Entering Link 1 = C:\G03W\l1.exe PID= 2656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Feb-2009 ****************************************** %chk=optimizedNH3C1input.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt b3lyp/6-31g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=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; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1.01 B2 1. B3 1. A1 109.4712 A2 109.47125 D1 -119.99999 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.01 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 240.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.010000 3 1 0 0.942809 0.000000 -0.333333 4 1 0 -0.471404 -0.816497 -0.333333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.010000 0.000000 3 H 1.000000 1.641168 0.000000 4 H 1.000000 1.641168 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 311.6016356 308.1753250 186.7923727 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0449779543 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5300125228 A.U. after 10 cycles Convg = 0.2217D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29372 -0.85445 -0.46516 -0.46321 -0.23226 Alpha virt. eigenvalues -- 0.08012 0.17134 0.17355 0.71773 0.71981 Alpha virt. eigenvalues -- 0.72646 0.93189 0.94514 0.94905 1.24271 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.823192 0.332465 0.332938 0.332937 2 H 0.332465 0.469823 -0.037852 -0.037851 3 H 0.332938 -0.037852 0.469308 -0.038453 4 H 0.332937 -0.037851 -0.038453 0.469309 Mulliken atomic charges: 1 1 N -0.821532 2 H 0.273416 3 H 0.274058 4 H 0.274058 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.0806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9708 Y= -1.6814 Z= 0.6852 Tot= 2.0589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5765 YY= -7.7292 ZZ= -6.2674 XY= 0.9983 XZ= -0.4071 YZ= 0.7051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2812 YY= -0.8715 ZZ= 0.5903 XY= 0.9983 XZ= -0.4071 YZ= 0.7051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4418 YYY= 0.1370 ZZZ= 0.7995 XYY= -0.5473 XXY= 0.0457 XXZ= -0.5697 XZZ= -0.0855 YZZ= 0.1480 YYZ= -0.4041 XYZ= -0.1434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0931 YYYY= -9.1460 ZZZZ= -8.9971 XXXY= -0.1112 XXXZ= -0.2777 YYYX= 0.1570 YYYZ= 0.1105 ZZZX= 0.0729 ZZZY= -0.1262 XXYY= -3.1431 XXZZ= -3.3162 YYZZ= -3.2992 XXYZ= 0.0368 YYXZ= 0.1926 ZZXY= -0.0147 N-N= 1.204497795428D+01 E-N=-1.561210740549D+02 KE= 5.627372901363D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000234806 -0.000414969 0.009159377 2 1 -0.002684419 0.004652021 0.005823045 3 1 0.013480852 0.004958603 -0.007493423 4 1 -0.011031239 -0.009195655 -0.007488998 ------------------------------------------------------------------- Cartesian Forces: Max 0.013480852 RMS 0.007481548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015208818 RMS 0.009443227 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45973 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.45973 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-1.82949188D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03077388 RMS(Int)= 0.00090279 Iteration 2 RMS(Cart)= 0.00039258 RMS(Int)= 0.00078929 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00078929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90862 0.00582 0.00000 0.01261 0.01261 1.92124 R2 1.88973 0.01521 0.00000 0.03177 0.03177 1.92150 R3 1.88973 0.01520 0.00000 0.03176 0.03176 1.92149 A1 1.91063 0.00066 0.00000 0.00409 0.00269 1.91332 A2 1.91063 0.00546 0.00000 0.03374 0.03296 1.94359 A3 1.91063 0.00601 0.00000 0.03716 0.03638 1.94702 A4 4.18879 -0.00784 0.00000 -0.04843 -0.04951 4.13928 Item Value Threshold Converged? Maximum Force 0.015209 0.000450 NO RMS Force 0.009443 0.000300 NO Maximum Displacement 0.043606 0.001800 NO RMS Displacement 0.030719 0.001200 NO Predicted change in Energy=-9.208377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003285 -0.013901 0.004710 2 1 0 0.001750 0.011327 1.021070 3 1 0 0.960849 0.014181 -0.336157 4 1 0 -0.494480 -0.828104 -0.346290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016675 0.000000 3 H 1.016812 1.661910 0.000000 4 H 1.016808 1.679453 1.681526 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 308.4201207 300.7006684 178.8679112 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8776950194 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5309871882 A.U. after 9 cycles Convg = 0.4049D-08 -V/T = 2.0059 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006463923 -0.006744801 0.004758863 2 1 -0.003544309 0.001823579 -0.001531760 3 1 -0.002874802 0.001594693 -0.002900798 4 1 -0.000044812 0.003326528 -0.000326305 ------------------------------------------------------------------- Cartesian Forces: Max 0.006744801 RMS 0.003634920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004919443 RMS 0.002548934 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.06D+00 RLast= 8.39D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47306 R2 0.02531 0.52097 R3 0.02897 0.05255 0.53832 A1 -0.01111 -0.02612 -0.02724 0.16288 A2 0.00229 0.00027 0.00247 -0.00710 0.15618 A3 0.00522 0.00651 0.00924 -0.00866 -0.00261 A4 0.01259 0.03669 0.03522 0.00577 0.01537 A3 A4 A3 0.15913 A4 0.01590 0.13050 Eigenvalues --- 0.11020 0.16000 0.16859 0.46096 0.47648 Eigenvalues --- 0.604591000.00000 RFO step: Lambda=-2.72376616D-04. Quartic linear search produced a step of 0.09837. Iteration 1 RMS(Cart)= 0.01074801 RMS(Int)= 0.00031452 Iteration 2 RMS(Cart)= 0.00014558 RMS(Int)= 0.00027362 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92124 -0.00148 0.00124 -0.00290 -0.00166 1.91958 R2 1.92150 -0.00169 0.00313 -0.00228 0.00084 1.92234 R3 1.92149 -0.00253 0.00312 -0.00421 -0.00109 1.92040 A1 1.91332 0.00289 0.00026 0.01990 0.01968 1.93300 A2 1.94359 0.00107 0.00324 0.00915 0.01210 1.95570 A3 1.94702 0.00055 0.00358 0.00579 0.00909 1.95610 A4 4.13928 -0.00492 -0.00487 -0.03653 -0.04177 4.09752 Item Value Threshold Converged? Maximum Force 0.004919 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.015061 0.001800 NO RMS Displacement 0.010697 0.001200 NO Predicted change in Energy=-1.402935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008831 -0.021871 0.009503 2 1 0 -0.002683 0.014874 1.024571 3 1 0 0.962698 0.017314 -0.341804 4 1 0 -0.497442 -0.826814 -0.348936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015798 0.000000 3 H 1.017258 1.673006 0.000000 4 H 1.016231 1.685155 1.686597 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 309.0227683 303.5907041 177.3275465 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8771853627 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 1712515. SCF Done: E(RB+HF-LYP) = -56.5312365534 A.U. after 7 cycles Convg = 0.8539D-08 -V/T = 2.0060 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006230231 -0.006032762 0.003206180 2 1 -0.002592185 0.001346653 -0.002080615 3 1 -0.004042711 0.001239659 -0.001339557 4 1 0.000404665 0.003446450 0.000213992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230231 RMS 0.003292842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003771195 RMS 0.002480401 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.78D+00 RLast= 4.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47878 R2 0.04959 0.59440 R3 0.03706 0.08775 0.55006 A1 0.00845 0.00700 0.00171 0.14581 A2 0.01282 0.01972 0.01824 -0.01368 0.15412 A3 0.00988 0.01343 0.01649 -0.01454 -0.00488 A4 -0.02157 -0.01839 -0.01581 0.04041 0.02904 A3 A4 A3 0.15755 A4 0.02706 0.06174 Eigenvalues --- 0.02611 0.16025 0.16809 0.46041 0.48190 Eigenvalues --- 0.685151000.00000 RFO step: Lambda=-1.10054784D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02376338 RMS(Int)= 0.00185518 Iteration 2 RMS(Cart)= 0.00087491 RMS(Int)= 0.00162025 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00162025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91958 -0.00200 -0.00331 -0.00576 -0.00907 1.91051 R2 1.92234 -0.00328 0.00169 -0.01042 -0.00873 1.91361 R3 1.92040 -0.00301 -0.00218 -0.00594 -0.00812 1.91228 A1 1.93300 0.00202 0.03936 0.00420 0.04076 1.97376 A2 1.95570 0.00076 0.02421 0.00451 0.02687 1.98257 A3 1.95610 0.00062 0.01818 0.00815 0.02448 1.98058 A4 4.09752 -0.00377 -0.08353 -0.01550 -0.10097 3.99655 Item Value Threshold Converged? Maximum Force 0.003771 0.000450 NO RMS Force 0.002480 0.000300 NO Maximum Displacement 0.038509 0.001800 NO RMS Displacement 0.023550 0.001200 NO Predicted change in Energy=-3.777345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022906 -0.042249 0.019842 2 1 0 -0.011025 0.022771 1.028175 3 1 0 0.962813 0.024724 -0.351001 4 1 0 -0.503290 -0.821742 -0.353682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.010997 0.000000 3 H 1.012637 1.688340 0.000000 4 H 1.011935 1.692648 1.692917 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 313.6429246 311.6869528 175.3024195 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9211608205 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5316605352 A.U. after 9 cycles Convg = 0.8752D-08 -V/T = 2.0058 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003306607 -0.003439883 0.000713611 2 1 -0.001116933 0.000776302 -0.000650205 3 1 -0.002290264 0.000766175 -0.000255492 4 1 0.000100589 0.001897407 0.000192086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439883 RMS 0.001710103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001995536 RMS 0.001297054 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.12D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46283 R2 0.01306 0.52205 R3 0.00888 0.03046 0.50843 A1 0.00929 0.01625 0.00628 0.15116 A2 0.00861 0.01394 0.01481 -0.01182 0.15458 A3 0.00727 0.00853 0.01543 -0.01521 -0.00450 A4 -0.02137 -0.02357 -0.02001 0.03804 0.02897 A3 A4 A3 0.15882 A4 0.02868 0.05318 Eigenvalues --- 0.01988 0.16019 0.17151 0.46060 0.48435 Eigenvalues --- 0.553311000.00000 RFO step: Lambda=-1.74054417D-05. Quartic linear search produced a step of 1.55679. Iteration 1 RMS(Cart)= 0.03709839 RMS(Int)= 0.00580768 Iteration 2 RMS(Cart)= 0.00222448 RMS(Int)= 0.00535441 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00535441 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00535441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91051 -0.00056 -0.01413 0.00309 -0.01104 1.89947 R2 1.91361 -0.00198 -0.01359 -0.00054 -0.01414 1.89947 R3 1.91228 -0.00158 -0.01264 0.00058 -0.01206 1.90022 A1 1.97376 0.00067 0.06346 -0.00325 0.05128 2.02505 A2 1.98257 0.00044 0.04183 0.00312 0.03807 2.02064 A3 1.98058 0.00064 0.03810 0.00717 0.03838 2.01896 A4 3.99655 -0.00200 -0.15718 -0.00512 -0.16742 3.82913 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.063762 0.001800 NO RMS Displacement 0.036506 0.001200 NO Predicted change in Energy=-1.085118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.044694 -0.075990 0.034643 2 1 0 -0.021609 0.035556 1.031386 3 1 0 0.961396 0.037216 -0.361819 4 1 0 -0.513076 -0.813278 -0.360876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005155 0.000000 3 H 1.005156 1.705088 0.000000 4 H 1.005553 1.703072 1.702178 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.4967200 321.2855246 172.8123045 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9862204058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712515. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5318796420 A.U. after 9 cycles Convg = 0.8071D-08 -V/T = 2.0056 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000497153 -0.000366150 -0.000497982 2 1 0.000102265 0.000371717 0.001083821 3 1 0.001112604 0.000464806 -0.000211940 4 1 -0.000717716 -0.000470373 -0.000373899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112604 RMS 0.000600523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001150534 RMS 0.000745609 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 2.02D+00 RLast= 1.85D-01 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46395 R2 0.00922 0.50425 R3 0.00669 0.01777 0.50103 A1 0.00396 0.00992 0.00043 0.15710 A2 0.00619 0.01000 0.01267 -0.01014 0.15582 A3 0.00646 0.00752 0.01626 -0.01460 -0.00296 A4 -0.01777 -0.01872 -0.01651 0.03493 0.02840 A3 A4 A3 0.16093 A4 0.02858 0.03787 Eigenvalues --- 0.01237 0.16011 0.17440 0.46211 0.48517 Eigenvalues --- 0.525311000.00000 RFO step: Lambda=-1.14626492D-05. Quartic linear search produced a step of 0.04777. Iteration 1 RMS(Cart)= 0.00415971 RMS(Int)= 0.00020233 Iteration 2 RMS(Cart)= 0.00001830 RMS(Int)= 0.00020146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89947 0.00111 -0.00053 0.00211 0.00158 1.90105 R2 1.89947 0.00115 -0.00068 0.00209 0.00142 1.90089 R3 1.90022 0.00089 -0.00058 0.00145 0.00087 1.90109 A1 2.02505 -0.00041 0.00245 -0.00077 0.00135 2.02639 A2 2.02064 0.00026 0.00182 0.00278 0.00433 2.02497 A3 2.01896 0.00048 0.00183 0.00402 0.00559 2.02455 A4 3.82913 -0.00028 -0.00800 -0.00780 -0.01599 3.81314 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.006942 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy=-5.701242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046288 -0.079664 0.035537 2 1 0 -0.021942 0.037336 1.032371 3 1 0 0.962464 0.039233 -0.362374 4 1 0 -0.515405 -0.813402 -0.362201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005993 0.000000 3 H 1.005907 1.707153 0.000000 4 H 1.006015 1.706485 1.706190 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.1085270 321.7064741 172.1724443 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9769799965 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 1712515. SCF Done: E(RB+HF-LYP) = -56.5318869693 A.U. after 7 cycles Convg = 0.1891D-08 -V/T = 2.0057 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000105617 -0.000179335 -0.000031520 2 1 0.000053665 0.000085947 0.000077987 3 1 0.000179081 0.000119287 0.000006709 4 1 -0.000127129 -0.000025899 -0.000053176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179335 RMS 0.000102739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174434 RMS 0.000119341 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.29D+00 RLast= 1.77D-02 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47777 R2 0.01808 0.49437 R3 0.01646 0.01057 0.49622 A1 0.01543 0.01256 -0.00075 0.14400 A2 0.00783 0.00268 0.00614 -0.01158 0.15255 A3 0.00582 -0.00065 0.01015 -0.01121 -0.00569 A4 -0.00887 -0.01325 -0.01392 0.02521 0.02857 A3 A4 A3 0.15723 A4 0.03235 0.03093 Eigenvalues --- 0.00930 0.15984 0.16296 0.46360 0.48532 Eigenvalues --- 0.521401000.00000 RFO step: Lambda=-3.90727825D-07. Quartic linear search produced a step of 0.31065. Iteration 1 RMS(Cart)= 0.00214923 RMS(Int)= 0.00002518 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00002428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90105 0.00008 0.00049 -0.00060 -0.00010 1.90095 R2 1.90089 0.00017 0.00044 -0.00036 0.00008 1.90097 R3 1.90109 0.00011 0.00027 -0.00039 -0.00012 1.90097 A1 2.02639 -0.00013 0.00042 0.00064 0.00102 2.02741 A2 2.02497 0.00008 0.00135 0.00106 0.00238 2.02734 A3 2.02455 0.00014 0.00174 0.00118 0.00288 2.02744 A4 3.81314 -0.00008 -0.00497 -0.00428 -0.00927 3.80387 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.003936 0.001800 NO RMS Displacement 0.002148 0.001200 NO Predicted change in Energy=-5.880717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.047258 -0.081747 0.036164 2 1 0 -0.022132 0.038221 1.032510 3 1 0 0.962711 0.040244 -0.362576 4 1 0 -0.516432 -0.813215 -0.362764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005938 0.000000 3 H 1.005947 1.707683 0.000000 4 H 1.005951 1.707650 1.707706 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.1894190 322.1663890 171.9567845 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9766854367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 1712515. SCF Done: E(RB+HF-LYP) = -56.5318876231 A.U. after 7 cycles Convg = 0.1407D-08 -V/T = 2.0057 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000008671 -0.000024860 0.000004896 2 1 0.000002535 0.000004801 -0.000013362 3 1 -0.000023392 -0.000001882 0.000005957 4 1 0.000012186 0.000021941 0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024860 RMS 0.000013378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024001 RMS 0.000014402 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.11D+00 RLast= 1.00D-02 DXMaxT set to 4.91D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48212 R2 0.02605 0.49687 R3 0.02275 0.00931 0.49185 A1 0.01976 0.00026 -0.01621 0.12693 A2 0.01171 0.00025 0.00220 -0.01844 0.15032 A3 0.01153 0.00415 0.01321 -0.01473 -0.00454 A4 -0.00714 -0.01636 -0.01823 0.01835 0.02707 A3 A4 A3 0.16229 A4 0.03200 0.02717 Eigenvalues --- 0.00785 0.15899 0.16229 0.45726 0.48540 Eigenvalues --- 0.531051000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07941. Iteration 1 RMS(Cart)= 0.00026537 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90095 -0.00001 -0.00001 -0.00005 -0.00006 1.90089 R2 1.90097 -0.00002 0.00001 -0.00009 -0.00009 1.90088 R3 1.90097 -0.00002 -0.00001 -0.00008 -0.00009 1.90088 A1 2.02741 0.00000 0.00008 0.00015 0.00023 2.02764 A2 2.02734 0.00001 0.00019 0.00013 0.00032 2.02766 A3 2.02744 0.00000 0.00023 0.00004 0.00027 2.02770 A4 3.80387 -0.00001 -0.00074 -0.00051 -0.00125 3.80262 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-8.206292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0059 -DE/DX = 0.0 ! ! R3 R(1,4) 1.006 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1623 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1583 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1635 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 217.9457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.047258 -0.081747 0.036164 2 1 0 -0.022132 0.038221 1.032510 3 1 0 0.962711 0.040244 -0.362576 4 1 0 -0.516432 -0.813215 -0.362764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005938 0.000000 3 H 1.005947 1.707683 0.000000 4 H 1.005951 1.707650 1.707706 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 Rotational constants (GHZ): 322.1894190 322.1663890 171.9567845 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.28486 -0.83204 -0.46685 -0.46684 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17594 0.72280 0.74493 Alpha virt. eigenvalues -- 0.74496 0.86588 0.95544 0.95545 1.20514 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841248 0.341211 0.341212 0.341210 2 H 0.341211 0.432663 -0.031081 -0.031084 3 H 0.341212 -0.031081 0.432651 -0.031079 4 H 0.341210 -0.031084 -0.031079 0.432661 Mulliken atomic charges: 1 1 N -0.864881 2 H 0.288291 3 H 0.288297 4 H 0.288292 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.5902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6309 Y= -1.0936 Z= 0.4438 Tot= 1.3383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3591 YY= -7.7438 ZZ= -6.0077 XY= 1.1972 XZ= -0.4840 YZ= 0.8389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3444 YY= -1.0402 ZZ= 0.6958 XY= 1.1972 XZ= -0.4840 YZ= 0.8389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3240 YYY= 1.8109 ZZZ= 0.3839 XYY= -1.0707 XXY= 0.6031 XXZ= -0.9741 XZZ= -0.4199 YZZ= 0.7261 YYZ= -0.7782 XYZ= -0.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0446 YYYY= -9.4023 ZZZZ= -8.7735 XXXY= 0.0577 XXXZ= -0.3731 YYYX= 0.2519 YYYZ= 0.1846 ZZZX= -0.0060 ZZZY= 0.0101 XXYY= -3.1493 XXZZ= -3.2790 YYZZ= -3.3192 XXYZ= 0.0618 YYXZ= 0.2307 ZZXY= 0.0350 N-N= 1.197668543670D+01 E-N=-1.560075007328D+02 KE= 5.621216975216D+01 Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 Variables: B1=1.00593793 B2=1.00594737 B3=1.00595075 A1=116.16225826 A2=116.16347471 D1=-142.05278714 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|H3N1|PCUSER|08-Feb-2009|0||# opt b3lyp/ 6-31g nosymm geom=connectivity||Title Card Required||0,1|N,0.047257762 1,-0.0817468405,0.0361643345|H,-0.0221316251,0.0382211022,1.0325096205 |H,0.9627109211,0.0402442749,-0.3625759307|H,-0.5164324672,-0.81321523 89,-0.3627644928||Version=IA32W-G03RevE.01|HF=-56.5318876|RMSD=1.407e- 009|RMSF=1.338e-005|Thermal=0.|Dipole=0.2482192,-0.4302555,0.174621|PG =C01 [X(H3N1)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 08 15:29:36 2009.