Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634771/Gau-144511.inp" -scrdir="/scratch/webmo-5066/634771/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 144512. 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 9-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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.37609 B2 1.00475 B3 1.00795 B4 1.40153 B5 1.40153 B6 1.09163 A1 121.12592 A2 119.67151 A3 119.81556 A4 119.81556 A5 112.90481 D1 -180. D2 141.34492 D3 -141.34492 D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 estimate D2E/DX2 ! ! R2 R(1,5) 1.4015 estimate D2E/DX2 ! ! R3 R(1,6) 1.4015 estimate D2E/DX2 ! ! R4 R(1,7) 1.0916 estimate D2E/DX2 ! ! R5 R(2,3) 1.0048 estimate D2E/DX2 ! ! R6 R(2,4) 1.008 estimate D2E/DX2 ! ! R7 R(5,6) 1.5191 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.8156 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8156 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.9048 estimate D2E/DX2 ! ! A4 A(5,1,7) 115.5064 estimate D2E/DX2 ! ! A5 A(6,1,7) 115.5064 estimate D2E/DX2 ! ! A6 A(1,2,3) 121.1259 estimate D2E/DX2 ! ! A7 A(1,2,4) 119.6715 estimate D2E/DX2 ! ! A8 A(3,2,4) 119.2026 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 141.3449 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -38.6551 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -141.3449 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 38.6551 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=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 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.376093 3 1 0 0.860101 0.000000 1.895470 4 1 0 -0.875787 -0.000000 1.875056 5 8 0 -0.949610 -0.759559 -0.696856 6 8 0 -0.949610 0.759559 -0.696856 7 1 0 1.005559 0.000000 -0.424864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.376093 0.000000 3 H 2.081485 1.004751 0.000000 4 H 2.069502 1.007951 1.736007 0.000000 5 O 1.401534 2.403291 3.251482 2.682743 0.000000 6 O 1.401534 2.403291 3.251482 2.682743 1.519118 7 H 1.091631 2.062667 2.324889 2.971379 2.115087 6 7 6 O 0.000000 7 H 2.115087 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3N),X(O2)] 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 6 0 0.308676 0.324046 -0.000000 2 7 0 -0.800747 1.138179 -0.000000 3 1 0 -0.710617 2.138880 -0.000000 4 1 0 -1.721155 0.727309 0.000000 5 8 0 0.308676 -0.853819 0.759559 6 8 0 0.308676 -0.853819 -0.759559 7 1 0 1.246122 0.883380 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8909400 7.5845007 6.4678236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 46 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 124.9524172060 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= 8.07D-04 NBF= 80 46 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 80 46 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=48141361. 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) = -245.072480051 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0035 ********************************************************************** 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 -- -19.19393 -19.19386 -14.33924 -10.32537 -1.18213 Alpha occ. eigenvalues -- -0.92756 -0.87472 -0.66642 -0.57807 -0.53439 Alpha occ. eigenvalues -- -0.48803 -0.43086 -0.43068 -0.36368 -0.29789 Alpha occ. eigenvalues -- -0.26802 Alpha virt. eigenvalues -- -0.04885 -0.00559 0.02027 0.04811 0.04924 Alpha virt. eigenvalues -- 0.08304 0.09337 0.09568 0.12813 0.15989 Alpha virt. eigenvalues -- 0.16755 0.18120 0.19003 0.20075 0.22609 Alpha virt. eigenvalues -- 0.23712 0.24116 0.25855 0.28068 0.29908 Alpha virt. eigenvalues -- 0.32404 0.34747 0.35731 0.46983 0.48411 Alpha virt. eigenvalues -- 0.53476 0.54435 0.59978 0.62520 0.68796 Alpha virt. eigenvalues -- 0.73917 0.76912 0.77539 0.85697 0.89116 Alpha virt. eigenvalues -- 0.93290 0.95249 1.01665 1.04369 1.06008 Alpha virt. eigenvalues -- 1.08632 1.09680 1.11619 1.13753 1.20190 Alpha virt. eigenvalues -- 1.32216 1.33429 1.35950 1.40754 1.45768 Alpha virt. eigenvalues -- 1.50958 1.52185 1.58605 1.60694 1.71987 Alpha virt. eigenvalues -- 1.76471 1.80130 1.82939 1.85307 1.94500 Alpha virt. eigenvalues -- 1.98886 2.06157 2.09596 2.19550 2.23503 Alpha virt. eigenvalues -- 2.30200 2.36302 2.42749 2.58462 2.63866 Alpha virt. eigenvalues -- 2.70846 2.78084 2.81898 3.10271 3.10418 Alpha virt. eigenvalues -- 3.28579 3.32143 3.35092 3.56033 3.57303 Alpha virt. eigenvalues -- 3.63939 3.85300 3.97604 4.82007 4.82237 Alpha virt. eigenvalues -- 4.87488 4.91217 4.94089 4.99961 5.00431 Alpha virt. eigenvalues -- 5.10850 5.19264 5.21221 5.41606 5.53746 Alpha virt. eigenvalues -- 5.87320 6.68186 6.79089 6.83178 6.87449 Alpha virt. eigenvalues -- 6.99926 7.08172 7.13069 7.15382 7.28989 Alpha virt. eigenvalues -- 7.29880 23.93377 35.60913 49.85949 49.97680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415964 0.407031 -0.026821 -0.006431 0.188365 0.188365 2 N 0.407031 6.437760 0.383065 0.353577 -0.026633 -0.026633 3 H -0.026821 0.383065 0.444529 -0.023043 0.002674 0.002674 4 H -0.006431 0.353577 -0.023043 0.435832 0.002663 0.002663 5 O 0.188365 -0.026633 0.002674 0.002663 8.102726 0.016803 6 O 0.188365 -0.026633 0.002674 0.002663 0.016803 8.102726 7 H 0.446455 -0.083956 -0.003218 0.008876 -0.033718 -0.033718 7 1 C 0.446455 2 N -0.083956 3 H -0.003218 4 H 0.008876 5 O -0.033718 6 O -0.033718 7 H 0.582386 Mulliken charges: 1 1 C 0.387072 2 N -0.444211 3 H 0.220141 4 H 0.225864 5 O -0.252880 6 O -0.252880 7 H 0.116893 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.503965 2 N 0.001794 5 O -0.252880 6 O -0.252880 Electronic spatial extent (au): = 221.9149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8126 Y= 3.4816 Z= -0.0000 Tot= 3.5752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3539 YY= -21.3691 ZZ= -25.8121 XY= 0.3135 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1578 YY= 1.1426 ZZ= -3.3004 XY= 0.3135 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2782 YYY= 8.5131 ZZZ= 0.0000 XYY= -2.1491 XXY= 2.7509 XXZ= 0.0000 XZZ= 1.0595 YZZ= -1.2243 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.4170 YYYY= -109.4845 ZZZZ= -59.7316 XXXY= 23.0986 XXXZ= 0.0000 YYYX= 19.1391 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.3514 XXZZ= -24.4119 YYZZ= -36.9432 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 10.5365 N-N= 1.249524172060D+02 E-N=-8.263176729169D+02 KE= 2.442249167631D+02 Symmetry A' KE= 1.659518838882D+02 Symmetry A" KE= 7.827303287496D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001455824 -0.000000000 0.001831644 2 7 -0.001215382 0.000000000 -0.000169327 3 1 -0.001573059 0.000000000 -0.001925499 4 1 0.001563008 -0.000000000 -0.000915448 5 8 0.001111686 0.002106942 0.000654177 6 8 0.001111686 -0.002106942 0.000654177 7 1 -0.002453763 0.000000000 -0.000129723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453763 RMS 0.001285210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003010363 RMS 0.001252765 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 --- 0.02008 0.02008 0.05622 0.15804 0.16000 Eigenvalues --- 0.16000 0.16000 0.21912 0.27746 0.34625 Eigenvalues --- 0.42782 0.45367 0.46317 0.46863 0.49823 Eigenvectors required to have negative eigenvalues: D5 D1 D3 D4 D2 1 -0.45118 -0.45118 -0.45118 0.36024 0.36024 D6 A4 A5 A8 A6 1 0.36024 0.00000 -0.00000 -0.00000 0.00000 RFO step: Lambda0=2.008023472D-02 Lambda=-9.17313982D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00453145 RMS(Int)= 0.00002240 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001121 ClnCor: largest displacement from symmetrization is 6.46D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60044 -0.00301 0.00000 -0.00604 -0.00605 2.59439 R2 2.64851 -0.00148 0.00000 -0.00321 -0.00225 2.64626 R3 2.64851 -0.00148 0.00000 -0.00321 -0.00225 2.64626 R4 2.06288 -0.00221 0.00000 -0.00638 -0.00638 2.05650 R5 1.89871 -0.00234 0.00000 -0.00500 -0.00503 1.89368 R6 1.90475 -0.00181 0.00000 -0.00391 -0.00393 1.90082 R7 2.87072 -0.00136 0.00000 -0.00462 -0.00605 2.86467 A1 2.09118 -0.00027 0.00000 -0.00123 -0.00031 2.09087 A2 2.09118 -0.00027 0.00000 -0.00123 -0.00031 2.09087 A3 1.97056 0.00114 0.00000 0.00708 0.00708 1.97764 A4 2.01597 -0.00067 0.00000 -0.00423 -0.00480 2.01117 A5 2.01597 -0.00067 0.00000 -0.00423 -0.00480 2.01117 A6 2.11405 -0.00104 0.00000 -0.00652 -0.00653 2.10752 A7 2.08866 0.00050 0.00000 0.00313 0.00312 2.09178 A8 2.08048 0.00054 0.00000 0.00339 0.00341 2.08388 D1 2.46693 0.00006 0.00000 0.00889 0.00115 2.46808 D2 -0.67466 0.00006 0.00000 -0.00552 0.00115 -0.67351 D3 -2.46693 -0.00006 0.00000 0.00713 -0.00115 -2.46808 D4 0.67466 -0.00006 0.00000 -0.00728 -0.00115 0.67351 D5 0.00000 0.00000 0.00000 0.00801 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00640 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.010242 0.001800 NO RMS Displacement 0.003862 0.001200 NO Predicted change in Energy=-4.488809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001479 -0.000000 0.002611 2 7 0 -0.001964 -0.000000 1.375501 3 1 0 0.857934 -0.000000 1.890050 4 1 0 -0.875638 0.000000 1.873970 5 8 0 -0.946612 -0.757959 -0.695655 6 8 0 -0.946612 0.757959 -0.695655 7 1 0 1.001980 -0.000000 -0.425518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372894 0.000000 3 H 2.072665 1.002090 0.000000 4 H 2.066716 1.005871 1.733646 0.000000 5 O 1.400340 2.399281 3.242955 2.680021 0.000000 6 O 1.400340 2.399281 3.242955 2.680021 1.515918 7 H 1.088255 2.061935 2.320044 2.968686 2.108195 6 7 6 O 0.000000 7 H 2.108195 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3N),X(O2)] 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 6 0 0.307909 0.324871 0.000000 2 7 0 -0.799568 1.136249 -0.000000 3 1 0 -0.703941 2.133766 -0.000000 4 1 0 -1.719034 0.728379 -0.000000 5 8 0 0.307909 -0.852606 0.757959 6 8 0 0.307909 -0.852606 -0.757959 7 1 0 1.245950 0.876575 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9646578 7.6092487 6.4909398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 46 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 125.1690246141 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= 7.98D-04 NBF= 80 46 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 80 46 Initial guess from the checkpoint file: "/scratch/webmo-5066/634771/Gau-144512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000289 Ang= 0.03 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=48141361. 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) = -245.072529660 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140987 0.000000000 0.000406102 2 7 -0.000324314 0.000000000 -0.000146650 3 1 0.000207588 -0.000000000 -0.000049452 4 1 0.000022908 -0.000000000 -0.000077648 5 8 0.000173574 0.000309296 0.000024544 6 8 0.000173574 -0.000309296 0.000024544 7 1 -0.000112342 0.000000000 -0.000181442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406102 RMS 0.000177537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273605 RMS 0.000128434 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 --- 0.02008 0.02008 0.05622 0.12942 0.15875 Eigenvalues --- 0.16000 0.16100 0.21912 0.25156 0.34856 Eigenvalues --- 0.43169 0.45367 0.46275 0.47399 0.49310 Eigenvectors required to have negative eigenvalues: D4 D6 D2 D1 D5 1 0.53464 0.53464 0.53464 -0.21792 -0.21792 D3 A3 R7 A4 A5 1 -0.21792 -0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.008023472D-02 Lambda=-1.68310297D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073057 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.17D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59439 -0.00027 0.00000 -0.00067 -0.00067 2.59372 R2 2.64626 -0.00017 0.00000 -0.00030 -0.00017 2.64609 R3 2.64626 -0.00017 0.00000 -0.00030 -0.00017 2.64609 R4 2.05650 -0.00003 0.00000 -0.00015 -0.00015 2.05635 R5 1.89368 0.00015 0.00000 0.00035 0.00035 1.89403 R6 1.90082 -0.00006 0.00000 -0.00017 -0.00017 1.90065 R7 2.86467 -0.00023 0.00000 -0.00116 -0.00092 2.86375 A1 2.09087 0.00005 0.00000 0.00045 0.00063 2.09149 A2 2.09087 0.00005 0.00000 0.00045 0.00063 2.09149 A3 1.97764 0.00016 0.00000 0.00133 0.00133 1.97897 A4 2.01117 -0.00017 0.00000 -0.00139 -0.00159 2.00958 A5 2.01117 -0.00017 0.00000 -0.00139 -0.00159 2.00958 A6 2.10752 -0.00015 0.00000 -0.00122 -0.00122 2.10630 A7 2.09178 0.00002 0.00000 0.00022 0.00022 2.09200 A8 2.08388 0.00013 0.00000 0.00100 0.00100 2.08489 D1 2.46808 -0.00001 0.00000 0.00074 -0.00008 2.46800 D2 -0.67351 -0.00001 0.00000 -0.00172 -0.00008 -0.67359 D3 -2.46808 0.00001 0.00000 0.00069 0.00008 -2.46800 D4 0.67351 0.00001 0.00000 -0.00178 0.00008 0.67359 D5 0.00000 -0.00000 0.00000 0.00071 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00175 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-8.105495D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.4003 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4003 -DE/DX = -0.0002 ! ! R4 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0021 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.0059 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.5159 -DE/DX = -0.0002 ! ! A1 A(2,1,5) 119.7978 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 119.7978 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 113.3105 -DE/DX = 0.0002 ! ! A4 A(5,1,7) 115.2316 -DE/DX = -0.0002 ! ! A5 A(6,1,7) 115.2316 -DE/DX = -0.0002 ! ! A6 A(1,2,3) 120.7519 -DE/DX = -0.0002 ! ! A7 A(1,2,4) 119.8503 -DE/DX = 0.0 ! ! A8 A(3,2,4) 119.3977 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 141.4106 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -38.5894 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -141.4106 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 38.5894 -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 6 0 0.001479 -0.000000 0.002611 2 7 0 -0.001964 -0.000000 1.375501 3 1 0 0.857934 -0.000000 1.890050 4 1 0 -0.875638 0.000000 1.873970 5 8 0 -0.946612 -0.757959 -0.695655 6 8 0 -0.946612 0.757959 -0.695655 7 1 0 1.001980 -0.000000 -0.425518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372894 0.000000 3 H 2.072665 1.002090 0.000000 4 H 2.066716 1.005871 1.733646 0.000000 5 O 1.400340 2.399281 3.242955 2.680021 0.000000 6 O 1.400340 2.399281 3.242955 2.680021 1.515918 7 H 1.088255 2.061935 2.320044 2.968686 2.108195 6 7 6 O 0.000000 7 H 2.108195 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3N),X(O2)] 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 6 0 0.307909 0.324871 -0.000000 2 7 0 -0.799568 1.136249 0.000000 3 1 0 -0.703941 2.133766 0.000000 4 1 0 -1.719034 0.728379 0.000000 5 8 0 0.307909 -0.852606 0.757959 6 8 0 0.307909 -0.852606 -0.757959 7 1 0 1.245950 0.876575 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9646578 7.6092487 6.4909398 ********************************************************************** 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 -- -19.19331 -19.19324 -14.33887 -10.32442 -1.18345 Alpha occ. eigenvalues -- -0.92904 -0.87400 -0.66706 -0.57931 -0.53529 Alpha occ. eigenvalues -- -0.48860 -0.43109 -0.43067 -0.36391 -0.29778 Alpha occ. eigenvalues -- -0.26755 Alpha virt. eigenvalues -- -0.04702 -0.00547 0.02041 0.04841 0.04929 Alpha virt. eigenvalues -- 0.08347 0.09335 0.09598 0.12852 0.16030 Alpha virt. eigenvalues -- 0.16769 0.18133 0.19007 0.20195 0.22621 Alpha virt. eigenvalues -- 0.23795 0.24134 0.25848 0.28082 0.30013 Alpha virt. eigenvalues -- 0.32540 0.34754 0.35819 0.47104 0.48331 Alpha virt. eigenvalues -- 0.53560 0.54443 0.60170 0.62568 0.68907 Alpha virt. eigenvalues -- 0.73976 0.77017 0.77519 0.85735 0.89097 Alpha virt. eigenvalues -- 0.93185 0.95245 1.01622 1.04358 1.06004 Alpha virt. eigenvalues -- 1.08643 1.09678 1.11743 1.13704 1.20370 Alpha virt. eigenvalues -- 1.32311 1.33572 1.35960 1.40906 1.45906 Alpha virt. eigenvalues -- 1.51023 1.52230 1.58706 1.61069 1.72105 Alpha virt. eigenvalues -- 1.76556 1.80500 1.83104 1.85461 1.94900 Alpha virt. eigenvalues -- 1.98975 2.06636 2.09515 2.19847 2.23711 Alpha virt. eigenvalues -- 2.30556 2.36789 2.43227 2.58622 2.63865 Alpha virt. eigenvalues -- 2.71185 2.78324 2.82448 3.10320 3.11224 Alpha virt. eigenvalues -- 3.28488 3.32227 3.35106 3.56057 3.57710 Alpha virt. eigenvalues -- 3.63824 3.85445 3.98097 4.81985 4.82100 Alpha virt. eigenvalues -- 4.87853 4.91270 4.94192 5.00457 5.00503 Alpha virt. eigenvalues -- 5.11124 5.19624 5.21607 5.41793 5.54554 Alpha virt. eigenvalues -- 5.87790 6.68382 6.79216 6.83254 6.87521 Alpha virt. eigenvalues -- 6.99999 7.08492 7.13201 7.15112 7.29471 Alpha virt. eigenvalues -- 7.29835 23.94076 35.61390 49.85909 49.97926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414910 0.407863 -0.027091 -0.006364 0.188192 0.188192 2 N 0.407863 6.432783 0.383708 0.354245 -0.026906 -0.026906 3 H -0.027091 0.383708 0.445030 -0.023021 0.002681 0.002681 4 H -0.006364 0.354245 -0.023021 0.435388 0.002681 0.002681 5 O 0.188192 -0.026906 0.002681 0.002681 8.105310 0.015608 6 O 0.188192 -0.026906 0.002681 0.002681 0.015608 8.105310 7 H 0.447147 -0.083693 -0.003253 0.008872 -0.033850 -0.033850 7 1 C 0.447147 2 N -0.083693 3 H -0.003253 4 H 0.008872 5 O -0.033850 6 O -0.033850 7 H 0.582038 Mulliken charges: 1 1 C 0.387150 2 N -0.441093 3 H 0.219266 4 H 0.225519 5 O -0.253716 6 O -0.253716 7 H 0.116590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.503740 2 N 0.003691 5 O -0.253716 6 O -0.253716 Electronic spatial extent (au): = 221.2878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8117 Y= 3.4855 Z= -0.0000 Tot= 3.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3381 YY= -21.3816 ZZ= -25.8008 XY= 0.3194 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1688 YY= 1.1252 ZZ= -3.2940 XY= 0.3194 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2681 YYY= 8.4489 ZZZ= -0.0000 XYY= -2.1118 XXY= 2.7396 XXZ= 0.0000 XZZ= 1.0468 YZZ= -1.1912 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.1489 YYYY= -109.3082 ZZZZ= -59.5696 XXXY= 22.9840 XXXZ= 0.0000 YYYX= 19.1745 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.3015 XXZZ= -24.3284 YYZZ= -36.8212 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 10.4920 N-N= 1.251690246141D+02 E-N=-8.267707516461D+02 KE= 2.442542442928D+02 Symmetry A' KE= 1.659766172101D+02 Symmetry A" KE= 7.827762708272D+01 B after Tr= -0.002340 0.000000 -0.002355 Rot= 1.000000 -0.000000 -0.000576 -0.000000 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.37289416 B2=1.00209018 B3=1.00587108 B4=1.4003405 B5=1.4003405 B6=1.08825458 A1=120.75193104 A2=119.85033376 A3=119.79782039 A4=119.79782039 A5=113.31048854 D1=180. D2=141.41059877 D3=-141.41059877 D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom= Connectivity freq\\CH3O2N\\0,1\C,0.0014788844,-0.0000000023,0.00261113 52\N,-0.001964208,-0.0000000008,1.3755009731\H,0.8579335142,-0.0000000 039,1.8900499428\H,-0.875637759,0.0000000033,1.8739697896\O,-0.9466117 979,-0.7579587874,-0.6956553202\O,-0.9466117916,0.7579587891,-0.695655 3218\H,1.0019804096,-0.0000000069,-0.4255182132\\Version=ES64L-G16RevC .01\State=1-A'\HF=-245.0725297\RMSD=5.419e-09\RMSF=1.775e-04\Dipole=0. 9147742,0.,1.0703536\Quadrupole=1.3361819,-2.4489952,1.1128133,0.,-0.4 409052,0.\PG=CS [SG(C1H3N1),X(O2)]\\@ The archive entry for this job was punched. "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 45.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:51:31 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-5066/634771/Gau-144512.chk" ------ CH3O2N ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0014788844,-0.0000000023,0.0026111352 N,0,-0.001964208,-0.0000000008,1.3755009731 H,0,0.8579335142,-0.0000000039,1.8900499428 H,0,-0.875637759,0.0000000033,1.8739697896 O,0,-0.9466117979,-0.7579587874,-0.6956553202 O,0,-0.9466117916,0.7579587891,-0.6956553218 H,0,1.0019804096,-0.0000000069,-0.4255182132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4003 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4003 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0021 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0059 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.5159 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.7978 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7978 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 113.3105 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 115.2316 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 115.2316 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.7519 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 119.8503 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 119.3977 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 141.4106 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -38.5894 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -141.4106 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 38.5894 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=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 6 0 0.001479 -0.000000 0.002611 2 7 0 -0.001964 -0.000000 1.375501 3 1 0 0.857934 -0.000000 1.890050 4 1 0 -0.875638 0.000000 1.873970 5 8 0 -0.946612 -0.757959 -0.695655 6 8 0 -0.946612 0.757959 -0.695655 7 1 0 1.001980 -0.000000 -0.425518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372894 0.000000 3 H 2.072665 1.002090 0.000000 4 H 2.066716 1.005871 1.733646 0.000000 5 O 1.400340 2.399281 3.242955 2.680021 0.000000 6 O 1.400340 2.399281 3.242955 2.680021 1.515918 7 H 1.088255 2.061935 2.320044 2.968686 2.108195 6 7 6 O 0.000000 7 H 2.108195 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3N),X(O2)] 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 6 0 0.307909 0.324871 -0.000000 2 7 0 -0.799568 1.136249 0.000000 3 1 0 -0.703941 2.133766 -0.000000 4 1 0 -1.719034 0.728379 0.000000 5 8 0 0.307909 -0.852606 0.757959 6 8 0 0.307909 -0.852606 -0.757959 7 1 0 1.245950 0.876575 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9646578 7.6092487 6.4909398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 46 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 125.1690246141 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= 7.98D-04 NBF= 80 46 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 80 46 Initial guess from the checkpoint file: "/scratch/webmo-5066/634771/Gau-144512.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=48141361. 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) = -245.072529660 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0034 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 0.13615856D+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=48144667. 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= 2.55D+01 3.27D+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= 2.58D+01 1.62D+00. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 3.53D-01 1.68D-01. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 1.62D-03 1.13D-02. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 3.76D-06 3.20D-04. 19 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 1.10D-08 2.57D-05. 7 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 1.37D-11 8.09D-07. 3 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 2.13D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.71D-15 Solved reduced A of dimension 134 with 21 vectors. Isotropic polarizability for W= 0.000000 29.44 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 -- -19.19331 -19.19324 -14.33887 -10.32442 -1.18345 Alpha occ. eigenvalues -- -0.92904 -0.87400 -0.66706 -0.57931 -0.53529 Alpha occ. eigenvalues -- -0.48860 -0.43109 -0.43067 -0.36391 -0.29778 Alpha occ. eigenvalues -- -0.26755 Alpha virt. eigenvalues -- -0.04702 -0.00547 0.02041 0.04841 0.04929 Alpha virt. eigenvalues -- 0.08347 0.09335 0.09598 0.12852 0.16030 Alpha virt. eigenvalues -- 0.16769 0.18133 0.19007 0.20195 0.22621 Alpha virt. eigenvalues -- 0.23795 0.24134 0.25848 0.28082 0.30013 Alpha virt. eigenvalues -- 0.32540 0.34754 0.35819 0.47104 0.48331 Alpha virt. eigenvalues -- 0.53560 0.54443 0.60170 0.62568 0.68907 Alpha virt. eigenvalues -- 0.73976 0.77017 0.77519 0.85735 0.89097 Alpha virt. eigenvalues -- 0.93185 0.95245 1.01622 1.04358 1.06004 Alpha virt. eigenvalues -- 1.08643 1.09678 1.11743 1.13704 1.20370 Alpha virt. eigenvalues -- 1.32311 1.33572 1.35960 1.40906 1.45906 Alpha virt. eigenvalues -- 1.51023 1.52230 1.58706 1.61069 1.72105 Alpha virt. eigenvalues -- 1.76556 1.80500 1.83104 1.85461 1.94900 Alpha virt. eigenvalues -- 1.98975 2.06636 2.09515 2.19847 2.23711 Alpha virt. eigenvalues -- 2.30556 2.36789 2.43227 2.58622 2.63865 Alpha virt. eigenvalues -- 2.71185 2.78324 2.82448 3.10320 3.11224 Alpha virt. eigenvalues -- 3.28488 3.32227 3.35106 3.56057 3.57710 Alpha virt. eigenvalues -- 3.63824 3.85445 3.98097 4.81985 4.82100 Alpha virt. eigenvalues -- 4.87853 4.91270 4.94192 5.00457 5.00503 Alpha virt. eigenvalues -- 5.11124 5.19624 5.21607 5.41793 5.54554 Alpha virt. eigenvalues -- 5.87790 6.68382 6.79216 6.83254 6.87521 Alpha virt. eigenvalues -- 6.99999 7.08492 7.13201 7.15112 7.29471 Alpha virt. eigenvalues -- 7.29835 23.94076 35.61390 49.85909 49.97926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414911 0.407863 -0.027091 -0.006364 0.188192 0.188192 2 N 0.407863 6.432782 0.383708 0.354245 -0.026906 -0.026906 3 H -0.027091 0.383708 0.445029 -0.023021 0.002681 0.002681 4 H -0.006364 0.354245 -0.023021 0.435388 0.002681 0.002681 5 O 0.188192 -0.026906 0.002681 0.002681 8.105310 0.015608 6 O 0.188192 -0.026906 0.002681 0.002681 0.015608 8.105310 7 H 0.447147 -0.083693 -0.003253 0.008872 -0.033850 -0.033850 7 1 C 0.447147 2 N -0.083693 3 H -0.003253 4 H 0.008872 5 O -0.033850 6 O -0.033850 7 H 0.582038 Mulliken charges: 1 1 C 0.387150 2 N -0.441093 3 H 0.219266 4 H 0.225519 5 O -0.253716 6 O -0.253716 7 H 0.116590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.503740 2 N 0.003691 5 O -0.253716 6 O -0.253716 APT charges: 1 1 C 1.020791 2 N -0.686159 3 H 0.227103 4 H 0.218890 5 O -0.387120 6 O -0.387120 7 H -0.006384 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.014407 2 N -0.240166 5 O -0.387120 6 O -0.387120 Electronic spatial extent (au): = 221.2878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8117 Y= 3.4855 Z= 0.0000 Tot= 3.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3381 YY= -21.3816 ZZ= -25.8008 XY= 0.3194 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1688 YY= 1.1252 ZZ= -3.2940 XY= 0.3194 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2681 YYY= 8.4490 ZZZ= -0.0000 XYY= -2.1118 XXY= 2.7396 XXZ= 0.0000 XZZ= 1.0468 YZZ= -1.1912 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.1489 YYYY= -109.3082 ZZZZ= -59.5696 XXXY= 22.9840 XXXZ= 0.0000 YYYX= 19.1745 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -32.3015 XXZZ= -24.3284 YYZZ= -36.8212 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 10.4920 N-N= 1.251690246141D+02 E-N=-8.267707520059D+02 KE= 2.442542441534D+02 Symmetry A' KE= 1.659766172934D+02 Symmetry A" KE= 7.827762685999D+01 Exact polarizability: 27.336 -2.858 32.105 0.000 0.000 28.885 Approx polarizability: 34.888 -2.509 43.302 -0.000 0.000 49.036 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 --- -464.2522 -0.0009 -0.0007 -0.0003 12.5962 13.9523 Low frequencies --- 17.9249 291.8245 514.2083 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.0363662 5.0145382 34.8490545 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 -- -464.2503 291.8239 514.2083 Red. masses -- 1.2621 1.4774 2.9573 Frc consts -- 0.1603 0.0741 0.4607 IR Inten -- 219.7825 17.9151 12.4556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.22 -0.06 0.00 2 7 0.00 0.00 -0.14 -0.00 0.00 0.05 -0.08 0.21 -0.00 3 1 0.00 0.00 0.86 0.00 0.00 -0.33 0.41 0.17 -0.00 4 1 -0.00 0.00 0.49 -0.00 0.00 0.92 -0.29 0.71 0.00 5 8 0.01 -0.01 0.01 -0.10 0.06 -0.03 0.12 -0.10 -0.02 6 8 -0.01 0.01 0.01 0.10 -0.06 -0.03 0.12 -0.10 0.02 7 1 -0.00 0.00 0.01 -0.00 -0.00 -0.10 -0.25 0.00 0.00 4 5 6 A" A" A' Frequencies -- 534.6985 783.0128 787.8438 Red. masses -- 2.3716 8.7895 6.5417 Frc consts -- 0.3995 3.1750 2.3923 IR Inten -- 2.0235 34.8464 6.6543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.14 0.00 0.00 0.58 -0.11 -0.27 0.00 2 7 -0.00 0.00 0.15 -0.00 0.00 -0.07 0.06 -0.13 -0.00 3 1 0.00 0.00 0.76 -0.00 0.00 0.07 0.60 -0.18 0.00 4 1 -0.00 0.00 -0.53 0.00 -0.00 -0.19 -0.16 0.37 -0.00 5 8 -0.09 0.14 -0.01 0.08 0.29 -0.20 0.01 0.16 0.35 6 8 0.09 -0.14 -0.01 -0.08 -0.29 -0.20 0.01 0.16 -0.35 7 1 -0.00 0.00 -0.22 0.00 0.00 0.59 -0.18 -0.12 0.00 7 8 9 A' A" A' Frequencies -- 1024.6574 1157.0374 1243.3577 Red. masses -- 2.2761 1.1955 2.8098 Frc consts -- 1.4080 0.9429 2.5593 IR Inten -- 0.4207 1.2660 47.6674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 -0.12 0.31 0.05 -0.00 2 7 0.05 -0.18 0.00 0.00 -0.00 0.02 -0.21 -0.01 0.00 3 1 0.75 -0.25 -0.00 -0.00 -0.00 -0.01 0.28 -0.04 -0.00 4 1 -0.21 0.42 -0.00 0.00 -0.00 0.08 -0.49 0.64 0.00 5 8 -0.02 0.08 -0.14 0.02 0.02 0.00 -0.03 -0.04 0.05 6 8 -0.02 0.08 0.14 -0.02 -0.02 0.00 -0.03 -0.04 -0.05 7 1 -0.16 0.18 -0.00 -0.00 0.00 0.99 0.23 0.24 0.00 10 11 12 A' A' A' Frequencies -- 1288.5649 1472.6554 1629.6504 Red. masses -- 2.1560 1.5830 1.2022 Frc consts -- 2.1092 2.0227 1.8812 IR Inten -- 176.2035 104.6978 121.4087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.23 -0.00 0.07 -0.20 0.00 0.03 -0.04 -0.00 2 7 0.09 -0.06 0.00 0.02 0.06 0.00 -0.09 0.07 0.00 3 1 0.22 -0.08 -0.00 -0.37 0.10 -0.00 0.69 -0.01 -0.00 4 1 0.09 -0.04 0.00 0.02 0.04 -0.00 0.24 -0.66 0.00 5 8 -0.02 -0.08 0.08 -0.01 0.02 -0.03 -0.00 0.00 -0.00 6 8 -0.02 -0.08 -0.08 -0.01 0.02 0.03 -0.00 0.00 0.00 7 1 -0.40 0.83 -0.00 -0.47 0.76 -0.00 -0.05 0.12 -0.00 13 14 15 A' A' A' Frequencies -- 3123.9687 3621.7123 3757.3490 Red. masses -- 1.0888 1.0461 1.1044 Frc consts -- 6.2606 8.0848 9.1864 IR Inten -- 25.5863 40.8535 60.0567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 7 0.00 0.00 0.00 -0.05 0.02 -0.00 -0.04 -0.08 0.00 3 1 -0.01 -0.01 -0.00 -0.06 -0.57 0.00 0.08 0.82 -0.00 4 1 -0.01 -0.01 0.00 0.75 0.33 -0.00 0.52 0.22 0.00 5 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.87 0.49 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 90.396801 237.177319 278.040046 X -0.461833 -0.000000 0.886967 Y 0.886967 -0.000000 0.461833 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95815 0.36519 0.31152 Rotational constants (GHZ): 19.96466 7.60925 6.49094 1 imaginary frequencies ignored. Zero-point vibrational energy 126986.8 (Joules/Mol) 30.35058 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 419.87 739.83 769.31 1126.58 1133.53 (Kelvin) 1474.25 1664.72 1788.91 1853.96 2118.82 2344.70 4494.69 5210.84 5405.99 Zero-point correction= 0.048367 (Hartree/Particle) Thermal correction to Energy= 0.052296 Thermal correction to Enthalpy= 0.053240 Thermal correction to Gibbs Free Energy= 0.022419 Sum of electronic and zero-point Energies= -245.024163 Sum of electronic and thermal Energies= -245.020233 Sum of electronic and thermal Enthalpies= -245.019289 Sum of electronic and thermal Free Energies= -245.050111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.816 12.440 64.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.304 Vibrational 31.039 6.478 3.320 Vibration 1 0.687 1.689 1.463 Vibration 2 0.869 1.219 0.624 Vibration 3 0.890 1.173 0.577 Q Log10(Q) Ln(Q) Total Bot 0.487533D-10 -10.311996 -23.744248 Total V=0 0.861264D+12 11.935136 27.481667 Vib (Bot) 0.941604D-22 -22.026132 -50.717042 Vib (Bot) 1 0.654650D+00 -0.183991 -0.423655 Vib (Bot) 2 0.315571D+00 -0.500903 -1.153373 Vib (Bot) 3 0.297790D+00 -0.526090 -1.211367 Vib (V=0) 0.166341D+01 0.221000 0.508872 Vib (V=0) 1 0.132375D+01 0.121806 0.280470 Vib (V=0) 2 0.109126D+01 0.037927 0.087330 Vib (V=0) 3 0.108196D+01 0.034212 0.078775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.276384D+05 4.441512 10.226960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140972 0.000000000 0.000406108 2 7 -0.000324269 0.000000000 -0.000146622 3 1 0.000207582 -0.000000000 -0.000049460 4 1 0.000022877 -0.000000000 -0.000077636 5 8 0.000173554 0.000309295 0.000024527 6 8 0.000173554 -0.000309295 0.000024527 7 1 -0.000112327 0.000000000 -0.000181443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406108 RMS 0.000177528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273573 RMS 0.000128426 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 --- -0.00596 0.00408 0.06074 0.10003 0.10916 Eigenvalues --- 0.11930 0.14124 0.21560 0.22774 0.23613 Eigenvalues --- 0.30093 0.34532 0.47338 0.48266 0.49197 Eigenvectors required to have negative eigenvalues: D5 D1 D3 D4 D2 1 -0.51146 -0.49037 -0.49037 0.29780 0.29780 D6 A1 A2 R2 R3 1 0.27671 0.03324 -0.03324 0.02163 -0.02163 Angle between quadratic step and forces= 29.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063888 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59439 -0.00027 0.00000 -0.00069 -0.00069 2.59370 R2 2.64626 -0.00017 0.00000 -0.00034 -0.00034 2.64592 R3 2.64626 -0.00017 0.00000 -0.00034 -0.00034 2.64592 R4 2.05650 -0.00003 0.00000 -0.00008 -0.00008 2.05642 R5 1.89368 0.00015 0.00000 0.00031 0.00031 1.89398 R6 1.90082 -0.00006 0.00000 -0.00016 -0.00016 1.90067 R7 2.86467 -0.00023 0.00000 -0.00107 -0.00107 2.86360 A1 2.09087 0.00005 0.00000 0.00054 0.00054 2.09141 A2 2.09087 0.00005 0.00000 0.00054 0.00054 2.09141 A3 1.97764 0.00016 0.00000 0.00124 0.00124 1.97888 A4 2.01117 -0.00017 0.00000 -0.00144 -0.00144 2.00973 A5 2.01117 -0.00017 0.00000 -0.00144 -0.00144 2.00973 A6 2.10752 -0.00015 0.00000 -0.00129 -0.00129 2.10622 A7 2.09178 0.00002 0.00000 0.00018 0.00018 2.09197 A8 2.08388 0.00013 0.00000 0.00111 0.00111 2.08499 D1 2.46808 -0.00001 0.00000 -0.00005 -0.00005 2.46803 D2 -0.67351 -0.00001 0.00000 -0.00005 -0.00005 -0.67356 D3 -2.46808 0.00001 0.00000 0.00005 0.00005 -2.46803 D4 0.67351 0.00001 0.00000 0.00005 0.00005 0.67356 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 0.000274 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-8.558982D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 -DE/DX = -0.0003 ! ! R2 R(1,5) 1.4003 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.4003 -DE/DX = -0.0002 ! ! R4 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0021 -DE/DX = 0.0002 ! ! R6 R(2,4) 1.0059 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.5159 -DE/DX = -0.0002 ! ! A1 A(2,1,5) 119.7978 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 119.7978 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 113.3105 -DE/DX = 0.0002 ! ! A4 A(5,1,7) 115.2316 -DE/DX = -0.0002 ! ! A5 A(6,1,7) 115.2316 -DE/DX = -0.0002 ! ! A6 A(1,2,3) 120.7519 -DE/DX = -0.0002 ! ! A7 A(1,2,4) 119.8503 -DE/DX = 0.0 ! ! A8 A(3,2,4) 119.3977 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 141.4106 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -38.5894 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -141.4106 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 38.5894 -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 0.140800D+01 0.357878D+01 0.119375D+02 x 0.914774D+00 0.232512D+01 0.775578D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107035D+01 0.272057D+01 0.907483D+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 0.294419D+02 0.436284D+01 0.485431D+01 aniso 0.650047D+01 0.963271D+00 0.107178D+01 xx 0.276986D+02 0.410451D+01 0.456688D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288847D+02 0.428027D+01 0.476244D+01 zx 0.312483D+01 0.463052D+00 0.515215D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.317424D+02 0.470373D+01 0.523361D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00108132 -0.00000000 0.00556674 7 -1.69159224 0.00000000 1.97357406 1 -1.08803731 0.00000000 3.76849195 1 -3.55866894 0.00000001 1.61700075 8 -0.50577142 -1.43233453 -2.16155065 8 -0.50577141 1.43233452 -2.16155065 1 1.96183176 -0.00000001 0.61889969 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140800D+01 0.357878D+01 0.119375D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140800D+01 0.357878D+01 0.119375D+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 0.294419D+02 0.436284D+01 0.485431D+01 aniso 0.650047D+01 0.963271D+00 0.107178D+01 xx 0.263188D+02 0.390005D+01 0.433939D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288847D+02 0.428027D+01 0.476244D+01 zx -0.151038D+01 -0.223815D+00 -0.249028D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.331221D+02 0.490819D+01 0.546110D+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\\0,1\C,0.0014788844,-0.0000000023,0.0026111352 \N,-0.001964208,-0.0000000008,1.3755009731\H,0.8579335142,-0.000000003 9,1.8900499428\H,-0.875637759,0.0000000033,1.8739697896\O,-0.946611797 9,-0.7579587874,-0.6956553202\O,-0.9466117916,0.7579587891,-0.69565532 18\H,1.0019804096,-0.0000000069,-0.4255182132\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-245.0725297\RMSD=1.963e-09\RMSF=1.775e-04\ZeroPoint=0 .0483667\Thermal=0.0522962\ETot=-245.0202334\HTot=-245.0192893\GTot=-2 45.0501107\Dipole=0.9147744,0.,1.0703532\DipoleDeriv=0.8416981,0.,0.41 21253,0.,0.5218469,0.,0.4153185,0.,1.6988287,-0.294051,0.,0.0577863,0. ,-0.6780199,0.,-0.2228434,0.,-1.0864074,0.1801183,0.,0.0311549,0.,0.33 5898,0.,0.0289917,0.,0.1652929,0.1680624,0.,-0.0238722,0.,0.3228123,0. ,-0.0415144,0.,0.1657961,-0.391667,-0.1085516,-0.2391723,-0.1809785,-0 .2936822,-0.2090662,-0.1019995,-0.0756173,-0.476012,-0.391667,0.108551 6,-0.2391723,0.1809785,-0.2936822,0.2090662,-0.1019995,0.0756173,-0.47 6012,-0.1124938,0.,0.0011504,0.,0.0848271,0.,0.0240464,0.,0.0085138\Po lar=27.698598,0.,28.8846694,3.1248279,0.,31.7423501\Quadrupole=1.33618 21,-2.4489957,1.1128135,0.,-0.4409044,0.\PG=CS [SG(C1H3N1),X(O2)]\NIma g=1\\0.70801224,0.,0.22598871,-0.01798152,0.,0.62613052,-0.13864135,0. ,0.01941049,0.87738056,0.,-0.04781442,0.,0.,0.00355854,0.03479816,0.,- 0.32847660,0.02393753,0.,0.75440861,0.00544827,0.,0.00298335,-0.375687 00,0.,-0.17724288,0.37955139,0.,-0.00429109,0.,0.,0.01737929,0.,0.,-0. 00197093,-0.03093846,0.,-0.00754488,-0.17455404,0.,-0.17543431,0.18793 475,0.,0.17497625,0.00570762,0.,0.00158476,-0.36851692,0.,0.16470497,- 0.01286516,0.,0.01634086,0.37499238,0.,-0.00535820,0.,0.,0.00357731,0. ,0.,-0.00535615,0.,0.,0.00202900,0.03759078,0.,-0.01371557,0.16456704, 0.,-0.16676540,-0.01745954,0.,0.01419259,-0.18097661,0.,0.16607631,-0. 15588333,-0.04608290,-0.05704922,0.00119263,-0.00007987,-0.02326504,0. 00148380,-0.00409511,0.00013651,-0.00040448,0.00278831,-0.00132776,0.1 5592299,-0.10150355,-0.06090298,-0.05724196,0.00051853,0.00891671,-0.0 1606392,0.00127780,-0.00228680,0.00062170,-0.00088470,0.00076098,-0.00 058526,0.08906928,0.29440038,-0.06329434,-0.01419126,-0.08687406,-0.03 337383,-0.01946105,-0.03320435,0.00166459,-0.00908517,-0.00336969,-0.0 0023261,0.00266314,0.00273781,0.07773526,0.05571061,0.10180887,-0.1558 8333,0.04608290,-0.05704922,0.00119263,0.00007987,-0.02326504,0.001483 80,0.00409511,0.00013651,-0.00040448,-0.00278831,-0.00132776,0.0153466 4,0.01314756,0.02040825,0.15592299,0.10150355,-0.06090298,0.05724196,- 0.00051853,0.00891671,0.01606392,-0.00127780,-0.00228680,-0.00062170,0 .00088470,0.00076098,0.00058526,-0.01314756,-0.23870813,-0.01799261,-0 .08906928,0.29440038,-0.06329434,0.01419126,-0.08687406,-0.03337383,0. 01946105,-0.03320435,0.00166459,0.00908517,-0.00336969,-0.00023261,-0. 00266314,0.00273781,0.02040825,0.01799261,0.01422122,0.07773526,-0.055 71061,0.10180887,-0.26876012,0.,0.10810135,0.00307944,0.,0.00033230,0. 00058492,0.,0.00094386,0.00149104,0.,-0.00106616,-0.01765825,-0.001624 93,-0.00290733,-0.01765825,0.00162493,-0.00290733,0.29892123,0.,-0.046 71902,0.,0.,0.00546587,0.,0.,-0.00118752,0.,0.,0.00358609,0.,-0.028452 14,-0.00218015,0.00235635,0.02845214,-0.00218015,-0.00235635,0.,0.0432 1489,0.10311971,0.,-0.10264536,0.03338664,0.,-0.01732361,0.00045513,0. ,0.00054973,-0.00118876,0.,-0.00526355,-0.01663800,-0.00043377,0.00468 020,-0.01663800,0.00043377,0.00468020,-0.10249670,0.,0.11532239\\0.000 14097,0.,-0.00040611,0.00032427,0.,0.00014662,-0.00020758,0.,0.0000494 6,-0.00002288,0.,0.00007764,-0.00017355,-0.00030929,-0.00002453,-0.000 17355,0.00030929,-0.00002453,0.00011233,0.,0.00018144\\\@ The archive entry for this job was punched. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 51.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 51.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:54:22 2024.