Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395537/Gau-441870.inp" -scrdir="/scratch/webmo-1704971/395537/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 441871. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-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; ------------------ CHON fulminic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 1.18551 -0.01464 0. O 2.6654 -0.03291 0. H -1.08992 0.01346 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1856 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(2,3) 1.48 estimate D2E/DX2 ! ! A1 L(2,1,4,-3,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,4,-2,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 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 7 0 1.185510 -0.014636 0.000000 3 8 0 2.665397 -0.032906 0.000000 4 1 0 -1.089917 0.013456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.185600 0.000000 3 O 2.665600 1.480000 0.000000 4 H 1.090000 2.275600 3.755600 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.297000 2 7 0 0.000000 0.000000 -0.111400 3 8 0 -0.000000 -0.000000 1.368600 4 1 0 0.000000 0.000000 -2.387000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0355081 9.0355081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.9660176099 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 3.50D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. 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) = -168.580548501 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.16820 -14.47286 -10.29206 -1.03017 -0.91121 Alpha occ. eigenvalues -- -0.64026 -0.51876 -0.44723 -0.44723 -0.28596 Alpha occ. eigenvalues -- -0.28596 Alpha virt. eigenvalues -- -0.05051 -0.05051 -0.03361 0.00389 0.01341 Alpha virt. eigenvalues -- 0.05809 0.05809 0.10677 0.14269 0.16611 Alpha virt. eigenvalues -- 0.16611 0.21150 0.23136 0.25078 0.25078 Alpha virt. eigenvalues -- 0.35043 0.41493 0.49760 0.49760 0.58307 Alpha virt. eigenvalues -- 0.58307 0.62120 0.75276 0.75391 0.75391 Alpha virt. eigenvalues -- 0.76473 0.80068 0.80068 1.04125 1.05945 Alpha virt. eigenvalues -- 1.05945 1.08312 1.10375 1.10375 1.17087 Alpha virt. eigenvalues -- 1.32285 1.32285 1.51761 1.56060 1.56060 Alpha virt. eigenvalues -- 1.69055 1.87357 1.87357 2.12378 2.12378 Alpha virt. eigenvalues -- 2.16384 2.45238 2.64826 2.71397 2.71397 Alpha virt. eigenvalues -- 2.80576 3.17089 3.17089 3.27712 3.27712 Alpha virt. eigenvalues -- 3.55049 3.78092 3.87578 3.87578 4.67542 Alpha virt. eigenvalues -- 4.67542 4.72948 4.94197 4.94197 5.13541 Alpha virt. eigenvalues -- 5.13541 5.34043 5.94873 6.72142 6.72142 Alpha virt. eigenvalues -- 6.89836 6.89836 7.25750 24.10540 35.49129 Alpha virt. eigenvalues -- 49.89057 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.271148 0.503150 -0.084798 0.401599 2 N 0.503150 6.106212 0.300151 -0.017796 3 O -0.084798 0.300151 8.026504 0.000236 4 H 0.401599 -0.017796 0.000236 0.391051 Mulliken charges: 1 1 C -0.091100 2 N 0.108283 3 O -0.242093 4 H 0.224910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133810 2 N 0.108283 3 O -0.242093 Electronic spatial extent (au): = 145.3798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.9300 Tot= 4.9300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4999 YY= -17.4999 ZZ= -12.3024 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7325 YY= -1.7325 ZZ= 3.4650 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -17.2118 XYY= -0.0000 XXY= -0.0000 XXZ= 0.6435 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.6435 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0477 YYYY= -17.0477 ZZZZ= -104.5803 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.6826 XXZZ= -30.0522 YYZZ= -30.0522 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.396601760990D+01 E-N=-5.032868790571D+02 KE= 1.674295238221D+02 Symmetry A1 KE= 1.522050561966D+02 Symmetry A2 KE= 8.577993729768D-36 Symmetry B1 KE= 7.612233812772D+00 Symmetry B2 KE= 7.612233812772D+00 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 0.072041152 -0.000889397 0.000000000 2 7 0.037485247 -0.000462781 -0.000000000 3 8 -0.126753938 0.001564863 -0.000000000 4 1 0.017227538 -0.000212686 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.126753938 RMS 0.043743494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126763597 RMS 0.058962405 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.12405 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34570 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00237 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.34570 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-4.83287172D-02 EMin= 2.34830162D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.08954707 RMS(Int)= 0.03380653 Iteration 2 RMS(Cart)= 0.02927732 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.92D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24046 -0.08928 0.00000 -0.06851 -0.06851 2.17195 R2 2.05980 -0.01723 0.00000 -0.03910 -0.03910 2.02070 R3 2.79679 -0.12676 0.00000 -0.28944 -0.28944 2.50735 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.126764 0.000450 NO RMS Force 0.058962 0.000300 NO Maximum Displacement 0.261093 0.001800 NO RMS Displacement 0.117619 0.001200 NO Predicted change in Energy=-2.609601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051243 -0.000633 -0.000000 2 7 0 1.200501 -0.014821 -0.000000 3 8 0 2.527233 -0.031200 0.000000 4 1 0 -1.017986 0.012568 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.149346 0.000000 3 O 2.476179 1.326833 0.000000 4 H 1.069310 2.218656 3.545489 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -1.217525 2 7 0 -0.000000 0.000000 -0.068179 3 8 0 0.000000 -0.000000 1.258654 4 1 0 -0.000000 0.000000 -2.286835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.4537414 10.4537414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.7626265692 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.99D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395537/Gau-441871.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) 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=22031118. 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) = -168.618780782 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0050 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 -0.005022990 0.000062012 0.000000000 2 7 0.100617830 -0.001242195 -0.000000000 3 8 -0.100380805 0.001239269 0.000000000 4 1 0.004785966 -0.000059086 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.100617830 RMS 0.041080689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100388455 RMS 0.037986477 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.82D-02 DEPred=-2.61D-02 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.47D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.51564 R2 0.04800 0.35366 R3 -0.05597 -0.01615 0.10655 A1 0.00000 0.00000 0.00000 0.00235 A2 -0.00000 -0.00000 -0.00000 -0.00000 0.00237 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00237 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.10352 Eigenvalues --- 0.35245 1.51989 RFO step: Lambda=-7.08347951D-03 EMin= 2.34830162D-03 Quartic linear search produced a step of 0.72478. Iteration 1 RMS(Cart)= 0.06710967 RMS(Int)= 0.06218649 Iteration 2 RMS(Cart)= 0.05385508 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17195 0.00024 -0.04965 0.04584 -0.00381 2.16814 R2 2.02070 -0.00479 -0.02834 0.02146 -0.00687 2.01383 R3 2.50735 -0.10039 -0.20978 -0.15475 -0.36453 2.14282 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.100388 0.000450 NO RMS Force 0.037986 0.000300 NO Maximum Displacement 0.277001 0.001800 NO RMS Displacement 0.120937 0.001200 NO Predicted change in Energy=-2.964469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099563 -0.001229 0.000000 2 7 0 1.246804 -0.015393 -0.000000 3 8 0 2.380650 -0.029391 -0.000000 4 1 0 -0.966028 0.011926 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.147329 0.000000 3 O 2.281261 1.133932 0.000000 4 H 1.065672 2.213001 3.346933 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.146169 2 7 0 -0.000000 -0.000000 0.001160 3 8 0 -0.000000 -0.000000 1.135092 4 1 0 0.000000 0.000000 -2.211841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.2688718 12.2688718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 62.5577754781 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.65D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395537/Gau-441871.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) 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=22031118. 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) = -168.624722005 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0016 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 -0.032367400 0.000399597 0.000000000 2 7 -0.097150493 0.001199389 0.000000000 3 8 0.125080652 -0.001544205 -0.000000000 4 1 0.004437242 -0.000054781 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.125080652 RMS 0.046685750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125090183 RMS 0.048473054 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.94D-03 DEPred=-2.96D-02 R= 2.00D-01 Trust test= 2.00D-01 RLast= 3.65D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.51032 R2 0.04476 0.35290 R3 0.05934 -0.00617 0.61804 A1 0.00000 0.00000 -0.00000 0.00235 A2 -0.00000 -0.00000 0.00000 0.00000 0.00237 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A4 0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00237 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.35090 Eigenvalues --- 0.61443 1.51594 RFO step: Lambda=-2.95398494D-04 EMin= 2.34830162D-03 Quartic linear search produced a step of -0.37080. Iteration 1 RMS(Cart)= 0.04534651 RMS(Int)= 0.00000002 SLEqS3 Cycle: 121 Max:0.210724E-07 RMS:0.107736E-07 Conv:0.531686E-13 SLEqS3 Cycle: 121 Max:0.311982E-07 RMS:0.162316E-07 Conv:0.531686E-13 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.10D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16814 0.02793 0.00141 0.01196 0.01337 2.18151 R2 2.01383 -0.00444 0.00255 -0.01669 -0.01414 1.99969 R3 2.14282 0.12509 0.13517 -0.00144 0.13373 2.27655 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.125090 0.000450 NO RMS Force 0.048473 0.000300 NO Maximum Displacement 0.103437 0.001800 NO RMS Displacement 0.045347 0.001200 NO Predicted change in Energy=-1.135838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076465 -0.000944 0.000000 2 7 0 1.230781 -0.015195 0.000000 3 8 0 2.435386 -0.030066 -0.000000 4 1 0 -0.981643 0.012119 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.154404 0.000000 3 O 2.359101 1.204697 0.000000 4 H 1.058189 2.212593 3.417290 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.177066 2 7 0 0.000000 0.000000 -0.022662 3 8 0 -0.000000 -0.000000 1.182035 4 1 0 0.000000 0.000000 -2.235255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5112841 11.5112841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5318812033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395537/Gau-441871.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) 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=22031118. 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) = -168.632537657 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 0.000927527 -0.000011451 0.000000000 2 7 0.001908933 -0.000023567 0.000000000 3 8 -0.000419034 0.000005173 -0.000000000 4 1 -0.002417425 0.000029845 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417425 RMS 0.000936548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417610 RMS 0.001085001 Search for a local minimum. Step number 4 out of a maximum of 20 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= -7.82D-03 DEPred=-1.14D-02 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0541D-01 Trust test= 6.88D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.46967 R2 0.06399 0.35713 R3 0.05757 -0.01990 0.93069 A1 0.00000 0.00000 -0.00000 0.00235 A2 0.00000 -0.00000 0.00000 0.00000 0.00237 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00237 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.35253 Eigenvalues --- 0.92583 1.47913 RFO step: Lambda=-1.71016083D-05 EMin= 2.34830162D-03 Quartic linear search produced a step of -0.00539. Iteration 1 RMS(Cart)= 0.00229018 RMS(Int)= 0.00000001 SLEqS3 Cycle: 121 Max:0.230514E-07 RMS:0.869277E-08 Conv:0.257290E-13 SLEqS3 Cycle: 121 Max:0.253965E-07 RMS:0.952106E-08 Conv:0.257290E-13 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18151 0.00149 -0.00007 0.00081 0.00073 2.18224 R2 1.99969 0.00242 0.00008 0.00658 0.00666 2.00634 R3 2.27655 -0.00042 -0.00072 0.00019 -0.00053 2.27602 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.005227 0.001800 NO RMS Displacement 0.002290 0.001200 NO Predicted change in Energy=-8.609353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077222 -0.000953 -0.000000 2 7 0 1.231926 -0.015209 -0.000000 3 8 0 2.436251 -0.030077 0.000000 4 1 0 -0.984409 0.012153 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.154792 0.000000 3 O 2.359208 1.204417 0.000000 4 H 1.061712 2.216504 3.420920 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.177068 2 7 0 0.000000 0.000000 -0.022276 3 8 0 -0.000000 -0.000000 1.182140 4 1 0 0.000000 0.000000 -2.238780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5062173 11.5062173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5164281057 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395537/Gau-441871.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. 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) = -168.632545399 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.001027970 0.000012691 0.000000000 2 7 0.000718241 -0.000008867 -0.000000000 3 8 -0.000047914 0.000000592 0.000000000 4 1 0.000357643 -0.000004415 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027970 RMS 0.000376725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670379 RMS 0.000287758 Search for a local minimum. Step number 5 out of a maximum of 20 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= -7.74D-06 DEPred=-8.61D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-03 DXNew= 8.4853D-01 2.0155D-02 Trust test= 8.99D-01 RLast= 6.72D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.34758 R2 -0.01817 0.41951 R3 0.09037 0.00768 0.92104 A1 -0.00000 -0.00000 -0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00237 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.00235 A4 -0.00000 0.00237 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.41897 Eigenvalues --- 0.90294 1.36622 RFO step: Lambda=-4.51664210D-07 EMin= 2.34830162D-03 Quartic linear search produced a step of -0.09754. Iteration 1 RMS(Cart)= 0.00022485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.65D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18224 0.00067 -0.00007 0.00056 0.00049 2.18273 R2 2.00634 -0.00036 -0.00065 -0.00019 -0.00084 2.00551 R3 2.27602 -0.00005 0.00005 -0.00014 -0.00009 2.27592 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.156827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076994 -0.000951 -0.000000 2 7 0 1.231958 -0.015209 -0.000000 3 8 0 2.436233 -0.030077 0.000000 4 1 0 -0.984195 0.012151 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359419 1.204367 0.000000 4 H 1.061270 2.216322 3.420689 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 -0.000000 -0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048917 11.5048917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5135966507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395537/Gau-441871.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. 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) = -168.632545735 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 -0.000068234 0.000000842 0.000000000 2 7 0.000078918 -0.000000974 0.000000000 3 8 -0.000019259 0.000000238 -0.000000000 4 1 0.000008575 -0.000000106 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078918 RMS 0.000030728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059664 RMS 0.000023917 Search for a local minimum. Step number 6 out of a maximum of 20 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 6 DE= -3.36D-07 DEPred=-3.16D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.74D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.30477 R2 -0.02036 0.42245 R3 0.08102 0.01329 0.92441 A1 0.00000 -0.00000 -0.00000 0.00235 A2 0.00000 -0.00000 0.00000 0.00000 0.00237 A3 -0.00000 -0.00000 0.00000 0.00000 0.00000 A4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.00235 A4 -0.00000 0.00237 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00237 0.00237 0.42152 Eigenvalues --- 0.90847 1.32164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.28582690D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04300 -0.04300 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18273 0.00006 0.00002 0.00003 0.00005 2.18278 R2 2.00551 -0.00001 -0.00004 0.00002 -0.00002 2.00549 R3 2.27592 -0.00002 -0.00000 -0.00002 -0.00003 2.27590 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.711201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0613 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2044 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076994 -0.000951 -0.000000 2 7 0 1.231958 -0.015209 -0.000000 3 8 0 2.436233 -0.030077 0.000000 4 1 0 -0.984195 0.012151 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359419 1.204367 0.000000 4 H 1.061270 2.216322 3.420689 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 -0.000000 -0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048917 11.5048917 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.17316 -14.48073 -10.24257 -1.17323 -0.93441 Alpha occ. eigenvalues -- -0.61113 -0.54114 -0.50337 -0.50337 -0.28703 Alpha occ. eigenvalues -- -0.28703 Alpha virt. eigenvalues -- -0.01185 -0.01185 0.00045 0.02077 0.07404 Alpha virt. eigenvalues -- 0.07404 0.07695 0.15000 0.15703 0.15703 Alpha virt. eigenvalues -- 0.17780 0.22786 0.25566 0.25566 0.25650 Alpha virt. eigenvalues -- 0.39093 0.44288 0.52016 0.52016 0.59702 Alpha virt. eigenvalues -- 0.59702 0.62511 0.77264 0.78745 0.78745 Alpha virt. eigenvalues -- 0.81386 0.81386 0.83361 1.02575 1.02575 Alpha virt. eigenvalues -- 1.04067 1.05753 1.07932 1.07932 1.25629 Alpha virt. eigenvalues -- 1.42297 1.42297 1.50306 1.60403 1.60403 Alpha virt. eigenvalues -- 1.74995 2.02183 2.02183 2.25369 2.25369 Alpha virt. eigenvalues -- 2.46292 2.52034 2.67800 2.75174 2.75174 Alpha virt. eigenvalues -- 3.01756 3.20313 3.20313 3.45409 3.45409 Alpha virt. eigenvalues -- 3.67346 3.88424 3.89424 3.89424 4.66824 Alpha virt. eigenvalues -- 4.66824 4.70082 5.01789 5.01789 5.13151 Alpha virt. eigenvalues -- 5.13151 5.57952 6.07818 6.71109 6.71109 Alpha virt. eigenvalues -- 6.97354 6.97354 7.23648 24.24728 35.70391 Alpha virt. eigenvalues -- 50.07155 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.189623 0.755548 -0.150129 0.414862 2 N 0.755548 5.617642 0.388403 -0.020061 3 O -0.150129 0.388403 8.003938 0.001599 4 H 0.414862 -0.020061 0.001599 0.408352 Mulliken charges: 1 1 C -0.209904 2 N 0.258468 3 O -0.243812 4 H 0.195247 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014656 2 N 0.258468 3 O -0.243812 Electronic spatial extent (au): = 123.3067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2972 Tot= 3.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9599 YY= -16.9599 ZZ= -14.2047 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9184 YY= -0.9184 ZZ= 1.8368 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -11.2093 XYY= -0.0000 XXY= 0.0000 XXZ= 1.8631 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3187 YYYY= -16.3187 ZZZZ= -94.6743 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.4396 XXZZ= -25.1864 YYZZ= -25.1864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 6.051359665072D+01 E-N=-5.165261705241D+02 KE= 1.680449475390D+02 Symmetry A1 KE= 1.528147324114D+02 Symmetry A2 KE= 7.539004297930D-36 Symmetry B1 KE= 7.615107563815D+00 Symmetry B2 KE= 7.615107563816D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON fulminic acid\\0,1\C,0 .0769937066,-0.0009505399,0.\N,1.2319578925,-0.0152093549,0.\O,2.43623 33816,-0.0300769513,0.\H,-0.9841953807,0.0121505579,0.\\Version=ES64L- G16RevC.01\State=1-SG\HF=-168.6325457\RMSD=6.644e-09\RMSF=3.073e-05\Di pole=-1.2971142,0.0160138,0.\Quadrupole=1.3653115,-0.6824997,-0.682811 8,-0.0252855,0.,0.\PG=C*V [C*(H1C1N1O1)]\\@ The archive entry for this job was punched. MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 2 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:47:25 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-1704971/395537/Gau-441871.chk" ------------------ CHON fulminic acid ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0769937066,-0.0009505399,0. N,0,1.2319578925,-0.0152093549,0. O,0,2.4362333816,-0.0300769513,0. H,0,-0.9841953807,0.0121505579,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0613 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2044 calculate D2E/DX2 analytically ! ! A1 L(2,1,4,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076994 -0.000951 -0.000000 2 7 0 1.231958 -0.015209 -0.000000 3 8 0 2.436233 -0.030077 0.000000 4 1 0 -0.984195 0.012151 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 N 1.155052 0.000000 3 O 2.359419 1.204367 0.000000 4 H 1.061270 2.216322 3.420689 0.000000 Stoichiometry CHNO Framework group C*V[C*(HCNO)] Deg. of freedom 3 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.177248 2 7 0 0.000000 0.000000 -0.022196 3 8 0 -0.000000 -0.000000 1.182172 4 1 0 0.000000 0.000000 -2.238518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5048917 11.5048917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5135966507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.82D-04 NBF= 43 6 19 19 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 43 6 19 19 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395537/Gau-441871.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=22031118. 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) = -168.632545735 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.23571468D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=21978910. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 7.50D+01 5.65D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 5.51D+01 2.30D+00. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 7.16D-01 1.92D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 2.37D-03 1.45D-02. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 8.94D-06 6.76D-04. 10 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 1.45D-08 3.13D-05. 5 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 1.34D-11 7.47D-07. 2 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 8.52D-15 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 77 with 12 vectors. Isotropic polarizability for W= 0.000000 23.64 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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.17316 -14.48073 -10.24257 -1.17323 -0.93441 Alpha occ. eigenvalues -- -0.61113 -0.54114 -0.50337 -0.50337 -0.28703 Alpha occ. eigenvalues -- -0.28703 Alpha virt. eigenvalues -- -0.01185 -0.01185 0.00045 0.02077 0.07404 Alpha virt. eigenvalues -- 0.07404 0.07695 0.15000 0.15703 0.15703 Alpha virt. eigenvalues -- 0.17780 0.22786 0.25566 0.25566 0.25650 Alpha virt. eigenvalues -- 0.39093 0.44288 0.52016 0.52016 0.59702 Alpha virt. eigenvalues -- 0.59702 0.62511 0.77264 0.78745 0.78745 Alpha virt. eigenvalues -- 0.81386 0.81386 0.83361 1.02575 1.02575 Alpha virt. eigenvalues -- 1.04067 1.05753 1.07932 1.07932 1.25629 Alpha virt. eigenvalues -- 1.42297 1.42297 1.50306 1.60403 1.60403 Alpha virt. eigenvalues -- 1.74995 2.02183 2.02183 2.25369 2.25369 Alpha virt. eigenvalues -- 2.46292 2.52034 2.67800 2.75174 2.75174 Alpha virt. eigenvalues -- 3.01756 3.20313 3.20313 3.45409 3.45409 Alpha virt. eigenvalues -- 3.67346 3.88424 3.89424 3.89424 4.66824 Alpha virt. eigenvalues -- 4.66824 4.70082 5.01789 5.01789 5.13151 Alpha virt. eigenvalues -- 5.13151 5.57952 6.07818 6.71109 6.71109 Alpha virt. eigenvalues -- 6.97354 6.97354 7.23648 24.24728 35.70391 Alpha virt. eigenvalues -- 50.07154 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.189622 0.755548 -0.150129 0.414862 2 N 0.755548 5.617642 0.388403 -0.020061 3 O -0.150129 0.388403 8.003939 0.001599 4 H 0.414862 -0.020061 0.001599 0.408352 Mulliken charges: 1 1 C -0.209903 2 N 0.258468 3 O -0.243812 4 H 0.195247 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014656 2 N 0.258468 3 O -0.243812 APT charges: 1 1 C -0.516925 2 N 0.914136 3 O -0.715959 4 H 0.318748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.198177 2 N 0.914136 3 O -0.715959 Electronic spatial extent (au): = 123.3066 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.2972 Tot= 3.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9599 YY= -16.9599 ZZ= -14.2047 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9184 YY= -0.9184 ZZ= 1.8368 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -11.2093 XYY= -0.0000 XXY= -0.0000 XXZ= 1.8631 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.8631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3187 YYYY= -16.3187 ZZZZ= -94.6743 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.4396 XXZZ= -25.1864 YYZZ= -25.1864 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.051359665072D+01 E-N=-5.165261722658D+02 KE= 1.680449482553D+02 Symmetry A1 KE= 1.528147325329D+02 Symmetry A2 KE= 7.730238059216D-36 Symmetry B1 KE= 7.615107861228D+00 Symmetry B2 KE= 7.615107861228D+00 Exact polarizability: 13.966 0.000 13.966 0.000 0.000 42.998 Approx polarizability: 18.095 0.000 18.095 0.000 0.000 93.119 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2006 -3.2006 -0.0008 -0.0007 0.0010 237.6612 Low frequencies --- 237.6612 555.6861 555.6861 Diagonal vibrational polarizability: 38.4620870 38.4620870 5.0213969 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 PI PI PI Frequencies -- 237.6611 237.6611 555.6861 Red. masses -- 1.3654 1.3654 4.9726 Frc consts -- 0.0454 0.0454 0.9047 IR Inten -- 80.4491 80.4491 1.5165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.00 0.00 0.00 -0.16 0.00 -0.18 -0.00 0.00 2 7 0.07 0.00 -0.00 -0.00 0.07 0.00 0.47 0.00 0.00 3 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.22 -0.00 -0.00 4 1 0.98 0.00 0.00 -0.00 0.98 0.00 -0.84 -0.00 -0.00 4 5 6 PI SG SG Frequencies -- 555.6861 1275.2776 2306.6512 Red. masses -- 4.9726 9.4965 6.3168 Frc consts -- 0.9047 9.0997 19.8020 IR Inten -- 1.5165 141.6862 410.2632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 -0.00 -0.00 -0.49 -0.00 0.00 -0.38 2 7 -0.00 0.47 0.00 0.00 0.00 -0.21 -0.00 -0.00 0.52 3 8 0.00 -0.22 -0.00 -0.00 -0.00 0.59 0.00 0.00 -0.12 4 1 0.00 -0.84 -0.00 -0.00 0.00 -0.60 0.00 -0.00 -0.76 7 SG Frequencies -- 3489.7479 Red. masses -- 1.1725 Frc consts -- 8.4130 IR Inten -- 272.3489 Atom AN X Y Z 1 6 0.00 0.00 -0.12 2 7 0.00 -0.00 0.03 3 8 -0.00 -0.00 -0.00 4 1 -0.00 -0.00 0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 156.867292 156.867292 X 0.000000 0.018118 0.999836 Y 0.000000 0.999836 -0.018118 Z 1.000000 -0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.55215 Rotational constant (GHZ): 11.504892 Zero-point vibrational energy 51788.6 (Joules/Mol) 12.37776 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 341.94 341.94 799.51 799.51 1834.84 (Kelvin) 3318.76 5020.97 Zero-point correction= 0.019725 (Hartree/Particle) Thermal correction to Energy= 0.023478 Thermal correction to Enthalpy= 0.024423 Thermal correction to Gibbs Free Energy= -0.002389 Sum of electronic and zero-point Energies= -168.612821 Sum of electronic and thermal Energies= -168.609067 Sum of electronic and thermal Enthalpies= -168.608123 Sum of electronic and thermal Free Energies= -168.634934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.733 10.953 56.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.592 1.987 14.490 Vibrational 13.252 5.985 4.736 Vibration 1 0.656 1.783 1.820 Vibration 2 0.656 1.783 1.820 Vibration 3 0.911 1.127 0.533 Vibration 4 0.911 1.127 0.533 Q Log10(Q) Ln(Q) Total Bot 0.125499D+02 1.098640 2.529713 Total V=0 0.148458D+11 10.171604 23.420984 Vib (Bot) 0.209660D-08 -8.678484 -19.982948 Vib (Bot) 1 0.825918D+00 -0.083063 -0.191259 Vib (Bot) 2 0.825918D+00 -0.083063 -0.191259 Vib (Bot) 3 0.280868D+00 -0.551498 -1.269870 Vib (Bot) 4 0.280868D+00 -0.551498 -1.269870 Vib (V=0) 0.248016D+01 0.394480 0.908324 Vib (V=0) 1 0.146547D+01 0.165978 0.382179 Vib (V=0) 2 0.146547D+01 0.165978 0.382179 Vib (V=0) 3 0.107349D+01 0.030797 0.070912 Vib (V=0) 4 0.107349D+01 0.030797 0.070912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.539982D+03 2.732380 6.291536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068200 0.000000842 0.000000000 2 7 0.000078759 -0.000000972 0.000000000 3 8 -0.000019169 0.000000237 0.000000000 4 1 0.000008610 -0.000000106 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078759 RMS 0.000030683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059594 RMS 0.000023884 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. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.23740 R2 -0.00847 0.41423 R3 0.06390 -0.00668 0.70531 A1 -0.00000 -0.00000 0.00000 0.01288 A2 -0.00000 -0.00000 0.00000 -0.03213 0.15734 A3 0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A4 A3 0.01288 A4 -0.03212 0.15732 ITU= 0 Eigenvalues --- 0.00606 0.00606 0.16414 0.16416 0.41402 Eigenvalues --- 0.69786 1.24506 Angle between quadratic step and forces= 18.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18273 0.00006 0.00000 0.00005 0.00005 2.18278 R2 2.00551 -0.00001 0.00000 -0.00002 -0.00002 2.00549 R3 2.27592 -0.00002 0.00000 -0.00003 -0.00003 2.27589 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.872813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1551 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0613 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2044 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129721D+01 0.329719D+01 0.109982D+02 x -0.129712D+01 -0.329694D+01 -0.109974D+02 y 0.160138D-01 0.407029D-01 0.135770D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.236429D+02 0.350352D+01 0.389820D+01 aniso 0.290323D+02 0.430214D+01 0.478677D+01 xx 0.429934D+02 0.637096D+01 0.708865D+01 yx -0.358368D+00 -0.531047D-01 -0.590869D-01 yy 0.139700D+02 0.207013D+01 0.230333D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.139655D+02 0.206948D+01 0.230260D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.14550811 7 -0.00000000 -0.00000000 -2.32824042 8 -0.00000000 -0.00000000 -4.60416470 1 -0.00000000 -0.00000000 1.86000145 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129721D+01 0.329719D+01 0.109982D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129721D+01 0.329719D+01 0.109982D+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 0.236429D+02 0.350352D+01 0.389820D+01 aniso 0.290323D+02 0.430214D+01 0.478677D+01 xx 0.139655D+02 0.206948D+01 0.230260D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.139655D+02 0.206948D+01 0.230260D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.429978D+02 0.637161D+01 0.708938D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON fulminic acid\\0,1\C,0.0769937066,-0.0009505399,0. \N,1.2319578925,-0.0152093549,0.\O,2.4362333816,-0.0300769513,0.\H,-0. 9841953807,0.0121505579,0.\\Version=ES64L-G16RevC.01\State=1-SG\HF=-16 8.6325457\RMSD=1.444e-09\RMSF=3.068e-05\ZeroPoint=0.0197252\Thermal=0. 0234784\ETot=-168.6090673\HTot=-168.6081231\GTot=-168.6349343\Dipole=- 1.2971154,0.0160138,0.\DipoleDeriv=-1.1277444,0.0113123,0.,0.0113123,- 0.2115852,0.,0.,0.,-0.2114455,2.4481357,-0.0284096,0.,-0.0284096,0.147 312,0.,0.,0.,0.1469612,-1.6870625,0.0179848,0.,0.0179848,-0.2305186,0. ,0.,0.,-0.2302966,0.3666713,-0.0008875,0.,-0.0008875,0.2947918,0.,0.,0 .,0.2947808\Polar=42.993359,-0.3583682,13.9699525,0.,0.,13.9655282\Qua drupole=1.3653118,-0.6824998,-0.682812,-0.0252855,0.,0.\PG=C*V [C*(H1C 1N1O1)]\NImag=0\\1.66832395,-0.02039130,0.01687979,0.,0.,0.01662805,-1 .17512476,0.01406344,0.,1.81465986,0.01406344,-0.03615942,0.,-0.021131 46,0.10327225,0.,0.,-0.03598580,0.,0.,0.10301137,-0.07055831,0.0010953 7,0.,-0.64132946,0.00723134,0.,0.70521101,0.00109537,0.01815348,0.,0.0 0723134,-0.05567980,0.,-0.00833118,0.03048799,0.,0.,0.01816700,0.,0.,- 0.05559053,0.,0.,0.03038514,-0.42264089,0.00523249,0.,0.00179435,-0.00 016333,0.,0.00667676,0.00000446,0.,0.41416979,0.00523249,0.00112615,0. ,-0.00016333,-0.01143303,0.,0.00000446,0.00703833,0.,-0.00507363,0.003 26855,0.,0.,0.00119075,0.,0.,-0.01143505,0.,0.,0.00703838,0.,0.,0.0032 0592\\0.00006820,-0.00000084,0.,-0.00007876,0.00000097,0.,0.00001917,- 0.00000024,0.,-0.00000861,0.00000011,0.\\\@ The archive entry for this job was punched. ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 57.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 21:47:29 2026.