 1.81043 A5 1.98228 0.00000 0.00000 -0.00000 -0.00000 1.98228 A6 1.98228 0.00000 0.00000 -0.00000 -0.00000 1.98228 A7 2.14149 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A8 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A9 2.21225 0.00000 0.00000 0.00000 0.00000 2.21225 D1 2.20232 -0.00000 0.00000 -0.00000 -0.00000 2.20232 D2 -0.93927 -0.00000 0.00000 -0.00000 -0.00000 -0.93927 D3 -2.20232 0.00000 0.00000 0.00000 0.00000 -2.20232 D4 0.93927 0.00000 0.00000 0.00000 0.00000 0.93927 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.739359D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0452 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0452 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3232 -DE/DX = 0.0 ! ! R5 R(2,3) 1.176 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1085 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.964 -DE/DX = 0.0 ! ! A2 A(2,1,6) 102.964 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.3293 -DE/DX = 0.0 ! ! A4 A(5,1,6) 103.7297 -DE/DX = 0.0 ! ! A5 A(5,1,7) 113.576 -DE/DX = 0.0 ! ! A6 A(6,1,7) 113.576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6981 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5493 -DE/DX = 0.0 ! ! A9 A(3,2,4) 126.7526 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 126.1836 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -53.8164 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -126.1836 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 53.8164 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.238340D+01 0.605801D+01 0.202073D+02 x -0.234169D+01 -0.595199D+01 -0.198537D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.443941D+00 0.112839D+01 0.376389D+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 0.342418D+02 0.507410D+01 0.564570D+01 aniso 0.171126D+02 0.253583D+01 0.282149D+01 xx 0.398468D+02 0.590468D+01 0.656984D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.232845D+02 0.345040D+01 0.383909D+01 zx -0.274794D+01 -0.407203D+00 -0.453075D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.395940D+02 0.586723D+01 0.652817D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000473 -0.00000000 0.00000457 6 2.84501643 0.00000000 0.53936316 8 4.37286165 0.00000000 -1.07443410 1 3.20209791 0.00000000 2.60351723 1 -0.64699087 -1.55351431 1.03390732 1 -0.64699087 1.55351431 1.03390732 8 -0.75582716 -0.00000000 -2.38342863 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.238340D+01 0.605801D+01 0.202073D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.238340D+01 0.605801D+01 0.202073D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.342418D+02 0.507410D+01 0.564570D+01 aniso 0.171126D+02 0.253583D+01 0.282149D+01 xx 0.385970D+02 0.571949D+01 0.636379D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.232845D+02 0.345040D+01 0.383909D+01 zx 0.251102D+01 0.372094D+00 0.414011D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.408438D+02 0.605242D+01 0.673423D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N syn-formamide-N-oxide Cs\\0,1\N,-0.0000028434, 0.,-0.0000020075\C,-0.0000004397,0.,1.5323341186\O,0.9896337631,0.,2.1 676196749\H,-1.0379919101,0.,1.9214431518\H,-0.6013171058,-0.822084371 9,-0.2344725829\H,-0.6013171058,0.8220843719,-0.2344725829\O,1.1646846 055,0.,-0.6278932727\\Version=ES64L-G16RevC.01\State=1-A'\HF=-245.0755 474\RMSD=1.453e-09\RMSF=4.489e-07\ZeroPoint=0.0486136\Thermal=0.052886 4\ETot=-245.0226609\HTot=-245.0217168\GTot=-245.0534811\Dipole=-2.3416 927,0.,0.4439415\DipoleDeriv=0.8368418,0.,-0.5884056,0.,0.3634457,0.,- 0.4470306,0.,-0.0610078,0.9802596,0.,0.5675631,0.,0.1628815,0.,0.24374 ,0.,1.2983929,-0.6434415,0.,-0.5482414,0.,-0.265302,0.,-0.1851358,0.,- 0.749458,-0.206028,0.,0.102432,0.,0.0976298,0.,0.0265089,0.,-0.0668527 ,-0.0790332,-0.1452667,0.0504598,-0.1934071,0.0619284,0.0643327,0.0534 895,0.060174,0.127858,-0.0790332,0.1452667,0.0504598,0.1934071,0.06192 84,-0.0643327,0.0534895,-0.060174,0.127858,-0.8095657,0.,0.3657323,0., -0.4825118,0.,0.2549385,0.,-0.6767905\Polar=39.8467655,0.,23.2844667,- 2.7479446,0.,39.5940186\Quadrupole=1.2774905,1.9832128,-3.2607033,0.,1 .9637807,0.\PG=CS [SG(C1H1N1O2),X(H2)]\NImag=0\\0.50997494,0.,0.578888 19,0.03442703,0.,0.35521737,-0.09428433,0.,0.02322592,1.00560602,0.,-0 .08591507,0.,0.,0.18788922,0.01676433,0.,-0.06054767,0.24081778,0.,0.5 0902687,-0.01218487,0.,-0.03292426,-0.67003149,0.,-0.34577728,0.712158 17,0.,0.02624899,0.,0.,-0.05962144,0.,0.,0.02178726,-0.05836696,0.,-0. 04455059,-0.34388884,0.,-0.30443670,0.40484996,0.,0.33811112,0.0064670 2,0.,-0.00661826,-0.22971870,0.,0.08575041,-0.04156773,0.,-0.00501092, 0.26933280,0.,0.01507006,0.,0.,-0.05281326,0.,0.,0.01778629,0.,0.,0.01 917543,0.03339434,0.,-0.00485209,0.07861473,0.,-0.09474386,-0.02640776 ,0.,0.01417129,-0.08070287,0.,0.09212679,-0.10280869,-0.10932643,-0.04 199466,0.00270222,-0.00588522,-0.00891971,-0.00163518,0.00002833,-0.00 041833,-0.00019818,0.00111657,-0.00187187,0.13763791,-0.09147506,-0.22 414945,-0.06336097,0.00066230,-0.00047318,-0.00367267,0.00149633,-0.00 115759,0.00215616,0.00020974,0.00012574,-0.00178417,0.11980430,0.24174 000,-0.03992729,-0.06891616,-0.07206053,-0.02181535,-0.03056625,-0.010 21099,-0.00004424,0.00424158,-0.00652976,0.00237778,0.00360050,0.00023 519,0.03523505,0.06349778,0.07737388,-0.10280869,0.10932643,-0.0419946 6,0.00270222,0.00588522,-0.00891971,-0.00163518,-0.00002833,-0.0004183 3,-0.00019818,-0.00111657,-0.00187187,0.01148070,-0.01351070,0.0036217 9,0.13763791,0.09147506,-0.22414945,0.06336097,-0.00066230,-0.00047318 ,0.00367267,-0.00149633,-0.00115759,-0.00215616,-0.00020974,0.00012574 ,0.00178417,0.01351070,-0.03158272,0.01191495,-0.11980430,0.24174000,- 0.03992729,0.06891616,-0.07206053,-0.02181535,0.03056625,-0.01021099,- 0.00004424,-0.00424158,-0.00652976,0.00237778,-0.00360050,0.00023519,0 .00362179,-0.01191495,0.00609913,0.03523505,-0.06349778,0.07737388,-0. 20435537,0.,0.06587887,-0.01697594,0.,0.02028418,0.01489628,0.,0.00325 343,-0.00411704,0.,-0.00115471,-0.04717877,-0.01718692,0.02055226,-0.0 4717877,0.01718692,0.02055226,0.30490961,0.,-0.08599327,0.,0.,0.011406 90,0.,0.,-0.00388592,0.,0.,0.00052999,0.,-0.01924824,0.01549720,0.0162 2761,0.01924824,0.01549720,-0.01622761,0.,0.04694789,0.05363583,0.,-0. 10114595,0.04486112,0.,-0.02887667,0.00034782,0.,0.00976440,0.00182608 ,0.,-0.00717249,0.01434773,0.01507882,0.00509309,0.01434773,-0.0150788 2,0.00509309,-0.12936630,0.,0.11724455\\-0.00000025,0.,0.00000035,0.00 000063,0.,-0.00000032,0.00000076,0.,-0.00000047,0.00000076,0.,0.000000 54,-0.00000057,0.00000004,0.00000029,-0.00000057,-0.00000004,0.0000002 9,-0.00000077,0.,-0.00000069\\\@ The archive entry for this job was punched. LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 41.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:55:52 2024.