Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385494/Gau-13474.inp" -scrdir="/scratch/webmo-1704971/385494/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13475. 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 C2 --------- 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 1.21919 B2 1.3738 B3 1.02845 B4 1.01421 B5 1.3738 B6 1.01421 B7 1.02845 A1 122.32764 A2 122.65031 A3 116.48903 A4 122.32764 A5 116.48903 A6 122.65031 D1 -165.14902 D2 -10.16952 D3 180. D4 -10.16952 D5 -165.14902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2192 estimate D2E/DX2 ! ! R2 R(1,3) 1.3738 estimate D2E/DX2 ! ! R3 R(1,6) 1.3738 estimate D2E/DX2 ! ! R4 R(3,4) 1.0284 estimate D2E/DX2 ! ! R5 R(3,5) 1.0142 estimate D2E/DX2 ! ! R6 R(6,7) 1.0142 estimate D2E/DX2 ! ! R7 R(6,8) 1.0284 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3276 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.3276 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.3447 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.6503 estimate D2E/DX2 ! ! A5 A(1,3,5) 116.489 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2464 estimate D2E/DX2 ! ! A7 A(1,6,7) 116.489 estimate D2E/DX2 ! ! A8 A(1,6,8) 122.6503 estimate D2E/DX2 ! ! A9 A(7,6,8) 116.2464 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -165.149 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -10.1695 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 14.851 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 169.8305 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -10.1695 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -165.149 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 169.8305 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 14.851 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 1.219192 3 7 0 1.160869 0.000000 -0.734655 4 1 0 1.182129 0.221944 -1.738646 5 1 0 2.020914 0.160271 -0.221570 6 7 0 -1.160869 0.000000 -0.734655 7 1 0 -2.020914 -0.160271 -0.221570 8 1 0 -1.182129 -0.221944 -1.738646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219192 0.000000 3 N 1.373803 2.272693 0.000000 4 H 2.114138 3.193038 1.028450 0.000000 5 H 2.039332 2.487082 1.014210 1.734613 0.000000 6 N 1.373803 2.272693 2.321738 2.558690 3.226870 7 H 2.039332 2.487082 3.226870 3.564701 4.054519 8 H 2.114138 3.193038 2.558690 2.405567 3.564701 6 7 8 6 N 0.000000 7 H 1.014210 0.000000 8 H 1.028450 1.734613 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.160869 -0.595528 4 1 0 -0.221944 1.182129 -1.599519 5 1 0 -0.160271 2.020914 -0.082443 6 7 0 -0.000000 -1.160869 -0.595528 7 1 0 0.160271 -2.020914 -0.082443 8 1 0 0.221944 -1.182129 -1.599519 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2846829 10.3261963 5.4062092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5669413331 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= 7.29D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=57820712. 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) = -225.351726739 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08037 -14.33837 -14.33835 -10.30128 -1.04954 Alpha occ. eigenvalues -- -0.92433 -0.88571 -0.62573 -0.55975 -0.54410 Alpha occ. eigenvalues -- -0.48084 -0.43300 -0.41973 -0.28414 -0.27870 Alpha occ. eigenvalues -- -0.26837 Alpha virt. eigenvalues -- -0.01567 0.01852 0.03962 0.04588 0.07273 Alpha virt. eigenvalues -- 0.07721 0.07832 0.10686 0.12529 0.12970 Alpha virt. eigenvalues -- 0.13897 0.14614 0.17629 0.19957 0.22303 Alpha virt. eigenvalues -- 0.22421 0.23421 0.26894 0.28121 0.28552 Alpha virt. eigenvalues -- 0.30439 0.31284 0.40080 0.43657 0.48956 Alpha virt. eigenvalues -- 0.52041 0.56935 0.61067 0.61700 0.63569 Alpha virt. eigenvalues -- 0.64472 0.66249 0.68589 0.70112 0.74236 Alpha virt. eigenvalues -- 0.77010 0.78881 0.80192 0.82299 0.89362 Alpha virt. eigenvalues -- 0.98731 1.02919 1.02957 1.09429 1.10955 Alpha virt. eigenvalues -- 1.11220 1.13770 1.21812 1.27322 1.30226 Alpha virt. eigenvalues -- 1.30676 1.34486 1.43730 1.45007 1.53613 Alpha virt. eigenvalues -- 1.58378 1.66025 1.70569 1.71374 1.74143 Alpha virt. eigenvalues -- 1.77211 1.81061 1.85137 1.86255 1.89468 Alpha virt. eigenvalues -- 1.98726 2.09618 2.13247 2.21062 2.25114 Alpha virt. eigenvalues -- 2.41234 2.48454 2.56745 2.61397 2.64525 Alpha virt. eigenvalues -- 2.65751 2.74567 2.75863 2.83214 2.95643 Alpha virt. eigenvalues -- 3.26513 3.32579 3.33420 3.43247 3.43660 Alpha virt. eigenvalues -- 3.46465 3.48783 3.79892 3.87066 3.88362 Alpha virt. eigenvalues -- 4.65337 4.81616 4.81760 4.87892 4.87922 Alpha virt. eigenvalues -- 4.92739 4.98532 4.99032 5.01062 5.03473 Alpha virt. eigenvalues -- 5.08527 5.17546 5.18377 5.40989 5.44395 Alpha virt. eigenvalues -- 5.62436 6.08896 6.85556 6.88645 7.08431 Alpha virt. eigenvalues -- 7.23636 7.30503 24.02062 35.55363 35.63946 Alpha virt. eigenvalues -- 50.04668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311193 0.428700 0.410788 -0.020418 -0.021487 0.410788 2 O 0.428700 8.303776 -0.109812 0.005699 0.012043 -0.109812 3 N 0.410788 -0.109812 6.548491 0.343198 0.364956 -0.133741 4 H -0.020418 0.005699 0.343198 0.476482 -0.022849 0.007550 5 H -0.021487 0.012043 0.364956 -0.022849 0.414346 0.011230 6 N 0.410788 -0.109812 -0.133741 0.007550 0.011230 6.548491 7 H -0.021487 0.012043 0.011230 -0.000292 -0.000510 0.364956 8 H -0.020418 0.005699 0.007550 -0.002465 -0.000292 0.343198 7 8 1 C -0.021487 -0.020418 2 O 0.012043 0.005699 3 N 0.011230 0.007550 4 H -0.000292 -0.002465 5 H -0.000510 -0.000292 6 N 0.364956 0.343198 7 H 0.414346 -0.022849 8 H -0.022849 0.476482 Mulliken charges: 1 1 C 0.522342 2 O -0.548336 3 N -0.442660 4 H 0.213095 5 H 0.242562 6 N -0.442660 7 H 0.242562 8 H 0.213095 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.522342 2 O -0.548336 3 N 0.012997 6 N 0.012997 Electronic spatial extent (au): = 247.1125 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.3259 Tot= 4.3259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3273 YY= -17.2333 ZZ= -24.8703 XY= -2.1565 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5170 YY= 5.5770 ZZ= -2.0600 XY= -2.1565 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -17.2991 XYY= -0.0000 XXY= 0.0000 XXZ= 1.4693 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3687 XYZ= 1.8953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4289 YYYY= -109.3284 ZZZZ= -122.7334 XXXY= 1.2918 XXXZ= -0.0000 YYYX= -5.5348 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -33.8992 XXZZ= -27.9685 YYZZ= -42.3971 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -2.2340 N-N= 1.235669413331D+02 E-N=-7.755880309730D+02 KE= 2.244490125152D+02 Symmetry A KE= 1.583273546178D+02 Symmetry B KE= 6.612165789741D+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 0.003627433 2 8 0.000000000 0.000000000 -0.000649620 3 7 0.010580819 0.002427841 -0.017958772 4 1 -0.002269104 -0.002714664 0.018341288 5 1 -0.007115472 -0.000621710 -0.001871422 6 7 -0.010580819 -0.002427841 -0.017958772 7 1 0.007115472 0.000621710 -0.001871422 8 1 0.002269104 0.002714664 0.018341288 ------------------------------------------------------------------- Cartesian Forces: Max 0.018341288 RMS 0.008419202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018537724 RMS 0.005875314 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 --- 0.02038 0.02038 0.02038 0.02670 0.02670 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.43017 0.43017 0.45275 0.45275 Eigenvalues --- 0.50253 0.50253 0.95742 RFO step: Lambda=-2.29381622D-03 EMin= 2.03831681D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02245418 RMS(Int)= 0.00076722 Iteration 2 RMS(Cart)= 0.00060895 RMS(Int)= 0.00046913 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00046913 ClnCor: largest displacement from symmetrization is 2.09D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30394 -0.00065 0.00000 -0.00068 -0.00068 2.30326 R2 2.59611 0.00181 0.00000 0.00358 0.00358 2.59969 R3 2.59611 0.00181 0.00000 0.00358 0.00358 2.59969 R4 1.94349 -0.01854 0.00000 -0.04287 -0.04287 1.90062 R5 1.91658 -0.00708 0.00000 -0.01556 -0.01556 1.90102 R6 1.91658 -0.00708 0.00000 -0.01556 -0.01556 1.90102 R7 1.94349 -0.01854 0.00000 -0.04287 -0.04287 1.90062 A1 2.13502 0.00044 0.00000 0.00174 0.00174 2.13676 A2 2.13502 0.00044 0.00000 0.00174 0.00174 2.13676 A3 2.01315 -0.00088 0.00000 -0.00348 -0.00348 2.00967 A4 2.14065 -0.00176 0.00000 -0.01771 -0.01857 2.12208 A5 2.03312 -0.00172 0.00000 -0.01757 -0.01845 2.01467 A6 2.02888 0.00245 0.00000 0.00752 0.00653 2.03541 A7 2.03312 -0.00172 0.00000 -0.01757 -0.01845 2.01467 A8 2.14065 -0.00176 0.00000 -0.01771 -0.01857 2.12208 A9 2.02888 0.00245 0.00000 0.00752 0.00653 2.03541 D1 -2.88239 0.00129 0.00000 0.04700 0.04680 -2.83560 D2 -0.17749 -0.00073 0.00000 -0.02242 -0.02221 -0.19970 D3 0.25920 0.00129 0.00000 0.04700 0.04680 0.30600 D4 2.96410 -0.00073 0.00000 -0.02242 -0.02221 2.94189 D5 -0.17749 -0.00073 0.00000 -0.02242 -0.02221 -0.19970 D6 -2.88239 0.00129 0.00000 0.04700 0.04680 -2.83560 D7 2.96410 -0.00073 0.00000 -0.02242 -0.02221 2.94189 D8 0.25920 0.00129 0.00000 0.04700 0.04680 0.30600 Item Value Threshold Converged? Maximum Force 0.018538 0.000450 NO RMS Force 0.005875 0.000300 NO Maximum Displacement 0.040663 0.001800 NO RMS Displacement 0.022535 0.001200 NO Predicted change in Energy=-1.158609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.007375 2 8 0 0.000000 -0.000000 1.211459 3 7 0 1.161090 -0.015067 -0.745063 4 1 0 1.171017 0.242921 -1.717128 5 1 0 2.005483 0.154216 -0.225126 6 7 0 -1.161090 0.015067 -0.745063 7 1 0 -2.005483 -0.154216 -0.225126 8 1 0 -1.171017 -0.242921 -1.717128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218834 0.000000 3 N 1.375697 2.275157 0.000000 4 H 2.086516 3.163371 1.005766 0.000000 5 H 2.023156 2.471744 1.005977 1.711804 0.000000 6 N 1.375697 2.275157 2.322376 2.536839 3.211991 7 H 2.023156 2.471744 3.211991 3.531847 4.022807 8 H 2.086516 3.163371 2.536839 2.391896 3.531847 6 7 8 6 N 0.000000 7 H 1.005977 0.000000 8 H 1.005766 1.711804 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.138499 2 8 0 0.000000 -0.000000 1.357333 3 7 0 0.000000 1.161188 -0.599189 4 1 0 -0.258094 1.167767 -1.571254 5 1 0 -0.180225 2.003313 -0.079252 6 7 0 -0.000000 -1.161188 -0.599189 7 1 0 0.180225 -2.003313 -0.079252 8 1 0 0.258094 -1.167767 -1.571254 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2989820 10.3561111 5.4224022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8788547945 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= 7.23D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002979 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) 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=57820712. 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) = -225.353026788 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.003600793 2 8 -0.000000000 0.000000000 -0.000974592 3 7 0.002339566 -0.002465528 -0.001775491 4 1 -0.000816584 0.001445937 -0.000465589 5 1 0.000058097 0.000470203 0.000927979 6 7 -0.002339566 0.002465528 -0.001775491 7 1 -0.000058097 -0.000470203 0.000927979 8 1 0.000816584 -0.001445937 -0.000465589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600793 RMS 0.001464083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044473 RMS 0.000973165 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.16D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8409D-01 Trust test= 1.12D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01936 0.02038 0.02038 0.02463 0.02930 Eigenvalues --- 0.15203 0.16000 0.16000 0.16010 0.24947 Eigenvalues --- 0.25000 0.43017 0.44642 0.45275 0.47471 Eigenvalues --- 0.50253 0.54652 0.95765 RFO step: Lambda=-2.78176953D-04 EMin= 1.93581806D-02 Quartic linear search produced a step of 0.11525. Iteration 1 RMS(Cart)= 0.01979018 RMS(Int)= 0.00078841 Iteration 2 RMS(Cart)= 0.00059081 RMS(Int)= 0.00045399 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00045399 ClnCor: largest displacement from symmetrization is 2.17D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30326 -0.00097 -0.00008 -0.00114 -0.00121 2.30205 R2 2.59969 0.00204 0.00041 0.00454 0.00496 2.60465 R3 2.59969 0.00204 0.00041 0.00454 0.00496 2.60465 R4 1.90062 0.00081 -0.00494 0.00181 -0.00313 1.89750 R5 1.90102 0.00061 -0.00179 0.00138 -0.00041 1.90061 R6 1.90102 0.00061 -0.00179 0.00138 -0.00041 1.90061 R7 1.90062 0.00081 -0.00494 0.00181 -0.00313 1.89750 A1 2.13676 0.00026 0.00020 0.00116 0.00137 2.13812 A2 2.13676 0.00026 0.00020 0.00116 0.00137 2.13812 A3 2.00967 -0.00052 -0.00040 -0.00233 -0.00273 2.00694 A4 2.12208 -0.00114 -0.00214 -0.01442 -0.01737 2.10471 A5 2.01467 -0.00067 -0.00213 -0.01123 -0.01418 2.00049 A6 2.03541 0.00094 0.00075 -0.00085 -0.00107 2.03435 A7 2.01467 -0.00067 -0.00213 -0.01123 -0.01418 2.00049 A8 2.12208 -0.00114 -0.00214 -0.01442 -0.01737 2.10471 A9 2.03541 0.00094 0.00075 -0.00085 -0.00107 2.03435 D1 -2.83560 0.00110 0.00539 0.04463 0.04979 -2.78580 D2 -0.19970 -0.00045 -0.00256 -0.01149 -0.01383 -0.21353 D3 0.30600 0.00110 0.00539 0.04463 0.04979 0.35579 D4 2.94189 -0.00045 -0.00256 -0.01149 -0.01383 2.92806 D5 -0.19970 -0.00045 -0.00256 -0.01149 -0.01383 -0.21353 D6 -2.83560 0.00110 0.00539 0.04463 0.04979 -2.78580 D7 2.94189 -0.00045 -0.00256 -0.01149 -0.01383 2.92806 D8 0.30600 0.00110 0.00539 0.04463 0.04979 0.35579 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.055283 0.001800 NO RMS Displacement 0.019941 0.001200 NO Predicted change in Energy=-1.630519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.010711 2 8 0 0.000000 0.000000 1.207480 3 7 0 1.162032 -0.028926 -0.751394 4 1 0 1.165070 0.272175 -1.709293 5 1 0 2.000132 0.144027 -0.222972 6 7 0 -1.162032 0.028926 -0.751394 7 1 0 -2.000132 -0.144027 -0.222972 8 1 0 -1.165070 -0.272175 -1.709293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218191 0.000000 3 N 1.378320 2.277793 0.000000 4 H 2.077654 3.152623 1.004113 0.000000 5 H 2.016514 2.463223 1.005761 1.709650 0.000000 6 N 1.378320 2.277793 2.324783 2.528269 3.208077 7 H 2.016514 2.463223 3.208077 3.521489 4.010623 8 H 2.077654 3.152623 2.528269 2.392879 3.521489 6 7 8 6 N 0.000000 7 H 1.005761 0.000000 8 H 1.004113 1.709650 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.138929 2 8 0 0.000000 -0.000000 1.357120 3 7 0 0.000000 1.162392 -0.601754 4 1 0 -0.301083 1.157936 -1.559653 5 1 0 -0.193755 1.995929 -0.073332 6 7 0 -0.000000 -1.162392 -0.601754 7 1 0 0.193755 -1.995929 -0.073332 8 1 0 0.301083 -1.157936 -1.559653 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2845556 10.3494598 5.4230724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8593529759 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= 7.24D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002722 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) 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=57820712. 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) = -225.353305990 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 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 0.002657751 2 8 -0.000000000 0.000000000 -0.000920696 3 7 0.000120225 -0.003024601 0.000813681 4 1 -0.000042222 0.002012564 -0.002250895 5 1 0.001039921 0.000652299 0.000568686 6 7 -0.000120225 0.003024601 0.000813681 7 1 -0.001039921 -0.000652299 0.000568686 8 1 0.000042222 -0.002012564 -0.002250895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024601 RMS 0.001435545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750677 RMS 0.001092606 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.79D-04 DEPred=-1.63D-04 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 6.4597D-01 3.2549D-01 Trust test= 1.71D+00 RLast= 1.08D-01 DXMaxT set to 3.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.02038 0.02038 0.02259 0.03209 Eigenvalues --- 0.15704 0.16000 0.16000 0.17359 0.24871 Eigenvalues --- 0.25000 0.43017 0.44912 0.45275 0.48362 Eigenvalues --- 0.50253 0.70679 0.95529 RFO step: Lambda=-2.14324729D-04 EMin= 4.97382327D-03 Quartic linear search produced a step of 1.80767. Iteration 1 RMS(Cart)= 0.05468971 RMS(Int)= 0.00613397 Iteration 2 RMS(Cart)= 0.00445854 RMS(Int)= 0.00364463 Iteration 3 RMS(Cart)= 0.00002059 RMS(Int)= 0.00364455 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00364455 ClnCor: largest displacement from symmetrization is 1.26D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30205 -0.00092 -0.00220 -0.00162 -0.00381 2.29823 R2 2.60465 0.00142 0.00896 0.00400 0.01295 2.61760 R3 2.60465 0.00142 0.00896 0.00400 0.01295 2.61760 R4 1.89750 0.00275 -0.00565 0.00723 0.00158 1.89908 R5 1.90061 0.00128 -0.00074 0.00329 0.00255 1.90316 R6 1.90061 0.00128 -0.00074 0.00329 0.00255 1.90316 R7 1.89750 0.00275 -0.00565 0.00723 0.00158 1.89908 A1 2.13812 0.00020 0.00247 0.00135 0.00382 2.14194 A2 2.13812 0.00020 0.00247 0.00135 0.00382 2.14194 A3 2.00694 -0.00040 -0.00494 -0.00270 -0.00764 1.99930 A4 2.10471 -0.00065 -0.03140 -0.01248 -0.04972 2.05499 A5 2.00049 -0.00001 -0.02564 -0.00529 -0.03698 1.96351 A6 2.03435 -0.00007 -0.00193 -0.01273 -0.02270 2.01165 A7 2.00049 -0.00001 -0.02564 -0.00529 -0.03698 1.96351 A8 2.10471 -0.00065 -0.03140 -0.01248 -0.04972 2.05499 A9 2.03435 -0.00007 -0.00193 -0.01273 -0.02270 2.01165 D1 -2.78580 0.00097 0.09001 0.04756 0.13512 -2.65068 D2 -0.21353 -0.00037 -0.02499 -0.01116 -0.03370 -0.24723 D3 0.35579 0.00097 0.09001 0.04756 0.13512 0.49091 D4 2.92806 -0.00037 -0.02499 -0.01116 -0.03370 2.89436 D5 -0.21353 -0.00037 -0.02499 -0.01116 -0.03370 -0.24723 D6 -2.78580 0.00097 0.09001 0.04756 0.13512 -2.65068 D7 2.92806 -0.00037 -0.02499 -0.01116 -0.03370 2.89436 D8 0.35579 0.00097 0.09001 0.04756 0.13512 0.49091 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.155580 0.001800 NO RMS Displacement 0.055603 0.001200 NO Predicted change in Energy=-4.291901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.021177 2 8 0 0.000000 -0.000000 1.194996 3 7 0 1.163459 -0.065852 -0.770001 4 1 0 1.156708 0.354505 -1.682787 5 1 0 1.986976 0.115599 -0.219396 6 7 0 -1.163459 0.065852 -0.770001 7 1 0 -1.986976 -0.115599 -0.219396 8 1 0 -1.156708 -0.354505 -1.682787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216173 0.000000 3 N 1.385175 2.284554 0.000000 4 H 2.055382 3.121743 1.004950 0.000000 5 H 2.000182 2.441708 1.007110 1.699392 0.000000 6 N 1.385175 2.284554 2.330642 2.509915 3.198574 7 H 2.000182 2.441708 3.198574 3.499322 3.980671 8 H 2.055382 3.121743 2.509915 2.419625 3.499322 6 7 8 6 N 0.000000 7 H 1.007110 0.000000 8 H 1.004950 1.699392 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.139806 2 8 0 -0.000000 0.000000 1.355979 3 7 0 0.000000 1.165321 -0.609017 4 1 0 -0.419303 1.134826 -1.521803 5 1 0 -0.227697 1.977268 -0.058412 6 7 0 -0.000000 -1.165321 -0.609017 7 1 0 0.227697 -1.977268 -0.058412 8 1 0 0.419303 -1.134826 -1.521803 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2480632 10.3208802 5.4269463 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7614582152 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= 7.23D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 0.000000 -0.000000 -0.007215 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) 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=57820712. 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) = -225.353690540 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0035 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 0.000987023 2 8 -0.000000000 0.000000000 -0.000347249 3 7 -0.002707605 -0.001770919 0.003111135 4 1 0.001034062 0.001845956 -0.003239539 5 1 0.002124107 0.000360559 -0.000191483 6 7 0.002707605 0.001770919 0.003111135 7 1 -0.002124107 -0.000360559 -0.000191483 8 1 -0.001034062 -0.001845956 -0.003239539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239539 RMS 0.001833571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003707573 RMS 0.001350902 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.85D-04 DEPred=-4.29D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 6.4597D-01 8.8354D-01 Trust test= 8.96D-01 RLast= 2.95D-01 DXMaxT set to 6.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00778 0.02038 0.02038 0.02507 0.04136 Eigenvalues --- 0.15703 0.16000 0.16000 0.18473 0.24864 Eigenvalues --- 0.25000 0.43017 0.44790 0.45275 0.48176 Eigenvalues --- 0.50253 0.53779 0.95427 RFO step: Lambda=-1.06719581D-04 EMin= 7.78256784D-03 Quartic linear search produced a step of -0.04572. Iteration 1 RMS(Cart)= 0.00725184 RMS(Int)= 0.00013703 Iteration 2 RMS(Cart)= 0.00003684 RMS(Int)= 0.00013224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013224 ClnCor: largest displacement from symmetrization is 5.83D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29823 -0.00035 0.00017 -0.00054 -0.00037 2.29786 R2 2.61760 0.00053 -0.00059 0.00193 0.00134 2.61894 R3 2.61760 0.00053 -0.00059 0.00193 0.00134 2.61894 R4 1.89908 0.00371 -0.00007 0.00626 0.00619 1.90527 R5 1.90316 0.00170 -0.00012 0.00293 0.00281 1.90598 R6 1.90316 0.00170 -0.00012 0.00293 0.00281 1.90598 R7 1.89908 0.00371 -0.00007 0.00626 0.00619 1.90527 A1 2.14194 0.00026 -0.00017 0.00114 0.00097 2.14291 A2 2.14194 0.00026 -0.00017 0.00114 0.00097 2.14291 A3 1.99930 -0.00053 0.00035 -0.00228 -0.00193 1.99736 A4 2.05499 0.00067 0.00227 -0.00013 0.00236 2.05734 A5 1.96351 0.00142 0.00169 0.00423 0.00614 1.96965 A6 2.01165 -0.00146 0.00104 -0.00712 -0.00579 2.00586 A7 1.96351 0.00142 0.00169 0.00423 0.00614 1.96965 A8 2.05499 0.00067 0.00227 -0.00013 0.00236 2.05734 A9 2.01165 -0.00146 0.00104 -0.00712 -0.00579 2.00586 D1 -2.65068 0.00008 -0.00618 0.01468 0.00859 -2.64209 D2 -0.24723 0.00024 0.00154 0.00807 0.00952 -0.23771 D3 0.49091 0.00008 -0.00618 0.01468 0.00859 0.49950 D4 2.89436 0.00024 0.00154 0.00807 0.00952 2.90388 D5 -0.24723 0.00024 0.00154 0.00807 0.00952 -0.23771 D6 -2.65068 0.00008 -0.00618 0.01468 0.00859 -2.64209 D7 2.89436 0.00024 0.00154 0.00807 0.00952 2.90388 D8 0.49091 0.00008 -0.00618 0.01468 0.00859 0.49950 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.017716 0.001800 NO RMS Displacement 0.007255 0.001200 NO Predicted change in Energy=-5.404689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.019164 2 8 0 0.000000 -0.000000 1.196814 3 7 0 1.163441 -0.063856 -0.769496 4 1 0 1.159662 0.363880 -1.682484 5 1 0 1.992588 0.109827 -0.222120 6 7 0 -1.163441 0.063856 -0.769496 7 1 0 -1.992588 -0.109827 -0.222120 8 1 0 -1.159662 -0.363880 -1.682484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215978 0.000000 3 N 1.385882 2.285617 0.000000 4 H 2.060062 3.125313 1.008225 0.000000 5 H 2.005906 2.448640 1.008599 1.700285 0.000000 6 N 1.385882 2.285617 2.330383 2.514034 3.203475 7 H 2.005906 2.448640 3.203475 3.506243 3.991224 8 H 2.060062 3.125313 2.514034 2.430823 3.506243 6 7 8 6 N 0.000000 7 H 1.008599 0.000000 8 H 1.008225 1.700285 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.140918 2 8 0 -0.000000 0.000000 1.356896 3 7 0 0.000000 1.165192 -0.609414 4 1 0 -0.426886 1.137978 -1.522401 5 1 0 -0.218861 1.983574 -0.062038 6 7 0 -0.000000 -1.165192 -0.609414 7 1 0 0.218861 -1.983574 -0.062038 8 1 0 0.426886 -1.137978 -1.522401 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2313790 10.3079714 5.4201922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6631260455 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= 7.28D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000389 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=57820712. 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) = -225.353761701 A.U. after 9 cycles NFock= 9 Conv=0.16D-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 0.000388098 2 8 -0.000000000 0.000000000 -0.000376102 3 7 -0.001446997 -0.000495405 0.000951541 4 1 0.000507221 0.000531910 -0.000635963 5 1 0.000574523 0.000150708 -0.000321576 6 7 0.001446997 0.000495405 0.000951541 7 1 -0.000574523 -0.000150708 -0.000321576 8 1 -0.000507221 -0.000531910 -0.000635963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446997 RMS 0.000631898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799599 RMS 0.000409788 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.12D-05 DEPred=-5.40D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.0864D+00 9.0651D-02 Trust test= 1.32D+00 RLast= 3.02D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00685 0.02038 0.02038 0.02373 0.04100 Eigenvalues --- 0.15353 0.15788 0.16000 0.16000 0.24273 Eigenvalues --- 0.25000 0.43017 0.44764 0.45275 0.47961 Eigenvalues --- 0.50253 0.54448 0.95365 RFO step: Lambda=-1.07216417D-05 EMin= 6.84897016D-03 Quartic linear search produced a step of 0.46997. Iteration 1 RMS(Cart)= 0.00787203 RMS(Int)= 0.00005836 Iteration 2 RMS(Cart)= 0.00005681 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 ClnCor: largest displacement from symmetrization is 3.33D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29786 -0.00038 -0.00017 -0.00067 -0.00084 2.29702 R2 2.61894 -0.00031 0.00063 -0.00055 0.00008 2.61901 R3 2.61894 -0.00031 0.00063 -0.00055 0.00008 2.61901 R4 1.90527 0.00080 0.00291 -0.00046 0.00245 1.90772 R5 1.90598 0.00032 0.00132 -0.00021 0.00111 1.90709 R6 1.90598 0.00032 0.00132 -0.00021 0.00111 1.90709 R7 1.90527 0.00080 0.00291 -0.00046 0.00245 1.90772 A1 2.14291 0.00026 0.00045 0.00140 0.00185 2.14477 A2 2.14291 0.00026 0.00045 0.00140 0.00185 2.14477 A3 1.99736 -0.00051 -0.00091 -0.00280 -0.00371 1.99366 A4 2.05734 0.00031 0.00111 -0.00209 -0.00099 2.05635 A5 1.96965 0.00057 0.00289 -0.00072 0.00216 1.97182 A6 2.00586 -0.00068 -0.00272 -0.00463 -0.00736 1.99851 A7 1.96965 0.00057 0.00289 -0.00072 0.00216 1.97182 A8 2.05734 0.00031 0.00111 -0.00209 -0.00099 2.05635 A9 2.00586 -0.00068 -0.00272 -0.00463 -0.00736 1.99851 D1 -2.64209 0.00010 0.00404 0.01135 0.01539 -2.62671 D2 -0.23771 0.00006 0.00447 0.00027 0.00475 -0.23296 D3 0.49950 0.00010 0.00404 0.01135 0.01539 0.51489 D4 2.90388 0.00006 0.00447 0.00027 0.00475 2.90863 D5 -0.23771 0.00006 0.00447 0.00027 0.00475 -0.23296 D6 -2.64209 0.00010 0.00404 0.01135 0.01539 -2.62671 D7 2.90388 0.00006 0.00447 0.00027 0.00475 2.90863 D8 0.49950 0.00010 0.00404 0.01135 0.01539 0.51489 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.022343 0.001800 NO RMS Displacement 0.007871 0.001200 NO Predicted change in Energy=-1.313670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.018096 2 8 0 0.000000 -0.000000 1.197436 3 7 0 1.162030 -0.064743 -0.770610 4 1 0 1.160245 0.375703 -1.678981 5 1 0 1.994362 0.103714 -0.225355 6 7 0 -1.162030 0.064743 -0.770610 7 1 0 -1.994362 -0.103714 -0.225355 8 1 0 -1.160245 -0.375703 -1.678981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215533 0.000000 3 N 1.385923 2.286419 0.000000 4 H 2.060548 3.124275 1.009522 0.000000 5 H 2.007783 2.452054 1.009187 1.697869 0.000000 6 N 1.385923 2.286419 2.327665 2.512925 3.203378 7 H 2.007783 2.452054 3.203378 3.506339 3.994114 8 H 2.060548 3.124275 2.512925 2.439115 3.506339 6 7 8 6 N 0.000000 7 H 1.009187 0.000000 8 H 1.009522 1.697869 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.142100 2 8 0 0.000000 -0.000000 1.357633 3 7 0 0.000000 1.163832 -0.610413 4 1 0 -0.439665 1.137548 -1.518784 5 1 0 -0.214499 1.985504 -0.065158 6 7 0 -0.000000 -1.163832 -0.610413 7 1 0 0.214499 -1.985504 -0.065158 8 1 0 0.439665 -1.137548 -1.518784 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2148564 10.3199030 5.4216593 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6538395369 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= 7.30D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000189 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) 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=57820712. 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) = -225.353774842 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000167658 2 8 0.000000000 -0.000000000 -0.000022176 3 7 -0.000075349 0.000174159 0.000033509 4 1 0.000048543 -0.000098006 0.000177271 5 1 -0.000013152 -0.000033423 -0.000115863 6 7 0.000075349 -0.000174159 0.000033509 7 1 0.000013152 0.000033423 -0.000115863 8 1 -0.000048543 0.000098006 0.000177271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177271 RMS 0.000095539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202373 RMS 0.000081723 Search for a local minimum. Step number 6 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 5 6 DE= -1.31D-05 DEPred=-1.31D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.0864D+00 1.0359D-01 Trust test= 1.00D+00 RLast= 3.45D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00767 0.02038 0.02038 0.02213 0.04140 Eigenvalues --- 0.13640 0.15749 0.16000 0.16000 0.24587 Eigenvalues --- 0.25000 0.43017 0.44895 0.45275 0.49225 Eigenvalues --- 0.50253 0.54709 0.95233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.29954252D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83556 0.16444 Iteration 1 RMS(Cart)= 0.00155557 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 6.57D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29702 -0.00002 0.00014 -0.00007 0.00007 2.29709 R2 2.61901 -0.00009 -0.00001 -0.00053 -0.00054 2.61847 R3 2.61901 -0.00009 -0.00001 -0.00053 -0.00054 2.61847 R4 1.90772 -0.00020 -0.00040 0.00001 -0.00039 1.90733 R5 1.90709 -0.00008 -0.00018 -0.00002 -0.00020 1.90688 R6 1.90709 -0.00008 -0.00018 -0.00002 -0.00020 1.90688 R7 1.90772 -0.00020 -0.00040 0.00001 -0.00039 1.90733 A1 2.14477 -0.00002 -0.00030 0.00013 -0.00017 2.14459 A2 2.14477 -0.00002 -0.00030 0.00013 -0.00017 2.14459 A3 1.99366 0.00004 0.00061 -0.00026 0.00035 1.99400 A4 2.05635 0.00004 0.00016 0.00162 0.00178 2.05813 A5 1.97182 0.00011 -0.00036 0.00226 0.00190 1.97371 A6 1.99851 -0.00008 0.00121 -0.00072 0.00048 1.99899 A7 1.97182 0.00011 -0.00036 0.00226 0.00190 1.97371 A8 2.05635 0.00004 0.00016 0.00162 0.00178 2.05813 A9 1.99851 -0.00008 0.00121 -0.00072 0.00048 1.99899 D1 -2.62671 -0.00002 -0.00253 -0.00106 -0.00360 -2.63030 D2 -0.23296 0.00003 -0.00078 0.00246 0.00169 -0.23128 D3 0.51489 -0.00002 -0.00253 -0.00106 -0.00360 0.51129 D4 2.90863 0.00003 -0.00078 0.00246 0.00169 2.91031 D5 -0.23296 0.00003 -0.00078 0.00246 0.00169 -0.23128 D6 -2.62671 -0.00002 -0.00253 -0.00106 -0.00360 -2.63030 D7 2.90863 0.00003 -0.00078 0.00246 0.00169 2.91031 D8 0.51489 -0.00002 -0.00253 -0.00106 -0.00360 0.51129 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003819 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-6.502779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.017726 2 8 0 0.000000 -0.000000 1.197843 3 7 0 1.161994 -0.063414 -0.769882 4 1 0 1.160561 0.373682 -1.679642 5 1 0 1.995135 0.104216 -0.225809 6 7 0 -1.161994 0.063414 -0.769882 7 1 0 -1.995135 -0.104216 -0.225809 8 1 0 -1.160561 -0.373682 -1.679642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215570 0.000000 3 N 1.385637 2.286087 0.000000 4 H 2.061190 3.125134 1.009316 0.000000 5 H 2.008662 2.453204 1.009078 1.697868 0.000000 6 N 1.385637 2.286087 2.327446 2.513601 3.203926 7 H 2.008662 2.453204 3.203926 3.507197 3.995709 8 H 2.061190 3.125134 2.513601 2.438475 3.507197 6 7 8 6 N 0.000000 7 H 1.009078 0.000000 8 H 1.009316 1.697868 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.142051 2 8 0 -0.000000 0.000000 1.357620 3 7 0 0.000000 1.163723 -0.610105 4 1 0 -0.436369 1.138474 -1.519865 5 1 0 -0.212780 1.986491 -0.066032 6 7 0 -0.000000 -1.163723 -0.610105 7 1 0 0.212780 -1.986491 -0.066032 8 1 0 0.436369 -1.138474 -1.519865 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2176064 10.3203830 5.4217058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6609442135 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= 7.31D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000260 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=57820712. 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) = -225.353775356 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000049684 2 8 -0.000000000 0.000000000 0.000026619 3 7 0.000014822 0.000024233 -0.000056726 4 1 -0.000012628 -0.000020044 0.000076327 5 1 -0.000054858 -0.000007958 -0.000008069 6 7 -0.000014822 -0.000024233 -0.000056726 7 1 0.000054858 0.000007958 -0.000008069 8 1 0.000012628 0.000020044 0.000076327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076327 RMS 0.000035518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077490 RMS 0.000033860 Search for a local minimum. Step number 7 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 5 6 7 DE= -5.15D-07 DEPred=-6.50D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 8.84D-03 DXMaxT set to 6.46D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00909 0.02038 0.02038 0.02265 0.04105 Eigenvalues --- 0.14389 0.15798 0.16000 0.16000 0.24798 Eigenvalues --- 0.25000 0.43017 0.44929 0.45275 0.48222 Eigenvalues --- 0.50134 0.50253 0.95365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.32278950D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82109 0.21597 -0.03706 Iteration 1 RMS(Cart)= 0.00057462 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 3.40D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29709 0.00003 -0.00004 0.00004 -0.00001 2.29709 R2 2.61847 -0.00005 0.00010 -0.00009 0.00001 2.61848 R3 2.61847 -0.00005 0.00010 -0.00009 0.00001 2.61848 R4 1.90733 -0.00008 0.00016 -0.00029 -0.00013 1.90721 R5 1.90688 -0.00005 0.00008 -0.00014 -0.00007 1.90682 R6 1.90688 -0.00005 0.00008 -0.00014 -0.00007 1.90682 R7 1.90733 -0.00008 0.00016 -0.00029 -0.00013 1.90721 A1 2.14459 0.00001 0.00010 -0.00004 0.00006 2.14465 A2 2.14459 0.00001 0.00010 -0.00004 0.00006 2.14465 A3 1.99400 -0.00002 -0.00020 0.00008 -0.00012 1.99388 A4 2.05813 -0.00002 -0.00035 -0.00008 -0.00043 2.05770 A5 1.97371 -0.00003 -0.00026 -0.00009 -0.00035 1.97336 A6 1.99899 0.00002 -0.00036 0.00016 -0.00020 1.99879 A7 1.97371 -0.00003 -0.00026 -0.00009 -0.00035 1.97336 A8 2.05813 -0.00002 -0.00035 -0.00008 -0.00043 2.05770 A9 1.99899 0.00002 -0.00036 0.00016 -0.00020 1.99879 D1 -2.63030 0.00002 0.00121 0.00004 0.00126 -2.62904 D2 -0.23128 -0.00000 -0.00013 0.00010 -0.00003 -0.23130 D3 0.51129 0.00002 0.00121 0.00004 0.00126 0.51255 D4 2.91031 -0.00000 -0.00013 0.00010 -0.00003 2.91029 D5 -0.23128 -0.00000 -0.00013 0.00010 -0.00003 -0.23130 D6 -2.63030 0.00002 0.00121 0.00004 0.00126 -2.62904 D7 2.91031 -0.00000 -0.00013 0.00010 -0.00003 2.91029 D8 0.51129 0.00002 0.00121 0.00004 0.00126 0.51255 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-6.610362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2156 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3856 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3856 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0093 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0091 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0091 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0093 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.876 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.876 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.2479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9221 -DE/DX = 0.0 ! ! A5 A(1,3,5) 113.0855 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.5336 -DE/DX = 0.0 ! ! A7 A(1,6,7) 113.0855 -DE/DX = 0.0 ! ! A8 A(1,6,8) 117.9221 -DE/DX = 0.0 ! ! A9 A(7,6,8) 114.5336 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -150.7052 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -13.2513 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 29.2948 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 166.7487 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -13.2513 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -150.7052 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 166.7487 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 29.2948 -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 -0.017726 2 8 0 0.000000 -0.000000 1.197843 3 7 0 1.161994 -0.063414 -0.769882 4 1 0 1.160561 0.373682 -1.679642 5 1 0 1.995135 0.104216 -0.225809 6 7 0 -1.161994 0.063414 -0.769882 7 1 0 -1.995135 -0.104216 -0.225809 8 1 0 -1.160561 -0.373682 -1.679642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215570 0.000000 3 N 1.385637 2.286087 0.000000 4 H 2.061190 3.125134 1.009316 0.000000 5 H 2.008662 2.453204 1.009078 1.697868 0.000000 6 N 1.385637 2.286087 2.327446 2.513601 3.203926 7 H 2.008662 2.453204 3.203926 3.507197 3.995709 8 H 2.061190 3.125134 2.513601 2.438475 3.507197 6 7 8 6 N 0.000000 7 H 1.009078 0.000000 8 H 1.009316 1.697868 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.142051 2 8 0 0.000000 -0.000000 1.357620 3 7 0 0.000000 1.163723 -0.610105 4 1 0 -0.436369 1.138474 -1.519865 5 1 0 -0.212780 1.986491 -0.066032 6 7 0 -0.000000 -1.163723 -0.610105 7 1 0 0.212780 -1.986491 -0.066032 8 1 0 0.436369 -1.138474 -1.519865 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2176064 10.3203830 5.4217058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08887 -14.33730 -14.33728 -10.30330 -1.05596 Alpha occ. eigenvalues -- -0.93055 -0.89083 -0.62111 -0.55861 -0.54510 Alpha occ. eigenvalues -- -0.47700 -0.43526 -0.42670 -0.29209 -0.29170 Alpha occ. eigenvalues -- -0.27050 Alpha virt. eigenvalues -- -0.01312 0.01707 0.03305 0.04737 0.06780 Alpha virt. eigenvalues -- 0.07900 0.08158 0.11348 0.12543 0.13030 Alpha virt. eigenvalues -- 0.13598 0.14553 0.18840 0.19031 0.20629 Alpha virt. eigenvalues -- 0.22553 0.22795 0.26235 0.27822 0.27953 Alpha virt. eigenvalues -- 0.30270 0.30291 0.38195 0.42802 0.49409 Alpha virt. eigenvalues -- 0.53093 0.56875 0.59422 0.59820 0.63182 Alpha virt. eigenvalues -- 0.64030 0.64695 0.67457 0.68464 0.74020 Alpha virt. eigenvalues -- 0.76568 0.78767 0.79800 0.80634 0.86157 Alpha virt. eigenvalues -- 0.99399 1.02112 1.05249 1.09742 1.10993 Alpha virt. eigenvalues -- 1.11888 1.13551 1.22013 1.28786 1.30541 Alpha virt. eigenvalues -- 1.31894 1.33449 1.44676 1.45476 1.52068 Alpha virt. eigenvalues -- 1.56115 1.63624 1.64748 1.69286 1.75262 Alpha virt. eigenvalues -- 1.76252 1.85222 1.85728 1.91642 1.95318 Alpha virt. eigenvalues -- 1.97028 2.15381 2.18018 2.20234 2.21973 Alpha virt. eigenvalues -- 2.43423 2.49152 2.55592 2.57373 2.62346 Alpha virt. eigenvalues -- 2.64172 2.69592 2.75835 2.82009 2.89370 Alpha virt. eigenvalues -- 3.02973 3.31068 3.33802 3.40839 3.43906 Alpha virt. eigenvalues -- 3.46559 3.46784 3.78058 3.91343 3.95006 Alpha virt. eigenvalues -- 4.64217 4.76499 4.79934 4.88079 4.91365 Alpha virt. eigenvalues -- 4.93101 4.99109 4.99543 5.04502 5.06364 Alpha virt. eigenvalues -- 5.11187 5.15649 5.16729 5.36361 5.39347 Alpha virt. eigenvalues -- 5.52160 6.07023 6.84863 6.87366 7.08407 Alpha virt. eigenvalues -- 7.22905 7.28600 24.00375 35.56957 35.65467 Alpha virt. eigenvalues -- 50.02238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.348843 0.440888 0.407023 -0.023292 -0.027088 0.407023 2 O 0.440888 8.262267 -0.106976 0.003429 0.015038 -0.106976 3 N 0.407023 -0.106976 6.533078 0.354443 0.371588 -0.134335 4 H -0.023292 0.003429 0.354443 0.469408 -0.026327 0.007787 5 H -0.027088 0.015038 0.371588 -0.026327 0.416682 0.010225 6 N 0.407023 -0.106976 -0.134335 0.007787 0.010225 6.533078 7 H -0.027088 0.015038 0.010225 -0.000117 -0.000623 0.371588 8 H -0.023292 0.003429 0.007787 -0.002117 -0.000117 0.354443 7 8 1 C -0.027088 -0.023292 2 O 0.015038 0.003429 3 N 0.010225 0.007787 4 H -0.000117 -0.002117 5 H -0.000623 -0.000117 6 N 0.371588 0.354443 7 H 0.416682 -0.026327 8 H -0.026327 0.469408 Mulliken charges: 1 1 C 0.496983 2 O -0.526138 3 N -0.442831 4 H 0.216786 5 H 0.240623 6 N -0.442831 7 H 0.240623 8 H 0.216786 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.496983 2 O -0.526138 3 N 0.014577 6 N 0.014577 Electronic spatial extent (au): = 246.6706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.7978 Tot= 3.7978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5481 YY= -18.1635 ZZ= -25.7107 XY= -3.2938 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4073 YY= 4.9773 ZZ= -2.5700 XY= -3.2938 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -14.5123 XYY= -0.0000 XXY= -0.0000 XXZ= 0.8092 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1465 XYZ= 3.3966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6551 YYYY= -114.0491 ZZZZ= -126.4285 XXXY= 1.7290 XXXZ= -0.0000 YYYX= -7.0811 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -32.5895 XXZZ= -26.6165 YYZZ= -44.5149 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.0295 N-N= 1.236609442135D+02 E-N=-7.757629479289D+02 KE= 2.245410594224D+02 Symmetry A KE= 1.583865405486D+02 Symmetry B KE= 6.615451887384D+01 B after Tr= -0.000000 -0.000000 0.039023 Rot= 0.999892 0.000000 0.000000 -0.014725 Ang= -1.69 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=1.21556972 B2=1.38563702 B3=1.00931579 B4=1.00907827 B5=1.38563702 B6=1.00907827 B7=1.00931579 A1=122.87603973 A2=117.92212157 A3=113.08548268 A4=122.87603973 A5=113.08548268 A6=117.92212157 D1=-150.70520684 D2=-13.25126433 D3=180. D4=-13.25126433 D5=-150.70520684 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C1H4N2O1\ESSELMAN\08-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH4ON2 C2\\0,1\C,0.,0.,-0.0 177262825\O,0.,0.,1.1978434415\N,1.1619939496,-0.063413792,-0.76988232 36\H,1.1605607345,0.3736822591,-1.6796423723\H,1.9951345924,0.10421591 28,-0.2258088882\N,-1.1619939496,0.063413792,-0.7698823236\H,-1.995134 5924,-0.1042159128,-0.2258088882\H,-1.1605607345,-0.3736822591,-1.6796 423723\\Version=ES64L-G16RevC.01\State=1-A\HF=-225.3537754\RMSD=8.117e -09\RMSF=3.552e-05\Dipole=0.,0.,-1.4941776\Quadrupole=3.9506839,-2.039 9783,-1.9107056,2.1355954,0.,0.\PG=C02 [C2(C1O1),X(H4N2)]\\@ The archive entry for this job was punched. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 4 minutes 27.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:33:59 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-1704971/385494/Gau-13475.chk" --------- CH4ON2 C2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,-0.0177262825 O,0,0.,0.,1.1978434415 N,0,1.1619939496,-0.063413792,-0.7698823236 H,0,1.1605607345,0.3736822591,-1.6796423723 H,0,1.9951345924,0.1042159128,-0.2258088882 N,0,-1.1619939496,0.063413792,-0.7698823236 H,0,-1.9951345924,-0.1042159128,-0.2258088882 H,0,-1.1605607345,-0.3736822591,-1.6796423723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2156 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3856 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3856 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0093 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0091 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0091 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0093 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.876 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.876 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.2479 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9221 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 113.0855 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.5336 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 113.0855 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 117.9221 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 114.5336 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -150.7052 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -13.2513 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 29.2948 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 166.7487 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -13.2513 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -150.7052 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 166.7487 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 29.2948 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 -0.017726 2 8 0 0.000000 -0.000000 1.197843 3 7 0 1.161994 -0.063414 -0.769882 4 1 0 1.160561 0.373682 -1.679642 5 1 0 1.995135 0.104216 -0.225809 6 7 0 -1.161994 0.063414 -0.769882 7 1 0 -1.995135 -0.104216 -0.225809 8 1 0 -1.160561 -0.373682 -1.679642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215570 0.000000 3 N 1.385637 2.286087 0.000000 4 H 2.061190 3.125134 1.009316 0.000000 5 H 2.008662 2.453204 1.009078 1.697868 0.000000 6 N 1.385637 2.286087 2.327446 2.513601 3.203926 7 H 2.008662 2.453204 3.203926 3.507197 3.995709 8 H 2.061190 3.125134 2.513601 2.438475 3.507197 6 7 8 6 N 0.000000 7 H 1.009078 0.000000 8 H 1.009316 1.697868 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 0.142051 2 8 0 -0.000000 0.000000 1.357620 3 7 0 0.000000 1.163723 -0.610105 4 1 0 -0.436369 1.138474 -1.519865 5 1 0 -0.212780 1.986491 -0.066032 6 7 0 -0.000000 -1.163723 -0.610105 7 1 0 0.212780 -1.986491 -0.066032 8 1 0 0.436369 -1.138474 -1.519865 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2176064 10.3203830 5.4217058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 69 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6609442135 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= 7.31D-04 NBF= 69 63 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 69 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385494/Gau-13475.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=57820712. 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) = -225.353775356 A.U. after 1 cycles NFock= 1 Conv=0.57D-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 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=57824426. 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= 3.25D+01 2.61D+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= 1.28D+01 1.00D+00. 18 vectors produced by pass 2 Test12= 1.03D-14 5.56D-09 XBig12= 2.03D-01 8.86D-02. 18 vectors produced by pass 3 Test12= 1.03D-14 5.56D-09 XBig12= 2.00D-03 8.69D-03. 18 vectors produced by pass 4 Test12= 1.03D-14 5.56D-09 XBig12= 8.14D-06 5.63D-04. 17 vectors produced by pass 5 Test12= 1.03D-14 5.56D-09 XBig12= 1.77D-08 1.68D-05. 7 vectors produced by pass 6 Test12= 1.03D-14 5.56D-09 XBig12= 2.86D-11 1.05D-06. 3 vectors produced by pass 7 Test12= 1.03D-14 5.56D-09 XBig12= 3.17D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 34.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08887 -14.33730 -14.33728 -10.30330 -1.05596 Alpha occ. eigenvalues -- -0.93055 -0.89083 -0.62111 -0.55861 -0.54510 Alpha occ. eigenvalues -- -0.47700 -0.43526 -0.42670 -0.29209 -0.29170 Alpha occ. eigenvalues -- -0.27050 Alpha virt. eigenvalues -- -0.01312 0.01707 0.03305 0.04737 0.06780 Alpha virt. eigenvalues -- 0.07900 0.08158 0.11348 0.12543 0.13030 Alpha virt. eigenvalues -- 0.13598 0.14553 0.18840 0.19031 0.20629 Alpha virt. eigenvalues -- 0.22553 0.22795 0.26235 0.27822 0.27953 Alpha virt. eigenvalues -- 0.30270 0.30291 0.38195 0.42802 0.49409 Alpha virt. eigenvalues -- 0.53093 0.56875 0.59422 0.59820 0.63182 Alpha virt. eigenvalues -- 0.64030 0.64695 0.67457 0.68464 0.74020 Alpha virt. eigenvalues -- 0.76568 0.78767 0.79800 0.80634 0.86157 Alpha virt. eigenvalues -- 0.99399 1.02112 1.05249 1.09742 1.10993 Alpha virt. eigenvalues -- 1.11888 1.13551 1.22013 1.28786 1.30541 Alpha virt. eigenvalues -- 1.31894 1.33449 1.44676 1.45476 1.52068 Alpha virt. eigenvalues -- 1.56115 1.63624 1.64748 1.69286 1.75262 Alpha virt. eigenvalues -- 1.76252 1.85222 1.85728 1.91642 1.95318 Alpha virt. eigenvalues -- 1.97028 2.15381 2.18018 2.20234 2.21973 Alpha virt. eigenvalues -- 2.43423 2.49152 2.55592 2.57373 2.62346 Alpha virt. eigenvalues -- 2.64172 2.69592 2.75835 2.82009 2.89370 Alpha virt. eigenvalues -- 3.02973 3.31068 3.33802 3.40839 3.43906 Alpha virt. eigenvalues -- 3.46559 3.46784 3.78058 3.91343 3.95006 Alpha virt. eigenvalues -- 4.64217 4.76499 4.79934 4.88079 4.91365 Alpha virt. eigenvalues -- 4.93101 4.99109 4.99543 5.04502 5.06364 Alpha virt. eigenvalues -- 5.11187 5.15649 5.16729 5.36361 5.39347 Alpha virt. eigenvalues -- 5.52160 6.07023 6.84863 6.87366 7.08407 Alpha virt. eigenvalues -- 7.22905 7.28600 24.00375 35.56957 35.65467 Alpha virt. eigenvalues -- 50.02238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.348843 0.440888 0.407023 -0.023292 -0.027088 0.407023 2 O 0.440888 8.262267 -0.106977 0.003429 0.015038 -0.106977 3 N 0.407023 -0.106977 6.533079 0.354443 0.371587 -0.134335 4 H -0.023292 0.003429 0.354443 0.469409 -0.026327 0.007787 5 H -0.027088 0.015038 0.371587 -0.026327 0.416682 0.010225 6 N 0.407023 -0.106977 -0.134335 0.007787 0.010225 6.533079 7 H -0.027088 0.015038 0.010225 -0.000117 -0.000623 0.371587 8 H -0.023292 0.003429 0.007787 -0.002117 -0.000117 0.354443 7 8 1 C -0.027088 -0.023292 2 O 0.015038 0.003429 3 N 0.010225 0.007787 4 H -0.000117 -0.002117 5 H -0.000623 -0.000117 6 N 0.371587 0.354443 7 H 0.416682 -0.026327 8 H -0.026327 0.469409 Mulliken charges: 1 1 C 0.496984 2 O -0.526137 3 N -0.442832 4 H 0.216786 5 H 0.240622 6 N -0.442832 7 H 0.240622 8 H 0.216786 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.496984 2 O -0.526137 3 N 0.014577 6 N 0.014577 APT charges: 1 1 C 1.383609 2 O -0.841001 3 N -0.681310 4 H 0.195325 5 H 0.214682 6 N -0.681310 7 H 0.214682 8 H 0.195325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.383609 2 O -0.841001 3 N -0.271304 6 N -0.271304 Electronic spatial extent (au): = 246.6706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.7978 Tot= 3.7978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5481 YY= -18.1635 ZZ= -25.7107 XY= -3.2938 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4073 YY= 4.9773 ZZ= -2.5700 XY= -3.2938 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.5123 XYY= -0.0000 XXY= -0.0000 XXZ= 0.8092 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.1465 XYZ= 3.3966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6552 YYYY= -114.0491 ZZZZ= -126.4286 XXXY= 1.7290 XXXZ= -0.0000 YYYX= -7.0811 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -32.5895 XXZZ= -26.6165 YYZZ= -44.5149 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.0295 N-N= 1.236609442135D+02 E-N=-7.757629391026D+02 KE= 2.245410563033D+02 Symmetry A KE= 1.583865391588D+02 Symmetry B KE= 6.615451714456D+01 Exact polarizability: 25.350 -0.524 38.226 -0.000 0.000 39.827 Approx polarizability: 34.121 0.024 48.438 0.000 0.000 59.642 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 --- -0.0007 -0.0006 0.0000 8.1235 8.8355 9.4782 Low frequencies --- 366.5204 444.3359 475.9246 Diagonal vibrational polarizability: 26.9291584 22.5556395 24.5280482 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 366.5204 444.3354 475.9246 Red. masses -- 1.0483 1.2013 2.2907 Frc consts -- 0.0830 0.1397 0.3057 IR Inten -- 67.5603 124.1968 1.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.13 2 8 -0.00 -0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.14 3 7 0.01 0.02 0.03 -0.06 -0.01 0.04 -0.02 0.15 0.10 4 1 0.56 -0.01 -0.23 0.61 -0.06 -0.27 -0.03 0.50 0.09 5 1 -0.37 -0.02 -0.05 -0.14 0.08 -0.14 0.10 -0.03 0.42 6 7 -0.01 -0.02 0.03 -0.06 -0.01 -0.04 0.02 -0.15 0.10 7 1 0.37 0.02 -0.05 -0.14 0.08 0.14 -0.10 0.03 0.42 8 1 -0.56 0.01 -0.23 0.61 -0.06 0.27 0.03 -0.50 0.09 4 5 6 B A B Frequencies -- 538.5183 569.0122 579.7955 Red. masses -- 1.3317 1.3144 2.5571 Frc consts -- 0.2275 0.2507 0.5065 IR Inten -- 189.4914 76.0006 81.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.00 -0.00 0.00 -0.00 0.06 -0.11 0.00 2 8 0.00 0.08 0.00 0.00 -0.00 0.01 -0.01 0.23 0.00 3 7 -0.02 -0.05 0.05 -0.10 -0.05 0.01 0.01 -0.06 0.13 4 1 0.10 0.23 -0.01 0.32 0.13 -0.17 0.01 0.01 0.13 5 1 0.64 0.08 0.09 0.55 0.16 -0.08 -0.45 -0.32 0.35 6 7 -0.02 -0.05 -0.05 0.10 0.05 0.01 0.01 -0.06 -0.13 7 1 0.64 0.08 -0.09 -0.55 -0.16 -0.08 -0.45 -0.32 -0.35 8 1 0.10 0.23 0.01 -0.32 -0.13 -0.17 0.01 0.01 -0.13 7 8 9 B A B Frequencies -- 779.3556 945.0040 1047.0247 Red. masses -- 6.7042 3.9745 1.4700 Frc consts -- 2.3992 2.0912 0.9495 IR Inten -- 59.6020 10.2573 31.9455 Atom AN X Y Z X Y Z X Y Z 1 6 0.62 0.07 0.00 -0.00 -0.00 0.13 0.06 -0.08 -0.00 2 8 -0.20 -0.00 0.00 0.00 -0.00 0.18 -0.01 -0.02 -0.00 3 7 -0.17 -0.03 0.04 -0.02 0.27 -0.12 -0.03 0.03 -0.11 4 1 -0.13 -0.20 0.05 -0.01 0.14 -0.13 0.13 0.54 -0.19 5 1 0.41 0.15 -0.04 0.05 0.46 -0.37 -0.06 -0.23 0.28 6 7 -0.17 -0.03 -0.04 0.02 -0.27 -0.12 -0.03 0.03 0.11 7 1 0.41 0.15 0.04 -0.05 -0.46 -0.37 -0.06 -0.23 -0.28 8 1 -0.13 -0.20 -0.05 0.01 -0.14 -0.13 0.13 0.54 0.19 10 11 12 A B A Frequencies -- 1180.6969 1404.2868 1630.3223 Red. masses -- 1.5842 3.3298 1.1767 Frc consts -- 1.3012 3.8688 1.8427 IR Inten -- 4.8495 226.3646 0.5533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.42 0.00 0.00 0.00 0.06 2 8 -0.00 -0.00 0.14 0.00 -0.05 -0.00 -0.00 -0.00 -0.05 3 7 -0.00 -0.04 -0.10 0.01 -0.12 -0.01 0.01 -0.06 0.03 4 1 0.04 0.47 -0.13 0.04 0.02 -0.01 -0.11 0.51 0.06 5 1 -0.07 -0.34 0.34 -0.00 -0.43 0.46 -0.18 0.17 -0.39 6 7 0.00 0.04 -0.10 0.01 -0.12 0.01 -0.01 0.06 0.03 7 1 0.07 0.34 0.34 -0.00 -0.43 -0.46 0.18 -0.17 -0.39 8 1 -0.04 -0.47 -0.13 0.04 0.02 0.01 0.11 -0.51 0.06 13 14 15 B A B Frequencies -- 1630.9402 1778.1606 3562.4741 Red. masses -- 1.2126 6.4986 1.0462 Frc consts -- 1.9005 12.1063 7.8232 IR Inten -- 177.2644 464.5768 46.4607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.00 -0.00 -0.00 0.58 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.32 0.00 -0.00 0.00 3 7 0.01 -0.07 0.03 -0.02 0.03 -0.08 -0.02 0.03 -0.02 4 1 -0.11 0.50 0.07 0.13 -0.03 -0.14 0.22 0.02 0.49 5 1 -0.20 0.16 -0.40 0.11 -0.25 0.40 0.09 -0.38 -0.25 6 7 0.01 -0.07 -0.03 0.02 -0.03 -0.08 -0.02 0.03 0.02 7 1 -0.20 0.16 0.40 -0.11 0.25 0.40 0.09 -0.38 0.25 8 1 -0.11 0.50 -0.07 -0.13 0.03 -0.14 0.22 0.02 -0.49 16 17 18 A B A Frequencies -- 3567.7688 3674.5000 3675.0687 Red. masses -- 1.0473 1.1005 1.1007 Frc consts -- 7.8542 8.7547 8.7589 IR Inten -- 3.4341 34.7756 40.3793 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 -0.02 0.03 -0.02 -0.01 -0.03 -0.05 -0.01 -0.03 -0.05 4 1 0.22 0.02 0.48 0.20 0.01 0.41 0.20 0.01 0.42 5 1 0.09 -0.39 -0.26 -0.11 0.44 0.28 -0.11 0.43 0.28 6 7 0.02 -0.03 -0.02 -0.01 -0.03 0.05 0.01 0.03 -0.05 7 1 -0.09 0.39 -0.26 -0.11 0.44 -0.28 0.11 -0.43 0.28 8 1 -0.22 -0.02 0.48 0.20 0.01 -0.41 -0.20 -0.01 0.42 ------------------- - 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 -- 160.884697 174.871533 332.873322 X -0.038510 -0.000000 0.999258 Y 0.999258 0.000000 0.038510 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.53836 0.49530 0.26020 Rotational constants (GHZ): 11.21761 10.32038 5.42171 Zero-point vibrational energy 166578.3 (Joules/Mol) 39.81316 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 527.34 639.30 684.75 774.81 818.68 (Kelvin) 834.20 1121.32 1359.65 1506.44 1698.76 2020.46 2345.67 2346.56 2558.38 5125.61 5133.22 5286.79 5287.60 Zero-point correction= 0.063446 (Hartree/Particle) Thermal correction to Energy= 0.067873 Thermal correction to Enthalpy= 0.068817 Thermal correction to Gibbs Free Energy= 0.037811 Sum of electronic and zero-point Energies= -225.290329 Sum of electronic and thermal Energies= -225.285902 Sum of electronic and thermal Enthalpies= -225.284958 Sum of electronic and thermal Free Energies= -225.315965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.591 15.417 65.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 22.375 Vibrational 40.814 9.455 4.687 Vibration 1 0.739 1.541 1.094 Vibration 2 0.804 1.373 0.813 Vibration 3 0.833 1.303 0.721 Vibration 4 0.894 1.165 0.568 Vibration 5 0.925 1.098 0.506 Vibration 6 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.405836D-17 -17.391649 -40.045752 Total V=0 0.618871D+12 11.791600 27.151162 Vib (Bot) 0.128158D-28 -28.892253 -66.526871 Vib (Bot) 1 0.497898D+00 -0.302859 -0.697360 Vib (Bot) 2 0.387709D+00 -0.411494 -0.947500 Vib (Bot) 3 0.352639D+00 -0.452669 -1.042309 Vib (Bot) 4 0.294617D+00 -0.530742 -1.222079 Vib (Bot) 5 0.270742D+00 -0.567445 -1.306591 Vib (Bot) 6 0.262874D+00 -0.580253 -1.336081 Vib (V=0) 0.195432D+01 0.290996 0.670042 Vib (V=0) 1 0.120562D+01 0.081211 0.186996 Vib (V=0) 2 0.113271D+01 0.054118 0.124610 Vib (V=0) 3 0.111185D+01 0.046044 0.106021 Vib (V=0) 4 0.108034D+01 0.033562 0.077279 Vib (V=0) 5 0.106860D+01 0.028813 0.066345 Vib (V=0) 6 0.106489D+01 0.027305 0.062873 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262032 16.721447 Rotational 0.173210D+05 4.238572 9.759673 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000049335 2 8 -0.000000000 0.000000000 0.000026350 3 7 0.000014771 0.000024197 -0.000056730 4 1 -0.000012613 -0.000020016 0.000076293 5 1 -0.000054848 -0.000007945 -0.000008070 6 7 -0.000014771 -0.000024197 -0.000056730 7 1 0.000054848 0.000007945 -0.000008070 8 1 0.000012613 0.000020016 0.000076293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076293 RMS 0.000035477 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077447 RMS 0.000033844 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 --- 0.00730 0.00912 0.01535 0.01763 0.05947 Eigenvalues --- 0.12209 0.12492 0.12766 0.13052 0.25091 Eigenvalues --- 0.25669 0.38717 0.44544 0.46580 0.46689 Eigenvalues --- 0.47128 0.47464 0.82092 Angle between quadratic step and forces= 73.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074797 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 5.97D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29709 0.00003 0.00000 0.00003 0.00003 2.29713 R2 2.61847 -0.00005 0.00000 -0.00002 -0.00002 2.61845 R3 2.61847 -0.00005 0.00000 -0.00002 -0.00002 2.61845 R4 1.90733 -0.00008 0.00000 -0.00014 -0.00014 1.90719 R5 1.90688 -0.00005 0.00000 -0.00008 -0.00008 1.90680 R6 1.90688 -0.00005 0.00000 -0.00008 -0.00008 1.90680 R7 1.90733 -0.00008 0.00000 -0.00014 -0.00014 1.90719 A1 2.14459 0.00001 0.00000 0.00006 0.00006 2.14466 A2 2.14459 0.00001 0.00000 0.00006 0.00006 2.14466 A3 1.99400 -0.00002 0.00000 -0.00013 -0.00013 1.99387 A4 2.05813 -0.00002 0.00000 -0.00043 -0.00043 2.05770 A5 1.97371 -0.00003 0.00000 -0.00038 -0.00038 1.97333 A6 1.99899 0.00002 0.00000 -0.00008 -0.00008 1.99891 A7 1.97371 -0.00003 0.00000 -0.00038 -0.00038 1.97333 A8 2.05813 -0.00002 0.00000 -0.00043 -0.00043 2.05770 A9 1.99899 0.00002 0.00000 -0.00008 -0.00008 1.99891 D1 -2.63030 0.00002 0.00000 0.00151 0.00151 -2.62879 D2 -0.23128 -0.00000 0.00000 0.00038 0.00038 -0.23090 D3 0.51129 0.00002 0.00000 0.00151 0.00151 0.51280 D4 2.91031 -0.00000 0.00000 0.00038 0.00038 2.91069 D5 -0.23128 -0.00000 0.00000 0.00038 0.00038 -0.23090 D6 -2.63030 0.00002 0.00000 0.00151 0.00151 -2.62879 D7 2.91031 -0.00000 0.00000 0.00038 0.00038 2.91069 D8 0.51129 0.00002 0.00000 0.00151 0.00151 0.51280 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-7.644463D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2156 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3856 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3856 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0092 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.009 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.009 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0092 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.8797 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.8797 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.2405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.8977 -DE/DX = 0.0 ! ! A5 A(1,3,5) 113.0635 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.5289 -DE/DX = 0.0 ! ! A7 A(1,6,7) 113.0635 -DE/DX = 0.0 ! ! A8 A(1,6,8) 117.8977 -DE/DX = 0.0 ! ! A9 A(7,6,8) 114.5289 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -150.6188 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -13.2296 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 29.3812 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 166.7704 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -13.2296 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -150.6188 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 166.7704 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 29.3812 -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 0.149418D+01 0.379781D+01 0.126681D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.149418D+01 -0.379781D+01 -0.126681D+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 0.344677D+02 0.510758D+01 0.568295D+01 aniso 0.137761D+02 0.204140D+01 0.227137D+01 xx 0.382449D+02 0.566730D+01 0.630573D+01 yx -0.179813D+00 -0.266456D-01 -0.296472D-01 yy 0.253315D+02 0.375374D+01 0.417660D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.398267D+02 0.590171D+01 0.656653D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.03349782 8 -0.00000000 -0.00000000 -2.26359604 7 2.19585032 0.11983470 1.45486674 1 2.19314194 -0.70615713 3.17406407 1 3.77025796 -0.19693953 0.42671696 7 -2.19585032 -0.11983470 1.45486674 1 -3.77025796 0.19693953 0.42671696 1 -2.19314194 0.70615713 3.17406407 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.149418D+01 0.379781D+01 0.126681D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.149418D+01 0.379781D+01 0.126681D+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 0.344677D+02 0.510758D+01 0.568295D+01 aniso 0.137761D+02 0.204140D+01 0.227137D+01 xx 0.382449D+02 0.566730D+01 0.630573D+01 yx 0.179813D+00 0.266456D-01 0.296472D-01 yy 0.253315D+02 0.375374D+01 0.417660D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.398267D+02 0.590171D+01 0.656653D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 C2\\0,1\C,0.,0.,-0.0177262825\O,0.,0.,1.19784344 15\N,1.1619939496,-0.063413792,-0.7698823236\H,1.1605607345,0.37368225 91,-1.6796423723\H,1.9951345924,0.1042159128,-0.2258088882\N,-1.161993 9496,0.063413792,-0.7698823236\H,-1.9951345924,-0.1042159128,-0.225808 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LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:34:12 2026.