Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/120187/Gau-22264.inp -scrdir=/tmp/webmo-5066/120187/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22265. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 18-Feb-2013 ****************************************** -------------------------------------------- #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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- CH4ON2 urea C2 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 Variables: B1 1.22389 B2 1.37792 B3 1.02721 B4 1.06033 B5 1.37792 B6 1.06033 B7 1.02721 A1 122.55761 A2 115.88676 A3 121.76544 A4 122.55761 A5 121.76544 A6 115.88676 D1 -14.73083 D2 -158.39286 D3 180. D4 -158.39286 D5 -14.73083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2239 estimate D2E/DX2 ! ! R2 R(1,3) 1.3779 estimate D2E/DX2 ! ! R3 R(1,6) 1.3779 estimate D2E/DX2 ! ! R4 R(3,4) 1.0272 estimate D2E/DX2 ! ! R5 R(3,5) 1.0603 estimate D2E/DX2 ! ! R6 R(6,7) 1.0603 estimate D2E/DX2 ! ! R7 R(6,8) 1.0272 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.5576 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.5576 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.8848 estimate D2E/DX2 ! ! A4 A(1,3,4) 115.8868 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.7654 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.7252 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.7654 estimate D2E/DX2 ! ! A8 A(1,6,8) 115.8868 estimate D2E/DX2 ! ! A9 A(7,6,8) 112.7252 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.7308 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -158.3929 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 165.2692 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 21.6071 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -158.3929 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -14.7308 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 21.6071 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 165.2692 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.223885 3 7 0 1.161384 0.000000 -0.741526 4 1 0 2.020353 0.234988 -0.229564 5 1 0 1.180815 0.331971 -1.748365 6 7 0 -1.161384 0.000000 -0.741526 7 1 0 -1.180815 -0.331971 -1.748365 8 1 0 -2.020353 -0.234988 -0.229564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223885 0.000000 3 N 1.377924 2.282905 0.000000 4 H 2.046887 2.499912 1.027206 0.000000 5 H 2.135722 3.215400 1.060334 1.738099 0.000000 6 N 1.377924 2.282905 2.322768 3.231219 2.570958 7 H 2.135722 3.215400 2.570958 3.588270 2.453185 8 H 2.046887 2.499912 3.231219 4.067947 3.588270 6 7 8 6 N 0.000000 7 H 1.060334 0.000000 8 H 1.027206 1.738099 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.142067 2 8 0 0.000000 0.000000 1.365952 3 7 0 0.000000 1.161384 -0.599459 4 1 0 -0.234988 2.020353 -0.087497 5 1 0 -0.331971 1.180815 -1.606298 6 7 0 0.000000 -1.161384 -0.599459 7 1 0 0.331971 -1.180815 -1.606298 8 1 0 0.234988 -2.020353 -0.087497 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1195203 10.2831119 5.3732228 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.8571129677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=3740822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.254995506 A.U. after 13 cycles Convg = 0.2422D-08 -V/T = 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09397 -14.35330 -14.35329 -10.30654 -1.02940 Alpha occ. eigenvalues -- -0.90542 -0.86688 -0.60755 -0.53654 -0.52008 Alpha occ. eigenvalues -- -0.45940 -0.41324 -0.39813 -0.26778 -0.26126 Alpha occ. eigenvalues -- -0.24655 Alpha virt. eigenvalues -- 0.05005 0.06014 0.11107 0.11343 0.14225 Alpha virt. eigenvalues -- 0.26626 0.33533 0.40942 0.56843 0.58152 Alpha virt. eigenvalues -- 0.60351 0.64882 0.68852 0.70166 0.73582 Alpha virt. eigenvalues -- 0.78798 0.83004 0.85691 0.85858 0.87918 Alpha virt. eigenvalues -- 0.90426 1.05147 1.05273 1.08301 1.15079 Alpha virt. eigenvalues -- 1.20403 1.36158 1.38586 1.43550 1.62080 Alpha virt. eigenvalues -- 1.73817 1.76380 1.82252 1.85042 1.85289 Alpha virt. eigenvalues -- 1.98883 2.03541 2.16027 2.16591 2.23830 Alpha virt. eigenvalues -- 2.30199 2.49709 2.55964 2.57869 2.67866 Alpha virt. eigenvalues -- 2.88823 3.01592 3.07825 3.75282 3.81327 Alpha virt. eigenvalues -- 4.06512 4.35844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114000 0.651856 0.282641 -0.011210 -0.008821 0.282641 2 O 0.651856 8.041096 -0.097158 0.005398 0.003237 -0.097158 3 N 0.282641 -0.097158 7.112356 0.299631 0.281462 -0.134452 4 H -0.011210 0.005398 0.299631 0.381231 -0.023077 0.006196 5 H -0.008821 0.003237 0.281462 -0.023077 0.428051 0.004263 6 N 0.282641 -0.097158 -0.134452 0.006196 0.004263 7.112356 7 H -0.008821 0.003237 0.004263 -0.000234 -0.001047 0.281462 8 H -0.011210 0.005398 0.006196 -0.000198 -0.000234 0.299631 7 8 1 C -0.008821 -0.011210 2 O 0.003237 0.005398 3 N 0.004263 0.006196 4 H -0.000234 -0.000198 5 H -0.001047 -0.000234 6 N 0.281462 0.299631 7 H 0.428051 -0.023077 8 H -0.023077 0.381231 Mulliken atomic charges: 1 1 C 0.708923 2 O -0.515906 3 N -0.754937 4 H 0.342263 5 H 0.316166 6 N -0.754937 7 H 0.316166 8 H 0.342263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.708923 2 O -0.515906 3 N -0.096508 6 N -0.096508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 246.6481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9958 Tot= 3.9958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8412 YY= -16.8276 ZZ= -23.8836 XY= -3.1996 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9904 YY= 5.0232 ZZ= -2.0328 XY= -3.1996 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7082 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3475 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6828 XYZ= 2.6814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7184 YYYY= -105.1306 ZZZZ= -114.8014 XXXY= 1.8181 XXXZ= 0.0000 YYYX= -7.4493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.2225 XXZZ= -24.6158 YYZZ= -39.8871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.9050 N-N= 1.228571129677D+02 E-N=-7.729850220280D+02 KE= 2.230353165207D+02 Symmetry A KE= 1.574304541394D+02 Symmetry B KE= 6.560486238127D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.007707329 2 8 0.000000000 0.000000000 -0.001487476 3 7 0.022057357 0.012225978 -0.034987548 4 1 -0.014431194 -0.003458709 -0.003505866 5 1 -0.004866273 -0.010351351 0.035383487 6 7 -0.022057357 -0.012225978 -0.034987548 7 1 0.004866273 0.010351351 0.035383487 8 1 0.014431194 0.003458709 -0.003505866 ------------------------------------------------------------------- Cartesian Forces: Max 0.035383487 RMS 0.017093549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036928094 RMS 0.011783382 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01984 0.01984 0.01984 0.03281 0.03281 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.38479 0.38479 0.43208 0.43208 Eigenvalues --- 0.49484 0.49484 0.93682 RFO step: Lambda=-9.08816916D-03 EMin= 1.98380611D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03577598 RMS(Int)= 0.00115982 Iteration 2 RMS(Cart)= 0.00112119 RMS(Int)= 0.00057924 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00057924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057924 ClnCor: largest displacement from symmetrization is 1.51D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31281 -0.00149 0.00000 -0.00157 -0.00157 2.31123 R2 2.60390 0.00400 0.00000 0.00794 0.00794 2.61184 R3 2.60390 0.00400 0.00000 0.00794 0.00794 2.61184 R4 1.94114 -0.01461 0.00000 -0.03311 -0.03311 1.90803 R5 2.00374 -0.03693 0.00000 -0.09376 -0.09376 1.90998 R6 2.00374 -0.03693 0.00000 -0.09376 -0.09376 1.90998 R7 1.94114 -0.01461 0.00000 -0.03311 -0.03311 1.90803 A1 2.13903 0.00088 0.00000 0.00341 0.00341 2.14244 A2 2.13903 0.00088 0.00000 0.00341 0.00341 2.14244 A3 2.00512 -0.00176 0.00000 -0.00681 -0.00681 1.99831 A4 2.02261 -0.00383 0.00000 -0.03042 -0.03143 1.99118 A5 2.12521 -0.00426 0.00000 -0.03277 -0.03374 2.09147 A6 1.96743 0.00547 0.00000 0.02309 0.02183 1.98925 A7 2.12521 -0.00426 0.00000 -0.03277 -0.03374 2.09147 A8 2.02261 -0.00383 0.00000 -0.03042 -0.03143 1.99118 A9 1.96743 0.00547 0.00000 0.02309 0.02183 1.98925 D1 -0.25710 -0.00080 0.00000 -0.01452 -0.01417 -0.27127 D2 -2.76448 0.00168 0.00000 0.04478 0.04443 -2.72005 D3 2.88449 -0.00080 0.00000 -0.01452 -0.01417 2.87032 D4 0.37712 0.00168 0.00000 0.04478 0.04443 0.42154 D5 -2.76448 0.00168 0.00000 0.04478 0.04443 -2.72005 D6 -0.25710 -0.00080 0.00000 -0.01452 -0.01417 -0.27127 D7 0.37712 0.00168 0.00000 0.04478 0.04443 0.42154 D8 2.88449 -0.00080 0.00000 -0.01452 -0.01417 2.87032 Item Value Threshold Converged? Maximum Force 0.036928 0.000450 NO RMS Force 0.011783 0.000300 NO Maximum Displacement 0.079443 0.001800 NO RMS Displacement 0.035744 0.001200 NO Predicted change in Energy=-4.687264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.013719 2 8 0 0.000000 0.000000 1.209333 3 7 0 1.162320 -0.012214 -0.761469 4 1 0 1.991877 0.226080 -0.237525 5 1 0 1.156121 0.346623 -1.706325 6 7 0 -1.162320 0.012214 -0.761469 7 1 0 -1.156121 -0.346623 -1.706325 8 1 0 -1.991877 -0.226080 -0.237525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223053 0.000000 3 N 1.382124 2.288056 0.000000 4 H 2.017120 2.472263 1.009686 0.000000 5 H 2.078864 3.155603 1.010720 1.694223 0.000000 6 N 1.382124 2.288056 2.324768 3.204561 2.525816 7 H 2.078864 3.155603 2.525816 3.520689 2.413929 8 H 2.017120 2.472263 3.204561 4.009332 3.520689 6 7 8 6 N 0.000000 7 H 1.010720 0.000000 8 H 1.009686 1.694223 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.141153 2 8 0 0.000000 0.000000 1.364206 3 7 0 0.000000 1.162384 -0.606597 4 1 0 -0.246998 1.989391 -0.082653 5 1 0 -0.358753 1.152415 -1.551453 6 7 0 0.000000 -1.162384 -0.606597 7 1 0 0.358753 -1.152415 -1.551453 8 1 0 0.246998 -1.989391 -0.082653 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1522104 10.3398752 5.4012829 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4855659372 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3740822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.259931852 A.U. after 12 cycles Convg = 0.6693D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.006619401 2 8 0.000000000 0.000000000 -0.001771117 3 7 0.004465083 -0.001270991 -0.003905965 4 1 -0.000144467 -0.000294265 0.001890916 5 1 -0.001688849 0.001185442 -0.000409094 6 7 -0.004465083 0.001270991 -0.003905965 7 1 0.001688849 -0.001185442 -0.000409094 8 1 0.000144467 0.000294265 0.001890916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619401 RMS 0.002387353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003526564 RMS 0.001537420 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.94D-03 DEPred=-4.69D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5214D-01 Trust test= 1.05D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01961 0.01984 0.01984 0.03608 0.03681 Eigenvalues --- 0.15025 0.16000 0.16000 0.16002 0.24938 Eigenvalues --- 0.25000 0.38479 0.40374 0.43208 0.44069 Eigenvalues --- 0.49484 0.50448 0.93683 RFO step: Lambda=-3.50718016D-04 EMin= 1.96075693D-02 Quartic linear search produced a step of 0.03542. Iteration 1 RMS(Cart)= 0.02096496 RMS(Int)= 0.00050268 Iteration 2 RMS(Cart)= 0.00043299 RMS(Int)= 0.00016019 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016019 ClnCor: largest displacement from symmetrization is 9.45D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31123 -0.00177 -0.00006 -0.00195 -0.00201 2.30923 R2 2.61184 0.00353 0.00028 0.00733 0.00761 2.61945 R3 2.61184 0.00353 0.00028 0.00733 0.00761 2.61945 R4 1.90803 0.00079 -0.00117 0.00206 0.00089 1.90892 R5 1.90998 0.00081 -0.00332 0.00269 -0.00063 1.90936 R6 1.90998 0.00081 -0.00332 0.00269 -0.00063 1.90936 R7 1.90803 0.00079 -0.00117 0.00206 0.00089 1.90892 A1 2.14244 0.00051 0.00012 0.00209 0.00221 2.14465 A2 2.14244 0.00051 0.00012 0.00209 0.00221 2.14465 A3 1.99831 -0.00103 -0.00024 -0.00419 -0.00443 1.99388 A4 1.99118 -0.00141 -0.00111 -0.01265 -0.01403 1.97714 A5 2.09147 -0.00196 -0.00120 -0.01601 -0.01747 2.07400 A6 1.98925 0.00208 0.00077 0.00826 0.00868 1.99794 A7 2.09147 -0.00196 -0.00120 -0.01601 -0.01747 2.07400 A8 1.99118 -0.00141 -0.00111 -0.01265 -0.01403 1.97714 A9 1.98925 0.00208 0.00077 0.00826 0.00868 1.99794 D1 -0.27127 0.00002 -0.00050 0.01290 0.01250 -0.25877 D2 -2.72005 0.00103 0.00157 0.03841 0.03989 -2.68016 D3 2.87032 0.00002 -0.00050 0.01290 0.01250 2.88282 D4 0.42154 0.00103 0.00157 0.03841 0.03989 0.46143 D5 -2.72005 0.00103 0.00157 0.03841 0.03989 -2.68016 D6 -0.27127 0.00002 -0.00050 0.01290 0.01250 -0.25877 D7 0.42154 0.00103 0.00157 0.03841 0.03989 0.46143 D8 2.87032 0.00002 -0.00050 0.01290 0.01250 2.88282 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.058755 0.001800 NO RMS Displacement 0.021039 0.001200 NO Predicted change in Energy=-1.937895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.016854 2 8 0 0.000000 0.000000 1.205137 3 7 0 1.163990 -0.016636 -0.769363 4 1 0 1.989576 0.209032 -0.232802 5 1 0 1.148548 0.377715 -1.699488 6 7 0 -1.163990 0.016636 -0.769363 7 1 0 -1.148548 -0.377715 -1.699488 8 1 0 -1.989576 -0.209032 -0.232802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221991 0.000000 3 N 1.386153 2.292117 0.000000 4 H 2.012148 2.463691 1.010156 0.000000 5 H 2.071976 3.146216 1.010387 1.699102 0.000000 6 N 1.386153 2.292117 2.328218 3.204668 2.518600 7 H 2.071976 3.146216 2.518600 3.513298 2.418124 8 H 2.012148 2.463691 3.204668 4.001053 3.513298 6 7 8 6 N 0.000000 7 H 1.010387 0.000000 8 H 1.010156 1.699102 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.142386 2 8 0 0.000000 0.000000 1.364377 3 7 0 0.000000 1.164109 -0.610123 4 1 0 -0.237443 1.986386 -0.073562 5 1 0 -0.394090 1.143033 -1.540247 6 7 0 0.000000 -1.164109 -0.610123 7 1 0 0.394090 -1.143033 -1.540247 8 1 0 0.237443 -1.986386 -0.073562 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1264110 10.3210342 5.3948807 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.3916126120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3740822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.260222606 A.U. after 11 cycles Convg = 0.3324D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.003431865 2 8 0.000000000 0.000000000 -0.001188817 3 7 0.001083937 -0.001725923 -0.000969868 4 1 0.000336946 0.000137034 0.000591438 5 1 -0.000362911 0.001414844 -0.000743093 6 7 -0.001083937 0.001725923 -0.000969868 7 1 0.000362911 -0.001414844 -0.000743093 8 1 -0.000336946 -0.000137034 0.000591438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431865 RMS 0.001112716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497274 RMS 0.000799942 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.91D-04 DEPred=-1.94D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7324D-01 Trust test= 1.50D+00 RLast= 9.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.01984 0.01984 0.03221 0.03895 Eigenvalues --- 0.15445 0.16000 0.16000 0.16998 0.24695 Eigenvalues --- 0.25000 0.38479 0.41698 0.43208 0.44996 Eigenvalues --- 0.47428 0.49484 0.93088 RFO step: Lambda=-1.25804836D-04 EMin= 1.06016137D-02 Quartic linear search produced a step of 1.21243. Iteration 1 RMS(Cart)= 0.03969505 RMS(Int)= 0.00189792 Iteration 2 RMS(Cart)= 0.00159725 RMS(Int)= 0.00067729 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00067728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067728 ClnCor: largest displacement from symmetrization is 8.75D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30923 -0.00119 -0.00243 -0.00108 -0.00351 2.30572 R2 2.61945 0.00150 0.00923 0.00031 0.00954 2.62899 R3 2.61945 0.00150 0.00923 0.00031 0.00954 2.62899 R4 1.90892 0.00062 0.00108 0.00090 0.00197 1.91089 R5 1.90936 0.00124 -0.00076 0.00348 0.00272 1.91207 R6 1.90936 0.00124 -0.00076 0.00348 0.00272 1.91207 R7 1.90892 0.00062 0.00108 0.00090 0.00197 1.91089 A1 2.14465 0.00034 0.00268 0.00118 0.00387 2.14852 A2 2.14465 0.00034 0.00268 0.00118 0.00387 2.14852 A3 1.99388 -0.00069 -0.00537 -0.00237 -0.00774 1.98614 A4 1.97714 -0.00032 -0.01701 -0.00129 -0.01940 1.95775 A5 2.07400 -0.00087 -0.02118 -0.00550 -0.02773 2.04626 A6 1.99794 0.00035 0.01053 -0.01206 -0.00304 1.99490 A7 2.07400 -0.00087 -0.02118 -0.00550 -0.02773 2.04626 A8 1.97714 -0.00032 -0.01701 -0.00129 -0.01940 1.95775 A9 1.99794 0.00035 0.01053 -0.01206 -0.00304 1.99490 D1 -0.25877 -0.00008 0.01516 0.00308 0.01872 -0.24005 D2 -2.68016 0.00085 0.04836 0.03251 0.08038 -2.59978 D3 2.88282 -0.00008 0.01516 0.00308 0.01872 2.90154 D4 0.46143 0.00085 0.04836 0.03251 0.08038 0.54181 D5 -2.68016 0.00085 0.04836 0.03251 0.08038 -2.59978 D6 -0.25877 -0.00008 0.01516 0.00308 0.01872 -0.24005 D7 0.46143 0.00085 0.04836 0.03251 0.08038 0.54181 D8 2.88282 -0.00008 0.01516 0.00308 0.01872 2.90154 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.114667 0.001800 NO RMS Displacement 0.039883 0.001200 NO Predicted change in Energy=-1.871381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.023312 2 8 0 0.000000 0.000000 1.196821 3 7 0 1.165125 -0.026138 -0.783076 4 1 0 1.986320 0.178137 -0.229509 5 1 0 1.142615 0.438394 -1.681682 6 7 0 -1.165125 0.026138 -0.783076 7 1 0 -1.142615 -0.438394 -1.681682 8 1 0 -1.986320 -0.178137 -0.229509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220132 0.000000 3 N 1.391201 2.297431 0.000000 4 H 2.004923 2.451860 1.011200 0.000000 5 H 2.061055 3.127864 1.011825 1.699523 0.000000 6 N 1.391201 2.297431 2.330836 3.203302 2.510600 7 H 2.061055 3.127864 2.510600 3.504161 2.447658 8 H 2.004923 2.451860 3.203302 3.988584 3.504161 6 7 8 6 N 0.000000 7 H 1.011825 0.000000 8 H 1.011200 1.699523 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.143899 2 8 0 0.000000 0.000000 1.364031 3 7 0 0.000000 1.165418 -0.615865 4 1 0 -0.222642 1.981825 -0.062298 5 1 0 -0.463910 1.132495 -1.514471 6 7 0 0.000000 -1.165418 -0.615865 7 1 0 0.463910 -1.132495 -1.514471 8 1 0 0.222642 -1.981825 -0.062298 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0939341 10.2984016 5.3925186 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2853557555 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3740822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.260429614 A.U. after 11 cycles Convg = 0.4446D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000305532 2 8 0.000000000 0.000000000 0.000241746 3 7 -0.001529849 -0.000976146 0.000827643 4 1 0.000672338 0.000411886 -0.000469755 5 1 0.000637922 0.000638423 -0.000325995 6 7 0.001529849 0.000976146 0.000827643 7 1 -0.000637922 -0.000638423 -0.000325995 8 1 -0.000672338 -0.000411886 -0.000469755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529849 RMS 0.000696261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000920181 RMS 0.000428947 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.07D-04 DEPred=-1.87D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.4853D-01 5.1843D-01 Trust test= 1.11D+00 RLast= 1.73D-01 DXMaxT set to 5.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00951 0.01984 0.01984 0.03370 0.04330 Eigenvalues --- 0.15617 0.16000 0.16000 0.19111 0.24605 Eigenvalues --- 0.25000 0.38479 0.39917 0.43208 0.43838 Eigenvalues --- 0.48197 0.49484 0.93276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.72901563D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07667 -0.07667 Iteration 1 RMS(Cart)= 0.00644093 RMS(Int)= 0.00006504 Iteration 2 RMS(Cart)= 0.00004297 RMS(Int)= 0.00004623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004623 ClnCor: largest displacement from symmetrization is 3.19D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30572 0.00024 -0.00027 0.00021 -0.00006 2.30566 R2 2.62899 -0.00021 0.00073 0.00001 0.00075 2.62973 R3 2.62899 -0.00021 0.00073 0.00001 0.00075 2.62973 R4 1.91089 0.00037 0.00015 0.00092 0.00107 1.91196 R5 1.91207 0.00057 0.00021 0.00136 0.00157 1.91364 R6 1.91207 0.00057 0.00021 0.00136 0.00157 1.91364 R7 1.91089 0.00037 0.00015 0.00092 0.00107 1.91196 A1 2.14852 0.00020 0.00030 0.00086 0.00116 2.14968 A2 2.14852 0.00020 0.00030 0.00086 0.00116 2.14968 A3 1.98614 -0.00040 -0.00059 -0.00173 -0.00232 1.98382 A4 1.95775 0.00071 -0.00149 0.00258 0.00102 1.95877 A5 2.04626 0.00030 -0.00213 0.00003 -0.00217 2.04410 A6 1.99490 -0.00092 -0.00023 -0.00626 -0.00660 1.98830 A7 2.04626 0.00030 -0.00213 0.00003 -0.00217 2.04410 A8 1.95775 0.00071 -0.00149 0.00258 0.00102 1.95877 A9 1.99490 -0.00092 -0.00023 -0.00626 -0.00660 1.98830 D1 -0.24005 -0.00009 0.00144 0.00042 0.00189 -0.23816 D2 -2.59978 0.00021 0.00616 0.00729 0.01342 -2.58636 D3 2.90154 -0.00009 0.00144 0.00042 0.00189 2.90343 D4 0.54181 0.00021 0.00616 0.00729 0.01342 0.55523 D5 -2.59978 0.00021 0.00616 0.00729 0.01342 -2.58636 D6 -0.24005 -0.00009 0.00144 0.00042 0.00189 -0.23816 D7 0.54181 0.00021 0.00616 0.00729 0.01342 0.55523 D8 2.90154 -0.00009 0.00144 0.00042 0.00189 2.90343 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.018308 0.001800 NO RMS Displacement 0.006442 0.001200 NO Predicted change in Energy=-1.332926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.023084 2 8 0 0.000000 0.000000 1.197018 3 7 0 1.164537 -0.027689 -0.784415 4 1 0 1.987883 0.173750 -0.231973 5 1 0 1.143192 0.448082 -1.678091 6 7 0 -1.164537 0.027689 -0.784415 7 1 0 -1.143192 -0.448082 -1.678091 8 1 0 -1.987883 -0.173750 -0.231973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220101 0.000000 3 N 1.391596 2.298475 0.000000 4 H 2.006366 2.454360 1.011766 0.000000 5 H 2.060756 3.126326 1.012655 1.697061 0.000000 6 N 1.391596 2.298475 2.329732 3.203791 2.510179 7 H 2.060756 3.126326 2.510179 3.504507 2.455742 8 H 2.006366 2.454360 3.203791 3.990924 3.504507 6 7 8 6 N 0.000000 7 H 1.012655 0.000000 8 H 1.011766 1.697061 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144551 2 8 0 0.000000 0.000000 1.364652 3 7 0 0.000000 1.164866 -0.616781 4 1 0 -0.220953 1.983192 -0.064339 5 1 0 -0.475130 1.132218 -1.510456 6 7 0 0.000000 -1.164866 -0.616781 7 1 0 0.475130 -1.132218 -1.510456 8 1 0 0.220953 -1.983192 -0.064339 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0804342 10.2997992 5.3917897 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2564942836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=3740822. SCF Done: E(RB3LYP) = -225.260447371 A.U. after 9 cycles Convg = 0.1526D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000269146 2 8 0.000000000 0.000000000 0.000017073 3 7 -0.000718019 -0.000323206 0.000363770 4 1 0.000163829 0.000183968 -0.000301410 5 1 0.000289015 0.000140118 0.000063676 6 7 0.000718019 0.000323206 0.000363770 7 1 -0.000289015 -0.000140118 0.000063676 8 1 -0.000163829 -0.000183968 -0.000301410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718019 RMS 0.000295446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413901 RMS 0.000186707 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.78D-05 DEPred=-1.33D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.7190D-01 8.7451D-02 Trust test= 1.33D+00 RLast= 2.92D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00982 0.01984 0.01984 0.03202 0.04384 Eigenvalues --- 0.13458 0.15629 0.16000 0.16000 0.24154 Eigenvalues --- 0.25000 0.38479 0.41166 0.43208 0.44855 Eigenvalues --- 0.49484 0.50000 0.93332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.19984161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58701 -0.64619 0.05918 Iteration 1 RMS(Cart)= 0.00195062 RMS(Int)= 0.00003316 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00003288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003288 ClnCor: largest displacement from symmetrization is 9.89D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30566 0.00002 0.00017 -0.00023 -0.00006 2.30560 R2 2.62973 -0.00029 -0.00013 -0.00038 -0.00051 2.62923 R3 2.62973 -0.00029 -0.00013 -0.00038 -0.00051 2.62923 R4 1.91196 0.00001 0.00051 -0.00035 0.00016 1.91212 R5 1.91364 0.00001 0.00076 -0.00056 0.00020 1.91384 R6 1.91364 0.00001 0.00076 -0.00056 0.00020 1.91384 R7 1.91196 0.00001 0.00051 -0.00035 0.00016 1.91212 A1 2.14968 0.00009 0.00045 0.00019 0.00064 2.15033 A2 2.14968 0.00009 0.00045 0.00019 0.00064 2.15033 A3 1.98382 -0.00018 -0.00090 -0.00038 -0.00128 1.98253 A4 1.95877 0.00031 0.00174 -0.00031 0.00149 1.96026 A5 2.04410 0.00014 0.00037 -0.00062 -0.00020 2.04390 A6 1.98830 -0.00041 -0.00369 -0.00080 -0.00442 1.98387 A7 2.04410 0.00014 0.00037 -0.00062 -0.00020 2.04390 A8 1.95877 0.00031 0.00174 -0.00031 0.00149 1.96026 A9 1.98830 -0.00041 -0.00369 -0.00080 -0.00442 1.98387 D1 -0.23816 -0.00007 0.00000 -0.00157 -0.00159 -0.23975 D2 -2.58636 0.00007 0.00312 0.00069 0.00384 -2.58252 D3 2.90343 -0.00007 0.00000 -0.00157 -0.00159 2.90184 D4 0.55523 0.00007 0.00312 0.00069 0.00384 0.55907 D5 -2.58636 0.00007 0.00312 0.00069 0.00384 -2.58252 D6 -0.23816 -0.00007 0.00000 -0.00157 -0.00159 -0.23975 D7 0.55523 0.00007 0.00312 0.00069 0.00384 0.55907 D8 2.90343 -0.00007 0.00000 -0.00157 -0.00159 2.90184 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000187 0.000300 YES Maximum Displacement 0.003820 0.001800 NO RMS Displacement 0.001951 0.001200 NO Predicted change in Energy=-3.309005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.022502 2 8 0 0.000000 0.000000 1.197569 3 7 0 1.163797 -0.028729 -0.784434 4 1 0 1.988453 0.173265 -0.233995 5 1 0 1.143189 0.450088 -1.676617 6 7 0 -1.163797 0.028729 -0.784434 7 1 0 -1.143189 -0.450088 -1.676617 8 1 0 -1.988453 -0.173265 -0.233995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220071 0.000000 3 N 1.391326 2.298605 0.000000 4 H 2.007161 2.456286 1.011851 0.000000 5 H 2.060475 3.125766 1.012759 1.694775 0.000000 6 N 1.391326 2.298605 2.328302 3.203209 2.509127 7 H 2.060475 3.125766 2.509127 3.503842 2.457202 8 H 2.007161 2.456286 3.203209 3.991974 3.503842 6 7 8 6 N 0.000000 7 H 1.012759 0.000000 8 H 1.011851 1.694775 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144928 2 8 0 0.000000 0.000000 1.364999 3 7 0 0.000000 1.164151 -0.617004 4 1 0 -0.222284 1.983571 -0.066565 5 1 0 -0.478163 1.131734 -1.509187 6 7 0 0.000000 -1.164151 -0.617004 7 1 0 0.478163 -1.131734 -1.509187 8 1 0 0.222284 -1.983571 -0.066565 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0748956 10.3079461 5.3933931 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2665319019 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=3740822. SCF Done: E(RB3LYP) = -225.260450795 A.U. after 8 cycles Convg = 0.3330D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000047280 2 8 0.000000000 0.000000000 -0.000003579 3 7 0.000017185 -0.000058252 0.000048000 4 1 0.000006420 0.000019695 -0.000024165 5 1 0.000010364 0.000005096 0.000001594 6 7 -0.000017185 0.000058252 0.000048000 7 1 -0.000010364 -0.000005096 0.000001594 8 1 -0.000006420 -0.000019695 -0.000024165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058252 RMS 0.000026245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048736 RMS 0.000017890 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.42D-06 DEPred=-3.31D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.7190D-01 3.2283D-02 Trust test= 1.03D+00 RLast= 1.08D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00985 0.01984 0.01984 0.03012 0.04402 Eigenvalues --- 0.12942 0.15617 0.16000 0.16000 0.24588 Eigenvalues --- 0.25000 0.38479 0.40723 0.43208 0.44535 Eigenvalues --- 0.47943 0.49484 0.93485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.37196752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05931 -0.06651 0.00408 0.00312 Iteration 1 RMS(Cart)= 0.00030699 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000214 ClnCor: largest displacement from symmetrization is 2.96D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.30560 0.00000 0.00001 -0.00001 0.00000 2.30560 R2 2.62923 0.00001 -0.00007 0.00007 0.00001 2.62924 R3 2.62923 0.00001 -0.00007 0.00007 0.00001 2.62924 R4 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 R5 1.91384 0.00000 -0.00001 0.00003 0.00002 1.91386 R6 1.91384 0.00000 -0.00001 0.00003 0.00002 1.91386 R7 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A1 2.15033 -0.00002 0.00002 -0.00011 -0.00009 2.15023 A2 2.15033 -0.00002 0.00002 -0.00011 -0.00009 2.15023 A3 1.98253 0.00005 -0.00004 0.00022 0.00019 1.98272 A4 1.96026 0.00002 0.00014 -0.00004 0.00011 1.96036 A5 2.04390 -0.00001 0.00009 -0.00019 -0.00010 2.04380 A6 1.98387 -0.00002 -0.00021 -0.00015 -0.00035 1.98352 A7 2.04390 -0.00001 0.00009 -0.00019 -0.00010 2.04380 A8 1.96026 0.00002 0.00014 -0.00004 0.00011 1.96036 A9 1.98387 -0.00002 -0.00021 -0.00015 -0.00035 1.98352 D1 -0.23975 -0.00002 -0.00017 -0.00060 -0.00077 -0.24053 D2 -2.58252 0.00000 -0.00012 -0.00013 -0.00025 -2.58277 D3 2.90184 -0.00002 -0.00017 -0.00060 -0.00077 2.90107 D4 0.55907 0.00000 -0.00012 -0.00013 -0.00025 0.55882 D5 -2.58252 0.00000 -0.00012 -0.00013 -0.00025 -2.58277 D6 -0.23975 -0.00002 -0.00017 -0.00060 -0.00077 -0.24053 D7 0.55907 0.00000 -0.00012 -0.00013 -0.00025 0.55882 D8 2.90184 -0.00002 -0.00017 -0.00060 -0.00077 2.90107 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-4.783528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2201 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3913 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0119 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0128 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0128 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0119 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.2046 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.2046 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.5908 -DE/DX = 0.0 ! ! A4 A(1,3,4) 112.3144 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.1067 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.6675 -DE/DX = 0.0 ! ! A7 A(1,6,7) 117.1067 -DE/DX = 0.0 ! ! A8 A(1,6,8) 112.3144 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.6675 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -13.7369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -147.9677 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 166.2631 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 32.0323 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -147.9677 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -13.7369 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 32.0323 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 166.2631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.022502 2 8 0 0.000000 0.000000 1.197569 3 7 0 1.163797 -0.028729 -0.784434 4 1 0 1.988453 0.173265 -0.233995 5 1 0 1.143189 0.450088 -1.676617 6 7 0 -1.163797 0.028729 -0.784434 7 1 0 -1.143189 -0.450088 -1.676617 8 1 0 -1.988453 -0.173265 -0.233995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220071 0.000000 3 N 1.391326 2.298605 0.000000 4 H 2.007161 2.456286 1.011851 0.000000 5 H 2.060475 3.125766 1.012759 1.694775 0.000000 6 N 1.391326 2.298605 2.328302 3.203209 2.509127 7 H 2.060475 3.125766 2.509127 3.503842 2.457202 8 H 2.007161 2.456286 3.203209 3.991974 3.503842 6 7 8 6 N 0.000000 7 H 1.012759 0.000000 8 H 1.011851 1.694775 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144928 2 8 0 0.000000 0.000000 1.364999 3 7 0 0.000000 1.164151 -0.617004 4 1 0 -0.222284 1.983571 -0.066565 5 1 0 -0.478163 1.131734 -1.509187 6 7 0 0.000000 -1.164151 -0.617004 7 1 0 0.478163 -1.131734 -1.509187 8 1 0 0.222284 -1.983571 -0.066565 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0748956 10.3079461 5.3933931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10278 -14.34912 -14.34912 -10.30865 -1.03627 Alpha occ. eigenvalues -- -0.91472 -0.87608 -0.60506 -0.54147 -0.53044 Alpha occ. eigenvalues -- -0.46032 -0.41575 -0.40626 -0.27461 -0.27341 Alpha occ. eigenvalues -- -0.25009 Alpha virt. eigenvalues -- 0.05146 0.06277 0.12164 0.12739 0.14953 Alpha virt. eigenvalues -- 0.25441 0.33414 0.38602 0.56489 0.59862 Alpha virt. eigenvalues -- 0.60886 0.65167 0.68849 0.69606 0.73538 Alpha virt. eigenvalues -- 0.81417 0.81583 0.87791 0.88295 0.89332 Alpha virt. eigenvalues -- 0.91750 1.00120 1.04643 1.05381 1.09133 Alpha virt. eigenvalues -- 1.20950 1.34805 1.40835 1.41536 1.60647 Alpha virt. eigenvalues -- 1.73682 1.77719 1.80758 1.84440 1.85834 Alpha virt. eigenvalues -- 1.97823 2.02317 2.19738 2.20477 2.24152 Alpha virt. eigenvalues -- 2.33907 2.51146 2.53841 2.57335 2.67728 Alpha virt. eigenvalues -- 2.86826 2.98819 3.06836 3.77034 3.82028 Alpha virt. eigenvalues -- 4.04589 4.33133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156118 0.646436 0.295997 -0.012912 -0.013062 0.295997 2 O 0.646436 8.026380 -0.095833 0.006326 0.003186 -0.095833 3 N 0.295997 -0.095833 7.076774 0.300184 0.290641 -0.136054 4 H -0.012912 0.006326 0.300184 0.382767 -0.022567 0.006810 5 H -0.013062 0.003186 0.290641 -0.022567 0.414207 0.004775 6 N 0.295997 -0.095833 -0.136054 0.006810 0.004775 7.076774 7 H -0.013062 0.003186 0.004775 -0.000264 -0.001687 0.290641 8 H -0.012912 0.006326 0.006810 -0.000251 -0.000264 0.300184 7 8 1 C -0.013062 -0.012912 2 O 0.003186 0.006326 3 N 0.004775 0.006810 4 H -0.000264 -0.000251 5 H -0.001687 -0.000264 6 N 0.290641 0.300184 7 H 0.414207 -0.022567 8 H -0.022567 0.382767 Mulliken atomic charges: 1 1 C 0.657401 2 O -0.500172 3 N -0.743293 4 H 0.339907 5 H 0.324771 6 N -0.743293 7 H 0.324771 8 H 0.339907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.657401 2 O -0.500172 3 N -0.078614 6 N -0.078614 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 245.5044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4909 Tot= 3.4909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2580 YY= -17.6399 ZZ= -24.6853 XY= -3.6114 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0636 YY= 4.5545 ZZ= -2.4909 XY= -3.6114 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3368 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7989 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7594 XYZ= 3.5357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.9226 YYYY= -108.5952 ZZZZ= -117.6633 XXXY= 1.6962 XXXZ= 0.0000 YYYX= -7.0495 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4076 XXZZ= -23.5577 YYZZ= -41.6871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.8846 N-N= 1.232665319019D+02 E-N=-7.738301586441D+02 KE= 2.232249898943D+02 Symmetry A KE= 1.575402909962D+02 Symmetry B KE= 6.568469889812D+01 B after Tr= 0.000000 0.000000 0.047929 Rot= 0.999978 0.000000 0.000000 -0.006618 Ang= 0.76 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 Variables: B1=1.22007126 B2=1.39132632 B3=1.0118513 B4=1.01275927 B5=1.39132632 B6=1.01275927 B7=1.0118513 A1=123.20458904 A2=112.31438238 A3=117.10665613 A4=123.20458904 A5=117.10665613 A6=112.31438238 D1=-13.73685879 D2=-147.96768518 D3=180. D4=-147.96768518 D5=-13.73685879 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C1H4N2O1\BESSELMAN\18-Feb-2 013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4ON2 urea C2\\0 ,1\C,0.,0.,-0.0225018579\O,0.,0.,1.1975693992\N,1.1637966395,-0.028729 2866,-0.7844342253\H,1.9884527171,0.1732651547,-0.2339947247\H,1.14318 91914,0.4500877948,-1.676617431\N,-1.1637966395,0.0287292866,-0.784434 2253\H,-1.1431891914,-0.4500877948,-1.676617431\H,-1.9884527171,-0.173 2651547,-0.2339947247\\Version=EM64L-G09RevC.01\State=1-A\HF=-225.2604 508\RMSD=3.330e-09\RMSF=2.625e-05\Dipole=0.,0.,-1.3734264\Quadrupole=3 .5156496,-1.6637224,-1.8519272,2.5603134,0.,0.\PG=C02 [C2(C1O1),X(H4N2 )]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 18 17:58:18 2013. 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=1/1,2,3; 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: /tmp/webmo-5066/120187/Gau-22265.chk -------------- CH4ON2 urea C2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.0225018579 O,0,0.,0.,1.1975693992 N,0,1.1637966395,-0.0287292866,-0.7844342253 H,0,1.9884527171,0.1732651547,-0.2339947247 H,0,1.1431891914,0.4500877948,-1.676617431 N,0,-1.1637966395,0.0287292866,-0.7844342253 H,0,-1.1431891914,-0.4500877948,-1.676617431 H,0,-1.9884527171,-0.1732651547,-0.2339947247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2201 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3913 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3913 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0119 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0128 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0128 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0119 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.2046 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.2046 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 113.5908 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 112.3144 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.1067 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.6675 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 117.1067 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 112.3144 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.6675 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -13.7369 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -147.9677 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 166.2631 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 32.0323 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -147.9677 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -13.7369 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 32.0323 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 166.2631 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 6 0 0.000000 0.000000 -0.022502 2 8 0 0.000000 0.000000 1.197569 3 7 0 1.163797 -0.028729 -0.784434 4 1 0 1.988453 0.173265 -0.233995 5 1 0 1.143189 0.450088 -1.676617 6 7 0 -1.163797 0.028729 -0.784434 7 1 0 -1.143189 -0.450088 -1.676617 8 1 0 -1.988453 -0.173265 -0.233995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220071 0.000000 3 N 1.391326 2.298605 0.000000 4 H 2.007161 2.456286 1.011851 0.000000 5 H 2.060475 3.125766 1.012759 1.694775 0.000000 6 N 1.391326 2.298605 2.328302 3.203209 2.509127 7 H 2.060475 3.125766 2.509127 3.503842 2.457202 8 H 2.007161 2.456286 3.203209 3.991974 3.503842 6 7 8 6 N 0.000000 7 H 1.012759 0.000000 8 H 1.011851 1.694775 0.000000 Stoichiometry CH4N2O Framework group C2[C2(CO),X(H4N2)] Deg. of freedom 9 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.144928 2 8 0 0.000000 0.000000 1.364999 3 7 0 0.000000 1.164151 -0.617004 4 1 0 -0.222284 1.983571 -0.066565 5 1 0 -0.478163 1.131734 -1.509187 6 7 0 0.000000 -1.164151 -0.617004 7 1 0 0.478163 -1.131734 -1.509187 8 1 0 0.222284 -1.983571 -0.066565 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0748956 10.3079461 5.3933931 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2665319019 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 37 31 NBsUse= 68 1.00D-06 NBFU= 37 31 Initial guess read from the checkpoint file: /tmp/webmo-5066/120187/Gau-22265.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=3740822. SCF Done: E(RB3LYP) = -225.260450795 A.U. after 1 cycles Convg = 0.8964D-09 -V/T = 2.0091 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3575594. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 4.62D-15 5.56D-09 XBig12= 2.86D+01 3.72D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.62D-15 5.56D-09 XBig12= 8.55D+00 7.64D-01. 18 vectors produced by pass 2 Test12= 4.62D-15 5.56D-09 XBig12= 1.12D-01 6.43D-02. 18 vectors produced by pass 3 Test12= 4.62D-15 5.56D-09 XBig12= 9.87D-04 7.50D-03. 18 vectors produced by pass 4 Test12= 4.62D-15 5.56D-09 XBig12= 1.78D-06 2.25D-04. 15 vectors produced by pass 5 Test12= 4.62D-15 5.56D-09 XBig12= 1.30D-09 7.12D-06. 4 vectors produced by pass 6 Test12= 4.62D-15 5.56D-09 XBig12= 1.04D-12 1.83D-07. Inverted reduced A of dimension 109 with in-core refinement. Isotropic polarizability for W= 0.000000 25.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10278 -14.34912 -14.34912 -10.30865 -1.03627 Alpha occ. eigenvalues -- -0.91472 -0.87608 -0.60506 -0.54147 -0.53044 Alpha occ. eigenvalues -- -0.46032 -0.41575 -0.40626 -0.27461 -0.27341 Alpha occ. eigenvalues -- -0.25009 Alpha virt. eigenvalues -- 0.05146 0.06277 0.12164 0.12739 0.14953 Alpha virt. eigenvalues -- 0.25441 0.33414 0.38602 0.56489 0.59862 Alpha virt. eigenvalues -- 0.60886 0.65167 0.68849 0.69606 0.73538 Alpha virt. eigenvalues -- 0.81417 0.81583 0.87791 0.88295 0.89332 Alpha virt. eigenvalues -- 0.91750 1.00120 1.04643 1.05381 1.09133 Alpha virt. eigenvalues -- 1.20950 1.34805 1.40835 1.41536 1.60647 Alpha virt. eigenvalues -- 1.73682 1.77719 1.80758 1.84440 1.85834 Alpha virt. eigenvalues -- 1.97823 2.02317 2.19738 2.20477 2.24152 Alpha virt. eigenvalues -- 2.33907 2.51146 2.53841 2.57335 2.67728 Alpha virt. eigenvalues -- 2.86826 2.98819 3.06836 3.77034 3.82028 Alpha virt. eigenvalues -- 4.04589 4.33133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156118 0.646436 0.295997 -0.012912 -0.013062 0.295997 2 O 0.646436 8.026380 -0.095833 0.006326 0.003186 -0.095833 3 N 0.295997 -0.095833 7.076774 0.300184 0.290641 -0.136054 4 H -0.012912 0.006326 0.300184 0.382767 -0.022567 0.006810 5 H -0.013062 0.003186 0.290641 -0.022567 0.414207 0.004775 6 N 0.295997 -0.095833 -0.136054 0.006810 0.004775 7.076774 7 H -0.013062 0.003186 0.004775 -0.000264 -0.001687 0.290641 8 H -0.012912 0.006326 0.006810 -0.000251 -0.000264 0.300184 7 8 1 C -0.013062 -0.012912 2 O 0.003186 0.006326 3 N 0.004775 0.006810 4 H -0.000264 -0.000251 5 H -0.001687 -0.000264 6 N 0.290641 0.300184 7 H 0.414207 -0.022567 8 H -0.022567 0.382767 Mulliken atomic charges: 1 1 C 0.657401 2 O -0.500172 3 N -0.743293 4 H 0.339907 5 H 0.324771 6 N -0.743293 7 H 0.324771 8 H 0.339907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.657401 2 O -0.500172 3 N -0.078614 6 N -0.078614 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.324220 2 O -0.783198 3 N -0.676460 4 H 0.211282 5 H 0.194668 6 N -0.676460 7 H 0.194668 8 H 0.211282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.324220 2 O -0.783198 3 N -0.270511 4 H 0.000000 5 H 0.000000 6 N -0.270511 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 245.5044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4909 Tot= 3.4909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2580 YY= -17.6399 ZZ= -24.6853 XY= -3.6114 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0636 YY= 4.5545 ZZ= -2.4909 XY= -3.6114 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3368 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7989 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7594 XYZ= 3.5357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.9226 YYYY= -108.5952 ZZZZ= -117.6633 XXXY= 1.6962 XXXZ= 0.0000 YYYX= -7.0495 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4076 XXZZ= -23.5577 YYZZ= -41.6871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.8846 N-N= 1.232665319019D+02 E-N=-7.738301589023D+02 KE= 2.232249900438D+02 Symmetry A KE= 1.575402910676D+02 Symmetry B KE= 6.568469897621D+01 Exact polarizability: 13.945 -1.340 31.319 0.000 0.000 32.366 Approx polarizability: 18.943 -0.363 39.945 0.000 0.000 52.794 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 --- -14.6447 -9.4976 -7.7971 -0.0008 -0.0004 0.0012 Low frequencies --- 394.3454 455.7401 471.6407 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 394.3449 455.7400 471.6406 Red. masses -- 1.0617 1.1685 2.2909 Frc consts -- 0.0973 0.1430 0.3002 IR Inten -- 70.4293 71.1303 2.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.13 2 8 0.00 0.00 0.01 0.05 -0.01 0.00 0.00 0.00 0.14 3 7 -0.01 -0.02 -0.04 -0.05 0.00 0.04 0.02 -0.15 -0.10 4 1 0.39 0.03 0.05 -0.25 0.06 -0.15 -0.08 0.04 -0.43 5 1 -0.53 0.01 0.24 0.57 -0.10 -0.28 0.07 -0.50 -0.11 6 7 0.01 0.02 -0.04 -0.05 0.00 -0.04 -0.02 0.15 -0.10 7 1 0.53 -0.01 0.24 0.57 -0.10 0.28 -0.07 0.50 -0.11 8 1 -0.39 -0.03 0.05 -0.25 0.06 0.15 0.08 -0.04 -0.43 4 5 6 B B A Frequencies -- 554.6740 587.3576 626.7024 Red. masses -- 2.2144 1.5981 1.3089 Frc consts -- 0.4014 0.3248 0.3029 IR Inten -- 112.2591 212.7856 97.1951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.00 0.10 -0.07 0.00 0.00 0.00 0.01 2 8 0.02 0.18 0.00 -0.02 0.14 0.00 0.00 0.00 0.00 3 7 -0.02 -0.09 0.11 0.02 -0.02 0.07 0.09 0.05 -0.02 4 1 0.52 -0.02 0.21 -0.55 -0.28 0.24 -0.52 -0.17 0.08 5 1 0.23 0.29 -0.03 -0.10 -0.11 0.13 -0.33 -0.17 0.20 6 7 -0.02 -0.09 -0.11 0.02 -0.02 -0.07 -0.09 -0.05 -0.02 7 1 0.23 0.29 0.03 -0.10 -0.11 -0.13 0.33 0.17 0.20 8 1 0.52 -0.02 -0.21 -0.55 -0.28 -0.24 0.52 0.17 0.08 7 8 9 B A B Frequencies -- 788.3819 954.9470 1063.6002 Red. masses -- 5.4762 3.9596 1.4480 Frc consts -- 2.0054 2.1274 0.9651 IR Inten -- 131.4172 6.2646 25.0763 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 0.07 0.00 0.00 0.00 0.12 -0.06 0.08 0.00 2 8 -0.17 0.00 0.00 0.00 0.00 0.18 0.01 0.02 0.00 3 7 -0.17 -0.04 0.04 -0.02 0.27 -0.12 0.03 -0.03 0.10 4 1 0.50 0.19 -0.06 0.06 0.46 -0.36 0.07 0.24 -0.28 5 1 -0.02 -0.13 0.00 -0.01 0.15 -0.13 -0.14 -0.53 0.21 6 7 -0.17 -0.04 -0.04 0.02 -0.27 -0.12 0.03 -0.03 -0.10 7 1 -0.02 -0.13 0.00 0.01 -0.15 -0.13 -0.14 -0.53 -0.21 8 1 0.50 0.19 0.06 -0.06 -0.46 -0.36 0.07 0.24 0.28 10 11 12 A B A Frequencies -- 1196.4455 1426.8447 1659.3183 Red. masses -- 1.5636 3.2471 1.1631 Frc consts -- 1.3187 3.8949 1.8867 IR Inten -- 3.4292 201.8689 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.41 0.00 0.00 0.00 -0.05 2 8 0.00 0.00 0.13 0.01 -0.05 0.00 0.00 0.00 0.04 3 7 0.00 -0.04 -0.10 0.01 -0.11 -0.01 -0.02 0.05 -0.03 4 1 -0.08 -0.35 0.34 0.01 -0.43 0.47 0.20 -0.17 0.39 5 1 0.04 0.47 -0.14 0.05 -0.01 -0.02 0.13 -0.50 -0.07 6 7 0.00 0.04 -0.10 0.01 -0.11 0.01 0.02 -0.05 -0.03 7 1 -0.04 -0.47 -0.14 0.05 -0.01 0.02 -0.13 0.50 -0.07 8 1 0.08 0.35 0.34 0.01 -0.43 -0.47 -0.20 0.17 0.39 13 14 15 B A B Frequencies -- 1661.5550 1840.2737 3557.2673 Red. masses -- 1.2226 6.9974 1.0477 Frc consts -- 1.9887 13.9622 7.8109 IR Inten -- 180.7343 355.6983 33.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 0.00 0.00 0.61 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.00 3 7 0.02 -0.07 0.03 -0.02 0.03 -0.08 -0.02 0.02 -0.02 4 1 -0.22 0.15 -0.39 0.11 -0.23 0.38 0.08 -0.35 -0.24 5 1 -0.12 0.50 0.08 0.13 0.00 -0.15 0.25 0.02 0.50 6 7 0.02 -0.07 -0.03 0.02 -0.03 -0.08 -0.02 0.02 0.02 7 1 -0.12 0.50 -0.08 -0.13 0.00 -0.15 0.25 0.02 -0.50 8 1 -0.22 0.15 0.39 -0.11 0.23 0.38 0.08 -0.35 0.24 16 17 18 A B A Frequencies -- 3561.8077 3671.8365 3671.9527 Red. masses -- 1.0484 1.0991 1.0991 Frc consts -- 7.8362 8.7306 8.7317 IR Inten -- 1.6479 26.6200 21.9448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.02 -0.03 0.02 0.01 0.03 0.05 -0.01 -0.03 -0.05 4 1 -0.08 0.36 0.24 0.12 -0.46 -0.30 -0.12 0.45 0.30 5 1 -0.25 -0.02 -0.49 -0.20 -0.01 -0.38 0.20 0.01 0.38 6 7 -0.02 0.03 0.02 0.01 0.03 -0.05 0.01 0.03 -0.05 7 1 0.25 0.02 -0.49 -0.20 -0.01 0.38 -0.20 -0.01 0.38 8 1 0.08 -0.36 0.24 0.12 -0.46 0.30 0.12 -0.45 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 162.95785 175.08252 334.62074 X -0.04121 0.00000 0.99915 Y 0.99915 0.00000 0.04121 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.53151 0.49470 0.25884 Rotational constants (GHZ): 11.07490 10.30795 5.39339 Zero-point vibrational energy 168342.6 (Joules/Mol) 40.23485 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 567.37 655.71 678.58 798.05 845.08 (Kelvin) 901.68 1134.30 1373.95 1530.28 1721.42 2052.91 2387.39 2390.60 2647.74 5118.11 5124.64 5282.95 5283.11 Zero-point correction= 0.064118 (Hartree/Particle) Thermal correction to Energy= 0.068455 Thermal correction to Enthalpy= 0.069399 Thermal correction to Gibbs Free Energy= 0.038528 Sum of electronic and zero-point Energies= -225.196332 Sum of electronic and thermal Energies= -225.191996 Sum of electronic and thermal Enthalpies= -225.191052 Sum of electronic and thermal Free Energies= -225.221923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.956 15.091 64.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 22.394 Vibrational 41.178 9.129 4.382 Vibration 1 0.761 1.482 0.984 Vibration 2 0.814 1.348 0.779 Vibration 3 0.829 1.313 0.733 Vibration 4 0.910 1.129 0.535 Vibration 5 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.189861D-17 -17.721564 -40.805410 Total V=0 0.589866D+12 11.770753 27.103161 Vib (Bot) 0.593814D-29 -29.226350 -67.296157 Vib (Bot) 1 0.453844D+00 -0.343093 -0.790002 Vib (Bot) 2 0.374525D+00 -0.426519 -0.982097 Vib (Bot) 3 0.357138D+00 -0.447163 -1.029632 Vib (Bot) 4 0.281657D+00 -0.550280 -1.267066 Vib (Bot) 5 0.257523D+00 -0.589185 -1.356648 Vib (V=0) 0.184488D+01 0.265968 0.612413 Vib (V=0) 1 0.117526D+01 0.070133 0.161488 Vib (V=0) 2 0.112472D+01 0.051043 0.117530 Vib (V=0) 3 0.111445D+01 0.047060 0.108360 Vib (V=0) 4 0.107387D+01 0.030953 0.071272 Vib (V=0) 5 0.106242D+01 0.026297 0.060551 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262033 16.721450 Rotational 0.174885D+05 4.242752 9.769297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000047305 2 8 0.000000000 0.000000000 -0.000003567 3 7 0.000017171 -0.000058248 0.000047996 4 1 0.000006425 0.000019697 -0.000024160 5 1 0.000010366 0.000005093 0.000001600 6 7 -0.000017171 0.000058248 0.000047996 7 1 -0.000010366 -0.000005093 0.000001600 8 1 -0.000006425 -0.000019697 -0.000024160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058248 RMS 0.000026245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048742 RMS 0.000017890 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 --- 0.00863 0.01013 0.01948 0.02056 0.05865 Eigenvalues --- 0.12781 0.13086 0.13180 0.13188 0.25594 Eigenvalues --- 0.26561 0.39695 0.45790 0.46320 0.46423 Eigenvalues --- 0.47190 0.47682 0.85366 Angle between quadratic step and forces= 57.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059554 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30560 0.00000 0.00000 -0.00001 -0.00001 2.30559 R2 2.62923 0.00001 0.00000 0.00006 0.00006 2.62929 R3 2.62923 0.00001 0.00000 0.00006 0.00006 2.62929 R4 1.91212 0.00000 0.00000 0.00001 0.00001 1.91214 R5 1.91384 0.00000 0.00000 0.00005 0.00005 1.91388 R6 1.91384 0.00000 0.00000 0.00005 0.00005 1.91388 R7 1.91212 0.00000 0.00000 0.00001 0.00001 1.91214 A1 2.15033 -0.00002 0.00000 -0.00010 -0.00010 2.15022 A2 2.15033 -0.00002 0.00000 -0.00010 -0.00010 2.15022 A3 1.98253 0.00005 0.00000 0.00020 0.00020 1.98274 A4 1.96026 0.00002 0.00000 -0.00003 -0.00003 1.96022 A5 2.04390 -0.00001 0.00000 -0.00021 -0.00021 2.04369 A6 1.98387 -0.00002 0.00000 -0.00046 -0.00046 1.98341 A7 2.04390 -0.00001 0.00000 -0.00021 -0.00021 2.04369 A8 1.96026 0.00002 0.00000 -0.00003 -0.00003 1.96022 A9 1.98387 -0.00002 0.00000 -0.00046 -0.00046 1.98341 D1 -0.23975 -0.00002 0.00000 -0.00150 -0.00150 -0.24125 D2 -2.58252 0.00000 0.00000 -0.00052 -0.00052 -2.58304 D3 2.90184 -0.00002 0.00000 -0.00150 -0.00150 2.90034 D4 0.55907 0.00000 0.00000 -0.00052 -0.00052 0.55855 D5 -2.58252 0.00000 0.00000 -0.00052 -0.00052 -2.58304 D6 -0.23975 -0.00002 0.00000 -0.00150 -0.00150 -0.24125 D7 0.55907 0.00000 0.00000 -0.00052 -0.00052 0.55855 D8 2.90184 -0.00002 0.00000 -0.00150 -0.00150 2.90034 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-7.779773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2201 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3913 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0119 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0128 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0128 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0119 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.2046 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.2046 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.5908 -DE/DX = 0.0 ! ! A4 A(1,3,4) 112.3144 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.1067 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.6675 -DE/DX = 0.0 ! ! A7 A(1,6,7) 117.1067 -DE/DX = 0.0 ! ! A8 A(1,6,8) 112.3144 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.6675 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -13.7369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -147.9677 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 166.2631 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 32.0323 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -147.9677 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -13.7369 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 32.0323 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 166.2631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-31G(d)\C1H4N2O1\BESSELMAN\18-Feb-2 013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CH4ON2 urea C2\\0,1\C,0.,0.,-0.0225018579\O,0.,0.,1.1975693992\ N,1.1637966395,-0.0287292866,-0.7844342253\H,1.9884527171,0.1732651547 ,-0.2339947247\H,1.1431891914,0.4500877948,-1.676617431\N,-1.163796639 5,0.0287292866,-0.7844342253\H,-1.1431891914,-0.4500877948,-1.67661743 1\H,-1.9884527171,-0.1732651547,-0.2339947247\\Version=EM64L-G09RevC.0 1\State=1-A\HF=-225.2604508\RMSD=8.964e-10\RMSF=2.624e-05\ZeroPoint=0. 0641183\Thermal=0.0684545\Dipole=0.,0.,-1.3734266\DipoleDeriv=1.858516 ,0.0459273,0.,0.0811649,0.3855192,0.,0.,0.,1.7286247,-0.6817755,-0.042 7165,0.,-0.068695,-0.410109,0.,0.,0.,-1.2577095,-0.9498094,0.0158814,0 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0.18512238,0.02578650,0.01158789,-0.01167311,-0.18162531,-0.03501391,0 .18098186\\0.,0.,0.00004731,0.,0.,0.00000357,-0.00001717,0.00005825,-0 .00004800,-0.00000642,-0.00001970,0.00002416,-0.00001037,-0.00000509,- 0.00000160,0.00001717,-0.00005825,-0.00004800,0.00001037,0.00000509,-0 .00000160,0.00000642,0.00001970,0.00002416\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 23.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 18 17:58:42 2013.