Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635201/Gau-193201.inp" -scrdir="/scratch/webmo-5066/635201/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 193202. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; ------------------------------ CH3O2N TS7-8 formamide-N-oxide ------------------------------ 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 1.53165 B2 1.17721 B3 1.10624 B4 1.04114 B5 1.03718 B6 1.34579 A1 121.99191 A2 112.12861 A3 104.95547 A4 105.54796 A5 114.87509 D1 178.98064 D2 81.62779 D3 -167.21415 D4 -42.22978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 estimate D2E/DX2 ! ! R2 R(1,5) 1.0411 estimate D2E/DX2 ! ! R3 R(1,6) 1.0372 estimate D2E/DX2 ! ! R4 R(1,7) 1.3458 estimate D2E/DX2 ! ! R5 R(2,3) 1.1772 estimate D2E/DX2 ! ! R6 R(2,4) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.9555 estimate D2E/DX2 ! ! A2 A(2,1,6) 105.548 estimate D2E/DX2 ! ! A3 A(2,1,7) 114.8751 estimate D2E/DX2 ! ! A4 A(5,1,6) 105.4728 estimate D2E/DX2 ! ! A5 A(5,1,7) 112.3193 estimate D2E/DX2 ! ! A6 A(6,1,7) 112.8535 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9919 estimate D2E/DX2 ! ! A8 A(1,2,4) 112.1286 estimate D2E/DX2 ! ! A9 A(3,2,4) 125.8707 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 81.6278 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -99.3916 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -167.2142 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 11.7665 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -42.2298 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 136.7509 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= 31 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.531652 3 8 0 0.998422 0.000000 2.155339 4 1 0 -1.024590 0.018231 1.948357 5 1 0 0.146459 -0.995158 -0.268686 6 1 0 -0.974452 0.221137 -0.278012 7 8 0 0.904050 0.820599 -0.566095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.531652 0.000000 3 O 2.375360 1.177214 0.000000 4 H 2.201411 1.106237 2.033654 0.000000 5 H 1.041144 2.062282 2.755373 2.704365 0.000000 6 H 1.037183 2.067206 3.140434 2.236158 1.654056 7 O 1.345791 2.427187 2.844028 3.268932 1.989817 6 7 6 H 0.000000 7 O 1.992766 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 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 7 0 -0.689281 0.488836 0.154258 2 6 0 0.810346 0.417111 -0.148945 3 8 0 1.451402 -0.539056 0.097274 4 1 0 1.183465 1.342134 -0.627353 5 1 0 -0.747734 0.732212 1.164868 6 1 0 -1.035636 1.325060 -0.352216 7 8 0 -1.381051 -0.626434 -0.143704 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7402351 5.9634856 4.9492032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.9790426100 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 126 RedAO= T EigKep= 3.58D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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. Keep R1 ints in memory in canonical form, NReq=33243020. 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) = -245.073026754 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 -- -19.18844 -19.07106 -14.47855 -10.33593 -1.13491 Alpha occ. eigenvalues -- -1.07014 -0.84012 -0.66367 -0.60347 -0.56729 Alpha occ. eigenvalues -- -0.50503 -0.46184 -0.43758 -0.34466 -0.23733 Alpha occ. eigenvalues -- -0.23458 Alpha virt. eigenvalues -- -0.08829 -0.03310 0.00159 0.02100 0.04197 Alpha virt. eigenvalues -- 0.07666 0.07878 0.08357 0.11491 0.12878 Alpha virt. eigenvalues -- 0.17363 0.18273 0.19168 0.20249 0.20811 Alpha virt. eigenvalues -- 0.23481 0.24524 0.25734 0.26682 0.27609 Alpha virt. eigenvalues -- 0.29565 0.37914 0.38486 0.44734 0.47274 Alpha virt. eigenvalues -- 0.49776 0.52647 0.56963 0.58901 0.64371 Alpha virt. eigenvalues -- 0.66774 0.71544 0.72395 0.77274 0.80327 Alpha virt. eigenvalues -- 0.88877 0.99597 1.02421 1.04225 1.04892 Alpha virt. eigenvalues -- 1.07701 1.12618 1.13046 1.16049 1.19366 Alpha virt. eigenvalues -- 1.20333 1.31905 1.39451 1.41840 1.47889 Alpha virt. eigenvalues -- 1.55250 1.56224 1.60274 1.61565 1.63955 Alpha virt. eigenvalues -- 1.65878 1.72113 1.78441 1.83730 1.86857 Alpha virt. eigenvalues -- 1.98634 2.05297 2.09308 2.23622 2.28185 Alpha virt. eigenvalues -- 2.30180 2.36624 2.42060 2.47301 2.48755 Alpha virt. eigenvalues -- 2.54542 2.69007 2.74731 2.76694 2.82632 Alpha virt. eigenvalues -- 3.15968 3.25427 3.30627 3.32171 3.39083 Alpha virt. eigenvalues -- 3.65258 3.87055 4.29021 4.52927 4.66016 Alpha virt. eigenvalues -- 4.92771 4.94995 4.97372 4.99773 5.01619 Alpha virt. eigenvalues -- 5.04493 5.11648 5.21513 5.27538 5.85486 Alpha virt. eigenvalues -- 5.97292 6.73297 6.77259 6.83201 6.85327 Alpha virt. eigenvalues -- 6.95233 7.04367 7.08054 7.14376 7.16039 Alpha virt. eigenvalues -- 7.28466 23.97833 35.47272 49.88716 49.96791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.359957 0.098863 -0.029707 -0.076314 0.341556 0.279651 2 C 0.098863 4.900580 0.446462 0.408116 -0.018929 -0.031134 3 O -0.029707 0.446462 7.914638 -0.059954 -0.022800 0.008113 4 H -0.076314 0.408116 -0.059954 0.583614 0.007367 0.010839 5 H 0.341556 -0.018929 -0.022800 0.007367 0.596535 -0.103126 6 H 0.279651 -0.031134 0.008113 0.010839 -0.103126 0.663896 7 O 0.173644 -0.052246 -0.008569 0.007380 -0.070110 -0.073274 7 1 N 0.173644 2 C -0.052246 3 O -0.008569 4 H 0.007380 5 H -0.070110 6 H -0.073274 7 O 8.509123 Mulliken charges: 1 1 N -0.147651 2 C 0.248288 3 O -0.248183 4 H 0.118952 5 H 0.269507 6 H 0.245034 7 O -0.485948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.366891 2 C 0.367241 3 O -0.248183 7 O -0.485948 Electronic spatial extent (au): = 258.1861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5015 Y= 5.7257 Z= 0.6546 Tot= 5.9554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2913 YY= -22.2464 ZZ= -21.4785 XY= -2.4121 XZ= -1.8601 YZ= -0.1567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9525 YY= 2.0923 ZZ= 2.8602 XY= -2.4121 XZ= -1.8601 YZ= -0.1567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8557 YYY= 4.4814 ZZZ= 3.3295 XYY= -0.1137 XXY= 8.4690 XXZ= 0.5921 XZZ= 0.0876 YZZ= 2.1663 YYZ= -0.8961 XYZ= -0.2837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.4154 YYYY= -71.7685 ZZZZ= -28.3624 XXXY= -6.1037 XXXZ= -1.6877 YYYX= -4.8744 YYYZ= -0.9513 ZZZX= -2.5835 ZZZY= 1.1779 XXYY= -44.3006 XXZZ= -38.8817 YYZZ= -16.6791 XXYZ= -0.6475 YYXZ= -0.1094 ZZXY= -2.7361 N-N= 1.189790426100D+02 E-N=-8.142548514378D+02 KE= 2.442652068776D+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 7 0.000239794 0.000222085 -0.000198019 2 6 0.000015338 -0.000062422 0.000129492 3 8 -0.000001400 0.000017163 -0.000012876 4 1 -0.000000486 0.000028944 -0.000010581 5 1 0.000008799 -0.000066656 -0.000001945 6 1 -0.000035569 0.000029751 -0.000037955 7 8 -0.000226475 -0.000168866 0.000131884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239794 RMS 0.000114156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310476 RMS 0.000075398 Search for a saddle point. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00231 0.06628 0.08246 0.16000 Eigenvalues --- 0.16000 0.16000 0.22001 0.22606 0.29271 Eigenvalues --- 0.33002 0.41129 0.41706 0.55927 1.17160 Eigenvectors required to have negative eigenvalues: D3 D1 D5 D4 D2 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D6 A8 A9 A7 A6 1 -0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.300037199D-03 Lambda=-8.13291237D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00348975 RMS(Int)= 0.00001890 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89440 0.00011 0.00000 0.00036 0.00036 2.89476 R2 1.96748 0.00007 0.00000 0.00016 0.00016 1.96764 R3 1.95999 0.00005 0.00000 0.00012 0.00012 1.96011 R4 2.54318 -0.00031 0.00000 -0.00056 -0.00056 2.54262 R5 2.22461 -0.00001 0.00000 -0.00001 -0.00001 2.22460 R6 2.09048 -0.00000 0.00000 -0.00001 -0.00001 2.09048 A1 1.83182 -0.00002 0.00000 -0.00006 -0.00006 1.83176 A2 1.84216 0.00003 0.00000 0.00018 0.00018 1.84234 A3 2.00495 -0.00001 0.00000 -0.00006 -0.00006 2.00489 A4 1.84085 0.00000 0.00000 0.00008 0.00008 1.84093 A5 1.96034 0.00002 0.00000 0.00016 0.00016 1.96051 A6 1.96966 -0.00003 0.00000 -0.00028 -0.00028 1.96939 A7 2.12916 -0.00001 0.00000 -0.00009 -0.00011 2.12905 A8 1.95701 -0.00001 0.00000 -0.00013 -0.00016 1.95685 A9 2.19686 0.00001 0.00000 0.00000 -0.00002 2.19683 D1 1.42467 0.00001 0.00000 0.01271 0.01270 1.43738 D2 -1.73471 -0.00002 0.00000 0.00001 0.00001 -1.73470 D3 -2.91844 0.00002 0.00000 0.01284 0.01284 -2.90560 D4 0.20536 -0.00001 0.00000 0.00014 0.00014 0.20551 D5 -0.73705 0.00000 0.00000 0.01258 0.01258 -0.72447 D6 2.38675 -0.00003 0.00000 -0.00012 -0.00012 2.38663 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.010637 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy= 1.645729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000060 -0.000540 -0.000067 2 6 0 0.000128 -0.003513 1.531774 3 8 0 0.998641 0.005629 2.155241 4 1 0 -1.024427 0.016299 1.948478 5 1 0 0.144054 -0.995612 -0.270660 6 1 0 -0.974007 0.223549 -0.277720 7 8 0 0.905560 0.818997 -0.564492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.531844 0.000000 3 O 2.375457 1.177210 0.000000 4 H 2.201464 1.106232 2.033634 0.000000 5 H 1.041228 2.062460 2.760037 2.704420 0.000000 6 H 1.037246 2.067550 3.139766 2.236393 1.654225 7 O 1.345498 2.427068 2.840278 3.268668 1.989732 6 7 6 H 0.000000 7 O 1.992378 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 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 7 0 -0.690036 0.489574 0.152559 2 6 0 0.810906 0.418802 -0.145282 3 8 0 1.450007 -0.539904 0.096081 4 1 0 1.184026 1.342239 -0.626732 5 1 0 -0.752226 0.737592 1.161903 6 1 0 -1.036205 1.322816 -0.359060 7 8 0 -1.378855 -0.627906 -0.142622 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7014497 5.9746748 4.9518146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.9951610858 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 126 RedAO= T EigKep= 3.57D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635201/Gau-193202.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000498 0.000229 -0.000173 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=33243020. 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) = -245.073021746 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0033 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 7 0.000352619 -0.000032958 -0.000299770 2 6 0.000017684 0.001265822 0.000215123 3 8 -0.000053805 -0.000455513 -0.000014921 4 1 -0.000026396 -0.000485099 0.000003168 5 1 -0.000048595 -0.000040987 -0.000062765 6 1 -0.000025771 -0.000029020 0.000062045 7 8 -0.000215735 -0.000222245 0.000097120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265822 RMS 0.000340135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352373 RMS 0.000186419 Search for a saddle point. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00945 0.04304 0.06639 0.08294 0.16000 Eigenvalues --- 0.16000 0.16105 0.22007 0.22649 0.29401 Eigenvalues --- 0.33003 0.41135 0.41706 0.56209 1.17170 Eigenvectors required to have negative eigenvalues: D2 D4 D6 D1 D3 1 -0.45593 -0.44756 -0.44452 -0.36882 -0.36045 D5 A2 R1 R4 A1 1 -0.35741 0.01209 -0.01145 0.00962 -0.00736 RFO step: Lambda0=1.558105917D-06 Lambda=-1.18696144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325553 RMS(Int)= 0.00001666 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89476 0.00020 0.00000 0.00004 0.00004 2.89480 R2 1.96764 0.00005 0.00000 0.00001 0.00001 1.96764 R3 1.96011 0.00000 0.00000 0.00000 0.00000 1.96011 R4 2.54262 -0.00032 0.00000 -0.00003 -0.00003 2.54259 R5 2.22460 -0.00006 0.00000 -0.00000 -0.00000 2.22460 R6 2.09048 0.00002 0.00000 0.00000 0.00000 2.09048 A1 1.83176 0.00007 0.00000 0.00003 0.00003 1.83178 A2 1.84234 -0.00012 0.00000 -0.00005 -0.00005 1.84229 A3 2.00489 0.00010 0.00000 0.00003 0.00003 2.00492 A4 1.84093 -0.00003 0.00000 -0.00003 -0.00003 1.84090 A5 1.96051 -0.00004 0.00000 0.00000 0.00000 1.96051 A6 1.96939 0.00003 0.00000 0.00001 0.00001 1.96939 A7 2.12905 0.00004 0.00000 0.00011 0.00008 2.12913 A8 1.95685 -0.00001 0.00000 0.00012 0.00010 1.95695 A9 2.19683 -0.00001 0.00000 0.00012 0.00010 2.19694 D1 1.43738 -0.00025 0.00000 -0.01187 -0.01187 1.42551 D2 -1.73470 0.00035 0.00000 0.00009 0.00009 -1.73461 D3 -2.90560 -0.00031 0.00000 -0.01191 -0.01191 -2.91751 D4 0.20551 0.00029 0.00000 0.00005 0.00005 0.20556 D5 -0.72447 -0.00030 0.00000 -0.01191 -0.01191 -0.73638 D6 2.38663 0.00030 0.00000 0.00005 0.00005 2.38668 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000186 0.000300 YES Maximum Displacement 0.009938 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-5.155617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000044 -0.000031 -0.000083 2 6 0 0.000047 -0.000197 1.531781 3 8 0 0.998485 0.000370 2.155434 4 1 0 -1.024562 0.018092 1.948428 5 1 0 0.146321 -0.995281 -0.268865 6 1 0 -0.974367 0.221431 -0.278216 7 8 0 0.903920 0.820426 -0.565925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.531865 0.000000 3 O 2.375529 1.177209 0.000000 4 H 2.201554 1.106233 2.033687 0.000000 5 H 1.041232 2.062502 2.755853 2.704492 0.000000 6 H 1.037246 2.067533 3.140647 2.236472 1.654212 7 O 1.345480 2.427093 2.843805 3.268754 1.989721 6 7 6 H 0.000000 7 O 1.992369 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 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 7 0 -0.689517 0.488721 0.154185 2 6 0 0.810398 0.417257 -0.148730 3 8 0 1.451444 -0.538984 0.097205 4 1 0 1.183341 1.342269 -0.627287 5 1 0 -0.748205 0.732450 1.164786 6 1 0 -1.036142 1.324656 -0.352712 7 8 0 -1.380789 -0.626511 -0.143668 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7416872 5.9637661 4.9493372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.9817687575 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 126 RedAO= T EigKep= 3.58D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635201/Gau-193202.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000483 -0.000210 0.000112 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=33243020. 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) = -245.073026952 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0033 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 7 0.000143359 0.000142888 -0.000158379 2 6 0.000000671 -0.000002958 0.000096157 3 8 -0.000012095 -0.000004750 -0.000024219 4 1 -0.000002727 0.000000392 -0.000004653 5 1 -0.000009281 -0.000034232 0.000011082 6 1 -0.000025111 -0.000013908 0.000012302 7 8 -0.000094816 -0.000087434 0.000067710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158379 RMS 0.000068892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145385 RMS 0.000037826 Search for a saddle point. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00943 0.04356 0.06747 0.08444 0.15388 Eigenvalues --- 0.16013 0.16442 0.21813 0.22641 0.26733 Eigenvalues --- 0.33003 0.40505 0.41600 0.49637 1.17099 Eigenvectors required to have negative eigenvalues: D2 D4 D6 D1 D3 1 -0.45591 -0.44518 -0.44482 -0.37029 -0.35957 D5 A2 R1 R4 A3 1 -0.35921 0.01353 -0.01319 0.01181 -0.00752 RFO step: Lambda0=6.693690741D-14 Lambda=-9.89332907D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007840 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89480 0.00007 0.00000 0.00032 0.00032 2.89512 R2 1.96764 0.00003 0.00000 0.00010 0.00010 1.96774 R3 1.96011 0.00002 0.00000 0.00006 0.00006 1.96017 R4 2.54259 -0.00015 0.00000 -0.00035 -0.00035 2.54224 R5 2.22460 -0.00002 0.00000 -0.00002 -0.00002 2.22458 R6 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A1 1.83178 -0.00003 0.00000 -0.00021 -0.00021 1.83157 A2 1.84229 -0.00002 0.00000 -0.00016 -0.00016 1.84213 A3 2.00492 0.00000 0.00000 0.00002 0.00002 2.00494 A4 1.84090 0.00000 0.00000 -0.00007 -0.00007 1.84084 A5 1.96051 0.00002 0.00000 0.00023 0.00023 1.96074 A6 1.96939 0.00002 0.00000 0.00014 0.00014 1.96953 A7 2.12913 -0.00002 0.00000 -0.00010 -0.00010 2.12903 A8 1.95695 0.00000 0.00000 -0.00001 -0.00001 1.95695 A9 2.19694 0.00001 0.00000 0.00011 0.00011 2.19704 D1 1.42551 0.00000 0.00000 0.00011 0.00011 1.42562 D2 -1.73461 0.00001 0.00000 0.00013 0.00013 -1.73449 D3 -2.91751 -0.00001 0.00000 -0.00011 -0.00011 -2.91762 D4 0.20556 -0.00001 0.00000 -0.00010 -0.00010 0.20546 D5 -0.73638 -0.00000 0.00000 -0.00004 -0.00004 -0.73642 D6 2.38668 0.00000 0.00000 -0.00002 -0.00002 2.38666 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-4.946661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0412 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0372 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3455 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.1772 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.9534 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5554 -DE/DX = 0.0 ! ! A3 A(2,1,7) 114.8734 -DE/DX = 0.0 ! ! A4 A(5,1,6) 105.4761 -DE/DX = 0.0 ! ! A5 A(5,1,7) 112.3289 -DE/DX = 0.0 ! ! A6 A(6,1,7) 112.838 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9902 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1252 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.8751 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 81.6755 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -99.3861 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -167.1607 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 11.7777 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -42.1917 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 136.7467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000044 -0.000031 -0.000083 2 6 0 0.000047 -0.000197 1.531781 3 8 0 0.998485 0.000370 2.155434 4 1 0 -1.024562 0.018092 1.948428 5 1 0 0.146321 -0.995281 -0.268865 6 1 0 -0.974367 0.221431 -0.278216 7 8 0 0.903920 0.820426 -0.565925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.531865 0.000000 3 O 2.375529 1.177209 0.000000 4 H 2.201554 1.106233 2.033687 0.000000 5 H 1.041232 2.062502 2.755853 2.704492 0.000000 6 H 1.037246 2.067533 3.140647 2.236472 1.654212 7 O 1.345480 2.427093 2.843805 3.268754 1.989721 6 7 6 H 0.000000 7 O 1.992369 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 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 7 0 -0.689517 0.488721 0.154185 2 6 0 0.810398 0.417257 -0.148730 3 8 0 1.451444 -0.538984 0.097205 4 1 0 1.183341 1.342269 -0.627287 5 1 0 -0.748205 0.732450 1.164786 6 1 0 -1.036142 1.324656 -0.352712 7 8 0 -1.380789 -0.626511 -0.143668 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7416872 5.9637661 4.9493372 ********************************************************************** 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 -- -19.18845 -19.07105 -14.47856 -10.33591 -1.13490 Alpha occ. eigenvalues -- -1.07024 -0.84007 -0.66363 -0.60346 -0.56727 Alpha occ. eigenvalues -- -0.50503 -0.46183 -0.43760 -0.34468 -0.23733 Alpha occ. eigenvalues -- -0.23458 Alpha virt. eigenvalues -- -0.08827 -0.03309 0.00160 0.02100 0.04194 Alpha virt. eigenvalues -- 0.07666 0.07880 0.08356 0.11490 0.12877 Alpha virt. eigenvalues -- 0.17357 0.18272 0.19175 0.20249 0.20819 Alpha virt. eigenvalues -- 0.23483 0.24524 0.25733 0.26683 0.27615 Alpha virt. eigenvalues -- 0.29565 0.37916 0.38490 0.44734 0.47276 Alpha virt. eigenvalues -- 0.49780 0.52644 0.56967 0.58901 0.64370 Alpha virt. eigenvalues -- 0.66773 0.71549 0.72402 0.77278 0.80319 Alpha virt. eigenvalues -- 0.88875 0.99600 1.02419 1.04221 1.04890 Alpha virt. eigenvalues -- 1.07701 1.12617 1.13043 1.16046 1.19365 Alpha virt. eigenvalues -- 1.20332 1.31905 1.39449 1.41840 1.47892 Alpha virt. eigenvalues -- 1.55251 1.56229 1.60278 1.61573 1.63955 Alpha virt. eigenvalues -- 1.65874 1.72113 1.78440 1.83726 1.86859 Alpha virt. eigenvalues -- 1.98648 2.05304 2.09318 2.23627 2.28192 Alpha virt. eigenvalues -- 2.30174 2.36616 2.42061 2.47309 2.48755 Alpha virt. eigenvalues -- 2.54531 2.69010 2.74734 2.76689 2.82635 Alpha virt. eigenvalues -- 3.15960 3.25428 3.30625 3.32172 3.39085 Alpha virt. eigenvalues -- 3.65260 3.87055 4.29037 4.52900 4.66006 Alpha virt. eigenvalues -- 4.92766 4.94986 4.97374 4.99758 5.01615 Alpha virt. eigenvalues -- 5.04503 5.11635 5.21506 5.27529 5.85563 Alpha virt. eigenvalues -- 5.97306 6.73297 6.77258 6.83203 6.85329 Alpha virt. eigenvalues -- 6.95233 7.04375 7.08059 7.14376 7.16039 Alpha virt. eigenvalues -- 7.28451 23.97830 35.47272 49.88715 49.96794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.359549 0.098816 -0.029654 -0.076280 0.341350 0.279931 2 C 0.098816 4.900819 0.446474 0.408070 -0.018891 -0.031224 3 O -0.029654 0.446474 7.914587 -0.059970 -0.022797 0.008098 4 H -0.076280 0.408070 -0.059970 0.583632 0.007370 0.010842 5 H 0.341350 -0.018891 -0.022797 0.007370 0.596868 -0.103166 6 H 0.279931 -0.031224 0.008098 0.010842 -0.103166 0.663915 7 O 0.173771 -0.052304 -0.008572 0.007384 -0.070124 -0.073410 7 1 N 0.173771 2 C -0.052304 3 O -0.008572 4 H 0.007384 5 H -0.070124 6 H -0.073410 7 O 8.509203 Mulliken charges: 1 1 N -0.147484 2 C 0.248241 3 O -0.248165 4 H 0.118952 5 H 0.269389 6 H 0.245014 7 O -0.485948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.366920 2 C 0.367193 3 O -0.248165 7 O -0.485948 Electronic spatial extent (au): = 258.1792 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4996 Y= 5.7254 Z= 0.6539 Tot= 5.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2867 YY= -22.2487 ZZ= -21.4786 XY= -2.4132 XZ= -1.8589 YZ= -0.1575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9487 YY= 2.0893 ZZ= 2.8594 XY= -2.4132 XZ= -1.8589 YZ= -0.1575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8455 YYY= 4.4766 ZZZ= 3.3259 XYY= -0.1119 XXY= 8.4707 XXZ= 0.5914 XZZ= 0.0854 YZZ= 2.1658 YYZ= -0.8966 XYZ= -0.2827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.3923 YYYY= -71.7792 ZZZZ= -28.3623 XXXY= -6.1109 XXXZ= -1.6860 YYYX= -4.8725 YYYZ= -0.9517 ZZZX= -2.5823 ZZZY= 1.1760 XXYY= -44.3021 XXZZ= -38.8768 YYZZ= -16.6788 XXYZ= -0.6492 YYXZ= -0.1091 ZZXY= -2.7371 N-N= 1.189817687575D+02 E-N=-8.142604914017D+02 KE= 2.442653578514D+02 B after Tr= -0.000054 0.000202 -0.000142 Rot= 1.000000 -0.000041 -0.000003 0.000063 Ang= -0.01 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=1.53186455 B2=1.17720852 B3=1.10623343 B4=1.04123192 B5=1.03724631 B6=1.34548019 A1=121.99018272 A2=112.12516471 A3=104.95342636 A4=105.55544187 A5=114.87341345 D1=178.93841871 D2=81.67546373 D3=-167.16073321 D4=-42.19168402 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-Ja n-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity freq\\CH3O2N TS7-8 formamide-N-oxide\\0,1\N,0.0000442441,- 0.0000305287,-0.0000830739\C,0.0000474467,-0.0001973948,1.5317814702\O ,0.9984848645,0.000369679,2.1554338528\H,-1.0245617081,0.0180915871,1. 9484275916\H,0.1463212117,-0.9952809196,-0.2688648174\H,-0.9743667633, 0.2214309382,-0.2782159851\O,0.9039202592,0.8204257336,-0.5659245818\\ Version=ES64L-G16RevC.01\State=1-A\HF=-245.073027\RMSD=6.108e-09\RMSF= 6.889e-05\Dipole=-1.9778314,-1.1826325,0.4215863\Quadrupole=1.7780763, 0.965212,-2.7432883,-0.416248,0.9224788,2.9229543\PG=C01 [X(C1H3N1O2)] \\@ The archive entry for this job was punched. If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 2 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 05:56:25 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/635201/Gau-193202.chk" ------------------------------ CH3O2N TS7-8 formamide-N-oxide ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0000442441,-0.0000305287,-0.0000830739 C,0,0.0000474467,-0.0001973948,1.5317814702 O,0,0.9984848645,0.000369679,2.1554338528 H,0,-1.0245617081,0.0180915871,1.9484275916 H,0,0.1463212117,-0.9952809196,-0.2688648174 H,0,-0.9743667633,0.2214309382,-0.2782159851 O,0,0.9039202592,0.8204257336,-0.5659245818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0412 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0372 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3455 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1772 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1062 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.9534 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 105.5554 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 114.8734 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 105.4761 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 112.3289 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 112.838 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.9902 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.1252 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 125.8751 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 81.6755 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -99.3861 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -167.1607 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 11.7777 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -42.1917 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 136.7467 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000044 -0.000031 -0.000083 2 6 0 0.000047 -0.000197 1.531781 3 8 0 0.998485 0.000370 2.155434 4 1 0 -1.024562 0.018092 1.948428 5 1 0 0.146321 -0.995281 -0.268865 6 1 0 -0.974367 0.221431 -0.278216 7 8 0 0.903920 0.820426 -0.565925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.531865 0.000000 3 O 2.375529 1.177209 0.000000 4 H 2.201554 1.106233 2.033687 0.000000 5 H 1.041232 2.062502 2.755853 2.704492 0.000000 6 H 1.037246 2.067533 3.140647 2.236472 1.654212 7 O 1.345480 2.427093 2.843805 3.268754 1.989721 6 7 6 H 0.000000 7 O 1.992369 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 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 7 0 -0.689517 0.488721 0.154185 2 6 0 0.810398 0.417257 -0.148730 3 8 0 1.451444 -0.538984 0.097205 4 1 0 1.183341 1.342269 -0.627287 5 1 0 -0.748205 0.732450 1.164786 6 1 0 -1.036142 1.324656 -0.352712 7 8 0 -1.380789 -0.626511 -0.143668 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7416872 5.9637661 4.9493372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.9817687575 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 126 RedAO= T EigKep= 3.58D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635201/Gau-193202.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. 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) = -245.073026952 A.U. after 1 cycles NFock= 1 Conv=0.61D-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 0.19601309D+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 canonical form, NReq=33246326. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 3.37D+01 2.37D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 1.32D+01 6.79D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.04D-01 8.53D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 9.94D-04 4.79D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 3.58D-06 3.12D-04. 20 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 7.74D-09 1.45D-05. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.09D-11 5.02D-07. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.28D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 33.39 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 -- -19.18845 -19.07105 -14.47856 -10.33591 -1.13490 Alpha occ. eigenvalues -- -1.07024 -0.84007 -0.66363 -0.60346 -0.56727 Alpha occ. eigenvalues -- -0.50503 -0.46183 -0.43760 -0.34468 -0.23733 Alpha occ. eigenvalues -- -0.23458 Alpha virt. eigenvalues -- -0.08827 -0.03309 0.00160 0.02100 0.04194 Alpha virt. eigenvalues -- 0.07666 0.07880 0.08356 0.11490 0.12877 Alpha virt. eigenvalues -- 0.17357 0.18272 0.19175 0.20249 0.20819 Alpha virt. eigenvalues -- 0.23483 0.24524 0.25733 0.26683 0.27615 Alpha virt. eigenvalues -- 0.29566 0.37916 0.38490 0.44734 0.47276 Alpha virt. eigenvalues -- 0.49780 0.52644 0.56967 0.58901 0.64370 Alpha virt. eigenvalues -- 0.66773 0.71549 0.72402 0.77278 0.80319 Alpha virt. eigenvalues -- 0.88875 0.99600 1.02419 1.04221 1.04890 Alpha virt. eigenvalues -- 1.07701 1.12617 1.13043 1.16046 1.19365 Alpha virt. eigenvalues -- 1.20332 1.31905 1.39449 1.41840 1.47892 Alpha virt. eigenvalues -- 1.55251 1.56229 1.60278 1.61573 1.63955 Alpha virt. eigenvalues -- 1.65874 1.72113 1.78440 1.83726 1.86859 Alpha virt. eigenvalues -- 1.98648 2.05304 2.09318 2.23627 2.28192 Alpha virt. eigenvalues -- 2.30174 2.36616 2.42061 2.47309 2.48755 Alpha virt. eigenvalues -- 2.54531 2.69010 2.74734 2.76689 2.82635 Alpha virt. eigenvalues -- 3.15960 3.25428 3.30625 3.32172 3.39085 Alpha virt. eigenvalues -- 3.65261 3.87055 4.29037 4.52900 4.66006 Alpha virt. eigenvalues -- 4.92766 4.94986 4.97374 4.99758 5.01615 Alpha virt. eigenvalues -- 5.04503 5.11635 5.21506 5.27529 5.85563 Alpha virt. eigenvalues -- 5.97306 6.73297 6.77258 6.83203 6.85329 Alpha virt. eigenvalues -- 6.95233 7.04375 7.08059 7.14376 7.16039 Alpha virt. eigenvalues -- 7.28451 23.97830 35.47272 49.88715 49.96794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.359549 0.098816 -0.029654 -0.076280 0.341350 0.279931 2 C 0.098816 4.900819 0.446474 0.408070 -0.018891 -0.031224 3 O -0.029654 0.446474 7.914588 -0.059970 -0.022797 0.008098 4 H -0.076280 0.408070 -0.059970 0.583632 0.007370 0.010842 5 H 0.341350 -0.018891 -0.022797 0.007370 0.596869 -0.103166 6 H 0.279931 -0.031224 0.008098 0.010842 -0.103166 0.663915 7 O 0.173771 -0.052304 -0.008572 0.007384 -0.070124 -0.073410 7 1 N 0.173771 2 C -0.052304 3 O -0.008572 4 H 0.007384 5 H -0.070124 6 H -0.073410 7 O 8.509202 Mulliken charges: 1 1 N -0.147484 2 C 0.248241 3 O -0.248166 4 H 0.118952 5 H 0.269389 6 H 0.245014 7 O -0.485947 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.366919 2 C 0.367193 3 O -0.248166 7 O -0.485947 APT charges: 1 1 N 0.330958 2 C 0.820544 3 O -0.559393 4 H -0.052551 5 H 0.056186 6 H 0.040410 7 O -0.636156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.427555 2 C 0.767994 3 O -0.559393 7 O -0.636156 Electronic spatial extent (au): = 258.1792 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4996 Y= 5.7254 Z= 0.6539 Tot= 5.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2867 YY= -22.2487 ZZ= -21.4786 XY= -2.4132 XZ= -1.8589 YZ= -0.1575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9487 YY= 2.0893 ZZ= 2.8594 XY= -2.4132 XZ= -1.8589 YZ= -0.1575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8455 YYY= 4.4766 ZZZ= 3.3259 XYY= -0.1119 XXY= 8.4707 XXZ= 0.5914 XZZ= 0.0854 YZZ= 2.1658 YYZ= -0.8966 XYZ= -0.2827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.3923 YYYY= -71.7792 ZZZZ= -28.3623 XXXY= -6.1109 XXXZ= -1.6860 YYYX= -4.8725 YYYZ= -0.9517 ZZZX= -2.5823 ZZZY= 1.1760 XXYY= -44.3021 XXZZ= -38.8768 YYZZ= -16.6788 XXYZ= -0.6492 YYXZ= -0.1091 ZZXY= -2.7371 N-N= 1.189817687575D+02 E-N=-8.142604842900D+02 KE= 2.442653547602D+02 Exact polarizability: 38.009 1.809 36.842 0.073 -0.818 25.315 Approx polarizability: 50.691 1.382 56.643 2.302 -0.933 34.578 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 --- -247.5510 -4.8169 -0.0007 0.0003 0.0007 3.7347 Low frequencies --- 8.3270 275.4581 579.9944 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3286864 6.2884430 1.8424503 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 -- -247.5509 275.4580 579.9944 Red. masses -- 1.9758 12.4717 2.4377 Frc consts -- 0.0713 0.5576 0.4831 IR Inten -- 5.0361 12.4266 24.4566 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.00 -0.14 0.02 0.23 0.09 0.17 -0.11 -0.08 2 6 0.05 0.07 0.16 -0.13 0.10 -0.03 0.03 0.11 -0.10 3 8 -0.02 -0.05 -0.11 -0.52 -0.16 -0.03 -0.15 0.04 0.07 4 1 0.18 0.30 0.71 0.11 -0.13 -0.26 0.22 0.26 0.34 5 1 -0.12 0.30 -0.20 -0.13 0.20 0.08 0.59 -0.42 0.03 6 1 0.05 -0.10 -0.37 -0.23 0.09 0.04 -0.08 0.04 0.35 7 8 0.00 -0.03 0.10 0.61 -0.13 -0.01 -0.07 -0.02 0.03 4 5 6 A A A Frequencies -- 733.3963 875.3988 991.9632 Red. masses -- 3.9768 2.3974 6.0518 Frc consts -- 1.2603 1.0824 3.5085 IR Inten -- 32.8782 21.4834 64.4653 Atom AN X Y Z X Y Z X Y Z 1 7 -0.25 0.06 0.04 -0.17 0.00 -0.07 0.13 0.45 0.01 2 6 0.38 0.14 -0.09 -0.08 -0.14 -0.11 -0.10 -0.10 -0.02 3 8 -0.01 -0.08 0.02 0.08 -0.01 0.04 0.09 -0.01 -0.00 4 1 0.58 -0.01 -0.23 0.08 0.20 0.66 0.26 -0.00 0.50 5 1 -0.13 -0.24 0.09 0.36 -0.20 0.06 0.12 -0.15 0.06 6 1 -0.47 0.07 0.23 -0.28 0.24 0.33 -0.20 0.38 0.28 7 8 -0.05 -0.07 0.01 0.12 0.10 0.04 -0.14 -0.32 -0.05 7 8 9 A A A Frequencies -- 1078.7996 1272.4546 1359.9174 Red. masses -- 1.8588 1.0815 1.1584 Frc consts -- 1.2746 1.0317 1.2622 IR Inten -- 21.9186 24.3927 14.6545 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 -0.16 -0.01 0.00 0.01 0.01 -0.03 0.01 2 6 -0.02 0.03 0.19 -0.01 0.01 0.06 -0.08 -0.01 0.02 3 8 0.02 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.05 -0.02 4 1 -0.15 -0.29 -0.51 0.02 -0.10 -0.12 0.88 -0.43 -0.00 5 1 0.18 -0.54 -0.02 0.65 0.44 0.00 -0.13 -0.06 -0.00 6 1 -0.12 0.32 0.36 -0.52 -0.29 -0.04 -0.04 -0.09 -0.04 7 8 0.02 0.01 0.05 -0.01 0.00 -0.04 0.00 0.02 0.01 10 11 12 A A A Frequencies -- 1403.9455 1606.2235 1898.4843 Red. masses -- 1.1573 1.0697 9.2561 Frc consts -- 1.3440 1.6260 19.6559 IR Inten -- 41.1639 14.0267 189.1463 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.01 0.02 0.03 -0.05 -0.03 -0.01 -0.03 0.02 2 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.37 0.53 -0.14 3 8 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.25 -0.39 0.10 4 1 0.13 -0.07 -0.06 0.02 -0.02 -0.01 0.31 0.34 -0.20 5 1 0.51 0.26 0.01 -0.31 0.60 -0.15 -0.00 0.01 0.01 6 1 0.71 0.36 0.02 -0.14 0.33 0.62 0.27 0.05 -0.09 7 8 -0.00 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 13 14 15 A A A Frequencies -- 2936.9501 3126.9702 3175.8669 Red. masses -- 1.0949 1.0591 1.0800 Frc consts -- 5.5646 6.1014 6.4182 IR Inten -- 74.6789 58.8109 30.2659 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.01 -0.02 -0.06 0.03 -0.05 0.05 2 6 -0.03 -0.08 0.04 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 0.34 0.83 -0.43 0.01 -0.01 -0.00 0.02 0.03 -0.02 5 1 -0.01 0.00 0.01 -0.09 0.17 0.96 0.03 -0.05 -0.15 6 1 -0.00 -0.03 0.03 -0.05 0.13 -0.12 -0.37 0.76 -0.51 7 8 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -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 -- 83.008333 302.617705 364.643011 X 0.999858 -0.006373 -0.015584 Y 0.005980 0.999666 -0.025152 Z 0.015739 0.025055 0.999562 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.04344 0.28622 0.23753 Rotational constants (GHZ): 21.74169 5.96377 4.94934 1 imaginary frequencies ignored. Zero-point vibrational energy 127496.9 (Joules/Mol) 30.47250 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 396.32 834.48 1055.19 1259.50 1427.21 (Kelvin) 1552.15 1830.78 1956.62 2019.96 2311.00 2731.50 4225.62 4499.01 4569.36 Zero-point correction= 0.048561 (Hartree/Particle) Thermal correction to Energy= 0.052274 Thermal correction to Enthalpy= 0.053218 Thermal correction to Gibbs Free Energy= 0.022482 Sum of electronic and zero-point Energies= -245.024466 Sum of electronic and thermal Energies= -245.020753 Sum of electronic and thermal Enthalpies= -245.019809 Sum of electronic and thermal Free Energies= -245.050545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.802 11.198 64.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.731 Vibrational 31.025 5.236 2.714 Vibration 1 0.677 1.719 1.562 Vibration 2 0.937 1.075 0.485 Q Log10(Q) Ln(Q) Total Bot 0.456261D-10 -10.340786 -23.810540 Total V=0 0.990174D+12 11.995712 27.621147 Vib (Bot) 0.710890D-22 -22.148197 -50.998109 Vib (Bot) 1 0.699632D+00 -0.155130 -0.357201 Vib (Bot) 2 0.262731D+00 -0.580488 -1.336623 Vib (V=0) 0.154277D+01 0.188300 0.433578 Vib (V=0) 1 0.135993D+01 0.133518 0.307435 Vib (V=0) 2 0.106483D+01 0.027278 0.062811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.342600D+05 4.534788 10.441734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000143428 0.000142955 -0.000158446 2 6 0.000000580 -0.000002993 0.000096121 3 8 -0.000012048 -0.000004744 -0.000024191 4 1 -0.000002722 0.000000408 -0.000004638 5 1 -0.000009312 -0.000034277 0.000011096 6 1 -0.000025144 -0.000013945 0.000012332 7 8 -0.000094782 -0.000087405 0.000067726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158446 RMS 0.000068909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145353 RMS 0.000037826 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00533 0.04567 0.06051 0.07797 0.10942 Eigenvalues --- 0.12857 0.14266 0.15179 0.21027 0.24684 Eigenvalues --- 0.30424 0.31272 0.35238 0.41260 0.97320 Eigenvectors required to have negative eigenvalues: D6 D2 D5 D1 D4 1 -0.43845 -0.43526 -0.41722 -0.41403 -0.36889 D3 A3 A1 R4 A2 1 -0.34766 -0.08372 0.06339 0.03980 0.02739 Angle between quadratic step and forces= 56.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035639 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89480 0.00007 0.00000 0.00068 0.00068 2.89548 R2 1.96764 0.00003 0.00000 0.00017 0.00017 1.96781 R3 1.96011 0.00002 0.00000 0.00013 0.00013 1.96024 R4 2.54259 -0.00015 0.00000 -0.00070 -0.00070 2.54189 R5 2.22460 -0.00002 0.00000 -0.00005 -0.00005 2.22455 R6 2.09048 0.00000 0.00000 0.00001 0.00001 2.09048 A1 1.83178 -0.00003 0.00000 -0.00038 -0.00038 1.83140 A2 1.84229 -0.00002 0.00000 -0.00030 -0.00030 1.84199 A3 2.00492 0.00000 0.00000 0.00003 0.00003 2.00495 A4 1.84090 0.00000 0.00000 -0.00018 -0.00018 1.84072 A5 1.96051 0.00002 0.00000 0.00036 0.00036 1.96087 A6 1.96939 0.00002 0.00000 0.00038 0.00038 1.96977 A7 2.12913 -0.00002 0.00000 -0.00015 -0.00015 2.12898 A8 1.95695 0.00000 0.00000 -0.00002 -0.00002 1.95693 A9 2.19694 0.00001 0.00000 0.00017 0.00017 2.19711 D1 1.42551 0.00000 0.00000 -0.00044 -0.00044 1.42507 D2 -1.73461 0.00001 0.00000 -0.00048 -0.00048 -1.73509 D3 -2.91751 -0.00001 0.00000 -0.00091 -0.00091 -2.91842 D4 0.20556 -0.00001 0.00000 -0.00095 -0.00095 0.20461 D5 -0.73638 -0.00000 0.00000 -0.00064 -0.00064 -0.73702 D6 2.38668 0.00000 0.00000 -0.00068 -0.00068 2.38600 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.023782D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0412 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0372 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3455 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.1772 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.9534 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5554 -DE/DX = 0.0 ! ! A3 A(2,1,7) 114.8734 -DE/DX = 0.0 ! ! A4 A(5,1,6) 105.4761 -DE/DX = 0.0 ! ! A5 A(5,1,7) 112.3289 -DE/DX = 0.0 ! ! A6 A(6,1,7) 112.838 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9902 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1252 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.8751 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 81.6755 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -99.3861 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -167.1607 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 11.7777 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -42.1917 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 136.7467 -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 0.234268D+01 0.595451D+01 0.198621D+02 x -0.197783D+01 -0.502714D+01 -0.167687D+02 y -0.118263D+01 -0.300595D+01 -0.100268D+02 z 0.421585D+00 0.107156D+01 0.357435D+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 0.333885D+02 0.494766D+01 0.550502D+01 aniso 0.126307D+02 0.187167D+01 0.208252D+01 xx 0.357231D+02 0.529362D+01 0.588995D+01 yx 0.360016D+01 0.533489D+00 0.593587D+00 yy 0.271420D+02 0.402203D+01 0.447511D+01 zx -0.877583D+00 -0.130044D+00 -0.144694D+00 zy -0.309207D+01 -0.458198D+00 -0.509814D+00 zz 0.373003D+02 0.552733D+01 0.614999D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00007860 -0.00015468 -0.00006972 6 2.44400153 1.46094852 0.52102787 8 4.18563793 1.37523647 -0.86035143 1 2.32962345 2.58487486 2.27994981 1 0.35987009 -1.83096194 0.62459128 1 -1.32403917 0.72772848 1.24867022 8 -0.78656042 0.05867671 -2.41724665 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.234268D+01 0.595451D+01 0.198621D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.234268D+01 0.595451D+01 0.198621D+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 0.333885D+02 0.494766D+01 0.550502D+01 aniso 0.126307D+02 0.187167D+01 0.208252D+01 xx 0.359972D+02 0.533423D+01 0.593513D+01 yx 0.329883D+01 0.488836D+00 0.543903D+00 yy 0.266837D+02 0.395411D+01 0.439954D+01 zx 0.113502D+01 0.168193D+00 0.187140D+00 zy 0.259583D+01 0.384662D+00 0.427995D+00 zz 0.374846D+02 0.555465D+01 0.618038D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\CH3O2N TS7-8 formamide-N-oxide\\0,1\N,0.0000442441,-0. 0000305287,-0.0000830739\C,0.0000474467,-0.0001973948,1.5317814702\O,0 .9984848645,0.000369679,2.1554338528\H,-1.0245617081,0.0180915871,1.94 84275916\H,0.1463212117,-0.9952809196,-0.2688648174\H,-0.9743667633,0. 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Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 3 minutes 52.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 52.3 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 06:00:17 2024.