Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/121601/Gau-27359.inp -scrdir=/tmp/webmo-5066/121601/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27360. 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 19-Feb-2013 ****************************************** %NProcShared=4 Will use up to 4 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=15/3(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; ------------------------ CH5ON2(+1) NH protonated ------------------------ Charge = 1 Multiplicity = 1 Symbolic 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 1.60519 B2 1.33213 B3 1.01544 B4 1.01148 B5 1.18776 B6 1.02892 B7 1.02883 B8 1.02883 A1 110.85135 A2 117.30199 A3 125.05542 A4 115.66658 A5 105.15812 A6 113.10172 A7 113.10172 D1 180. D2 0. D3 -180. D4 -180. D5 -62.05646 D6 62.05646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6052 estimate D2E/DX2 ! ! R2 R(1,7) 1.0289 estimate D2E/DX2 ! ! R3 R(1,8) 1.0288 estimate D2E/DX2 ! ! R4 R(1,9) 1.0288 estimate D2E/DX2 ! ! R5 R(2,3) 1.3321 estimate D2E/DX2 ! ! R6 R(2,6) 1.1878 estimate D2E/DX2 ! ! R7 R(3,4) 1.0154 estimate D2E/DX2 ! ! R8 R(3,5) 1.0115 estimate D2E/DX2 ! ! A1 A(2,1,7) 105.1581 estimate D2E/DX2 ! ! A2 A(2,1,8) 113.1017 estimate D2E/DX2 ! ! A3 A(2,1,9) 113.1017 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.2661 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.2661 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.6954 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8513 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.6666 estimate D2E/DX2 ! ! A9 A(3,2,6) 133.4821 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.302 estimate D2E/DX2 ! ! A11 A(2,3,5) 125.0554 estimate D2E/DX2 ! ! A12 A(4,3,5) 117.6426 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) -62.0565 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 117.9435 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 62.0565 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -117.9435 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 180.0 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 1.605192 3 7 0 1.244887 0.000000 2.079357 4 1 0 1.358969 0.000000 3.088372 5 1 0 2.082521 0.000000 1.512381 6 8 0 -1.070565 0.000000 2.119652 7 1 0 -0.993118 0.000000 -0.269045 8 1 0 0.443449 0.835993 -0.403675 9 1 0 0.443449 -0.835993 -0.403675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605192 0.000000 3 N 2.423524 1.332132 0.000000 4 H 3.374143 2.011621 1.015444 0.000000 5 H 2.573750 2.084588 1.011481 1.734150 0.000000 6 O 2.374665 1.187762 2.315803 2.615541 3.211033 7 H 1.028916 2.121096 3.244019 4.099337 3.554298 8 H 1.028827 2.220603 2.739824 3.705598 2.656447 9 H 1.028827 2.220603 2.739824 3.705598 2.656447 6 7 8 9 6 O 0.000000 7 H 2.389952 0.000000 8 H 3.059134 1.667553 0.000000 9 H 3.059134 1.667553 1.671985 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 0.621226 -1.207235 0.000000 2 6 0 0.000000 0.272873 0.000000 3 7 0 -1.331386 0.228306 0.000000 4 1 0 -1.827078 1.114542 0.000000 5 1 0 -1.884323 -0.618663 0.000000 6 8 0 0.788041 1.161563 0.000000 7 1 0 1.641078 -1.070968 0.000000 8 1 0 0.368558 -1.751074 0.835993 9 1 0 0.368558 -1.751074 -0.835993 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4644965 8.8813077 4.9362629 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5364461887 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 52 18 NBsUse= 70 1.00D-06 NBFU= 52 18 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') (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'. 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=4086008. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.588544644 A.U. after 14 cycles Convg = 0.4149D-08 -V/T = 2.0095 ********************************************************************** 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 -- -19.36250 -14.67484 -14.59110 -10.56484 -1.29624 Alpha occ. eigenvalues -- -1.20044 -1.14363 -0.85409 -0.80061 -0.79949 Alpha occ. eigenvalues -- -0.78610 -0.70942 -0.65020 -0.63809 -0.51335 Alpha occ. eigenvalues -- -0.49974 Alpha virt. eigenvalues -- -0.19440 -0.18136 -0.13145 -0.10335 -0.10025 Alpha virt. eigenvalues -- -0.09995 -0.03016 0.07197 0.16589 0.30155 Alpha virt. eigenvalues -- 0.32342 0.39697 0.43015 0.47227 0.47680 Alpha virt. eigenvalues -- 0.48397 0.53760 0.56430 0.60012 0.60882 Alpha virt. eigenvalues -- 0.64195 0.66448 0.66582 0.73613 0.82115 Alpha virt. eigenvalues -- 0.85586 1.01136 1.07648 1.13230 1.16948 Alpha virt. eigenvalues -- 1.17884 1.40772 1.43278 1.47064 1.54178 Alpha virt. eigenvalues -- 1.55329 1.66299 1.71226 1.76646 1.91845 Alpha virt. eigenvalues -- 1.98340 1.99849 2.08971 2.14458 2.20757 Alpha virt. eigenvalues -- 2.39217 2.47006 2.61834 2.73711 2.84615 Alpha virt. eigenvalues -- 3.49939 3.59815 3.84486 4.14474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.042688 0.104711 -0.123079 0.003763 0.001664 -0.082440 2 C 0.104711 4.233168 0.342681 -0.013584 -0.013270 0.656361 3 N -0.123079 0.342681 6.928998 0.310015 0.304606 -0.069333 4 H 0.003763 -0.013584 0.310015 0.288825 -0.014166 0.000116 5 H 0.001664 -0.013270 0.304606 -0.014166 0.326025 0.002036 6 O -0.082440 0.656361 -0.069333 0.000116 0.002036 7.820315 7 H 0.284343 -0.006186 0.003577 -0.000070 -0.000108 0.009100 8 H 0.287123 -0.003494 0.003221 -0.000083 -0.000034 0.000977 9 H 0.287123 -0.003494 0.003221 -0.000083 -0.000034 0.000977 7 8 9 1 N 0.284343 0.287123 0.287123 2 C -0.006186 -0.003494 -0.003494 3 N 0.003577 0.003221 0.003221 4 H -0.000070 -0.000083 -0.000083 5 H -0.000108 -0.000034 -0.000034 6 O 0.009100 0.000977 0.000977 7 H 0.275898 -0.008482 -0.008482 8 H -0.008482 0.294971 -0.012120 9 H -0.008482 -0.012120 0.294971 Mulliken atomic charges: 1 1 N -0.805894 2 C 0.703107 3 N -0.703907 4 H 0.425269 5 H 0.393281 6 O -0.338109 7 H 0.450411 8 H 0.437921 9 H 0.437921 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.520359 2 C 0.703107 3 N 0.114643 6 O -0.338109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 256.0021 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4533 Y= -5.8418 Z= 0.0000 Tot= 6.0198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4657 YY= -13.0223 ZZ= -20.8483 XY= -5.7863 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9797 YY= 2.4231 ZZ= -5.4028 XY= -5.7863 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7792 YYY= -15.9985 ZZZ= 0.0000 XYY= -2.0718 XXY= -3.8782 XXZ= 0.0000 XZZ= 2.5517 YZZ= -4.8208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7856 YYYY= -106.0577 ZZZZ= -19.9646 XXXY= -4.9292 XXXZ= 0.0000 YYYX= -4.1214 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4422 XXZZ= -27.5228 YYZZ= -17.8575 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4339 N-N= 1.295364461887D+02 E-N=-7.784635180599D+02 KE= 2.234629900715D+02 Symmetry A' KE= 2.134311559537D+02 Symmetry A" KE= 1.003183411771D+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 7 0.000127653 0.000000000 0.000124844 2 6 0.000027222 0.000000000 -0.000053669 3 7 -0.000097037 0.000000000 0.000010988 4 1 0.000074980 0.000000000 0.000026425 5 1 0.000048275 0.000000000 0.000019837 6 8 -0.000023820 0.000000000 -0.000018956 7 1 -0.000023460 0.000000000 -0.000042638 8 1 -0.000066907 0.000057097 -0.000033416 9 1 -0.000066907 -0.000057097 -0.000033416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127653 RMS 0.000052735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077244 RMS 0.000038342 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01426 0.02590 0.02590 0.06479 Eigenvalues --- 0.07508 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.23444 0.25000 0.25000 0.42945 Eigenvalues --- 0.42959 0.42959 0.45073 0.45725 0.59005 Eigenvalues --- 1.11221 RFO step: Lambda=-3.32600505D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045241 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 8.63D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03337 -0.00001 0.00000 -0.00006 -0.00006 3.03332 R2 1.94437 0.00003 0.00000 0.00008 0.00008 1.94445 R3 1.94420 0.00003 0.00000 0.00007 0.00007 1.94427 R4 1.94420 0.00003 0.00000 0.00007 0.00007 1.94427 R5 2.51736 0.00004 0.00000 0.00007 0.00007 2.51744 R6 2.24455 0.00001 0.00000 0.00001 0.00001 2.24456 R7 1.91891 0.00004 0.00000 0.00008 0.00008 1.91899 R8 1.91142 0.00003 0.00000 0.00006 0.00006 1.91148 A1 1.83536 0.00001 0.00000 -0.00017 -0.00017 1.83518 A2 1.97400 0.00003 0.00000 0.00035 0.00035 1.97434 A3 1.97400 0.00003 0.00000 0.00035 0.00035 1.97434 A4 1.88960 -0.00006 0.00000 -0.00061 -0.00061 1.88899 A5 1.88960 -0.00006 0.00000 -0.00061 -0.00061 1.88899 A6 1.89709 0.00002 0.00000 0.00057 0.00057 1.89766 A7 1.93472 0.00008 0.00000 0.00031 0.00031 1.93503 A8 2.01876 -0.00007 0.00000 -0.00029 -0.00029 2.01847 A9 2.32970 -0.00001 0.00000 -0.00002 -0.00002 2.32968 A10 2.04731 0.00006 0.00000 0.00037 0.00037 2.04767 A11 2.18263 0.00001 0.00000 0.00009 0.00009 2.18271 A12 2.05325 -0.00007 0.00000 -0.00045 -0.00045 2.05280 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 -1.08309 -0.00004 0.00000 -0.00066 -0.00066 -1.08375 D4 2.05850 -0.00004 0.00000 -0.00066 -0.00066 2.05784 D5 1.08309 0.00004 0.00000 0.00066 0.00066 1.08375 D6 -2.05850 0.00004 0.00000 0.00066 0.00066 -2.05784 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.663582D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6052 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0289 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0288 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0288 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3321 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0154 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0115 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.1581 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.1017 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.1017 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2661 -DE/DX = -0.0001 ! ! A5 A(7,1,9) 108.2661 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 108.6954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8513 -DE/DX = 0.0001 ! ! A8 A(1,2,6) 115.6666 -DE/DX = -0.0001 ! ! A9 A(3,2,6) 133.4821 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.302 -DE/DX = 0.0001 ! ! A11 A(2,3,5) 125.0554 -DE/DX = 0.0 ! ! A12 A(4,3,5) 117.6426 -DE/DX = -0.0001 ! ! 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) -62.0565 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 117.9435 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 62.0565 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -117.9435 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.605192 3 7 0 1.244887 0.000000 2.079357 4 1 0 1.358969 0.000000 3.088372 5 1 0 2.082521 0.000000 1.512381 6 8 0 -1.070565 0.000000 2.119652 7 1 0 -0.993118 0.000000 -0.269045 8 1 0 0.443449 0.835993 -0.403675 9 1 0 0.443449 -0.835993 -0.403675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605192 0.000000 3 N 2.423524 1.332132 0.000000 4 H 3.374143 2.011621 1.015444 0.000000 5 H 2.573750 2.084588 1.011481 1.734150 0.000000 6 O 2.374665 1.187762 2.315803 2.615541 3.211033 7 H 1.028916 2.121096 3.244019 4.099337 3.554298 8 H 1.028827 2.220603 2.739824 3.705598 2.656447 9 H 1.028827 2.220603 2.739824 3.705598 2.656447 6 7 8 9 6 O 0.000000 7 H 2.389952 0.000000 8 H 3.059134 1.667553 0.000000 9 H 3.059134 1.667553 1.671985 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 0.621226 -1.207235 0.000000 2 6 0 0.000000 0.272873 0.000000 3 7 0 -1.331386 0.228306 0.000000 4 1 0 -1.827078 1.114542 0.000000 5 1 0 -1.884323 -0.618663 0.000000 6 8 0 0.788041 1.161563 0.000000 7 1 0 1.641078 -1.070968 0.000000 8 1 0 0.368558 -1.751074 0.835993 9 1 0 0.368558 -1.751074 -0.835993 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4644965 8.8813077 4.9362629 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=1.6051922 B2=1.3321319 B3=1.0154436 B4=1.0114813 B5=1.1877622 B6=1.028916 B7=1.0288267 B8=1.0288267 A1=110.85135 A2=117.30199 A3=125.05542 A4=115.66658 A5=105.15812 A6=113.10172 A7=113.10172 D1=180. D2=0. D3=180. D4=180. D5=-62.056457 D6=62.056457 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\19-F eb-2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH5ON2(+1) NH protonated\\1,1\N,0.,0.,0.\C,0.,0.,1.6051922\N,1.244886645,0.,2.07935 74033\H,1.3589689056,0.,3.088372241\H,2.0825211879,0.,1.5123805142\O,- 1.0705654859,0.,2.1196517068\H,-0.9931178334,0.,-0.2690447995\H,0.4434 490431,0.8359925653,-0.4036753095\H,0.4434490431,-0.8359925653,-0.4036 753095\\Version=EM64L-G09RevC.01\State=1-A'\HF=-225.5885446\RMSD=4.149 e-09\RMSF=5.273e-05\Dipole=1.4167031,0.,-1.897941\Quadrupole=-0.916988 ,-4.016876,4.933864,0.,3.1609965,0.\PG=CS [SG(C1H3N2O1),X(H2)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 11:50:26 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-5066/121601/Gau-27360.chk ------------------------ CH5ON2(+1) NH protonated ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0. C,0,0.,0.,1.6051922 N,0,1.244886645,0.,2.0793574033 H,0,1.3589689056,0.,3.088372241 H,0,2.0825211879,0.,1.5123805142 O,0,-1.0705654859,0.,2.1196517068 H,0,-0.9931178334,0.,-0.2690447995 H,0,0.4434490431,0.8359925653,-0.4036753095 H,0,0.4434490431,-0.8359925653,-0.4036753095 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6052 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0289 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0288 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0288 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) 1.0154 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0115 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 105.1581 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 113.1017 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.1017 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2661 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2661 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.6954 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8513 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.6666 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 133.4821 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.302 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 125.0554 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 117.6426 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) -62.0565 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 117.9435 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 62.0565 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -117.9435 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 180.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.605192 3 7 0 1.244887 0.000000 2.079357 4 1 0 1.358969 0.000000 3.088372 5 1 0 2.082521 0.000000 1.512381 6 8 0 -1.070565 0.000000 2.119652 7 1 0 -0.993118 0.000000 -0.269045 8 1 0 0.443449 0.835993 -0.403675 9 1 0 0.443449 -0.835993 -0.403675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.605192 0.000000 3 N 2.423524 1.332132 0.000000 4 H 3.374143 2.011621 1.015444 0.000000 5 H 2.573750 2.084588 1.011481 1.734150 0.000000 6 O 2.374665 1.187762 2.315803 2.615541 3.211033 7 H 1.028916 2.121096 3.244019 4.099337 3.554298 8 H 1.028827 2.220603 2.739824 3.705598 2.656447 9 H 1.028827 2.220603 2.739824 3.705598 2.656447 6 7 8 9 6 O 0.000000 7 H 2.389952 0.000000 8 H 3.059134 1.667553 0.000000 9 H 3.059134 1.667553 1.671985 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 0.621226 -1.207235 0.000000 2 6 0 0.000000 0.272873 0.000000 3 7 0 -1.331386 0.228306 0.000000 4 1 0 -1.827078 1.114542 0.000000 5 1 0 -1.884323 -0.618663 0.000000 6 8 0 0.788041 1.161563 0.000000 7 1 0 1.641078 -1.070968 0.000000 8 1 0 0.368558 -1.751074 0.835993 9 1 0 0.368558 -1.751074 -0.835993 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4644965 8.8813077 4.9362629 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.5364461887 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 52 18 NBsUse= 70 1.00D-06 NBFU= 52 18 Initial guess read from the checkpoint file: /tmp/webmo-5066/121601/Gau-27360.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') 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=4086008. SCF Done: E(RB3LYP) = -225.588544644 A.U. after 1 cycles Convg = 0.2258D-08 -V/T = 2.0095 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 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=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 canonical form, NReq=3911671. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 3.20D-15 3.70D-09 XBig12= 2.63D+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= 4.64D+00 4.52D-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= 1.04D-07 5.78D-05. 10 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= 3.44D-14 4.52D-08. Inverted reduced A of dimension 148 with in-core refinement. Isotropic polarizability for W= 0.000000 25.50 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') (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 -- -19.36250 -14.67484 -14.59110 -10.56484 -1.29624 Alpha occ. eigenvalues -- -1.20044 -1.14363 -0.85409 -0.80061 -0.79949 Alpha occ. eigenvalues -- -0.78610 -0.70942 -0.65020 -0.63809 -0.51335 Alpha occ. eigenvalues -- -0.49974 Alpha virt. eigenvalues -- -0.19440 -0.18136 -0.13145 -0.10335 -0.10025 Alpha virt. eigenvalues -- -0.09995 -0.03016 0.07197 0.16589 0.30155 Alpha virt. eigenvalues -- 0.32342 0.39697 0.43015 0.47227 0.47680 Alpha virt. eigenvalues -- 0.48397 0.53760 0.56430 0.60012 0.60882 Alpha virt. eigenvalues -- 0.64195 0.66448 0.66582 0.73613 0.82115 Alpha virt. eigenvalues -- 0.85586 1.01136 1.07648 1.13230 1.16948 Alpha virt. eigenvalues -- 1.17884 1.40772 1.43278 1.47064 1.54178 Alpha virt. eigenvalues -- 1.55329 1.66299 1.71226 1.76646 1.91845 Alpha virt. eigenvalues -- 1.98340 1.99849 2.08971 2.14458 2.20757 Alpha virt. eigenvalues -- 2.39217 2.47006 2.61834 2.73711 2.84615 Alpha virt. eigenvalues -- 3.49939 3.59815 3.84486 4.14474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.042687 0.104711 -0.123079 0.003763 0.001664 -0.082440 2 C 0.104711 4.233168 0.342681 -0.013584 -0.013270 0.656361 3 N -0.123079 0.342681 6.928998 0.310015 0.304606 -0.069333 4 H 0.003763 -0.013584 0.310015 0.288825 -0.014166 0.000116 5 H 0.001664 -0.013270 0.304606 -0.014166 0.326025 0.002036 6 O -0.082440 0.656361 -0.069333 0.000116 0.002036 7.820315 7 H 0.284344 -0.006186 0.003577 -0.000070 -0.000108 0.009100 8 H 0.287123 -0.003494 0.003221 -0.000083 -0.000034 0.000977 9 H 0.287123 -0.003494 0.003221 -0.000083 -0.000034 0.000977 7 8 9 1 N 0.284344 0.287123 0.287123 2 C -0.006186 -0.003494 -0.003494 3 N 0.003577 0.003221 0.003221 4 H -0.000070 -0.000083 -0.000083 5 H -0.000108 -0.000034 -0.000034 6 O 0.009100 0.000977 0.000977 7 H 0.275898 -0.008482 -0.008482 8 H -0.008482 0.294971 -0.012120 9 H -0.008482 -0.012120 0.294971 Mulliken atomic charges: 1 1 N -0.805894 2 C 0.703107 3 N -0.703907 4 H 0.425269 5 H 0.393281 6 O -0.338109 7 H 0.450410 8 H 0.437921 9 H 0.437921 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.520359 2 C 0.703107 3 N 0.114643 6 O -0.338109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.469849 2 C 1.414762 3 N -0.722416 4 H 0.315310 5 H 0.292777 6 O -0.639626 7 H 0.285770 8 H 0.261636 9 H 0.261636 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.339192 2 C 1.414762 3 N -0.114328 4 H 0.000000 5 H 0.000000 6 O -0.639626 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 256.0021 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4533 Y= -5.8418 Z= 0.0000 Tot= 6.0198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4657 YY= -13.0223 ZZ= -20.8483 XY= -5.7863 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9797 YY= 2.4231 ZZ= -5.4028 XY= -5.7863 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7792 YYY= -15.9985 ZZZ= 0.0000 XYY= -2.0718 XXY= -3.8782 XXZ= 0.0000 XZZ= 2.5517 YZZ= -4.8208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7856 YYYY= -106.0577 ZZZZ= -19.9646 XXXY= -4.9292 XXXZ= 0.0000 YYYX= -4.1214 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.4422 XXZZ= -27.5228 YYZZ= -17.8575 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4339 N-N= 1.295364461887D+02 E-N=-7.784635155297D+02 KE= 2.234629890494D+02 Symmetry A' KE= 2.134311552227D+02 Symmetry A" KE= 1.003183382664D+01 Exact polarizability: 31.685 1.368 29.447 0.000 0.000 15.356 Approx polarizability: 48.040 9.514 43.384 0.000 0.000 20.973 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 --- -21.3873 -13.0841 -10.6336 0.0013 0.0015 0.0016 Low frequencies --- 91.3888 318.1975 411.5699 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 -- 91.3378 318.1971 411.5698 Red. masses -- 1.0680 1.2764 2.5600 Frc consts -- 0.0052 0.0761 0.2555 IR Inten -- 0.1916 137.9777 7.2297 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 0.02 0.00 0.00 -0.02 0.16 0.31 0.00 5 1 0.00 0.00 0.03 0.00 0.00 -0.96 -0.35 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 -- 496.8002 537.6919 606.2635 Red. masses -- 4.6749 1.1954 3.0936 Frc consts -- 0.6798 0.2036 0.6699 IR Inten -- 6.5786 153.3148 94.3015 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 -0.20 -0.27 0.00 0.00 0.00 0.93 -0.62 -0.27 0.00 5 1 0.12 -0.26 0.00 0.00 0.00 0.10 0.29 -0.31 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 0.14 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 -- 641.7607 973.2381 994.2696 Red. masses -- 1.9278 1.4559 1.5790 Frc consts -- 0.4678 0.8125 0.9197 IR Inten -- 5.1364 4.6918 25.3170 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 0.58 0.01 -0.04 0.00 0.00 0.00 0.05 5 1 0.00 0.00 -0.55 0.28 -0.08 0.00 0.00 0.00 0.03 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 -- 1143.5632 1307.0872 1469.3127 Red. masses -- 1.6464 3.9324 1.1799 Frc consts -- 1.2685 3.9583 1.5008 IR Inten -- 9.4070 185.4500 193.1408 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 -0.51 -0.19 0.00 0.79 0.22 0.00 0.01 0.01 0.00 5 1 0.69 -0.25 0.00 0.04 0.07 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 -0.42 -0.20 9 1 -0.13 0.09 0.02 -0.11 0.05 0.05 0.33 -0.42 0.20 13 14 15 A' A' A" Frequencies -- 1653.1862 1669.7297 1683.8631 Red. masses -- 1.1135 1.1031 1.0509 Frc consts -- 1.7930 1.8120 1.7555 IR Inten -- 152.6130 12.9550 61.6942 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 -0.43 -0.29 0.00 0.35 0.23 0.00 0.00 0.00 0.01 5 1 -0.42 0.32 0.00 0.36 -0.27 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 -- 2011.7971 3372.1194 3479.4149 Red. masses -- 10.4462 1.0283 1.0951 Frc consts -- 24.9103 6.8890 7.8110 IR Inten -- 397.0846 78.1030 130.7199 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 0.16 0.15 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 5 1 -0.14 -0.08 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 -- 3481.4419 3566.7528 3681.1981 Red. masses -- 1.0949 1.0483 1.1060 Frc consts -- 7.8187 7.8578 8.8301 IR Inten -- 127.1379 155.8756 122.5869 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 -0.39 0.70 0.00 -0.29 0.51 0.00 5 1 0.00 0.00 0.00 -0.32 -0.50 0.00 0.43 0.68 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 -- 172.46326 203.20670 365.60881 X -0.60731 0.79446 0.00000 Y 0.79446 0.60731 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50222 0.42624 0.23690 Rotational constants (GHZ): 10.46450 8.88131 4.93626 Zero-point vibrational energy 200916.4 (Joules/Mol) 48.02017 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.41 457.81 592.16 714.78 773.62 (Kelvin) 872.28 923.35 1400.27 1430.53 1645.33 1880.60 2114.01 2378.56 2402.37 2422.70 2894.52 4851.72 5006.10 5009.01 5131.76 5296.42 Zero-point correction= 0.076525 (Hartree/Particle) Thermal correction to Energy= 0.081648 Thermal correction to Enthalpy= 0.082592 Thermal correction to Gibbs Free Energy= 0.049071 Sum of electronic and zero-point Energies= -225.512020 Sum of electronic and thermal Energies= -225.506897 Sum of electronic and thermal Enthalpies= -225.505953 Sum of electronic and thermal Free Energies= -225.539474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.235 16.786 70.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.247 Rotational 0.889 2.981 24.064 Vibrational 49.457 10.825 8.241 Vibration 1 0.602 1.955 3.631 Vibration 2 0.705 1.639 1.319 Vibration 3 0.776 1.445 0.921 Vibration 4 0.852 1.257 0.666 Vibration 5 0.893 1.167 0.570 Vibration 6 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.268560D-22 -22.570958 -51.971552 Total V=0 0.424645D+13 12.628026 29.077105 Vib (Bot) 0.353583D-34 -34.451509 -79.327531 Vib (Bot) 1 0.225051D+01 0.352281 0.811158 Vib (Bot) 2 0.591409D+00 -0.228112 -0.525248 Vib (Bot) 3 0.429366D+00 -0.367172 -0.845445 Vib (Bot) 4 0.331762D+00 -0.479174 -1.103338 Vib (Bot) 5 0.295300D+00 -0.529736 -1.219763 Vib (Bot) 6 0.244707D+00 -0.611353 -1.407693 Vib (V=0) 0.559082D+01 0.747475 1.721125 Vib (V=0) 1 0.280539D+01 0.447993 1.031541 Vib (V=0) 2 0.127444D+01 0.105321 0.242511 Vib (V=0) 3 0.115906D+01 0.064105 0.147606 Vib (V=0) 4 0.110005D+01 0.041414 0.095360 Vib (V=0) 5 0.108069D+01 0.033702 0.077601 Vib (V=0) 6 0.105667D+01 0.023939 0.055123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187447D+08 7.272879 16.746423 Rotational 0.405202D+05 4.607672 10.609557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000127664 0.000000000 0.000124857 2 6 0.000027138 0.000000000 -0.000053658 3 7 -0.000097043 0.000000000 0.000010979 4 1 0.000074987 0.000000000 0.000026434 5 1 0.000048284 0.000000000 0.000019839 6 8 -0.000023757 0.000000000 -0.000018975 7 1 -0.000023456 0.000000000 -0.000042640 8 1 -0.000066908 0.000057093 -0.000033419 9 1 -0.000066908 -0.000057093 -0.000033419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127664 RMS 0.000052735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077233 RMS 0.000038341 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 --- 0.00051 0.00420 0.01582 0.03840 0.05833 Eigenvalues --- 0.06386 0.08173 0.11242 0.11618 0.12238 Eigenvalues --- 0.12428 0.13084 0.25306 0.27316 0.42364 Eigenvalues --- 0.42366 0.42596 0.46351 0.47229 0.56146 Eigenvalues --- 0.98366 Angle between quadratic step and forces= 33.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049045 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.96D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03337 -0.00001 0.00000 -0.00028 -0.00028 3.03309 R2 1.94437 0.00003 0.00000 0.00012 0.00012 1.94449 R3 1.94420 0.00003 0.00000 0.00009 0.00009 1.94429 R4 1.94420 0.00003 0.00000 0.00009 0.00009 1.94429 R5 2.51736 0.00004 0.00000 0.00000 0.00000 2.51737 R6 2.24455 0.00001 0.00000 0.00006 0.00006 2.24461 R7 1.91891 0.00004 0.00000 0.00007 0.00007 1.91898 R8 1.91142 0.00003 0.00000 0.00008 0.00008 1.91150 A1 1.83536 0.00001 0.00000 -0.00030 -0.00030 1.83505 A2 1.97400 0.00003 0.00000 0.00047 0.00047 1.97447 A3 1.97400 0.00003 0.00000 0.00047 0.00047 1.97447 A4 1.88960 -0.00006 0.00000 -0.00065 -0.00065 1.88895 A5 1.88960 -0.00006 0.00000 -0.00065 -0.00065 1.88895 A6 1.89709 0.00002 0.00000 0.00051 0.00051 1.89760 A7 1.93472 0.00008 0.00000 0.00033 0.00033 1.93505 A8 2.01876 -0.00007 0.00000 -0.00031 -0.00031 2.01845 A9 2.32970 -0.00001 0.00000 -0.00002 -0.00002 2.32968 A10 2.04731 0.00006 0.00000 0.00048 0.00048 2.04779 A11 2.18263 0.00001 0.00000 0.00009 0.00009 2.18272 A12 2.05325 -0.00007 0.00000 -0.00057 -0.00057 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 -1.08309 -0.00004 0.00000 -0.00073 -0.00073 -1.08382 D4 2.05850 -0.00004 0.00000 -0.00073 -0.00073 2.05778 D5 1.08309 0.00004 0.00000 0.00073 0.00073 1.08382 D6 -2.05850 0.00004 0.00000 0.00073 0.00073 -2.05778 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-1.883822D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6052 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0289 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0288 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0288 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3321 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0154 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0115 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.1581 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.1017 -DE/DX = 0.0 ! ! A3 A(2,1,9) 113.1017 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2661 -DE/DX = -0.0001 ! ! A5 A(7,1,9) 108.2661 -DE/DX = -0.0001 ! ! A6 A(8,1,9) 108.6954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8513 -DE/DX = 0.0001 ! ! A8 A(1,2,6) 115.6666 -DE/DX = -0.0001 ! ! A9 A(3,2,6) 133.4821 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.302 -DE/DX = 0.0001 ! ! A11 A(2,3,5) 125.0554 -DE/DX = 0.0 ! ! A12 A(4,3,5) 117.6426 -DE/DX = -0.0001 ! ! 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) -62.0565 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 117.9435 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 62.0565 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -117.9435 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\19-F eb-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\CH5ON2(+1) NH protonated\\1,1\N,0.,0.,0.\C,0.,0.,1.6051922\ N,1.244886645,0.,2.0793574033\H,1.3589689056,0.,3.088372241\H,2.082521 1879,0.,1.5123805142\O,-1.0705654859,0.,2.1196517068\H,-0.9931178334,0 .,-0.2690447995\H,0.4434490431,0.8359925653,-0.4036753095\H,0.44344904 31,-0.8359925653,-0.4036753095\\Version=EM64L-G09RevC.01\State=1-A'\HF =-225.5885446\RMSD=2.258e-09\RMSF=5.274e-05\ZeroPoint=0.076525\Thermal =0.0816479\Dipole=1.4167027,0.,-1.897941\DipoleDeriv=-0.2756063,0.,0.0 079252,0.,-0.1639294,0.,-0.0080657,0.,-0.9700124,1.9357205,0.,-0.01687 39,0.,0.3986967,0.,0.0520903,0.,1.9098688,-1.0178836,0.,-0.2429303,0., 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 39.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 11:50:36 2013.