Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54329/Gau-23025.inp" -scrdir="/scratch/webmo-13362/54329/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23026. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------------------------- CH5ON2(+1) N-protonated urea Cs ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.52 B2 1.52 B3 1.07 B4 1.07 B5 1.275 B6 1.07 B7 1.07 B8 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 D1 0. D2 180. D3 180. D4 180. D5 -60. D6 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(1,9) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,6) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.07 estimate D2E/DX2 ! ! R8 R(3,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 120.0 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 7 0 1.316359 0.000000 2.280000 4 1 0 2.243006 0.000000 1.745000 5 1 0 1.316359 0.000000 3.350000 6 8 0 -1.104182 0.000000 2.157500 7 1 0 -1.008806 0.000000 -0.356667 8 1 0 0.504403 0.873651 -0.356667 9 1 0 0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 N 2.632717 1.520000 0.000000 4 H 2.841848 2.254263 1.070000 0.000000 5 H 3.599347 2.254263 1.070000 1.853294 0.000000 6 O 2.423639 1.275000 2.423639 3.372510 2.698347 7 H 1.070000 2.130626 3.515452 3.871858 4.375588 8 H 1.070000 2.130626 2.893881 2.864090 3.893831 9 H 1.070000 2.130626 2.893881 2.864090 3.893831 6 7 8 9 6 O 0.000000 7 H 2.515975 0.000000 8 H 3.109959 1.747303 0.000000 9 H 3.109959 1.747303 1.747303 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.094814 -0.888631 0.000000 2 6 0 0.000000 0.165780 0.000000 3 7 0 1.460554 -0.255151 0.000000 4 1 0 1.718015 -1.293714 0.000000 5 1 0 2.231245 0.487099 0.000000 6 8 0 -0.306788 1.403320 0.000000 7 1 0 -2.051511 -0.409433 0.000000 8 1 0 -1.001811 -1.499355 -0.873651 9 1 0 -1.001811 -1.499355 0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0362593 7.7418681 4.4899810 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.3348095453 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 7.42D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4768496. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.538197527 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0136 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.35968 -14.71550 -14.58249 -10.57558 -1.25935 Alpha occ. eigenvalues -- -1.19576 -1.06586 -0.85402 -0.81391 -0.80889 Alpha occ. eigenvalues -- -0.72923 -0.69331 -0.62972 -0.58942 -0.49083 Alpha occ. eigenvalues -- -0.46582 Alpha virt. eigenvalues -- -0.23499 -0.20909 -0.14814 -0.13295 -0.12927 Alpha virt. eigenvalues -- -0.10492 -0.04086 0.05012 0.07106 0.32516 Alpha virt. eigenvalues -- 0.34112 0.37933 0.40452 0.45746 0.47171 Alpha virt. eigenvalues -- 0.47183 0.53369 0.55271 0.57120 0.58133 Alpha virt. eigenvalues -- 0.60159 0.65205 0.67044 0.72116 0.80861 Alpha virt. eigenvalues -- 0.86569 0.97926 1.01261 1.10150 1.18305 Alpha virt. eigenvalues -- 1.18635 1.39091 1.44990 1.45277 1.52089 Alpha virt. eigenvalues -- 1.58337 1.65261 1.68357 1.74723 1.83222 Alpha virt. eigenvalues -- 1.89757 1.93623 1.98068 2.09060 2.15940 Alpha virt. eigenvalues -- 2.25452 2.30895 2.42255 2.64171 2.69533 Alpha virt. eigenvalues -- 3.42291 3.56472 3.71647 4.00800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.002233 0.086938 -0.079201 0.003361 0.001782 -0.063608 2 C 0.086938 4.431510 0.319578 -0.015351 -0.011097 0.544821 3 N -0.079201 0.319578 6.951037 0.291337 0.301834 -0.068315 4 H 0.003361 -0.015351 0.291337 0.360352 -0.014836 0.001886 5 H 0.001782 -0.011097 0.301834 -0.014836 0.289575 0.001598 6 O -0.063608 0.544821 -0.068315 0.001886 0.001598 7.925155 7 H 0.269303 -0.002688 0.002372 -0.000135 -0.000037 0.007932 8 H 0.276241 -0.007511 0.002858 -0.000020 -0.000052 0.000558 9 H 0.276241 -0.007511 0.002858 -0.000020 -0.000052 0.000558 7 8 9 1 N 0.269303 0.276241 0.276241 2 C -0.002688 -0.007511 -0.007511 3 N 0.002372 0.002858 0.002858 4 H -0.000135 -0.000020 -0.000020 5 H -0.000037 -0.000052 -0.000052 6 O 0.007932 0.000558 0.000558 7 H 0.266561 -0.007343 -0.007343 8 H -0.007343 0.290731 -0.010881 9 H -0.007343 -0.010881 0.290731 Mulliken charges: 1 1 N -0.773291 2 C 0.661310 3 N -0.724358 4 H 0.373426 5 H 0.431285 6 O -0.350585 7 H 0.471378 8 H 0.455417 9 H 0.455417 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.608922 2 C 0.661310 3 N 0.080353 6 O -0.350585 Electronic spatial extent (au): = 277.0136 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9034 Y= -6.4933 Z= 0.0000 Tot= 6.7666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9498 YY= -16.7145 ZZ= -21.2262 XY= 5.0584 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0137 YY= -1.7510 ZZ= -6.2627 XY= 5.0584 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6930 YYY= -17.3238 ZZZ= 0.0000 XYY= -0.8300 XXY= -5.7500 XXZ= 0.0000 XZZ= -5.3824 YZZ= -4.1607 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7408 YYYY= -109.4945 ZZZZ= -20.9222 XXXY= 5.8284 XXXZ= 0.0000 YYYX= -0.5717 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.7609 XXZZ= -32.1225 YYZZ= -17.9776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.9526 N-N= 1.233348095453D+02 E-N=-7.656553666209D+02 KE= 2.225194149821D+02 Symmetry A' KE= 2.126651879976D+02 Symmetry A" KE= 9.854226984488D+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 7 0.016193137 0.000000000 -0.011696436 2 6 -0.022634867 0.000000000 0.146545106 3 7 -0.038602285 0.000000000 -0.065930301 4 1 -0.034643914 0.000000000 0.026093893 5 1 -0.007912276 0.000000000 -0.043560205 6 8 0.089903399 0.000000000 -0.072546365 7 1 0.024564883 0.000000000 0.013049957 8 1 -0.013434038 -0.023405113 0.004022176 9 1 -0.013434038 0.023405113 0.004022176 ------------------------------------------------------------------- Cartesian Forces: Max 0.146545106 RMS 0.042019921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114131736 RMS 0.033830961 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.07239 Eigenvalues --- 0.07239 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.30367 0.30367 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.74643 RFO step: Lambda=-7.21578985D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.07931926 RMS(Int)= 0.00391245 Iteration 2 RMS(Cart)= 0.00512920 RMS(Int)= 0.00014438 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00014429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014429 ClnCor: largest displacement from symmetrization is 5.95D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.00940 0.00000 -0.01816 -0.01816 2.85423 R2 2.02201 -0.02751 0.00000 -0.04494 -0.04494 1.97706 R3 2.02201 -0.02678 0.00000 -0.04376 -0.04376 1.97825 R4 2.02201 -0.02678 0.00000 -0.04376 -0.04376 1.97825 R5 2.87238 -0.11198 0.00000 -0.21636 -0.21636 2.65603 R6 2.40940 -0.11413 0.00000 -0.10124 -0.10124 2.30816 R7 2.02201 -0.04305 0.00000 -0.07033 -0.07033 1.95168 R8 2.02201 -0.04356 0.00000 -0.07116 -0.07116 1.95084 A1 1.91063 -0.00902 0.00000 -0.03028 -0.03011 1.88052 A2 1.91063 0.00769 0.00000 0.02509 0.02492 1.93555 A3 1.91063 0.00769 0.00000 0.02509 0.02492 1.93555 A4 1.91063 -0.00070 0.00000 -0.00426 -0.00410 1.90654 A5 1.91063 -0.00070 0.00000 -0.00426 -0.00410 1.90654 A6 1.91063 -0.00496 0.00000 -0.01137 -0.01184 1.89879 A7 2.09440 -0.02845 0.00000 -0.06413 -0.06413 2.03026 A8 2.09440 -0.00731 0.00000 -0.01647 -0.01647 2.07792 A9 2.09440 0.03576 0.00000 0.08060 0.08060 2.17500 A10 2.09440 0.01245 0.00000 0.03893 0.03893 2.13332 A11 2.09440 -0.01422 0.00000 -0.04449 -0.04449 2.04991 A12 2.09440 0.00178 0.00000 0.00556 0.00556 2.09995 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 -0.00167 0.00000 -0.00840 -0.00866 -1.05585 D4 2.09440 -0.00167 0.00000 -0.00840 -0.00866 2.08574 D5 1.04720 0.00167 0.00000 0.00840 0.00866 1.05585 D6 -2.09440 0.00167 0.00000 0.00840 0.00866 -2.08574 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.114132 0.000450 NO RMS Force 0.033831 0.000300 NO Maximum Displacement 0.206740 0.001800 NO RMS Displacement 0.082928 0.001200 NO Predicted change in Energy=-3.663070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039317 0.000000 0.053326 2 6 0 0.013477 0.000000 1.563497 3 7 0 1.262371 0.000000 2.208259 4 1 0 2.152578 0.000000 1.684645 5 1 0 1.264989 0.000000 3.240598 6 8 0 -1.064219 0.000000 2.138351 7 1 0 -0.951518 0.000000 -0.282556 8 1 0 0.527273 0.851153 -0.311810 9 1 0 0.527273 -0.851153 -0.311810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510393 0.000000 3 N 2.477821 1.405508 0.000000 4 H 2.669658 2.142529 1.032783 0.000000 5 H 3.414817 2.092594 1.032342 1.791314 0.000000 6 O 2.359052 1.221428 2.327640 3.248635 2.576850 7 H 1.046217 2.083057 3.332485 3.674954 4.162393 8 H 1.046846 2.122551 2.759633 2.711440 3.726699 9 H 1.046846 2.122551 2.759633 2.711440 3.726699 6 7 8 9 6 O 0.000000 7 H 2.423529 0.000000 8 H 3.043123 1.706499 0.000000 9 H 3.043123 1.706499 1.702305 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.856657 -1.048180 0.000000 2 6 0 0.000000 0.195775 0.000000 3 7 0 1.391041 -0.005370 0.000000 4 1 0 1.811152 -0.948846 0.000000 5 1 0 1.993149 0.833198 0.000000 6 8 0 -0.542905 1.289914 0.000000 7 1 0 -1.858181 -0.745655 0.000000 8 1 0 -0.671782 -1.628908 -0.851153 9 1 0 -0.671782 -1.628908 0.851153 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5421535 8.6443143 4.8837333 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.3047137257 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 6.02D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995783 0.000000 0.000000 -0.091737 Ang= -10.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4768496. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.577742034 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0110 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 7 0.009732370 0.000000000 -0.015700918 2 6 0.001118224 0.000000000 0.085106793 3 7 -0.026125879 0.000000000 -0.040902878 4 1 -0.012153085 0.000000000 0.013788673 5 1 -0.001233926 0.000000000 -0.016433149 6 8 0.031293585 0.000000000 -0.032243490 7 1 0.010808307 0.000000000 0.004958015 8 1 -0.006719799 -0.010357413 0.000713477 9 1 -0.006719799 0.010357414 0.000713477 ------------------------------------------------------------------- Cartesian Forces: Max 0.085106793 RMS 0.021956920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055088307 RMS 0.015343036 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.95D-02 DEPred=-3.66D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0139D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06970 Eigenvalues --- 0.07339 0.15682 0.16000 0.16000 0.16000 Eigenvalues --- 0.16197 0.22155 0.25035 0.27823 0.32433 Eigenvalues --- 0.37172 0.37230 0.37230 0.37230 0.38543 Eigenvalues --- 0.75023 RFO step: Lambda=-2.92294715D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.58599. Iteration 1 RMS(Cart)= 0.04636671 RMS(Int)= 0.00135682 Iteration 2 RMS(Cart)= 0.00165458 RMS(Int)= 0.00020622 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00020621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020621 ClnCor: largest displacement from symmetrization is 2.47D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85423 0.00944 -0.01064 0.07061 0.05997 2.91420 R2 1.97706 -0.01183 -0.02634 0.00026 -0.02607 1.95099 R3 1.97825 -0.01180 -0.02564 -0.00095 -0.02659 1.95166 R4 1.97825 -0.01180 -0.02564 -0.00095 -0.02659 1.95166 R5 2.65603 -0.05509 -0.12678 -0.02481 -0.15160 2.50443 R6 2.30816 -0.04279 -0.05932 0.00367 -0.05565 2.25251 R7 1.95168 -0.01747 -0.04121 0.00482 -0.03639 1.91528 R8 1.95084 -0.01644 -0.04170 0.01011 -0.03159 1.91925 A1 1.88052 -0.00387 -0.01765 0.00680 -0.01067 1.86985 A2 1.93555 0.00483 0.01460 0.00908 0.02336 1.95891 A3 1.93555 0.00483 0.01460 0.00908 0.02336 1.95891 A4 1.90654 -0.00142 -0.00240 -0.01120 -0.01343 1.89311 A5 1.90654 -0.00142 -0.00240 -0.01120 -0.01343 1.89311 A6 1.89879 -0.00308 -0.00694 -0.00315 -0.01080 1.88799 A7 2.03026 -0.01686 -0.03758 -0.02231 -0.05989 1.97037 A8 2.07792 -0.00741 -0.00965 -0.02504 -0.03469 2.04323 A9 2.17500 0.02426 0.04723 0.04735 0.09458 2.26958 A10 2.13332 0.00822 0.02281 0.01747 0.04028 2.17360 A11 2.04991 -0.00528 -0.02607 0.02014 -0.00593 2.04398 A12 2.09995 -0.00295 0.00326 -0.03761 -0.03435 2.06560 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05585 -0.00131 -0.00507 -0.00413 -0.00955 -1.06540 D4 2.08574 -0.00131 -0.00507 -0.00413 -0.00955 2.07619 D5 1.05585 0.00131 0.00507 0.00413 0.00955 1.06540 D6 -2.08574 0.00131 0.00507 0.00413 0.00955 -2.07619 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.055088 0.000450 NO RMS Force 0.015343 0.000300 NO Maximum Displacement 0.112797 0.001800 NO RMS Displacement 0.046627 0.001200 NO Predicted change in Energy=-1.153227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.064811 0.000000 0.077778 2 6 0 0.017894 0.000000 1.619192 3 7 0 1.222534 0.000000 2.171666 4 1 0 2.092888 0.000000 1.652326 5 1 0 1.266382 0.000000 3.186342 6 8 0 -1.059527 0.000000 2.129070 7 1 0 -0.912076 0.000000 -0.256263 8 1 0 0.539317 0.836451 -0.298805 9 1 0 0.539317 -0.836451 -0.298805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.542129 0.000000 3 N 2.392633 1.325286 0.000000 4 H 2.567548 2.075258 1.013523 0.000000 5 H 3.332709 2.003667 1.015623 1.742503 0.000000 6 O 2.339216 1.191978 2.282458 3.188260 2.554932 7 H 1.032420 2.093365 3.232863 3.559848 4.073968 8 H 1.032774 2.156443 2.696231 2.630617 3.657120 9 H 1.032774 2.156443 2.696231 2.630617 3.657120 6 7 8 9 6 O 0.000000 7 H 2.389886 0.000000 8 H 3.024984 1.675709 0.000000 9 H 3.024984 1.675709 1.672903 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.663424 -1.155128 0.000000 2 6 0 0.000000 0.237003 0.000000 3 7 0 1.323936 0.177197 0.000000 4 1 0 1.860299 -0.682771 0.000000 5 1 0 1.827106 1.059416 0.000000 6 8 0 -0.724821 1.183283 0.000000 7 1 0 -1.684911 -1.005275 0.000000 8 1 0 -0.413754 -1.707066 -0.836451 9 1 0 -0.413754 -1.707066 0.836451 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7590765 9.1190480 5.0755139 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.8450987853 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.13D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997277 0.000000 0.000000 -0.073741 Ang= -8.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4768496. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.587261112 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0092 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 7 0.004935439 0.000000000 -0.013475054 2 6 -0.011184809 0.000000000 0.015900160 3 7 0.013951025 0.000000000 -0.002576341 4 1 0.000134895 0.000000000 0.002991163 5 1 0.000764135 0.000000000 -0.000764919 6 8 -0.006411924 0.000000000 -0.002810532 7 1 0.001593078 0.000000000 0.001850372 8 1 -0.001890920 -0.001654563 -0.000557425 9 1 -0.001890920 0.001654563 -0.000557425 ------------------------------------------------------------------- Cartesian Forces: Max 0.015900160 RMS 0.005655135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013347284 RMS 0.004139516 Search for a local minimum. Step number 3 out of a maximum of 40 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= -9.52D-03 DEPred=-1.15D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 8.4853D-01 6.8879D-01 Trust test= 8.25D-01 RLast= 2.30D-01 DXMaxT set to 6.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06675 Eigenvalues --- 0.07319 0.15356 0.16000 0.16000 0.16015 Eigenvalues --- 0.16196 0.21276 0.25037 0.28654 0.36055 Eigenvalues --- 0.37165 0.37230 0.37230 0.37232 0.48327 Eigenvalues --- 0.81987 RFO step: Lambda=-1.71377398D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01341. Iteration 1 RMS(Cart)= 0.01736885 RMS(Int)= 0.00022476 Iteration 2 RMS(Cart)= 0.00027170 RMS(Int)= 0.00011610 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011610 ClnCor: largest displacement from symmetrization is 7.06D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91420 0.01282 0.00080 0.04138 0.04219 2.95639 R2 1.95099 -0.00211 -0.00035 -0.00906 -0.00941 1.94158 R3 1.95166 -0.00200 -0.00036 -0.00872 -0.00908 1.94258 R4 1.95166 -0.00200 -0.00036 -0.00872 -0.00908 1.94258 R5 2.50443 0.01335 -0.00203 0.02574 0.02371 2.52814 R6 2.25251 0.00459 -0.00075 -0.00161 -0.00235 2.25016 R7 1.91528 -0.00142 -0.00049 -0.00914 -0.00962 1.90566 R8 1.91925 -0.00073 -0.00042 -0.00727 -0.00770 1.91155 A1 1.86985 -0.00274 -0.00014 -0.02440 -0.02446 1.84539 A2 1.95891 0.00203 0.00031 0.01736 0.01747 1.97638 A3 1.95891 0.00203 0.00031 0.01736 0.01747 1.97638 A4 1.89311 -0.00032 -0.00018 -0.00761 -0.00770 1.88540 A5 1.89311 -0.00032 -0.00018 -0.00761 -0.00770 1.88540 A6 1.88799 -0.00082 -0.00014 0.00308 0.00253 1.89051 A7 1.97037 -0.00452 -0.00080 -0.02322 -0.02402 1.94635 A8 2.04323 -0.00370 -0.00047 -0.01627 -0.01673 2.02650 A9 2.26958 0.00821 0.00127 0.03948 0.04075 2.31033 A10 2.17360 0.00287 0.00054 0.02096 0.02150 2.19510 A11 2.04398 -0.00067 -0.00008 -0.00741 -0.00749 2.03649 A12 2.06560 -0.00219 -0.00046 -0.01355 -0.01401 2.05159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.06540 -0.00096 -0.00013 -0.01484 -0.01515 -1.08056 D4 2.07619 -0.00096 -0.00013 -0.01484 -0.01515 2.06104 D5 1.06540 0.00096 0.00013 0.01484 0.01515 1.08056 D6 -2.07619 0.00096 0.00013 0.01484 0.01515 -2.06104 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013347 0.000450 NO RMS Force 0.004140 0.000300 NO Maximum Displacement 0.041630 0.001800 NO RMS Displacement 0.017216 0.001200 NO Predicted change in Energy=-8.742218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.071297 0.000000 0.073014 2 6 0 0.007992 0.000000 1.636186 3 7 0 1.231710 0.000000 2.176845 4 1 0 2.101556 0.000000 1.666648 5 1 0 1.281933 0.000000 3.187148 6 8 0 -1.081556 0.000000 2.116529 7 1 0 -0.905564 0.000000 -0.245373 8 1 0 0.532086 0.833322 -0.314248 9 1 0 0.532086 -0.833322 -0.314248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.564453 0.000000 3 N 2.402636 1.337833 0.000000 4 H 2.581011 2.093785 1.008431 0.000000 5 H 3.341177 2.007089 1.011550 1.727340 0.000000 6 O 2.346278 1.190733 2.314053 3.214747 2.594669 7 H 1.027438 2.091614 3.230338 3.563509 4.070300 8 H 1.027971 2.184786 2.718353 2.661129 3.676475 9 H 1.027971 2.184786 2.718353 2.661129 3.676475 6 7 8 9 6 O 0.000000 7 H 2.368450 0.000000 8 H 3.034294 1.663132 0.000000 9 H 3.034294 1.663132 1.666644 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648050 -1.168780 0.000000 2 6 0 0.000000 0.255139 0.000000 3 7 0 1.336056 0.186205 0.000000 4 1 0 1.882577 -0.661290 0.000000 5 1 0 1.836256 1.065429 0.000000 6 8 0 -0.756097 1.175009 0.000000 7 1 0 -1.663563 -1.012698 0.000000 8 1 0 -0.411269 -1.722163 -0.833322 9 1 0 -0.411269 -1.722163 0.833322 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5210943 9.0776333 5.0082953 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.2165797162 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.07D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.005988 Ang= -0.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4768496. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.588183884 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0093 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 7 0.000921176 0.000000000 -0.007469631 2 6 0.003105561 0.000000000 0.008606995 3 7 -0.006004363 0.000000000 -0.001571062 4 1 0.002093045 0.000000000 -0.002063282 5 1 0.000715701 0.000000000 0.003301217 6 8 -0.000220563 0.000000000 0.000028956 7 1 -0.001895090 0.000000000 -0.000249864 8 1 0.000642267 0.001305752 -0.000291664 9 1 0.000642267 -0.001305752 -0.000291664 ------------------------------------------------------------------- Cartesian Forces: Max 0.008606995 RMS 0.002769183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008313022 RMS 0.001906120 Search for a local minimum. Step number 4 out of a maximum of 40 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= -9.23D-04 DEPred=-8.74D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 1.1584D+00 2.7227D-01 Trust test= 1.06D+00 RLast= 9.08D-02 DXMaxT set to 6.89D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06309 Eigenvalues --- 0.07429 0.12909 0.16000 0.16001 0.16014 Eigenvalues --- 0.16461 0.17692 0.25026 0.29158 0.37163 Eigenvalues --- 0.37225 0.37230 0.37230 0.46734 0.48219 Eigenvalues --- 0.81956 RFO step: Lambda=-4.20928075D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.09506. Iteration 1 RMS(Cart)= 0.00931547 RMS(Int)= 0.00003968 Iteration 2 RMS(Cart)= 0.00004323 RMS(Int)= 0.00001841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001841 ClnCor: largest displacement from symmetrization is 4.25D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95639 0.00831 0.00401 0.03816 0.04217 2.99855 R2 1.94158 0.00188 -0.00089 0.00266 0.00176 1.94334 R3 1.94258 0.00146 -0.00086 0.00148 0.00062 1.94320 R4 1.94258 0.00146 -0.00086 0.00148 0.00062 1.94320 R5 2.52814 -0.00306 0.00225 -0.01379 -0.01154 2.51660 R6 2.25016 0.00021 -0.00022 -0.00343 -0.00365 2.24651 R7 1.90566 0.00285 -0.00091 0.00481 0.00390 1.90956 R8 1.91155 0.00333 -0.00073 0.00666 0.00592 1.91748 A1 1.84539 -0.00039 -0.00232 -0.00760 -0.00992 1.83547 A2 1.97638 -0.00023 0.00166 0.00212 0.00374 1.98012 A3 1.97638 -0.00023 0.00166 0.00212 0.00374 1.98012 A4 1.88540 0.00027 -0.00073 0.00016 -0.00056 1.88484 A5 1.88540 0.00027 -0.00073 0.00016 -0.00056 1.88484 A6 1.89051 0.00033 0.00024 0.00264 0.00281 1.89333 A7 1.94635 0.00013 -0.00228 -0.00559 -0.00787 1.93847 A8 2.02650 -0.00014 -0.00159 -0.00428 -0.00587 2.02063 A9 2.31033 0.00001 0.00387 0.00987 0.01375 2.32408 A10 2.19510 -0.00126 0.00204 -0.00397 -0.00192 2.19318 A11 2.03649 0.00115 -0.00071 0.00603 0.00532 2.04181 A12 2.05159 0.00011 -0.00133 -0.00206 -0.00340 2.04819 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.08056 -0.00004 -0.00144 -0.00349 -0.00496 -1.08551 D4 2.06104 -0.00004 -0.00144 -0.00349 -0.00496 2.05608 D5 1.08056 0.00004 0.00144 0.00349 0.00496 1.08551 D6 -2.06104 0.00004 0.00144 0.00349 0.00496 -2.05608 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008313 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.026970 0.001800 NO RMS Displacement 0.009317 0.001200 NO Predicted change in Energy=-2.156371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.075397 0.000000 0.065162 2 6 0 0.007081 0.000000 1.650458 3 7 0 1.228041 0.000000 2.182207 4 1 0 2.095960 0.000000 1.664698 5 1 0 1.289160 0.000000 3.195050 6 8 0 -1.084721 0.000000 2.120796 7 1 0 -0.904660 0.000000 -0.246340 8 1 0 0.532641 0.834432 -0.324765 9 1 0 0.532641 -0.834432 -0.324765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.586767 0.000000 3 N 2.410490 1.331728 0.000000 4 H 2.577051 2.088928 1.010494 0.000000 5 H 3.356995 2.007359 1.014686 1.730000 0.000000 6 O 2.360403 1.188801 2.313577 3.213216 2.605635 7 H 1.028370 2.104546 3.232066 3.557497 4.081178 8 H 1.028296 2.207713 2.732172 2.664246 3.695631 9 H 1.028296 2.207713 2.732172 2.664246 3.695631 6 7 8 9 6 O 0.000000 7 H 2.373975 0.000000 8 H 3.048427 1.663809 0.000000 9 H 3.048427 1.663809 1.668865 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.625708 -1.192515 0.000000 2 6 0 0.000000 0.265675 0.000000 3 7 0 1.330784 0.215534 0.000000 4 1 0 1.888546 -0.627081 0.000000 5 1 0 1.824957 1.101750 0.000000 6 8 0 -0.779961 1.162842 0.000000 7 1 0 -1.643921 -1.048341 0.000000 8 1 0 -0.382711 -1.742123 -0.834432 9 1 0 -0.382711 -1.742123 0.834432 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4964687 8.9870810 4.9754483 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.9149950727 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.02D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000000 0.000000 -0.010089 Ang= -1.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4768496. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.588464234 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0094 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 7 -0.000711682 0.000000000 -0.004040786 2 6 0.000308831 0.000000000 0.001598906 3 7 0.000125035 0.000000000 0.002234830 4 1 0.000416843 0.000000000 -0.001207620 5 1 0.000261705 0.000000000 0.000735804 6 8 -0.000658114 0.000000000 0.000545272 7 1 -0.000824331 0.000000000 -0.000228646 8 1 0.000540856 0.000798407 0.000181120 9 1 0.000540856 -0.000798407 0.000181120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040786 RMS 0.001056308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003887339 RMS 0.000927030 Search for a local minimum. Step number 5 out of a maximum of 40 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= -2.80D-04 DEPred=-2.16D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.1584D+00 1.5122D-01 Trust test= 1.30D+00 RLast= 5.04D-02 DXMaxT set to 6.89D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06479 Eigenvalues --- 0.07484 0.09986 0.15976 0.16000 0.16021 Eigenvalues --- 0.16443 0.17501 0.25054 0.27953 0.37225 Eigenvalues --- 0.37230 0.37230 0.37510 0.41281 0.49870 Eigenvalues --- 0.80183 RFO step: Lambda=-7.63667828D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.54841. Iteration 1 RMS(Cart)= 0.00760968 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 ClnCor: largest displacement from symmetrization is 2.85D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99855 0.00389 0.02312 0.00998 0.03310 3.03166 R2 1.94334 0.00085 0.00097 0.00061 0.00157 1.94491 R3 1.94320 0.00082 0.00034 0.00092 0.00126 1.94446 R4 1.94320 0.00082 0.00034 0.00092 0.00126 1.94446 R5 2.51660 0.00144 -0.00633 0.00724 0.00091 2.51751 R6 2.24651 0.00082 -0.00200 0.00022 -0.00178 2.24473 R7 1.90956 0.00097 0.00214 -0.00032 0.00182 1.91137 R8 1.91748 0.00075 0.00325 -0.00170 0.00155 1.91903 A1 1.83547 0.00024 -0.00544 0.00238 -0.00306 1.83241 A2 1.98012 -0.00061 0.00205 -0.00460 -0.00256 1.97756 A3 1.98012 -0.00061 0.00205 -0.00460 -0.00256 1.97756 A4 1.88484 0.00028 -0.00031 0.00287 0.00256 1.88741 A5 1.88484 0.00028 -0.00031 0.00287 0.00256 1.88741 A6 1.89333 0.00049 0.00154 0.00184 0.00336 1.89669 A7 1.93847 0.00069 -0.00432 0.00202 -0.00230 1.93617 A8 2.02063 -0.00008 -0.00322 -0.00101 -0.00423 2.01640 A9 2.32408 -0.00061 0.00754 -0.00101 0.00653 2.33061 A10 2.19318 -0.00118 -0.00105 -0.00677 -0.00782 2.18536 A11 2.04181 0.00079 0.00292 0.00344 0.00636 2.04817 A12 2.04819 0.00039 -0.00186 0.00332 0.00146 2.04965 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.08551 0.00017 -0.00272 0.00253 -0.00019 -1.08570 D4 2.05608 0.00017 -0.00272 0.00253 -0.00019 2.05589 D5 1.08551 -0.00017 0.00272 -0.00253 0.00019 1.08570 D6 -2.05608 -0.00017 0.00272 -0.00253 0.00019 -2.05589 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.017369 0.001800 NO RMS Displacement 0.007606 0.001200 NO Predicted change in Energy=-6.731134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.075552 0.000000 0.056890 2 6 0 0.005607 0.000000 1.659649 3 7 0 1.227942 0.000000 2.189443 4 1 0 2.091686 0.000000 1.663146 5 1 0 1.297336 0.000000 3.202576 6 8 0 -1.087561 0.000000 2.124404 7 1 0 -0.906080 0.000000 -0.252395 8 1 0 0.533529 0.835983 -0.330606 9 1 0 0.533529 -0.835983 -0.330606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.604285 0.000000 3 N 2.424002 1.332211 0.000000 4 H 2.577762 2.086082 1.011455 0.000000 5 H 3.374626 2.012259 1.015507 1.732293 0.000000 6 O 2.372223 1.187861 2.316416 3.212533 2.617286 7 H 1.029202 2.118274 3.242934 3.557513 4.097788 8 H 1.028962 2.222315 2.744398 2.664914 3.710208 9 H 1.028962 2.222315 2.744398 2.664914 3.710208 6 7 8 9 6 O 0.000000 7 H 2.383717 0.000000 8 H 3.058410 1.666571 0.000000 9 H 3.058410 1.666571 1.671966 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.618051 -1.207974 0.000000 2 6 0 0.000000 0.272480 0.000000 3 7 0 1.331607 0.232381 0.000000 4 1 0 1.889676 -0.611183 0.000000 5 1 0 1.825118 1.119906 0.000000 6 8 0 -0.791893 1.157871 0.000000 7 1 0 -1.638045 -1.070611 0.000000 8 1 0 -0.368249 -1.753405 -0.835983 9 1 0 -0.368249 -1.753405 0.835983 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4671003 8.8819115 4.9370257 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5410573540 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.01D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004923 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4768496. 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) = -225.588540961 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0095 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 7 -0.000361869 0.000000000 -0.000653725 2 6 0.000279550 0.000000000 -0.000173075 3 7 -0.000021683 0.000000000 0.000407659 4 1 -0.000125561 0.000000000 -0.000382836 5 1 -0.000198754 0.000000000 0.000019849 6 8 0.000088851 0.000000000 0.000293002 7 1 0.000125809 0.000000000 0.000009639 8 1 0.000106829 0.000022817 0.000239744 9 1 0.000106829 -0.000022817 0.000239744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653725 RMS 0.000218053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415370 RMS 0.000184847 Search for a local minimum. Step number 6 out of a maximum of 40 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= -7.67D-05 DEPred=-6.73D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 1.1584D+00 1.0932D-01 Trust test= 1.14D+00 RLast= 3.64D-02 DXMaxT set to 6.89D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06392 Eigenvalues --- 0.07516 0.08442 0.15819 0.16000 0.16034 Eigenvalues --- 0.16276 0.16568 0.25111 0.26533 0.37212 Eigenvalues --- 0.37230 0.37230 0.37401 0.42530 0.49619 Eigenvalues --- 0.82107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.33703737D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05294 -0.05294 Iteration 1 RMS(Cart)= 0.00194559 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 ClnCor: largest displacement from symmetrization is 3.59D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03166 0.00017 0.00175 -0.00035 0.00140 3.03306 R2 1.94491 -0.00012 0.00008 -0.00044 -0.00035 1.94456 R3 1.94446 -0.00002 0.00007 -0.00014 -0.00008 1.94438 R4 1.94446 -0.00002 0.00007 -0.00014 -0.00008 1.94438 R5 2.51751 -0.00030 0.00005 -0.00036 -0.00032 2.51720 R6 2.24473 0.00003 -0.00009 0.00029 0.00019 2.24492 R7 1.91137 0.00009 0.00010 0.00018 0.00028 1.91165 R8 1.91903 0.00001 0.00008 -0.00002 0.00006 1.91909 A1 1.83241 0.00019 -0.00016 0.00171 0.00155 1.83396 A2 1.97756 -0.00030 -0.00014 -0.00199 -0.00213 1.97542 A3 1.97756 -0.00030 -0.00014 -0.00199 -0.00213 1.97542 A4 1.88741 0.00012 0.00014 0.00123 0.00137 1.88877 A5 1.88741 0.00012 0.00014 0.00123 0.00137 1.88877 A6 1.89669 0.00020 0.00018 0.00017 0.00034 1.89704 A7 1.93617 -0.00015 -0.00012 -0.00069 -0.00081 1.93536 A8 2.01640 0.00042 -0.00022 0.00173 0.00150 2.01791 A9 2.33061 -0.00026 0.00035 -0.00104 -0.00069 2.32992 A10 2.18536 -0.00037 -0.00041 -0.00185 -0.00226 2.18310 A11 2.04817 -0.00001 0.00034 -0.00037 -0.00004 2.04814 A12 2.04965 0.00038 0.00008 0.00222 0.00230 2.05195 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.08570 0.00011 -0.00001 0.00151 0.00150 -1.08420 D4 2.05589 0.00011 -0.00001 0.00151 0.00150 2.05739 D5 1.08570 -0.00011 0.00001 -0.00151 -0.00150 1.08420 D6 -2.05589 -0.00011 0.00001 -0.00151 -0.00150 -2.05739 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.005647 0.001800 NO RMS Displacement 0.001946 0.001200 NO Predicted change in Energy=-2.838181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.075259 0.000000 0.056583 2 6 0 0.004995 0.000000 1.660070 3 7 0 1.227511 0.000000 2.189027 4 1 0 2.089854 0.000000 1.660158 5 1 0 1.297510 0.000000 3.202152 6 8 0 -1.087649 0.000000 2.126314 7 1 0 -0.905656 0.000000 -0.254347 8 1 0 0.534858 0.836053 -0.328728 9 1 0 0.534858 -0.836053 -0.328728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605026 0.000000 3 N 2.423840 1.332043 0.000000 4 H 2.574887 2.084859 1.011602 0.000000 5 H 3.374686 2.012116 1.015541 1.733654 0.000000 6 O 2.374056 1.187962 2.316009 3.211514 2.616565 7 H 1.029015 2.119971 3.243528 3.555053 4.098942 8 H 1.028922 2.221499 2.741869 2.659448 3.707795 9 H 1.028922 2.221499 2.741869 2.659448 3.707795 6 7 8 9 6 O 0.000000 7 H 2.387606 0.000000 8 H 3.059207 1.667213 0.000000 9 H 3.059207 1.667213 1.672106 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.619691 -1.207859 0.000000 2 6 0 0.000000 0.272713 0.000000 3 7 0 1.331369 0.230322 0.000000 4 1 0 1.886152 -0.615582 0.000000 5 1 0 1.826395 1.117042 0.000000 6 8 0 -0.789815 1.160094 0.000000 7 1 0 -1.639588 -1.071173 0.000000 8 1 0 -0.368089 -1.752278 -0.836053 9 1 0 -0.368089 -1.752278 0.836053 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4650337 8.8799711 4.9359891 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5310574020 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.02D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000698 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4768496. 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) = -225.588544448 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0095 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 7 -0.000055956 0.000000000 -0.000121123 2 6 -0.000230541 0.000000000 0.000035456 3 7 0.000160189 0.000000000 0.000089927 4 1 -0.000090593 0.000000000 -0.000034424 5 1 -0.000062378 0.000000000 -0.000041146 6 8 0.000274178 0.000000000 -0.000059843 7 1 0.000030200 0.000000000 -0.000037586 8 1 -0.000012550 0.000011869 0.000084370 9 1 -0.000012550 -0.000011869 0.000084370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274178 RMS 0.000089617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275173 RMS 0.000068883 Search for a local minimum. Step number 7 out of a maximum of 40 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= -3.49D-06 DEPred=-2.84D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-03 DXNew= 1.1584D+00 1.9093D-02 Trust test= 1.23D+00 RLast= 6.36D-03 DXMaxT set to 6.89D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06156 Eigenvalues --- 0.07513 0.08350 0.12630 0.16000 0.16074 Eigenvalues --- 0.16129 0.16691 0.24818 0.26844 0.37229 Eigenvalues --- 0.37230 0.37332 0.37604 0.42913 0.51825 Eigenvalues --- 0.83199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.67285857D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26751 -0.27445 0.00694 Iteration 1 RMS(Cart)= 0.00067329 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 9.16D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03306 -0.00001 0.00015 -0.00003 0.00012 3.03318 R2 1.94456 -0.00002 -0.00011 0.00005 -0.00005 1.94450 R3 1.94438 -0.00003 -0.00003 -0.00004 -0.00007 1.94431 R4 1.94438 -0.00003 -0.00003 -0.00004 -0.00007 1.94431 R5 2.51720 0.00001 -0.00009 0.00026 0.00017 2.51736 R6 2.24492 -0.00028 0.00006 -0.00044 -0.00038 2.24455 R7 1.91165 -0.00006 0.00006 -0.00019 -0.00013 1.91152 R8 1.91909 -0.00004 0.00001 -0.00008 -0.00007 1.91902 A1 1.83396 0.00010 0.00044 0.00056 0.00099 1.83496 A2 1.97542 -0.00010 -0.00055 -0.00039 -0.00094 1.97448 A3 1.97542 -0.00010 -0.00055 -0.00039 -0.00094 1.97448 A4 1.88877 0.00001 0.00035 -0.00010 0.00025 1.88903 A5 1.88877 0.00001 0.00035 -0.00010 0.00025 1.88903 A6 1.89704 0.00009 0.00007 0.00043 0.00050 1.89753 A7 1.93536 -0.00002 -0.00020 0.00003 -0.00017 1.93519 A8 2.01791 0.00007 0.00043 -0.00002 0.00041 2.01831 A9 2.32992 -0.00004 -0.00023 -0.00001 -0.00024 2.32968 A10 2.18310 -0.00006 -0.00055 0.00003 -0.00052 2.18258 A11 2.04814 -0.00003 -0.00005 -0.00017 -0.00023 2.04791 A12 2.05195 0.00009 0.00060 0.00015 0.00075 2.05270 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.08420 0.00002 0.00040 0.00002 0.00043 -1.08378 D4 2.05739 0.00002 0.00040 0.00002 0.00043 2.05782 D5 1.08420 -0.00002 -0.00040 -0.00002 -0.00043 1.08378 D6 -2.05739 -0.00002 -0.00040 -0.00002 -0.00043 -2.05782 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001849 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-3.149067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.075042 0.000000 0.056541 2 6 0 0.004823 0.000000 1.660095 3 7 0 1.227525 0.000000 2.188842 4 1 0 2.089426 0.000000 1.659387 5 1 0 1.297493 0.000000 3.201932 6 8 0 -1.087434 0.000000 2.126738 7 1 0 -0.905547 0.000000 -0.255325 8 1 0 0.535107 0.836171 -0.327856 9 1 0 0.535107 -0.836171 -0.327856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605090 0.000000 3 N 2.423824 1.332131 0.000000 4 H 2.574268 2.084603 1.011531 0.000000 5 H 3.374592 2.012029 1.015503 1.733956 0.000000 6 O 2.374250 1.187763 2.315791 3.211051 2.616088 7 H 1.028987 2.120756 3.244063 3.554713 4.099514 8 H 1.028884 2.220885 2.740875 2.657861 3.706726 9 H 1.028884 2.220885 2.740875 2.657861 3.706726 6 7 8 9 6 O 0.000000 7 H 2.388998 0.000000 8 H 3.058897 1.667310 0.000000 9 H 3.058897 1.667310 1.672342 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.620585 -1.207513 0.000000 2 6 0 0.000000 0.272753 0.000000 3 7 0 1.331424 0.229353 0.000000 4 1 0 1.885086 -0.617201 0.000000 5 1 0 1.826901 1.115778 0.000000 6 8 0 -0.788800 1.160770 0.000000 7 1 0 -1.640509 -1.071247 0.000000 8 1 0 -0.368474 -1.751444 -0.836171 9 1 0 -0.368474 -1.751444 0.836171 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4662163 8.8799005 4.9362687 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5355679719 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.02D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000340 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4768496. 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) = -225.588544793 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0095 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 7 0.000033473 0.000000000 0.000008843 2 6 0.000021641 0.000000000 -0.000008536 3 7 0.000023497 0.000000000 -0.000026009 4 1 -0.000000306 0.000000000 0.000010012 5 1 -0.000007016 0.000000000 -0.000021287 6 8 -0.000052496 0.000000000 0.000034157 7 1 0.000008801 0.000000000 -0.000001754 8 1 -0.000013797 -0.000003563 0.000002287 9 1 -0.000013797 0.000003563 0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052496 RMS 0.000017203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062184 RMS 0.000016379 Search for a local minimum. Step number 8 out of a maximum of 40 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 8 DE= -3.45D-07 DEPred=-3.15D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.28D-03 DXMaxT set to 6.89D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.06277 Eigenvalues --- 0.07511 0.08375 0.11767 0.16000 0.16068 Eigenvalues --- 0.16113 0.16851 0.24394 0.27004 0.37230 Eigenvalues --- 0.37239 0.37293 0.37698 0.42156 0.51982 Eigenvalues --- 0.86453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.23601743D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92668 0.10829 -0.04110 0.00613 Iteration 1 RMS(Cart)= 0.00009113 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.52D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03318 -0.00001 -0.00016 0.00008 -0.00008 3.03310 R2 1.94450 -0.00001 -0.00002 0.00000 -0.00002 1.94449 R3 1.94431 -0.00001 -0.00001 -0.00001 -0.00002 1.94429 R4 1.94431 -0.00001 -0.00001 -0.00001 -0.00002 1.94429 R5 2.51736 0.00000 -0.00003 0.00002 -0.00001 2.51736 R6 2.24455 0.00006 0.00005 0.00002 0.00007 2.24462 R7 1.91152 -0.00001 0.00001 -0.00003 -0.00002 1.91150 R8 1.91902 -0.00002 0.00000 -0.00005 -0.00005 1.91897 A1 1.83496 0.00001 0.00000 0.00006 0.00006 1.83502 A2 1.97448 0.00000 0.00001 -0.00002 -0.00001 1.97447 A3 1.97448 0.00000 0.00001 -0.00002 -0.00001 1.97447 A4 1.88903 -0.00001 0.00001 -0.00007 -0.00005 1.88897 A5 1.88903 -0.00001 0.00001 -0.00007 -0.00005 1.88897 A6 1.89753 0.00000 -0.00004 0.00011 0.00006 1.89759 A7 1.93519 -0.00004 0.00000 -0.00012 -0.00013 1.93507 A8 2.01831 0.00003 0.00005 0.00007 0.00012 2.01844 A9 2.32968 0.00001 -0.00005 0.00005 0.00000 2.32968 A10 2.18258 0.00002 0.00001 0.00009 0.00009 2.18267 A11 2.04791 -0.00002 -0.00002 -0.00008 -0.00011 2.04780 A12 2.05270 0.00000 0.00002 0.00000 0.00001 2.05271 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.08378 0.00000 0.00002 -0.00005 -0.00003 -1.08381 D4 2.05782 0.00000 0.00002 -0.00005 -0.00003 2.05778 D5 1.08378 0.00000 -0.00002 0.00005 0.00003 1.08381 D6 -2.05782 0.00000 -0.00002 0.00005 0.00003 -2.05778 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.073399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6051 -DE/DX = 0.0 ! ! R2 R(1,7) 1.029 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0289 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0289 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3321 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1878 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0115 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.1354 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.1294 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.1294 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2332 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2332 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.7205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8783 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.6409 -DE/DX = 0.0 ! ! A9 A(3,2,6) 133.4807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0524 -DE/DX = 0.0 ! ! A11 A(2,3,5) 117.3365 -DE/DX = 0.0 ! ! A12 A(4,3,5) 117.6111 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -62.0958 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 117.9042 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 62.0958 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -117.9042 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.075042 0.000000 0.056541 2 6 0 0.004823 0.000000 1.660095 3 7 0 1.227525 0.000000 2.188842 4 1 0 2.089426 0.000000 1.659387 5 1 0 1.297493 0.000000 3.201932 6 8 0 -1.087434 0.000000 2.126738 7 1 0 -0.905547 0.000000 -0.255325 8 1 0 0.535107 0.836171 -0.327856 9 1 0 0.535107 -0.836171 -0.327856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605090 0.000000 3 N 2.423824 1.332131 0.000000 4 H 2.574268 2.084603 1.011531 0.000000 5 H 3.374592 2.012029 1.015503 1.733956 0.000000 6 O 2.374250 1.187763 2.315791 3.211051 2.616088 7 H 1.028987 2.120756 3.244063 3.554713 4.099514 8 H 1.028884 2.220885 2.740875 2.657861 3.706726 9 H 1.028884 2.220885 2.740875 2.657861 3.706726 6 7 8 9 6 O 0.000000 7 H 2.388998 0.000000 8 H 3.058897 1.667310 0.000000 9 H 3.058897 1.667310 1.672342 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.620585 -1.207513 0.000000 2 6 0 0.000000 0.272753 0.000000 3 7 0 1.331424 0.229353 0.000000 4 1 0 1.885086 -0.617201 0.000000 5 1 0 1.826901 1.115778 0.000000 6 8 0 -0.788800 1.160770 0.000000 7 1 0 -1.640509 -1.071247 0.000000 8 1 0 -0.368474 -1.751444 -0.836171 9 1 0 -0.368474 -1.751444 0.836171 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4662163 8.8799005 4.9362687 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.36246 -14.67484 -14.59110 -10.56483 -1.29624 Alpha occ. eigenvalues -- -1.20040 -1.14360 -0.85411 -0.80063 -0.79943 Alpha occ. eigenvalues -- -0.78600 -0.70942 -0.65018 -0.63808 -0.51333 Alpha occ. eigenvalues -- -0.49972 Alpha virt. eigenvalues -- -0.19440 -0.18135 -0.13146 -0.10339 -0.10023 Alpha virt. eigenvalues -- -0.09994 -0.03012 0.07199 0.16599 0.30155 Alpha virt. eigenvalues -- 0.32340 0.39691 0.43027 0.47238 0.47671 Alpha virt. eigenvalues -- 0.48402 0.53772 0.56436 0.60002 0.60880 Alpha virt. eigenvalues -- 0.64195 0.66445 0.66578 0.73600 0.82115 Alpha virt. eigenvalues -- 0.85587 1.01144 1.07625 1.13245 1.16951 Alpha virt. eigenvalues -- 1.17883 1.40773 1.43293 1.47068 1.54178 Alpha virt. eigenvalues -- 1.55321 1.66319 1.71214 1.76647 1.91825 Alpha virt. eigenvalues -- 1.98315 1.99842 2.08975 2.14476 2.20757 Alpha virt. eigenvalues -- 2.39220 2.47005 2.61847 2.73714 2.84623 Alpha virt. eigenvalues -- 3.49933 3.59817 3.84488 4.14464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.042884 0.104658 -0.122996 0.001660 0.003758 -0.082538 2 C 0.104658 4.233046 0.342721 -0.013251 -0.013583 0.656351 3 N -0.122996 0.342721 6.928957 0.304583 0.310024 -0.069332 4 H 0.001660 -0.013251 0.304583 0.326045 -0.014182 0.002036 5 H 0.003758 -0.013583 0.310024 -0.014182 0.288831 0.000111 6 O -0.082538 0.656351 -0.069332 0.002036 0.000111 7.820447 7 H 0.284320 -0.006212 0.003576 -0.000108 -0.000070 0.009124 8 H 0.287093 -0.003476 0.003215 -0.000035 -0.000083 0.000980 9 H 0.287093 -0.003476 0.003215 -0.000035 -0.000083 0.000980 7 8 9 1 N 0.284320 0.287093 0.287093 2 C -0.006212 -0.003476 -0.003476 3 N 0.003576 0.003215 0.003215 4 H -0.000108 -0.000035 -0.000035 5 H -0.000070 -0.000083 -0.000083 6 O 0.009124 0.000980 0.000980 7 H 0.275979 -0.008493 -0.008493 8 H -0.008493 0.294951 -0.012098 9 H -0.008493 -0.012098 0.294951 Mulliken charges: 1 1 N -0.805931 2 C 0.703222 3 N -0.703964 4 H 0.393286 5 H 0.425277 6 O -0.338160 7 H 0.450377 8 H 0.437946 9 H 0.437946 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.520338 2 C 0.703222 3 N 0.114600 6 O -0.338160 Electronic spatial extent (au): = 256.0065 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4560 Y= -5.8405 Z= 0.0000 Tot= 6.0193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4674 YY= -13.0153 ZZ= -20.8470 XY= 5.7922 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9758 YY= 2.4279 ZZ= -5.4037 XY= 5.7922 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7999 YYY= -15.9960 ZZZ= 0.0000 XYY= 2.0694 XXY= -3.8717 XXZ= 0.0000 XZZ= -2.5525 YZZ= -4.8257 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7996 YYYY= -106.0069 ZZZZ= -19.9636 XXXY= 4.9220 XXXZ= 0.0000 YYYX= 4.1348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4389 XXZZ= -27.5261 YYZZ= -17.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4387 N-N= 1.295355679719D+02 E-N=-7.784620603287D+02 KE= 2.234626096592D+02 Symmetry A' KE= 2.134309818244D+02 Symmetry A" KE= 1.003162783485D+01 B after Tr= -0.024196 0.000000 -0.014019 Rot= 0.999992 0.000000 -0.003903 0.000000 Ang= -0.45 deg. Final structure in terms of initial Z-matrix: N C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.60508999 B2=1.33213118 B3=1.01153134 B4=1.01550338 B5=1.18776298 B6=1.02898679 B7=1.02888427 B8=1.02888427 A1=110.87834071 A2=125.05242489 A3=117.33650944 A4=115.64092005 A5=105.13541729 A6=113.12944667 A7=113.12944667 D1=0. D2=180. D3=180. D4=180. D5=-62.09580362 D6=62.09580362 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\22-J an-2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH5ON2(+1) N- protonated urea Cs\\1,1\N,0.0860695891,-0.0000000004,0.0555525306\C,0. 015851015,-0.0000000003,1.6591058398\N,1.2385527118,-0.0000000016,2.18 78534471\H,2.1004535496,-0.0000000025,1.6583984424\H,1.3085211718,-0.0 000000016,3.2009435383\O,-1.0764056345,0.0000000008,2.1257495038\H,-0. 8945185389,0.0000000006,-0.2563140135\H,0.5461345791,0.8361709499,-0.3 28844641\H,0.5461345774,-0.8361709516,-0.328844641\\Version=EM64L-G09R evD.01\State=1-A'\HF=-225.5885448\RMSD=1.515e-09\RMSF=1.720e-05\Dipole =1.4983883,0.,-1.8338734\Quadrupole=-1.1848747,-4.0175377,5.2024124,0. ,2.8960585,0.\PG=CS [SG(C1H3N2O1),X(H2)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 2 minutes 18.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:46:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/54329/Gau-23026.chk" ------------------------------- CH5ON2(+1) N-protonated urea Cs ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0750415456,-0.0000000004,0.0565414188 C,0,0.0048229716,-0.0000000003,1.660094728 N,0,1.2275246683,-0.0000000016,2.1888423353 H,0,2.0894255062,-0.0000000025,1.6593873306 H,0,1.2974931284,-0.0000000016,3.2019324265 O,0,-1.0874336779,0.0000000008,2.1267383919 H,0,-0.9055465823,0.0000000006,-0.2553251253 H,0,0.5351065356,0.8361709499,-0.3278557528 H,0,0.5351065339,-0.8361709516,-0.3278557528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6051 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.029 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0289 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0289 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3321 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1878 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0115 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0155 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 105.1354 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 113.1294 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.1294 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2332 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2332 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.7205 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8783 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.6409 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 133.4807 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.0524 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 117.3365 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 117.6111 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -62.0958 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 117.9042 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 62.0958 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -117.9042 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 7 0 0.075042 0.000000 0.056541 2 6 0 0.004823 0.000000 1.660095 3 7 0 1.227525 0.000000 2.188842 4 1 0 2.089426 0.000000 1.659387 5 1 0 1.297493 0.000000 3.201932 6 8 0 -1.087434 0.000000 2.126738 7 1 0 -0.905547 0.000000 -0.255325 8 1 0 0.535107 0.836171 -0.327856 9 1 0 0.535107 -0.836171 -0.327856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605090 0.000000 3 N 2.423824 1.332131 0.000000 4 H 2.574268 2.084603 1.011531 0.000000 5 H 3.374592 2.012029 1.015503 1.733956 0.000000 6 O 2.374250 1.187763 2.315791 3.211051 2.616088 7 H 1.028987 2.120756 3.244063 3.554713 4.099514 8 H 1.028884 2.220885 2.740875 2.657861 3.706726 9 H 1.028884 2.220885 2.740875 2.657861 3.706726 6 7 8 9 6 O 0.000000 7 H 2.388998 0.000000 8 H 3.058897 1.667310 0.000000 9 H 3.058897 1.667310 1.672342 0.000000 Stoichiometry CH5N2O(1+) Framework group CS[SG(CH3N2O),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.620585 -1.207513 0.000000 2 6 0 0.000000 0.272753 0.000000 3 7 0 1.331424 0.229353 0.000000 4 1 0 1.885086 -0.617201 0.000000 5 1 0 1.826901 1.115778 0.000000 6 8 0 -0.788800 1.160770 0.000000 7 1 0 -1.640509 -1.071247 0.000000 8 1 0 -0.368474 -1.751444 -0.836171 9 1 0 -0.368474 -1.751444 0.836171 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4662163 8.8799005 4.9362687 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5355679719 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 70 RedAO= T EigKep= 5.02D-03 NBF= 52 18 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 52 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/54329/Gau-23026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4768496. 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) = -225.588544793 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=4736746. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.20D-15 3.70D-09 XBig12= 2.64D+01 3.94D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.20D-15 3.70D-09 XBig12= 4.65D+00 4.53D-01. 27 vectors produced by pass 2 Test12= 3.20D-15 3.70D-09 XBig12= 3.10D-02 3.38D-02. 27 vectors produced by pass 3 Test12= 3.20D-15 3.70D-09 XBig12= 1.15D-04 2.53D-03. 27 vectors produced by pass 4 Test12= 3.20D-15 3.70D-09 XBig12= 1.05D-07 5.77D-05. 11 vectors produced by pass 5 Test12= 3.20D-15 3.70D-09 XBig12= 5.39D-11 1.48D-06. 3 vectors produced by pass 6 Test12= 3.20D-15 3.70D-09 XBig12= 3.37D-14 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 149 with 27 vectors. Isotropic polarizability for W= 0.000000 25.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.36246 -14.67484 -14.59110 -10.56483 -1.29624 Alpha occ. eigenvalues -- -1.20040 -1.14360 -0.85411 -0.80063 -0.79943 Alpha occ. eigenvalues -- -0.78600 -0.70942 -0.65018 -0.63808 -0.51333 Alpha occ. eigenvalues -- -0.49972 Alpha virt. eigenvalues -- -0.19440 -0.18135 -0.13146 -0.10339 -0.10023 Alpha virt. eigenvalues -- -0.09994 -0.03012 0.07199 0.16599 0.30155 Alpha virt. eigenvalues -- 0.32340 0.39691 0.43027 0.47238 0.47671 Alpha virt. eigenvalues -- 0.48402 0.53772 0.56436 0.60002 0.60880 Alpha virt. eigenvalues -- 0.64195 0.66445 0.66578 0.73600 0.82115 Alpha virt. eigenvalues -- 0.85587 1.01144 1.07625 1.13245 1.16951 Alpha virt. eigenvalues -- 1.17883 1.40773 1.43293 1.47068 1.54178 Alpha virt. eigenvalues -- 1.55321 1.66319 1.71214 1.76647 1.91825 Alpha virt. eigenvalues -- 1.98315 1.99842 2.08975 2.14476 2.20757 Alpha virt. eigenvalues -- 2.39220 2.47005 2.61847 2.73714 2.84623 Alpha virt. eigenvalues -- 3.49933 3.59817 3.84488 4.14464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.042883 0.104658 -0.122996 0.001660 0.003758 -0.082538 2 C 0.104658 4.233046 0.342721 -0.013251 -0.013583 0.656351 3 N -0.122996 0.342721 6.928957 0.304583 0.310024 -0.069332 4 H 0.001660 -0.013251 0.304583 0.326045 -0.014182 0.002036 5 H 0.003758 -0.013583 0.310024 -0.014182 0.288830 0.000111 6 O -0.082538 0.656351 -0.069332 0.002036 0.000111 7.820447 7 H 0.284320 -0.006212 0.003576 -0.000108 -0.000070 0.009124 8 H 0.287093 -0.003476 0.003215 -0.000035 -0.000083 0.000980 9 H 0.287093 -0.003476 0.003215 -0.000035 -0.000083 0.000980 7 8 9 1 N 0.284320 0.287093 0.287093 2 C -0.006212 -0.003476 -0.003476 3 N 0.003576 0.003215 0.003215 4 H -0.000108 -0.000035 -0.000035 5 H -0.000070 -0.000083 -0.000083 6 O 0.009124 0.000980 0.000980 7 H 0.275979 -0.008493 -0.008493 8 H -0.008493 0.294951 -0.012098 9 H -0.008493 -0.012098 0.294951 Mulliken charges: 1 1 N -0.805931 2 C 0.703222 3 N -0.703964 4 H 0.393286 5 H 0.425277 6 O -0.338160 7 H 0.450377 8 H 0.437946 9 H 0.437946 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.520338 2 C 0.703222 3 N 0.114600 6 O -0.338160 APT charges: 1 1 N -0.469750 2 C 1.414754 3 N -0.722430 4 H 0.292747 5 H 0.315371 6 O -0.639683 7 H 0.285711 8 H 0.261640 9 H 0.261640 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.339241 2 C 1.414754 3 N -0.114312 6 O -0.639683 Electronic spatial extent (au): = 256.0065 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4560 Y= -5.8405 Z= 0.0000 Tot= 6.0193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4674 YY= -13.0153 ZZ= -20.8470 XY= 5.7922 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9758 YY= 2.4279 ZZ= -5.4037 XY= 5.7922 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7999 YYY= -15.9960 ZZZ= 0.0000 XYY= 2.0694 XXY= -3.8717 XXZ= 0.0000 XZZ= -2.5525 YZZ= -4.8257 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7996 YYYY= -106.0069 ZZZZ= -19.9636 XXXY= 4.9220 XXXZ= 0.0000 YYYX= 4.1348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4389 XXZZ= -27.5261 YYZZ= -17.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4387 N-N= 1.295355679719D+02 E-N=-7.784620606213D+02 KE= 2.234626099482D+02 Symmetry A' KE= 2.134309820044D+02 Symmetry A" KE= 1.003162794387D+01 Exact polarizability: 31.693 -1.363 29.443 0.000 0.000 15.357 Approx polarizability: 48.062 -9.505 43.363 0.000 0.000 20.975 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 --- -19.5441 -12.8337 -10.0812 -0.0016 -0.0016 0.0005 Low frequencies --- 92.8929 319.6229 411.6569 Diagonal vibrational polarizability: 8.2103075 11.5333444 52.9520752 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 92.8646 319.6226 411.6568 Red. masses -- 1.0679 1.2768 2.5592 Frc consts -- 0.0054 0.0769 0.2555 IR Inten -- 0.1854 137.3631 7.2787 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 0.00 0.01 0.16 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.09 -0.09 0.11 0.00 3 7 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 4 1 0.00 0.00 0.03 0.00 0.00 -0.96 -0.35 -0.31 0.00 5 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.16 -0.31 0.00 6 8 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 0.17 0.00 7 1 0.00 0.00 0.56 0.00 0.00 0.04 0.11 -0.49 0.00 8 1 -0.44 0.25 -0.29 -0.05 -0.13 0.08 0.38 0.04 0.00 9 1 0.44 -0.25 -0.29 0.05 0.13 0.08 0.38 0.04 0.00 4 5 6 A' A" A' Frequencies -- 496.9317 538.3343 606.3570 Red. masses -- 4.6803 1.1948 3.0938 Frc consts -- 0.6810 0.2040 0.6702 IR Inten -- 6.5559 153.9901 94.2943 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.39 0.00 0.00 0.00 -0.02 -0.05 -0.11 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.11 0.15 0.27 0.00 3 7 0.02 -0.17 0.00 0.00 0.00 0.05 0.15 -0.02 0.00 4 1 -0.12 -0.26 0.00 0.00 0.00 -0.10 -0.29 -0.31 0.00 5 1 0.20 -0.27 0.00 0.00 0.00 -0.93 0.62 -0.27 0.00 6 8 -0.18 -0.18 0.00 0.00 0.00 -0.03 -0.19 -0.05 0.00 7 1 0.15 0.43 0.00 0.00 0.00 -0.13 -0.01 0.17 0.00 8 1 0.14 0.38 0.00 0.11 0.17 -0.09 -0.23 -0.17 0.00 9 1 0.14 0.38 0.00 -0.11 -0.17 -0.09 -0.23 -0.17 0.00 7 8 9 A" A' A" Frequencies -- 641.7812 973.3703 994.5393 Red. masses -- 1.9299 1.4559 1.5780 Frc consts -- 0.4683 0.8127 0.9196 IR Inten -- 5.1035 4.7054 25.2948 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 -0.13 0.04 0.00 0.00 0.00 0.12 2 6 0.00 0.00 0.24 0.00 0.02 0.00 0.00 0.00 -0.18 3 7 0.00 0.00 -0.09 0.12 -0.02 0.00 0.00 0.00 0.02 4 1 0.00 0.00 -0.55 0.28 0.08 0.00 0.00 0.00 0.03 5 1 0.00 0.00 0.58 0.01 0.04 0.00 0.00 0.00 0.05 6 8 0.00 0.00 -0.11 -0.04 -0.02 0.00 0.00 0.00 0.04 7 1 0.00 0.00 -0.17 -0.23 -0.69 0.00 0.00 0.00 -0.27 8 1 0.17 0.30 -0.11 0.36 0.22 0.04 0.26 0.58 -0.17 9 1 -0.17 -0.30 -0.11 0.36 0.22 -0.04 -0.26 -0.58 -0.17 10 11 12 A' A' A' Frequencies -- 1143.5411 1307.0629 1469.8084 Red. masses -- 1.6461 3.9331 1.1800 Frc consts -- 1.2682 3.9589 1.5019 IR Inten -- 9.4393 185.4915 192.9962 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.03 0.00 -0.03 0.04 0.00 0.05 0.10 0.00 2 6 -0.01 0.04 0.00 0.27 0.26 0.00 -0.01 0.00 0.00 3 7 0.07 -0.14 0.00 -0.24 -0.08 0.00 0.01 0.00 0.00 4 1 0.69 0.25 0.00 -0.04 0.07 0.00 -0.01 -0.01 0.00 5 1 -0.51 0.19 0.00 -0.79 0.21 0.00 -0.01 0.01 0.00 6 8 -0.09 0.09 0.00 0.08 -0.16 0.00 0.00 0.00 0.00 7 1 0.09 0.24 0.00 -0.05 -0.21 0.00 -0.06 -0.59 0.00 8 1 -0.13 -0.09 -0.02 0.11 0.05 0.05 -0.33 -0.41 0.20 9 1 -0.13 -0.09 0.02 0.11 0.05 -0.05 -0.33 -0.41 -0.20 13 14 15 A' A' A" Frequencies -- 1653.2679 1669.6980 1684.1904 Red. masses -- 1.1119 1.1046 1.0509 Frc consts -- 1.7906 1.8144 1.7562 IR Inten -- 152.6840 13.0026 61.6513 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.02 0.00 0.04 -0.02 0.00 0.00 0.00 -0.06 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 3 7 0.08 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 4 1 -0.42 -0.32 0.00 0.37 0.27 0.00 0.00 0.00 -0.01 5 1 -0.43 0.29 0.00 0.35 -0.24 0.00 0.00 0.00 0.01 6 8 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 -0.22 0.00 0.00 -0.28 0.00 0.00 0.00 0.75 8 1 -0.25 0.26 -0.26 -0.32 0.28 -0.29 0.46 0.05 0.07 9 1 -0.25 0.26 0.26 -0.32 0.28 0.29 -0.46 -0.05 0.07 16 17 18 A' A' A' Frequencies -- 2011.7884 3371.5065 3478.4662 Red. masses -- 10.4446 1.0283 1.0950 Frc consts -- 24.9062 6.8866 7.8064 IR Inten -- 397.0340 78.1105 130.5733 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 0.00 -0.02 -0.04 0.00 -0.07 0.04 0.00 2 6 0.62 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.17 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.14 0.08 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 5 1 0.16 -0.15 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 6 8 -0.28 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.32 0.00 0.55 -0.08 0.00 0.82 -0.11 0.00 8 1 0.00 0.09 -0.07 -0.15 0.30 0.48 0.09 -0.20 -0.32 9 1 0.00 0.09 0.07 -0.15 0.30 -0.48 0.09 -0.20 0.32 19 20 21 A" A' A' Frequencies -- 3480.8792 3566.1933 3680.4749 Red. masses -- 1.0949 1.0484 1.1059 Frc consts -- 7.8163 7.8556 8.8264 IR Inten -- 127.2038 156.0240 122.4856 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.05 0.01 0.00 -0.01 0.09 0.00 4 1 0.00 0.00 0.00 -0.32 0.50 0.00 0.43 -0.68 0.00 5 1 0.00 0.00 0.00 -0.39 -0.70 0.00 -0.29 -0.51 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.18 -0.37 -0.57 -0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.18 0.37 -0.57 -0.01 0.01 -0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 61.04019 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 172.43492 203.23890 365.60838 X 0.60844 0.79360 0.00000 Y 0.79360 -0.60844 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50230 0.42617 0.23690 Rotational constants (GHZ): 10.46622 8.87990 4.93627 Zero-point vibrational energy 200926.8 (Joules/Mol) 48.02265 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 133.61 459.87 592.28 714.97 774.54 (Kelvin) 872.41 923.38 1400.46 1430.92 1645.30 1880.57 2114.72 2378.68 2402.32 2423.17 2894.51 4850.84 5004.73 5008.20 5130.95 5295.38 Zero-point correction= 0.076529 (Hartree/Particle) Thermal correction to Energy= 0.081647 Thermal correction to Enthalpy= 0.082591 Thermal correction to Gibbs Free Energy= 0.049089 Sum of electronic and zero-point Energies= -225.512016 Sum of electronic and thermal Energies= -225.506898 Sum of electronic and thermal Enthalpies= -225.505954 Sum of electronic and thermal Free Energies= -225.539455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.234 16.780 70.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.247 Rotational 0.889 2.981 24.064 Vibrational 49.456 10.818 8.199 Vibration 1 0.602 1.954 3.599 Vibration 2 0.706 1.636 1.312 Vibration 3 0.776 1.445 0.921 Vibration 4 0.852 1.257 0.666 Vibration 5 0.893 1.165 0.569 Vibration 6 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.263328D-22 -22.579503 -51.991228 Total V=0 0.418123D+13 12.621304 29.061627 Vib (Bot) 0.346695D-34 -34.460053 -79.347204 Vib (Bot) 1 0.221291D+01 0.344964 0.794308 Vib (Bot) 2 0.588272D+00 -0.230422 -0.530567 Vib (Bot) 3 0.429248D+00 -0.367292 -0.845722 Vib (Bot) 4 0.331635D+00 -0.479339 -1.103719 Vib (Bot) 5 0.294769D+00 -0.530518 -1.221562 Vib (Bot) 6 0.244646D+00 -0.611462 -1.407944 Vib (V=0) 0.550497D+01 0.740755 1.705651 Vib (V=0) 1 0.276869D+01 0.442275 1.018375 Vib (V=0) 2 0.127205D+01 0.104505 0.240631 Vib (V=0) 3 0.115898D+01 0.064076 0.147540 Vib (V=0) 4 0.109999D+01 0.041387 0.095297 Vib (V=0) 5 0.108042D+01 0.033593 0.077351 Vib (V=0) 6 0.105664D+01 0.023928 0.055097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187447D+08 7.272879 16.746423 Rotational 0.405201D+05 4.607671 10.609553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000033470 0.000000000 0.000008864 2 6 0.000021622 0.000000000 -0.000008554 3 7 0.000023482 0.000000000 -0.000026016 4 1 -0.000000300 0.000000000 0.000010014 5 1 -0.000007012 0.000000000 -0.000021278 6 8 -0.000052472 0.000000000 0.000034151 7 1 0.000008807 0.000000000 -0.000001755 8 1 -0.000013799 -0.000003567 0.000002287 9 1 -0.000013799 0.000003567 0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052472 RMS 0.000017199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062160 RMS 0.000016376 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 --- 0.00050 0.00420 0.01581 0.03839 0.05827 Eigenvalues --- 0.06390 0.08178 0.11245 0.11618 0.12236 Eigenvalues --- 0.12426 0.13080 0.25322 0.27298 0.42344 Eigenvalues --- 0.42351 0.42579 0.46334 0.47213 0.56142 Eigenvalues --- 0.98370 Angle between quadratic step and forces= 43.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.13D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03318 -0.00001 0.00000 -0.00009 -0.00009 3.03309 R2 1.94450 -0.00001 0.00000 -0.00001 -0.00001 1.94449 R3 1.94431 -0.00001 0.00000 -0.00002 -0.00002 1.94429 R4 1.94431 -0.00001 0.00000 -0.00002 -0.00002 1.94429 R5 2.51736 0.00000 0.00000 0.00000 0.00000 2.51737 R6 2.24455 0.00006 0.00000 0.00006 0.00006 2.24460 R7 1.91152 -0.00001 0.00000 -0.00002 -0.00002 1.91150 R8 1.91902 -0.00002 0.00000 -0.00004 -0.00004 1.91898 A1 1.83496 0.00001 0.00000 0.00009 0.00009 1.83505 A2 1.97448 0.00000 0.00000 -0.00001 -0.00001 1.97447 A3 1.97448 0.00000 0.00000 -0.00001 -0.00001 1.97447 A4 1.88903 -0.00001 0.00000 -0.00008 -0.00008 1.88895 A5 1.88903 -0.00001 0.00000 -0.00008 -0.00008 1.88895 A6 1.89753 0.00000 0.00000 0.00007 0.00007 1.89760 A7 1.93519 -0.00004 0.00000 -0.00014 -0.00014 1.93505 A8 2.01831 0.00003 0.00000 0.00013 0.00013 2.01845 A9 2.32968 0.00001 0.00000 0.00001 0.00001 2.32969 A10 2.18258 0.00002 0.00000 0.00014 0.00014 2.18272 A11 2.04791 -0.00002 0.00000 -0.00012 -0.00012 2.04779 A12 2.05270 0.00000 0.00000 -0.00002 -0.00002 2.05268 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.08378 0.00000 0.00000 -0.00004 -0.00004 -1.08382 D4 2.05782 0.00000 0.00000 -0.00004 -0.00004 2.05778 D5 1.08378 0.00000 0.00000 0.00004 0.00004 1.08382 D6 -2.05782 0.00000 0.00000 0.00004 0.00004 -2.05778 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.121271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6051 -DE/DX = 0.0 ! ! R2 R(1,7) 1.029 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0289 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0289 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3321 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1878 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0115 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.1354 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.1294 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.1294 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2332 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2332 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.7205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8783 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.6409 -DE/DX = 0.0 ! ! A9 A(3,2,6) 133.4807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0524 -DE/DX = 0.0 ! ! A11 A(2,3,5) 117.3365 -DE/DX = 0.0 ! ! A12 A(4,3,5) 117.6111 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -62.0958 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 117.9042 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 62.0958 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -117.9042 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! 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0.01493366,-0.02291013,-0.00042949,-0.00221604,0.00165854,0.00062938,- 0.00120659,-0.00115856,-0.00083227,-0.00014612,0.00101584,-0.00022608, 0.00158968,0.00331195,-0.00607761,-0.00457212,0.01250601,0.00568960,-0 .00953550,0.01292566,0.00696979,-0.05994751,0.10830831,0.09693824\\-0. 00003347,0.,-0.00000886,-0.00002162,0.,0.00000855,-0.00002348,0.,0.000 02602,0.00000030,0.,-0.00001001,0.00000701,0.,0.00002128,0.00005247,0. ,-0.00003415,-0.00000881,0.,0.00000176,0.00001380,0.00000357,-0.000002 29,0.00001380,-0.00000357,-0.00000229\\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 1 minutes 1.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:46:17 2017.