Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385492/Gau-112780.inp" -scrdir="/scratch/webmo-1704971/385492/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 112781. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- CH4ON2 TS C2v ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 Variables: B1 1.20118 B2 1.36981 B3 1.01974 B4 1.01911 B5 1.36981 B6 1.01911 B7 1.01974 A1 119.27911 A2 120.99907 A3 114.49467 A4 119.27911 A5 114.49467 A6 120.99907 D1 -180. D2 0. D3 -180. D4 0. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 estimate D2E/DX2 ! ! R2 R(1,3) 1.3698 estimate D2E/DX2 ! ! R3 R(1,6) 1.3698 estimate D2E/DX2 ! ! R4 R(3,4) 1.0197 estimate D2E/DX2 ! ! R5 R(3,5) 1.0191 estimate D2E/DX2 ! ! R6 R(6,7) 1.0191 estimate D2E/DX2 ! ! R7 R(6,8) 1.0197 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.2791 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.2791 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.4418 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.9991 estimate D2E/DX2 ! ! A5 A(1,3,5) 114.4947 estimate D2E/DX2 ! ! A6 A(4,3,5) 124.5063 estimate D2E/DX2 ! ! A7 A(1,6,7) 114.4947 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.9991 estimate D2E/DX2 ! ! A9 A(7,6,8) 124.5063 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.201177 3 7 0 1.194812 0.000000 -0.669925 4 1 0 1.225420 0.000000 -1.689208 5 1 0 2.016921 -0.000000 -0.067654 6 7 0 -1.194812 0.000000 -0.669925 7 1 0 -2.016921 -0.000000 -0.067654 8 1 0 -1.225420 0.000000 -1.689208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.201177 0.000000 3 N 1.369809 2.220045 0.000000 4 H 2.086882 3.139423 1.019742 0.000000 5 H 2.018055 2.382835 1.019113 1.804414 0.000000 6 N 1.369809 2.220045 2.389625 2.626111 3.267715 7 H 2.018055 2.382835 3.267715 3.625218 4.033842 8 H 2.086882 3.139423 2.626111 2.450839 3.625218 6 7 8 6 N 0.000000 7 H 1.019113 0.000000 8 H 1.019742 1.804414 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.102602 2 8 0 0.000000 0.000000 1.303779 3 7 0 0.000000 1.194812 -0.567323 4 1 0 0.000000 1.225420 -1.586606 5 1 0 0.000000 2.016921 0.034947 6 7 0 -0.000000 -1.194812 -0.567323 7 1 0 -0.000000 -2.016921 0.034947 8 1 0 -0.000000 -1.225420 -1.586606 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2520180 9.8692691 5.4661585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 61 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 43 symmetry adapted cartesian basis functions of B2 symmetry. There are 55 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.4325814284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 132 RedAO= T EigKep= 6.65D-04 NBF= 55 14 22 41 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 55 14 22 41 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=54040959. 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) = -225.346590733 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.07040 -14.33679 -14.33678 -10.29296 -1.05640 Alpha occ. eigenvalues -- -0.91650 -0.88856 -0.61477 -0.56443 -0.55037 Alpha occ. eigenvalues -- -0.49007 -0.43457 -0.41481 -0.28213 -0.26941 Alpha occ. eigenvalues -- -0.26559 Alpha virt. eigenvalues -- -0.01587 0.02092 0.04487 0.04756 0.07610 Alpha virt. eigenvalues -- 0.07646 0.07903 0.10251 0.12075 0.12988 Alpha virt. eigenvalues -- 0.13722 0.15773 0.16352 0.21118 0.22020 Alpha virt. eigenvalues -- 0.22720 0.26063 0.27169 0.27704 0.29358 Alpha virt. eigenvalues -- 0.31356 0.32154 0.43592 0.45472 0.47871 Alpha virt. eigenvalues -- 0.49542 0.56624 0.62288 0.63727 0.65703 Alpha virt. eigenvalues -- 0.67674 0.68852 0.69773 0.70166 0.76844 Alpha virt. eigenvalues -- 0.77985 0.79442 0.81008 0.89535 0.91704 Alpha virt. eigenvalues -- 0.93757 1.01048 1.03663 1.09027 1.09226 Alpha virt. eigenvalues -- 1.12140 1.13437 1.20409 1.25900 1.28381 Alpha virt. eigenvalues -- 1.31553 1.33091 1.42855 1.43090 1.54979 Alpha virt. eigenvalues -- 1.60655 1.69102 1.70648 1.73203 1.76960 Alpha virt. eigenvalues -- 1.80958 1.82856 1.84353 1.84444 1.89401 Alpha virt. eigenvalues -- 1.98252 2.09046 2.09808 2.14212 2.28215 Alpha virt. eigenvalues -- 2.43356 2.48084 2.58720 2.67861 2.68835 Alpha virt. eigenvalues -- 2.75347 2.75611 2.81209 2.81423 3.02070 Alpha virt. eigenvalues -- 3.27714 3.33517 3.34105 3.44306 3.45367 Alpha virt. eigenvalues -- 3.49403 3.54857 3.83419 3.84702 3.86060 Alpha virt. eigenvalues -- 4.72640 4.80854 4.83185 4.87220 4.88574 Alpha virt. eigenvalues -- 4.93404 4.96553 4.96923 5.03814 5.06485 Alpha virt. eigenvalues -- 5.08197 5.18775 5.21814 5.45229 5.47339 Alpha virt. eigenvalues -- 5.71709 6.13275 6.86337 6.89773 7.07854 Alpha virt. eigenvalues -- 7.25012 7.31762 24.05753 35.58278 35.64612 Alpha virt. eigenvalues -- 50.07036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.301738 0.416334 0.419038 -0.017379 -0.025086 0.419038 2 O 0.416334 8.370768 -0.131995 0.008983 0.012156 -0.131995 3 N 0.419038 -0.131995 6.551024 0.336850 0.368517 -0.119851 4 H -0.017379 0.008983 0.336850 0.470193 -0.013697 0.007655 5 H -0.025086 0.012156 0.368517 -0.013697 0.399330 0.009927 6 N 0.419038 -0.131995 -0.119851 0.007655 0.009927 6.551024 7 H -0.025086 0.012156 0.009927 -0.000827 -0.000201 0.368517 8 H -0.017379 0.008983 0.007655 -0.001363 -0.000827 0.336850 7 8 1 C -0.025086 -0.017379 2 O 0.012156 0.008983 3 N 0.009927 0.007655 4 H -0.000827 -0.001363 5 H -0.000201 -0.000827 6 N 0.368517 0.336850 7 H 0.399330 -0.013697 8 H -0.013697 0.470193 Mulliken charges: 1 1 C 0.528783 2 O -0.565388 3 N -0.441164 4 H 0.209587 5 H 0.249880 6 N -0.441164 7 H 0.249880 8 H 0.209587 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.528783 2 O -0.565388 3 N 0.018303 6 N 0.018303 Electronic spatial extent (au): = 244.6513 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.2262 Tot= 4.2262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6266 YY= -17.0557 ZZ= -24.4228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9249 YY= 5.6460 ZZ= -1.7211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -17.2073 XYY= -0.0000 XXY= 0.0000 XXZ= 1.6751 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1539 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.1616 YYYY= -114.8493 ZZZZ= -113.8190 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.8554 XXZZ= -26.9336 YYZZ= -41.0895 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.244325814284D+02 E-N=-7.774474649547D+02 KE= 2.245448830525D+02 Symmetry A1 KE= 1.550153699374D+02 Symmetry A2 KE= 3.393881531730D+00 Symmetry B1 KE= 7.032207098368D+00 Symmetry B2 KE= 5.910342448506D+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 0.000000000 0.000000000 -0.003087759 2 8 -0.000000000 -0.000000000 0.040693913 3 7 -0.006494132 0.000000000 -0.019493806 4 1 0.008617078 -0.000000000 0.013203806 5 1 -0.007595815 0.000000000 -0.012513076 6 7 0.006494132 0.000000000 -0.019493806 7 1 0.007595815 0.000000000 -0.012513076 8 1 -0.008617078 -0.000000000 0.013203806 ------------------------------------------------------------------- Cartesian Forces: Max 0.040693913 RMS 0.011964582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040693913 RMS 0.012788701 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02091 0.02091 0.02091 0.02091 0.02091 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.44379 0.44379 0.44480 0.44480 Eigenvalues --- 0.51013 0.51013 1.04234 RFO step: Lambda=-9.70945518D-03 EMin= 2.09115286D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06169154 RMS(Int)= 0.00164949 Iteration 2 RMS(Cart)= 0.00270246 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.36D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26990 0.04069 0.00000 0.03868 0.03868 2.30858 R2 2.58856 0.00442 0.00000 0.00851 0.00851 2.59707 R3 2.58856 0.00442 0.00000 0.00851 0.00851 2.59707 R4 1.92703 -0.01294 0.00000 -0.02853 -0.02853 1.89850 R5 1.92585 -0.01352 0.00000 -0.02975 -0.02975 1.89609 R6 1.92585 -0.01352 0.00000 -0.02975 -0.02975 1.89609 R7 1.92703 -0.01294 0.00000 -0.02853 -0.02853 1.89850 A1 2.08181 0.01427 0.00000 0.05495 0.05495 2.13677 A2 2.08181 0.01427 0.00000 0.05495 0.05495 2.13677 A3 2.11956 -0.02854 0.00000 -0.10991 -0.10991 2.00965 A4 2.11183 0.00798 0.00000 0.04700 0.04700 2.15883 A5 1.99831 0.00141 0.00000 0.00830 0.00830 2.00661 A6 2.17304 -0.00939 0.00000 -0.05530 -0.05530 2.11774 A7 1.99831 0.00141 0.00000 0.00830 0.00830 2.00661 A8 2.11183 0.00798 0.00000 0.04700 0.04700 2.15883 A9 2.17304 -0.00939 0.00000 -0.05530 -0.05530 2.11774 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 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 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.040694 0.000450 NO RMS Force 0.012789 0.000300 NO Maximum Displacement 0.150945 0.001800 NO RMS Displacement 0.062394 0.001200 NO Predicted change in Energy=-5.018972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.059408 2 8 0 -0.000000 -0.000000 1.281053 3 7 0 1.160012 -0.000000 -0.677547 4 1 0 1.182176 -0.000000 -1.681947 5 1 0 2.005286 -0.000000 -0.136935 6 7 0 -1.160012 -0.000000 -0.677547 7 1 0 -2.005286 -0.000000 -0.136935 8 1 0 -1.182176 -0.000000 -1.681947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221646 0.000000 3 N 1.374310 2.276344 0.000000 4 H 2.104722 3.190126 1.004644 0.000000 5 H 2.014875 2.455985 1.003369 1.750592 0.000000 6 N 1.374310 2.276344 2.320023 2.548462 3.211132 7 H 2.014875 2.455985 3.211132 3.542171 4.010572 8 H 2.104722 3.190126 2.548462 2.364351 3.542171 6 7 8 6 N 0.000000 7 H 1.003369 0.000000 8 H 1.004644 1.750592 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.138112 2 8 0 0.000000 0.000000 1.359758 3 7 0 0.000000 1.160012 -0.598842 4 1 0 0.000000 1.182176 -1.603242 5 1 0 0.000000 2.005286 -0.058230 6 7 0 -0.000000 -1.160012 -0.598842 7 1 0 -0.000000 -2.005286 -0.058230 8 1 0 -0.000000 -1.182176 -1.603242 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2672422 10.3970224 5.4073273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 61 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 43 symmetry adapted cartesian basis functions of B2 symmetry. There are 55 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8504074737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 132 RedAO= T EigKep= 7.14D-04 NBF= 55 14 22 41 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 55 14 22 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385492/Gau-112781.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) 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 symmetry-blocked form, NReq=54040959. 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) = -225.351398522 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0037 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 0.000000000 0.000000000 -0.001401375 2 8 -0.000000000 0.000000000 -0.003877570 3 7 -0.003676881 -0.000000000 0.004607462 4 1 0.002099165 -0.000000000 0.000937798 5 1 0.003541935 0.000000000 -0.002905788 6 7 0.003676881 -0.000000000 0.004607462 7 1 -0.003541935 0.000000000 -0.002905788 8 1 -0.002099165 -0.000000000 0.000937798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607462 RMS 0.002406982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165471 RMS 0.002053942 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.81D-03 DEPred=-5.02D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5180D-01 Trust test= 9.58D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02091 0.02091 0.02091 0.02091 0.02091 Eigenvalues --- 0.13905 0.16000 0.16000 0.16428 0.25000 Eigenvalues --- 0.28195 0.43969 0.44379 0.44480 0.45482 Eigenvalues --- 0.50978 0.51013 1.07365 RFO step: Lambda=-4.86411677D-04 EMin= 2.09115286D-02 Quartic linear search produced a step of -0.01354. Iteration 1 RMS(Cart)= 0.01314835 RMS(Int)= 0.00014615 Iteration 2 RMS(Cart)= 0.00014255 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30858 -0.00388 -0.00052 -0.00126 -0.00179 2.30679 R2 2.59707 0.00024 -0.00012 0.00100 0.00088 2.59795 R3 2.59707 0.00024 -0.00012 0.00100 0.00088 2.59795 R4 1.89850 -0.00089 0.00039 -0.00376 -0.00337 1.89513 R5 1.89609 0.00142 0.00040 0.00129 0.00169 1.89778 R6 1.89609 0.00142 0.00040 0.00129 0.00169 1.89778 R7 1.89850 -0.00089 0.00039 -0.00376 -0.00337 1.89513 A1 2.13677 -0.00143 -0.00074 -0.00218 -0.00293 2.13384 A2 2.13677 -0.00143 -0.00074 -0.00218 -0.00293 2.13384 A3 2.00965 0.00286 0.00149 0.00436 0.00585 2.01550 A4 2.15883 -0.00007 -0.00064 0.00252 0.00189 2.16072 A5 2.00661 0.00417 -0.00011 0.02612 0.02601 2.03262 A6 2.11774 -0.00409 0.00075 -0.02865 -0.02790 2.08984 A7 2.00661 0.00417 -0.00011 0.02612 0.02601 2.03262 A8 2.15883 -0.00007 -0.00064 0.00252 0.00189 2.16072 A9 2.11774 -0.00409 0.00075 -0.02865 -0.02790 2.08984 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -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 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004165 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.029411 0.001800 NO RMS Displacement 0.013120 0.001200 NO Predicted change in Energy=-2.447255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.061487 2 8 0 -0.000000 -0.000000 1.282187 3 7 0 1.162558 -0.000000 -0.672320 4 1 0 1.189509 -0.000000 -1.674817 5 1 0 2.020850 -0.000000 -0.150898 6 7 0 -1.162558 -0.000000 -0.672320 7 1 0 -2.020850 -0.000000 -0.150898 8 1 0 -1.189509 -0.000000 -1.674817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220700 0.000000 3 N 1.374778 2.274124 0.000000 4 H 2.104681 3.187288 1.002860 0.000000 5 H 2.031980 2.477412 1.004263 1.735931 0.000000 6 N 1.374778 2.274124 2.325117 2.556799 3.225828 7 H 2.031980 2.477412 3.225828 3.553693 4.041699 8 H 2.104681 3.187288 2.556799 2.379018 3.553693 6 7 8 6 N 0.000000 7 H 1.004263 0.000000 8 H 1.002860 1.735931 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.137658 2 8 0 0.000000 0.000000 1.358359 3 7 0 0.000000 1.162558 -0.596148 4 1 0 0.000000 1.189509 -1.598646 5 1 0 0.000000 2.020850 -0.074727 6 7 0 -0.000000 -1.162558 -0.596148 7 1 0 -0.000000 -2.020850 -0.074727 8 1 0 -0.000000 -1.189509 -1.598646 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3127239 10.3275411 5.3988535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 61 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 43 symmetry adapted cartesian basis functions of B2 symmetry. There are 55 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7908162149 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 132 RedAO= T EigKep= 7.18D-04 NBF= 55 14 22 41 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 55 14 22 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385492/Gau-112781.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) 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 symmetry-blocked form, NReq=54040959. 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) = -225.351687620 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0037 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 -0.000000000 -0.000000000 0.000996001 2 8 0.000000000 0.000000000 -0.002384915 3 7 -0.002274126 -0.000000000 0.002557512 4 1 0.000560287 0.000000000 -0.001221515 5 1 0.000796680 0.000000000 -0.000641540 6 7 0.002274126 -0.000000000 0.002557512 7 1 -0.000796680 0.000000000 -0.000641540 8 1 -0.000560287 0.000000000 -0.001221515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557512 RMS 0.001221500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384915 RMS 0.000795158 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.89D-04 DEPred=-2.45D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 8.4853D-01 1.6435D-01 Trust test= 1.18D+00 RLast= 5.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02091 0.02091 0.02091 0.02091 0.02091 Eigenvalues --- 0.10441 0.16000 0.16000 0.16291 0.25000 Eigenvalues --- 0.28957 0.44379 0.44480 0.45208 0.46206 Eigenvalues --- 0.51013 0.52878 1.06263 RFO step: Lambda=-3.43496815D-05 EMin= 2.09115286D-02 Quartic linear search produced a step of 0.22827. Iteration 1 RMS(Cart)= 0.00471941 RMS(Int)= 0.00002844 Iteration 2 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.35D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30679 -0.00238 -0.00041 -0.00201 -0.00242 2.30437 R2 2.59795 -0.00115 0.00020 -0.00279 -0.00259 2.59537 R3 2.59795 -0.00115 0.00020 -0.00279 -0.00259 2.59537 R4 1.89513 0.00124 -0.00077 0.00358 0.00281 1.89794 R5 1.89778 0.00035 0.00039 0.00029 0.00068 1.89846 R6 1.89778 0.00035 0.00039 0.00029 0.00068 1.89846 R7 1.89513 0.00124 -0.00077 0.00358 0.00281 1.89794 A1 2.13384 0.00019 -0.00067 0.00215 0.00148 2.13532 A2 2.13384 0.00019 -0.00067 0.00215 0.00148 2.13532 A3 2.01550 -0.00038 0.00134 -0.00430 -0.00296 2.01254 A4 2.16072 0.00006 0.00043 0.00078 0.00121 2.16193 A5 2.03262 0.00088 0.00594 0.00276 0.00869 2.04132 A6 2.08984 -0.00094 -0.00637 -0.00354 -0.00991 2.07994 A7 2.03262 0.00088 0.00594 0.00276 0.00869 2.04132 A8 2.16072 0.00006 0.00043 0.00078 0.00121 2.16193 A9 2.08984 -0.00094 -0.00637 -0.00354 -0.00991 2.07994 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -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 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.011617 0.001800 NO RMS Displacement 0.004722 0.001200 NO Predicted change in Energy=-2.743465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.064905 2 8 0 0.000000 -0.000000 1.284327 3 7 0 1.160314 -0.000000 -0.669890 4 1 0 1.187035 -0.000000 -1.673879 5 1 0 2.024174 -0.000000 -0.157046 6 7 0 -1.160314 -0.000000 -0.669890 7 1 0 -2.024174 -0.000000 -0.157046 8 1 0 -1.187035 -0.000000 -1.673879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219422 0.000000 3 N 1.373409 2.272728 0.000000 4 H 2.105332 3.187481 1.004345 0.000000 5 H 2.036306 2.484922 1.004621 1.732509 0.000000 6 N 1.373409 2.272728 2.320629 2.553046 3.225520 7 H 2.036306 2.484922 3.225520 3.551429 4.048349 8 H 2.105332 3.187481 2.553046 2.374070 3.551429 6 7 8 6 N 0.000000 7 H 1.004621 0.000000 8 H 1.004345 1.732509 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.139163 2 8 0 0.000000 -0.000000 1.358585 3 7 0 -0.000000 1.160314 -0.595632 4 1 0 -0.000000 1.187035 -1.599621 5 1 0 -0.000000 2.024174 -0.082788 6 7 0 -0.000000 -1.160314 -0.595632 7 1 0 -0.000000 -2.024174 -0.082788 8 1 0 -0.000000 -1.187035 -1.599621 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3115958 10.3552068 5.4061467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 61 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 43 symmetry adapted cartesian basis functions of B2 symmetry. There are 55 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8569387983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 132 RedAO= T EigKep= 7.16D-04 NBF= 55 14 22 41 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 55 14 22 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385492/Gau-112781.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=54040959. 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) = -225.351714771 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 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 0.000000000 -0.000000000 0.000460185 2 8 0.000000000 0.000000000 -0.000468581 3 7 0.000164281 -0.000000000 -0.000020358 4 1 -0.000036059 -0.000000000 0.000004883 5 1 -0.000006799 -0.000000000 0.000019673 6 7 -0.000164281 0.000000000 -0.000020358 7 1 0.000006799 -0.000000000 0.000019673 8 1 0.000036059 -0.000000000 0.000004883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468581 RMS 0.000142837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468581 RMS 0.000103913 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.72D-05 DEPred=-2.74D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 5.9959D-02 Trust test= 9.90D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02091 0.02091 0.02091 0.02091 0.02091 Eigenvalues --- 0.10730 0.16000 0.16000 0.16265 0.25000 Eigenvalues --- 0.29255 0.44379 0.44480 0.45064 0.46070 Eigenvalues --- 0.51013 0.53400 1.02806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.25366415D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97542 0.02458 Iteration 1 RMS(Cart)= 0.00025276 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30437 -0.00047 0.00006 -0.00049 -0.00044 2.30394 R2 2.59537 0.00010 0.00006 0.00012 0.00019 2.59555 R3 2.59537 0.00010 0.00006 0.00012 0.00019 2.59555 R4 1.89794 -0.00001 -0.00007 0.00007 0.00000 1.89794 R5 1.89846 0.00000 -0.00002 0.00001 -0.00000 1.89846 R6 1.89846 0.00000 -0.00002 0.00001 -0.00000 1.89846 R7 1.89794 -0.00001 -0.00007 0.00007 0.00000 1.89794 A1 2.13532 -0.00005 -0.00004 -0.00013 -0.00017 2.13516 A2 2.13532 -0.00005 -0.00004 -0.00013 -0.00017 2.13516 A3 2.01254 0.00010 0.00007 0.00026 0.00033 2.01287 A4 2.16193 -0.00003 -0.00003 -0.00016 -0.00019 2.16174 A5 2.04132 -0.00000 -0.00021 0.00010 -0.00011 2.04121 A6 2.07994 0.00004 0.00024 0.00006 0.00030 2.08024 A7 2.04132 -0.00000 -0.00021 0.00010 -0.00011 2.04121 A8 2.16193 -0.00003 -0.00003 -0.00016 -0.00019 2.16174 A9 2.07994 0.00004 0.00024 0.00006 0.00030 2.08024 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -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 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.626833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.064769 2 8 0 0.000000 -0.000000 1.283961 3 7 0 1.160520 -0.000000 -0.669885 4 1 0 1.187215 -0.000000 -1.673877 5 1 0 2.024236 -0.000000 -0.156801 6 7 0 -1.160520 -0.000000 -0.669885 7 1 0 -2.024236 -0.000000 -0.156801 8 1 0 -1.187215 -0.000000 -1.673877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219192 0.000000 3 N 1.373507 2.272514 0.000000 4 H 2.105320 3.187206 1.004347 0.000000 5 H 2.036326 2.484618 1.004620 1.732664 0.000000 6 N 1.373507 2.272514 2.321039 2.553401 3.225821 7 H 2.036326 2.484618 3.225821 3.551751 4.048471 8 H 2.105320 3.187206 2.553401 2.374430 3.551751 6 7 8 6 N 0.000000 7 H 1.004620 0.000000 8 H 1.004347 1.732664 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.139127 2 8 0 0.000000 0.000000 1.358319 3 7 0 -0.000000 1.160520 -0.595528 4 1 0 -0.000000 1.187215 -1.599519 5 1 0 -0.000000 2.024236 -0.082443 6 7 0 -0.000000 -1.160520 -0.595528 7 1 0 -0.000000 -2.024236 -0.082443 8 1 0 -0.000000 -1.187215 -1.599519 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3156096 10.3520878 5.4062129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 61 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 43 symmetry adapted cartesian basis functions of B2 symmetry. There are 55 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8589257777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 132 RedAO= T EigKep= 7.16D-04 NBF= 55 14 22 41 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 55 14 22 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385492/Gau-112781.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=54040959. 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) = -225.351714965 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0036 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 -0.000000000 -0.000000000 0.000197642 2 8 0.000000000 0.000000000 -0.000129456 3 7 0.000032730 0.000000000 -0.000045254 4 1 -0.000005804 -0.000000000 0.000007032 5 1 -0.000003028 -0.000000000 0.000004129 6 7 -0.000032730 0.000000000 -0.000045254 7 1 0.000003028 -0.000000000 0.000004129 8 1 0.000005804 -0.000000000 0.000007032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197642 RMS 0.000050940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129456 RMS 0.000029695 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 DE= -1.94D-07 DEPred=-1.63D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.41D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02091 0.02091 0.02091 0.02091 0.02091 Eigenvalues --- 0.10764 0.16000 0.16000 0.16256 0.25000 Eigenvalues --- 0.29246 0.44379 0.44480 0.45232 0.45975 Eigenvalues --- 0.51013 0.54363 1.00485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.65460995D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.01900 -0.01900 0.00000 Iteration 1 RMS(Cart)= 0.00006396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30394 -0.00013 -0.00001 -0.00012 -0.00013 2.30381 R2 2.59555 0.00004 0.00000 0.00007 0.00007 2.59563 R3 2.59555 0.00004 0.00000 0.00007 0.00007 2.59563 R4 1.89794 -0.00001 0.00000 -0.00001 -0.00001 1.89793 R5 1.89846 -0.00000 -0.00000 0.00000 0.00000 1.89846 R6 1.89846 -0.00000 -0.00000 0.00000 0.00000 1.89846 R7 1.89794 -0.00001 0.00000 -0.00001 -0.00001 1.89793 A1 2.13516 0.00001 -0.00000 0.00006 0.00006 2.13521 A2 2.13516 0.00001 -0.00000 0.00006 0.00006 2.13521 A3 2.01287 -0.00003 0.00001 -0.00012 -0.00011 2.01276 A4 2.16174 -0.00000 -0.00000 -0.00002 -0.00003 2.16171 A5 2.04121 -0.00000 -0.00000 -0.00000 -0.00001 2.04120 A6 2.08024 0.00001 0.00001 0.00003 0.00003 2.08027 A7 2.04121 -0.00000 -0.00000 -0.00000 -0.00001 2.04120 A8 2.16174 -0.00000 -0.00000 -0.00002 -0.00003 2.16171 A9 2.08024 0.00001 0.00001 0.00003 0.00003 2.08027 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -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 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.393310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2192 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3735 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3735 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0043 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0046 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0046 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.3354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.3292 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8585 -DE/DX = 0.0 ! ! A5 A(1,3,5) 116.9525 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.189 -DE/DX = 0.0 ! ! A7 A(1,6,7) 116.9525 -DE/DX = 0.0 ! ! A8 A(1,6,8) 123.8585 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.189 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.064769 2 8 0 0.000000 -0.000000 1.283961 3 7 0 1.160520 -0.000000 -0.669885 4 1 0 1.187215 -0.000000 -1.673877 5 1 0 2.024236 -0.000000 -0.156801 6 7 0 -1.160520 -0.000000 -0.669885 7 1 0 -2.024236 -0.000000 -0.156801 8 1 0 -1.187215 -0.000000 -1.673877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219192 0.000000 3 N 1.373507 2.272514 0.000000 4 H 2.105320 3.187206 1.004347 0.000000 5 H 2.036326 2.484618 1.004620 1.732664 0.000000 6 N 1.373507 2.272514 2.321039 2.553401 3.225821 7 H 2.036326 2.484618 3.225821 3.551751 4.048471 8 H 2.105320 3.187206 2.553401 2.374430 3.551751 6 7 8 6 N 0.000000 7 H 1.004620 0.000000 8 H 1.004347 1.732664 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.139127 2 8 0 0.000000 0.000000 1.358319 3 7 0 0.000000 1.160520 -0.595528 4 1 0 0.000000 1.187215 -1.599519 5 1 0 0.000000 2.024236 -0.082443 6 7 0 -0.000000 -1.160520 -0.595528 7 1 0 -0.000000 -2.024236 -0.082443 8 1 0 -0.000000 -1.187215 -1.599519 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3156096 10.3520878 5.4062129 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.07810 -14.33537 -14.33535 -10.30072 -1.04815 Alpha occ. eigenvalues -- -0.92550 -0.88807 -0.62855 -0.56595 -0.55302 Alpha occ. eigenvalues -- -0.48588 -0.43235 -0.41887 -0.28122 -0.27353 Alpha occ. eigenvalues -- -0.26982 Alpha virt. eigenvalues -- -0.01448 0.02065 0.04293 0.04637 0.07470 Alpha virt. eigenvalues -- 0.07767 0.07838 0.10613 0.12506 0.12965 Alpha virt. eigenvalues -- 0.13668 0.15482 0.17382 0.20919 0.22355 Alpha virt. eigenvalues -- 0.22714 0.26412 0.27115 0.27965 0.28791 Alpha virt. eigenvalues -- 0.31530 0.31972 0.41755 0.45298 0.48724 Alpha virt. eigenvalues -- 0.51844 0.56757 0.61525 0.63856 0.64286 Alpha virt. eigenvalues -- 0.68217 0.68760 0.69282 0.70151 0.75605 Alpha virt. eigenvalues -- 0.77943 0.78742 0.80155 0.86441 0.93005 Alpha virt. eigenvalues -- 0.95471 1.00261 1.02410 1.07993 1.09098 Alpha virt. eigenvalues -- 1.12235 1.13843 1.21892 1.26568 1.29313 Alpha virt. eigenvalues -- 1.31162 1.35363 1.43012 1.44307 1.55855 Alpha virt. eigenvalues -- 1.59440 1.67778 1.72729 1.77126 1.77742 Alpha virt. eigenvalues -- 1.80465 1.80994 1.81654 1.82604 1.84827 Alpha virt. eigenvalues -- 2.05832 2.07101 2.09360 2.19571 2.28254 Alpha virt. eigenvalues -- 2.44260 2.47722 2.60466 2.65753 2.70679 Alpha virt. eigenvalues -- 2.73675 2.76777 2.76849 2.81311 3.02038 Alpha virt. eigenvalues -- 3.27234 3.33204 3.43430 3.43621 3.45341 Alpha virt. eigenvalues -- 3.52236 3.52654 3.82664 3.85238 3.85680 Alpha virt. eigenvalues -- 4.69811 4.81214 4.82257 4.86303 4.89013 Alpha virt. eigenvalues -- 4.91334 4.95603 5.01439 5.01687 5.07133 Alpha virt. eigenvalues -- 5.07782 5.19600 5.20141 5.46637 5.48720 Alpha virt. eigenvalues -- 5.68757 6.10939 6.85651 6.89244 7.07926 Alpha virt. eigenvalues -- 7.23896 7.31883 24.03011 35.58547 35.66116 Alpha virt. eigenvalues -- 50.06411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287433 0.417831 0.415965 -0.016477 -0.025681 0.415965 2 O 0.417831 8.324002 -0.109296 0.007376 0.009776 -0.109296 3 N 0.415965 -0.109296 6.532419 0.345429 0.372568 -0.126047 4 H -0.016477 0.007376 0.345429 0.470017 -0.017832 0.005699 5 H -0.025681 0.009776 0.372568 -0.017832 0.405600 0.011072 6 N 0.415965 -0.109296 -0.126047 0.005699 0.011072 6.532419 7 H -0.025681 0.009776 0.011072 -0.000757 -0.000215 0.372568 8 H -0.016477 0.007376 0.005699 -0.001004 -0.000757 0.345429 7 8 1 C -0.025681 -0.016477 2 O 0.009776 0.007376 3 N 0.011072 0.005699 4 H -0.000757 -0.001004 5 H -0.000215 -0.000757 6 N 0.372568 0.345429 7 H 0.405600 -0.017832 8 H -0.017832 0.470017 Mulliken charges: 1 1 C 0.547122 2 O -0.557544 3 N -0.447808 4 H 0.207550 5 H 0.245468 6 N -0.447808 7 H 0.245468 8 H 0.207550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.547122 2 O -0.557544 3 N 0.005211 6 N 0.005211 Electronic spatial extent (au): = 246.5201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.4516 Tot= 4.4516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5893 YY= -16.9300 ZZ= -24.6446 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8680 YY= 5.7913 ZZ= -1.9233 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -18.0374 XYY= -0.0000 XXY= -0.0000 XXZ= 1.6242 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.7276 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.0846 YYYY= -107.2331 ZZZZ= -121.4389 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -34.4589 XXZZ= -28.2291 YYZZ= -41.6315 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.238589257777D+02 E-N=-7.762260256544D+02 KE= 2.245339903160D+02 Symmetry A1 KE= 1.549557213070D+02 Symmetry A2 KE= 3.410589465284D+00 Symmetry B1 KE= 7.006130506383D+00 Symmetry B2 KE= 5.916154903735D+01 B after Tr= 0.000000 0.000000 -0.053373 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 Variables: B1=1.21919176 B2=1.37350747 B3=1.00434656 B4=1.00462001 B5=1.37350747 B6=1.00462001 B7=1.00434656 A1=122.33541797 A2=123.85852644 A3=116.9524514 A4=122.33541797 A5=116.9524514 A6=123.85852644 D1=180. D2=0. D3=180. D4=0. D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H4N2O1\ESSELMAN\08-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH4ON2 TS C2v\\0,1\C,0.,-0. 0000000009,0.0647691201\O,0.,-0.0000000009,1.2839608794\N,1.1605195302 ,-0.0000000008,-0.6698853511\H,1.1872151891,-0.0000000008,-1.673877058 3\H,2.0242357178,-0.0000000009,-0.1568008427\N,-1.1605195302,-0.000000 0008,-0.6698853511\H,-2.0242357178,-0.0000000009,-0.1568008427\H,-1.18 72151891,-0.0000000008,-1.6738770583\\Version=ES64L-G16RevC.01\State=1 -A1\HF=-225.351715\RMSD=4.558e-09\RMSF=5.094e-05\Dipole=0.,0.,-1.75138 78\Quadrupole=4.3057018,-2.875788,-1.4299138,0.,0.,0.\PG=C02V [C2(C1O1 ),SGV(H4N2)]\\@ The archive entry for this job was punched. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 2 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:32:48 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385492/Gau-112781.chk" ------------- CH4ON2 TS C2v ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000009,0.0647691201 O,0,0.,-0.0000000009,1.2839608794 N,0,1.1605195302,-0.0000000008,-0.6698853511 H,0,1.1872151891,-0.0000000008,-1.6738770583 H,0,2.0242357178,-0.0000000009,-0.1568008427 N,0,-1.1605195302,-0.0000000008,-0.6698853511 H,0,-2.0242357178,-0.0000000009,-0.1568008427 H,0,-1.1872151891,-0.0000000008,-1.6738770583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2192 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3735 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3735 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0043 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0046 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0046 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.3354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.3354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 115.3292 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.8585 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 116.9525 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.189 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 116.9525 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 123.8585 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.189 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.064769 2 8 0 -0.000000 -0.000000 1.283961 3 7 0 1.160520 -0.000000 -0.669885 4 1 0 1.187215 -0.000000 -1.673877 5 1 0 2.024236 -0.000000 -0.156801 6 7 0 -1.160520 -0.000000 -0.669885 7 1 0 -2.024236 -0.000000 -0.156801 8 1 0 -1.187215 -0.000000 -1.673877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219192 0.000000 3 N 1.373507 2.272514 0.000000 4 H 2.105320 3.187206 1.004347 0.000000 5 H 2.036326 2.484618 1.004620 1.732664 0.000000 6 N 1.373507 2.272514 2.321039 2.553401 3.225821 7 H 2.036326 2.484618 3.225821 3.551751 4.048471 8 H 2.105320 3.187206 2.553401 2.374430 3.551751 6 7 8 6 N 0.000000 7 H 1.004620 0.000000 8 H 1.004347 1.732664 0.000000 Stoichiometry CH4N2O Framework group C2V[C2(CO),SGV(H4N2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.139127 2 8 0 0.000000 0.000000 1.358319 3 7 0 0.000000 1.160520 -0.595528 4 1 0 0.000000 1.187215 -1.599519 5 1 0 0.000000 2.024236 -0.082443 6 7 0 -0.000000 -1.160520 -0.595528 7 1 0 -0.000000 -2.024236 -0.082443 8 1 0 -0.000000 -1.187215 -1.599519 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3156096 10.3520878 5.4062129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 61 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 43 symmetry adapted cartesian basis functions of B2 symmetry. There are 55 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8589257777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 132 RedAO= T EigKep= 7.16D-04 NBF= 55 14 22 41 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 55 14 22 41 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385492/Gau-112781.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=54040959. 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) = -225.351714965 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.12178409D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=53992655. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.03D-14 5.56D-09 XBig12= 3.07D+01 3.55D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.03D-14 5.56D-09 XBig12= 1.18D+01 1.23D+00. 18 vectors produced by pass 2 Test12= 1.03D-14 5.56D-09 XBig12= 2.08D-01 8.54D-02. 18 vectors produced by pass 3 Test12= 1.03D-14 5.56D-09 XBig12= 1.37D-03 5.79D-03. 18 vectors produced by pass 4 Test12= 1.03D-14 5.56D-09 XBig12= 5.28D-06 3.56D-04. 17 vectors produced by pass 5 Test12= 1.03D-14 5.56D-09 XBig12= 1.13D-08 1.93D-05. 8 vectors produced by pass 6 Test12= 1.03D-14 5.56D-09 XBig12= 1.77D-11 7.46D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 5.56D-09 XBig12= 2.31D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 118 with 18 vectors. Isotropic polarizability for W= 0.000000 33.79 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.07810 -14.33537 -14.33535 -10.30072 -1.04815 Alpha occ. eigenvalues -- -0.92550 -0.88807 -0.62855 -0.56595 -0.55302 Alpha occ. eigenvalues -- -0.48588 -0.43235 -0.41887 -0.28122 -0.27353 Alpha occ. eigenvalues -- -0.26982 Alpha virt. eigenvalues -- -0.01448 0.02065 0.04293 0.04637 0.07470 Alpha virt. eigenvalues -- 0.07767 0.07838 0.10613 0.12506 0.12965 Alpha virt. eigenvalues -- 0.13668 0.15482 0.17382 0.20919 0.22355 Alpha virt. eigenvalues -- 0.22714 0.26412 0.27115 0.27965 0.28791 Alpha virt. eigenvalues -- 0.31530 0.31972 0.41755 0.45298 0.48724 Alpha virt. eigenvalues -- 0.51844 0.56757 0.61525 0.63856 0.64286 Alpha virt. eigenvalues -- 0.68217 0.68760 0.69282 0.70151 0.75605 Alpha virt. eigenvalues -- 0.77943 0.78742 0.80155 0.86441 0.93005 Alpha virt. eigenvalues -- 0.95471 1.00261 1.02410 1.07993 1.09098 Alpha virt. eigenvalues -- 1.12235 1.13843 1.21892 1.26568 1.29313 Alpha virt. eigenvalues -- 1.31162 1.35363 1.43012 1.44307 1.55855 Alpha virt. eigenvalues -- 1.59440 1.67778 1.72729 1.77126 1.77742 Alpha virt. eigenvalues -- 1.80465 1.80994 1.81654 1.82604 1.84827 Alpha virt. eigenvalues -- 2.05832 2.07101 2.09360 2.19571 2.28254 Alpha virt. eigenvalues -- 2.44260 2.47722 2.60466 2.65753 2.70679 Alpha virt. eigenvalues -- 2.73675 2.76777 2.76849 2.81311 3.02038 Alpha virt. eigenvalues -- 3.27234 3.33204 3.43430 3.43621 3.45341 Alpha virt. eigenvalues -- 3.52236 3.52654 3.82664 3.85238 3.85680 Alpha virt. eigenvalues -- 4.69811 4.81214 4.82257 4.86303 4.89013 Alpha virt. eigenvalues -- 4.91334 4.95603 5.01439 5.01687 5.07133 Alpha virt. eigenvalues -- 5.07782 5.19600 5.20141 5.46637 5.48720 Alpha virt. eigenvalues -- 5.68757 6.10938 6.85651 6.89244 7.07926 Alpha virt. eigenvalues -- 7.23896 7.31883 24.03011 35.58547 35.66116 Alpha virt. eigenvalues -- 50.06411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287433 0.417831 0.415965 -0.016477 -0.025681 0.415965 2 O 0.417831 8.324002 -0.109296 0.007376 0.009776 -0.109296 3 N 0.415965 -0.109296 6.532419 0.345429 0.372568 -0.126047 4 H -0.016477 0.007376 0.345429 0.470017 -0.017832 0.005698 5 H -0.025681 0.009776 0.372568 -0.017832 0.405600 0.011072 6 N 0.415965 -0.109296 -0.126047 0.005698 0.011072 6.532419 7 H -0.025681 0.009776 0.011072 -0.000757 -0.000215 0.372568 8 H -0.016477 0.007376 0.005698 -0.001004 -0.000757 0.345429 7 8 1 C -0.025681 -0.016477 2 O 0.009776 0.007376 3 N 0.011072 0.005698 4 H -0.000757 -0.001004 5 H -0.000215 -0.000757 6 N 0.372568 0.345429 7 H 0.405600 -0.017832 8 H -0.017832 0.470017 Mulliken charges: 1 1 C 0.547122 2 O -0.557544 3 N -0.447808 4 H 0.207550 5 H 0.245469 6 N -0.447808 7 H 0.245469 8 H 0.207550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.547122 2 O -0.557544 3 N 0.005211 6 N 0.005211 APT charges: 1 1 C 1.460525 2 O -0.867402 3 N -0.725223 4 H 0.200015 5 H 0.228645 6 N -0.725223 7 H 0.228645 8 H 0.200015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.460525 2 O -0.867402 3 N -0.296562 6 N -0.296562 Electronic spatial extent (au): = 246.5201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.4516 Tot= 4.4516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5893 YY= -16.9300 ZZ= -24.6446 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8680 YY= 5.7913 ZZ= -1.9233 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -18.0374 XYY= -0.0000 XXY= 0.0000 XXZ= 1.6242 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.7276 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.0846 YYYY= -107.2330 ZZZZ= -121.4388 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -34.4589 XXZZ= -28.2291 YYZZ= -41.6315 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.238589257777D+02 E-N=-7.762260398976D+02 KE= 2.245339962064D+02 Symmetry A1 KE= 1.549557235020D+02 Symmetry A2 KE= 3.410590013814D+00 Symmetry B1 KE= 7.006131681469D+00 Symmetry B2 KE= 5.916155100905D+01 Exact polarizability: 24.887 0.000 37.867 0.000 -0.000 38.602 Approx polarizability: 32.988 0.000 47.731 0.000 0.000 57.311 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 --- -396.6031 -300.1524 -0.0005 0.0005 0.0008 4.1902 Low frequencies --- 4.9807 8.4452 357.6849 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 133.3580268 7.8788309 5.5805994 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 A2 B1 A2 Frequencies -- -396.6031 -300.1522 357.6849 Red. masses -- 1.2127 1.2282 1.0521 Frc consts -- 0.1124 0.0652 0.0793 IR Inten -- 0.0000 443.2372 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 3 7 -0.09 -0.00 -0.00 -0.09 0.00 -0.00 -0.04 0.00 0.00 4 1 0.61 -0.00 0.00 0.56 0.00 -0.00 -0.41 0.00 0.00 5 1 0.35 0.00 -0.00 0.42 0.00 -0.00 0.57 -0.00 0.00 6 7 0.09 0.00 -0.00 -0.09 -0.00 0.00 0.04 -0.00 0.00 7 1 -0.35 -0.00 0.00 0.42 0.00 0.00 -0.57 -0.00 0.00 8 1 -0.61 0.00 -0.00 0.56 -0.00 0.00 0.41 -0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 478.9886 555.3857 566.2538 Red. masses -- 2.2371 1.0708 3.5442 Frc consts -- 0.3024 0.1946 0.6696 IR Inten -- 3.4581 8.4755 12.1812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.06 0.00 -0.00 -0.00 -0.15 0.00 2 8 -0.00 -0.00 0.13 -0.03 -0.00 -0.00 -0.00 0.30 0.00 3 7 -0.00 -0.14 -0.09 0.02 0.00 -0.00 0.00 -0.11 0.15 4 1 -0.00 -0.50 -0.10 -0.37 -0.00 -0.00 -0.00 0.24 0.17 5 1 0.00 0.05 -0.43 0.60 0.00 -0.00 0.00 -0.30 0.48 6 7 0.00 0.14 -0.09 0.02 0.00 0.00 -0.00 -0.11 -0.15 7 1 -0.00 -0.05 -0.43 0.60 0.00 0.00 0.00 -0.30 -0.48 8 1 0.00 0.50 -0.10 -0.37 -0.00 0.00 -0.00 0.24 -0.17 7 8 9 B1 A1 B2 Frequencies -- 770.7745 961.6884 986.1809 Red. masses -- 7.1562 3.7296 1.4901 Frc consts -- 2.5049 2.0323 0.8539 IR Inten -- 4.8371 12.3757 20.6039 Atom AN X Y Z X Y Z X Y Z 1 6 0.67 0.00 0.00 -0.00 0.00 0.11 0.00 -0.07 0.00 2 8 -0.22 -0.00 0.00 0.00 0.00 0.15 -0.00 -0.04 -0.00 3 7 -0.13 0.00 -0.00 0.00 0.28 -0.10 -0.00 0.02 -0.12 4 1 -0.48 -0.00 -0.00 0.00 0.07 -0.11 0.00 0.57 -0.11 5 1 0.08 0.00 -0.00 0.00 0.47 -0.40 -0.00 -0.22 0.30 6 7 -0.13 -0.00 -0.00 0.00 -0.28 -0.10 -0.00 0.02 0.12 7 1 0.08 -0.00 -0.00 0.00 -0.47 -0.40 0.00 -0.22 -0.30 8 1 -0.48 -0.00 -0.00 -0.00 -0.07 -0.11 -0.00 0.57 0.11 10 11 12 A1 B2 B2 Frequencies -- 1143.9056 1412.4951 1617.5019 Red. masses -- 1.7676 3.2190 1.3065 Frc consts -- 1.3627 3.7839 2.0140 IR Inten -- 1.1577 253.8343 255.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.00 0.41 -0.00 -0.00 0.08 -0.00 2 8 0.00 -0.00 0.16 0.00 -0.05 0.00 0.00 -0.01 0.00 3 7 0.00 -0.03 -0.12 0.00 -0.11 -0.01 0.00 -0.08 0.04 4 1 -0.00 0.51 -0.11 0.00 -0.10 0.01 -0.00 0.52 0.05 5 1 0.00 -0.30 0.34 0.00 -0.40 0.48 0.00 0.19 -0.42 6 7 0.00 0.03 -0.12 0.00 -0.11 0.01 0.00 -0.08 -0.04 7 1 -0.00 0.30 0.34 0.00 -0.40 -0.48 -0.00 0.19 0.42 8 1 -0.00 -0.51 -0.11 -0.00 -0.10 -0.01 -0.00 0.52 -0.05 13 14 15 A1 A1 B2 Frequencies -- 1625.2727 1758.1629 3609.7830 Red. masses -- 1.2034 6.5805 1.0442 Frc consts -- 1.8729 11.9848 8.0169 IR Inten -- 0.0224 536.1953 68.5688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.06 -0.00 0.00 0.59 -0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.05 0.00 -0.00 -0.32 -0.00 -0.00 0.00 3 7 -0.00 -0.06 0.03 -0.00 0.04 -0.09 0.00 0.03 -0.02 4 1 0.00 0.53 0.04 0.00 -0.08 -0.09 0.00 -0.01 0.53 5 1 0.00 0.20 -0.41 0.00 -0.26 0.43 0.00 -0.40 -0.24 6 7 0.00 0.06 0.03 0.00 -0.04 -0.09 -0.00 0.03 0.02 7 1 0.00 -0.20 -0.41 -0.00 0.26 0.43 0.00 -0.40 0.24 8 1 -0.00 -0.53 0.04 -0.00 0.08 -0.09 -0.00 -0.01 -0.53 16 17 18 A1 B2 A1 Frequencies -- 3619.4655 3743.7052 3746.4411 Red. masses -- 1.0454 1.1056 1.1063 Frc consts -- 8.0690 9.1294 9.1484 IR Inten -- 6.1060 48.4510 57.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 7 -0.00 0.03 -0.02 -0.00 -0.03 -0.05 0.00 -0.03 -0.05 4 1 -0.00 -0.01 0.51 -0.00 -0.01 0.47 -0.00 -0.01 0.48 5 1 -0.00 -0.42 -0.25 -0.00 0.46 0.26 0.00 0.44 0.26 6 7 0.00 -0.03 -0.02 0.00 -0.03 0.05 -0.00 0.03 -0.05 7 1 -0.00 0.42 -0.25 -0.00 0.46 -0.26 0.00 -0.44 0.26 8 1 0.00 0.01 0.51 0.00 -0.01 -0.47 -0.00 0.01 0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 159.491293 174.335963 333.827256 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.54306 0.49682 0.25946 Rotational constants (GHZ): 11.31561 10.35209 5.40621 2 imaginary frequencies ignored. Zero-point vibrational energy 161218.9 (Joules/Mol) 38.53223 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 514.63 689.16 799.08 814.71 1108.97 (Kelvin) 1383.66 1418.89 1645.82 2032.27 2327.22 2338.40 2529.60 5193.67 5207.60 5386.36 5390.29 Zero-point correction= 0.061405 (Hartree/Particle) Thermal correction to Energy= 0.065401 Thermal correction to Enthalpy= 0.066345 Thermal correction to Gibbs Free Energy= 0.035946 Sum of electronic and zero-point Energies= -225.290310 Sum of electronic and thermal Energies= -225.286314 Sum of electronic and thermal Enthalpies= -225.285370 Sum of electronic and thermal Free Energies= -225.315769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.040 13.037 63.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 22.366 Vibrational 39.262 7.075 3.417 Vibration 1 0.733 1.559 1.132 Vibration 2 0.835 1.297 0.713 Vibration 3 0.911 1.128 0.533 Vibration 4 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.292495D-16 -16.533881 -38.070669 Total V=0 0.513386D+12 11.710444 26.964294 Vib (Bot) 0.927787D-28 -28.032552 -64.547336 Vib (Bot) 1 0.513223D+00 -0.289693 -0.667044 Vib (Bot) 2 0.349468D+00 -0.456592 -1.051343 Vib (Bot) 3 0.281102D+00 -0.551137 -1.269039 Vib (Bot) 4 0.272800D+00 -0.564155 -1.299015 Vib (V=0) 0.162845D+01 0.211773 0.487626 Vib (V=0) 1 0.121652D+01 0.085119 0.195993 Vib (V=0) 2 0.111002D+01 0.045332 0.104381 Vib (V=0) 3 0.107360D+01 0.030843 0.071018 Vib (V=0) 4 0.106958D+01 0.029213 0.067265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262032 16.721447 Rotational 0.172440D+05 4.236638 9.755221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000197579 2 8 0.000000000 0.000000000 -0.000129383 3 7 0.000032767 0.000000000 -0.000045239 4 1 -0.000005807 -0.000000000 0.000006991 5 1 -0.000003007 -0.000000000 0.000004149 6 7 -0.000032767 0.000000000 -0.000045239 7 1 0.000003007 -0.000000000 0.000004149 8 1 0.000005807 -0.000000000 0.000006991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197579 RMS 0.000050923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129383 RMS 0.000029683 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00633 -0.00340 0.00636 0.01598 0.06115 Eigenvalues --- 0.10470 0.10584 0.10700 0.12029 0.25321 Eigenvalues --- 0.25558 0.39974 0.46329 0.47977 0.48209 Eigenvalues --- 0.48636 0.48984 0.80932 Eigenvalue 1 is -6.33D-03 should be greater than 0.000000 Eigenvector: D1 D3 D8 D6 D4 1 -0.41983 -0.41983 -0.41983 -0.41983 0.27156 D2 D5 D7 A8 A7 1 0.27156 0.27156 0.27156 -0.00000 0.00000 Eigenvalue 2 is -3.40D-03 should be greater than 0.000000 Eigenvector: D8 D3 D6 D1 D2 1 -0.44907 0.44907 -0.37006 0.37006 -0.32082 D5 D4 D7 A7 A9 1 0.32082 -0.24181 0.24181 0.00000 -0.00000 Angle between quadratic step and forces= 30.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010604 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30394 -0.00013 0.00000 -0.00021 -0.00021 2.30372 R2 2.59555 0.00004 0.00000 0.00014 0.00014 2.59569 R3 2.59555 0.00004 0.00000 0.00014 0.00014 2.59569 R4 1.89794 -0.00001 0.00000 -0.00002 -0.00002 1.89792 R5 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 R6 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 R7 1.89794 -0.00001 0.00000 -0.00002 -0.00002 1.89792 A1 2.13516 0.00001 0.00000 0.00009 0.00009 2.13524 A2 2.13516 0.00001 0.00000 0.00009 0.00009 2.13524 A3 2.01287 -0.00003 0.00000 -0.00018 -0.00018 2.01270 A4 2.16174 -0.00000 0.00000 -0.00005 -0.00005 2.16169 A5 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04120 A6 2.08024 0.00001 0.00000 0.00006 0.00006 2.08030 A7 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04120 A8 2.16174 -0.00000 0.00000 -0.00005 -0.00005 2.16169 A9 2.08024 0.00001 0.00000 0.00006 0.00006 2.08030 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 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 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.370334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2192 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3735 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3735 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0043 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0046 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0046 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.3354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.3292 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8585 -DE/DX = 0.0 ! ! A5 A(1,3,5) 116.9525 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.189 -DE/DX = 0.0 ! ! A7 A(1,6,7) 116.9525 -DE/DX = 0.0 ! ! A8 A(1,6,8) 123.8585 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.189 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175139D+01 0.445159D+01 0.148489D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.175139D+01 -0.445159D+01 -0.148489D+02 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 0.337853D+02 0.500647D+01 0.557045D+01 aniso 0.133629D+02 0.198017D+01 0.220324D+01 xx 0.378667D+02 0.561126D+01 0.624337D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.248869D+02 0.368785D+01 0.410329D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.386024D+02 0.572029D+01 0.636468D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.12239590 8 -0.00000000 0.00000000 -2.42633442 7 2.19306407 0.00000000 1.26589985 1 2.24351156 0.00000000 3.16316921 1 3.82525112 0.00000000 0.29631065 7 -2.19306407 0.00000000 1.26589985 1 -3.82525112 0.00000000 0.29631065 1 -2.24351156 0.00000000 3.16316921 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175139D+01 0.445159D+01 0.148489D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.175139D+01 0.445159D+01 0.148489D+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 0.337853D+02 0.500647D+01 0.557045D+01 aniso 0.133629D+02 0.198017D+01 0.220324D+01 xx 0.378667D+02 0.561126D+01 0.624337D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.248869D+02 0.368785D+01 0.410329D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.386024D+02 0.572029D+01 0.636468D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H4N2O1\ESSELMAN\08-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CH4ON2 TS C2v\\0,1\C,0.,-0.0000000009,0.0647691201\O,0. ,-0.0000000009,1.2839608794\N,1.1605195302,-0.0000000008,-0.6698853511 \H,1.1872151891,-0.0000000008,-1.6738770583\H,2.0242357178,-0.00000000 09,-0.1568008427\N,-1.1605195302,-0.0000000008,-0.6698853511\H,-2.0242 357178,-0.0000000009,-0.1568008427\H,-1.1872151891,-0.0000000008,-1.67 38770583\\Version=ES64L-G16RevC.01\State=1-A1\HF=-225.351715\RMSD=4.44 3e-09\RMSF=5.092e-05\ZeroPoint=0.061405\Thermal=0.0654007\ETot=-225.28 63142\HTot=-225.28537\GTot=-225.3157692\Dipole=0.,0.,-1.7513887\Dipole Deriv=2.0370223,0.,0.,0.,0.3066723,0.,0.,0.,2.0378816,-0.6929952,0.,0. ,0.,-0.4147946,0.,0.,0.,-1.494415,-1.0315858,0.,0.4190479,0.,-0.595102 ,0.,0.3916087,0.,-0.5489806,0.140272,0.,-0.0124733,0.,0.3321169,0.,0.0 040829,0.,0.1276576,0.2193003,0.,0.0301611,0.,0.3170462,0.,0.0232216,0 .,0.1495898,-1.0315858,0.,-0.4190479,0.,-0.595102,0.,-0.3916087,0.,-0. 5489806,0.2193003,0.,-0.0301611,0.,0.3170462,0.,-0.0232216,0.,0.149589 8,0.140272,0.,0.0124733,0.,0.3321169,0.,-0.0040829,0.,0.1276576\Polar= 37.8666813,0.,24.886878,0.,0.,38.6024301\Quadrupole=4.3057053,-2.87579 02,-1.4299151,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H4N2)]\NImag=2\\0.6700931 7,0.,0.20878434,0.,0.,0.95244401,-0.11793400,0.,0.,0.10482596,0.,-0.08 706734,0.,0.,0.04190668,0.,0.,-0.62721148,0.,0.,0.76936759,-0.26645581 ,0.,0.05754788,0.00699003,0.,0.04095369,0.77071601,0.,-0.04821089,0.,0 .,0.01988502,0.,0.,0.00148747,0.06545251,0.,-0.17049283,0.05811769,0., -0.06969808,0.06082882,0.,0.85969339,0.01528757,0.,0.02571056,-0.00546 160,0.,0.00575861,-0.07762876,0.,0.00628093,0.06222622,0.,-0.00977160, 0.,0.,0.00679326,0.,0.,0.00821570,0.,0.,0.00034224,-0.00513379,0.,-0.0 1241256,0.00414054,0.,0.00116055,0.00430497,0.,-0.46496781,-0.00765916 ,0.,0.48109513,-0.02491135,0.,-0.02079297,0.00502559,0.,-0.00075669,-0 .36279674,0.,-0.17324513,0.00878139,0.,0.00630908,0.37681506,0.,-0.002 87601,0.,0.,-0.00409795,0.,0.,0.00388395,0.,0.,-0.00542546,0.,0.,0.004 39830,0.01629730,0.,0.02028913,-0.00259259,0.,-0.00254052,-0.17580362, 0.,-0.17763123,-0.02766319,0.,-0.00694587,0.18429592,0.,0.16897623,-0. 26645581,0.,-0.05754788,0.00699003,0.,-0.04095368,-0.06791139,0.,-0.01 442610,-0.00075621,0.,-0.00198007,-0.00215713,0.,0.00423790,0.77071601 ,0.,-0.04821089,0.,0.,0.01988502,0.,0.,0.01358889,0.,0.,-0.00148347,0. ,0.,0.00263333,0.,0.,0.00148747,-0.06545251,0.,-0.17049283,-0.05811769 ,0.,-0.06969808,0.01442610,0.,0.02504195,-0.00213339,0.,0.00081460,0.0 0514211,0.,-0.00275999,-0.06082882,0.,0.85969339,-0.02491135,0.,0.0207 9297,0.00502559,0.,0.00075669,-0.00215713,0.,-0.00514211,0.00015333,0. ,0.00004065,-0.00091015,0.,0.00091167,-0.36279674,0.,0.17324513,0.3768 1506,0.,-0.00287601,0.,0.,-0.00409794,0.,0.,0.00263333,0.,0.,-0.001087 68,0.,0.,0.00257151,0.,0.,0.00388395,0.,0.,0.00439830,-0.01629730,0.,0 .02028913,0.00259259,0.,-0.00254052,-0.00423790,0.,-0.00275999,-0.0003 1659,0.,-0.00027352,-0.00091167,0.,0.00088578,0.17580362,0.,-0.1776312 3,-0.18429592,0.,0.16897623,0.01528757,0.,-0.02571056,-0.00546160,0.,- 0.00575861,-0.00075621,0.,0.00213339,-0.00260195,0.,-0.00002223,0.0001 5333,0.,0.00031659,-0.07762876,0.,-0.00628093,0.00878139,0.,0.02766319 ,0.06222622,0.,-0.00977160,0.,0.,0.00679326,0.,0.,-0.00148347,0.,0.,0. 00241701,0.,0.,-0.00108768,0.,0.,0.00821570,0.,0.,-0.00542546,0.,0.,0. 00034224,0.00513379,0.,-0.01241256,-0.00414054,0.,0.00116055,0.0019800 7,0.,0.00081460,0.00002223,0.,0.00152948,-0.00004065,0.,-0.00027352,-0 .00430497,0.,-0.46496781,-0.00630908,0.,-0.00694587,0.00765916,0.,0.48 109513\\0.,0.,-0.00019758,0.,0.,0.00012938,-0.00003277,0.,0.00004524,0 .00000581,0.,-0.00000699,0.00000301,0.,-0.00000415,0.00003277,0.,0.000 04524,-0.00000301,0.,-0.00000415,-0.00000581,0.,-0.00000699\\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:32:58 2026.