Entering Link 1 = C:\G09W\l1.exe PID= 2056. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (P. HUNT)\NH3_631g_optimistaion. chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; --------------------- NH3_631G_optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.16393 0.67213 0. H 0.33605 -0.74209 0. H 0.33607 1.37923 1.22475 H 0.33607 1.37923 -1.22475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 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) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -0.163934 0.672131 0.000000 2 1 0 0.336048 -0.742088 0.000000 3 1 0 0.336074 1.379231 1.224745 4 1 0 0.336074 1.379231 -1.224745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.449489 0.000000 4 H 1.500000 2.449489 2.449490 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Rotational constants (GHZ): 138.6453696 138.6452775 83.5758523 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.0565880026 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 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. Symmetry not 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=1020910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.3282341198 A.U. after 11 cycles Convg = 0.5471D-08 -V/T = 2.0238 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41611 -0.73045 -0.36094 -0.36094 -0.25684 Alpha virt. eigenvalues -- -0.07463 0.00384 0.00384 0.65038 0.72444 Alpha virt. eigenvalues -- 0.72444 0.72660 0.82458 0.82458 0.97074 Alpha virt. eigenvalues -- 1.58053 1.58053 1.61875 1.61875 1.64547 Alpha virt. eigenvalues -- 1.99816 2.08929 2.08929 2.19230 2.22353 Alpha virt. eigenvalues -- 2.22353 2.59348 2.86305 2.86305 3.48512 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.845262 0.201966 0.201967 0.201967 2 H 0.201966 0.657963 -0.005158 -0.005158 3 H 0.201967 -0.005158 0.657962 -0.005159 4 H 0.201967 -0.005158 -0.005159 0.657962 Mulliken atomic charges: 1 1 N -0.451163 2 H 0.150387 3 H 0.150388 4 H 0.150388 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 56.0269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2310 Y= 0.0000 Z= 0.0000 Tot= 1.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7028 YY= -6.3031 ZZ= -6.3031 XY= 0.8274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2664 YY= 1.1332 ZZ= 1.1332 XY= 0.8274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3700 YYY= -15.0074 ZZZ= 0.0000 XYY= 1.4892 XXY= -6.5215 XXZ= 0.0000 XZZ= 0.9331 YZZ= -1.9387 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5145 YYYY= -42.5906 ZZZZ= -19.3280 XXXY= 0.2486 XXXZ= 0.0000 YYYX= 1.3195 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2013 XXZZ= -5.8180 YYZZ= -6.2013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5628 N-N= 8.056588002600D+00 E-N=-1.470922446154D+02 KE= 5.502002456382D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.047524331 -0.000003424 0.000000000 2 1 -0.015841255 0.099046732 0.000000000 3 1 -0.015841538 -0.049521654 -0.085777482 4 1 -0.015841538 -0.049521654 0.085777482 ------------------------------------------------------------------- Cartesian Forces: Max 0.099046732 RMS 0.051995202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098662709 RMS 0.067858522 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11333 R2 0.00000 0.11333 R3 0.00000 0.00000 0.11333 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.11333 0.11333 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.33170256D-01 EMin= 5.08230749D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.13011024 RMS(Int)= 0.00332579 Iteration 2 RMS(Cart)= 0.00243257 RMS(Int)= 0.00180563 Iteration 3 RMS(Cart)= 0.00001807 RMS(Int)= 0.00180557 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00180557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.09866 0.00000 -0.16801 -0.16801 2.66658 R2 2.83459 -0.09866 0.00000 -0.16800 -0.16800 2.66658 R3 2.83459 -0.09866 0.00000 -0.16800 -0.16800 2.66658 A1 1.91063 -0.00394 0.00000 -0.02350 -0.02680 1.88383 A2 1.91063 -0.02759 0.00000 -0.04844 -0.04979 1.86084 A3 1.91063 -0.02760 0.00000 -0.04845 -0.04980 1.86084 D1 -2.09439 0.03863 0.00000 0.08812 0.08524 -2.00916 Item Value Threshold Converged? Maximum Force 0.098663 0.000450 NO RMS Force 0.067859 0.000300 NO Maximum Displacement 0.191093 0.001800 NO RMS Displacement 0.129848 0.001200 NO Predicted change in Energy=-5.061286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181753 0.669518 0.004524 2 1 0 0.341379 -0.640967 -0.007929 3 1 0 0.341403 1.335538 1.133203 4 1 0 0.343234 1.324417 -1.129799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.411096 0.000000 3 H 1.411096 2.282269 0.000000 4 H 1.411096 2.263035 2.263030 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 155.5847405 152.8295905 97.3576881 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5747775963 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.3845967504 A.U. after 11 cycles Convg = 0.8482D-08 -V/T = 2.0233 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.068669735 0.001280303 -0.002219911 2 1 -0.022621761 0.100436676 0.001640753 3 1 -0.022622653 -0.051638444 -0.086160451 4 1 -0.023425321 -0.050078535 0.086739608 ------------------------------------------------------------------- Cartesian Forces: Max 0.100436676 RMS 0.055156114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.101683519 RMS 0.068827329 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.64D-02 DEPred=-5.06D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3732D-01 Trust test= 1.11D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06246 R2 -0.05087 0.06245 R3 -0.05091 -0.05092 0.06237 A1 -0.02151 -0.02151 -0.02154 0.14674 A2 0.00322 0.00322 0.00327 0.01152 0.13502 A3 0.00324 0.00324 0.00328 0.01154 -0.02500 D1 -0.04516 -0.04517 -0.04528 -0.03803 0.04904 A3 D1 A3 0.13498 D1 0.04909 -0.12388 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09932 0.00531 0.11333 0.11333 0.13417 Eigenvalues --- 0.16000 RFO step: Lambda=-1.97454646D-01 EMin=-9.93194671D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.11267680 RMS(Int)= 0.05942900 Iteration 2 RMS(Cart)= 0.05793035 RMS(Int)= 0.00108887 Iteration 3 RMS(Cart)= 0.00010121 RMS(Int)= 0.00108165 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00108165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66658 -0.10168 0.00000 -0.28904 -0.28904 2.37755 R2 2.66658 -0.10168 0.00000 -0.28904 -0.28904 2.37754 R3 2.66658 -0.10168 0.00000 -0.28921 -0.28921 2.37738 A1 1.88383 -0.00646 0.00000 0.02763 0.02568 1.90951 A2 1.86084 -0.02436 0.00000 0.03882 0.03788 1.89873 A3 1.86084 -0.02436 0.00000 0.03887 0.03794 1.89877 D1 -2.00916 0.03027 0.00000 -0.06810 -0.06972 -2.07888 Item Value Threshold Converged? Maximum Force 0.101684 0.000450 NO RMS Force 0.068827 0.000300 NO Maximum Displacement 0.244262 0.001800 NO RMS Displacement 0.168458 0.001200 NO Predicted change in Energy=-9.172883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.110767 0.671086 0.001827 2 1 0 0.318067 -0.511708 -0.003258 3 1 0 0.318085 1.266858 1.023619 4 1 0 0.318877 1.262270 -1.022188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.258144 0.000000 3 H 1.258140 2.053722 0.000000 4 H 1.258053 2.045781 2.045812 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 197.3022516 195.6370953 119.5038734 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.6078501351 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4686716188 A.U. after 11 cycles Convg = 0.4132D-08 -V/T = 2.0214 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.058332458 0.000622118 -0.001088145 2 1 -0.019318650 0.097284988 0.000859441 3 1 -0.019315504 -0.049383708 -0.083823272 4 1 -0.019698303 -0.048523398 0.084051975 ------------------------------------------------------------------- Cartesian Forces: Max 0.097284988 RMS 0.052351395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.098046248 RMS 0.065744102 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.41D-02 DEPred=-9.17D-02 R= 9.17D-01 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5271D+00 Trust test= 9.17D-01 RLast= 5.09D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08104 R2 -0.03229 0.08104 R3 -0.03214 -0.03214 0.08134 A1 0.00660 0.00661 0.00674 0.19370 A2 0.00959 0.00959 0.00987 0.01452 0.14707 A3 0.00959 0.00959 0.00987 0.01452 -0.01296 D1 -0.00388 -0.00388 -0.00407 0.04338 0.03490 A3 D1 A3 0.14702 D1 0.03492 0.04882 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.04521 0.11333 0.11333 0.14043 Eigenvalues --- 0.16000 RFO step: Lambda=-1.62319723D-01 EMin= 8.88773029D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.13772632 RMS(Int)= 0.18989040 Iteration 2 RMS(Cart)= 0.12317387 RMS(Int)= 0.05895459 Iteration 3 RMS(Cart)= 0.05598623 RMS(Int)= 0.00082661 Iteration 4 RMS(Cart)= 0.00000952 RMS(Int)= 0.00082652 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37755 -0.09805 0.00000 -0.48945 -0.48945 1.88810 R2 2.37754 -0.09805 0.00000 -0.48944 -0.48944 1.88810 R3 2.37738 -0.09795 0.00000 -0.48822 -0.48822 1.88916 A1 1.90951 -0.00375 0.00000 -0.01648 -0.01799 1.89152 A2 1.89873 -0.01898 0.00000 -0.03332 -0.03395 1.86477 A3 1.89877 -0.01899 0.00000 -0.03334 -0.03397 1.86480 D1 -2.07888 0.02649 0.00000 0.05844 0.05713 -2.02175 Item Value Threshold Converged? Maximum Force 0.098046 0.000450 NO RMS Force 0.065744 0.000300 NO Maximum Displacement 0.476101 0.001800 NO RMS Displacement 0.315388 0.001200 NO Predicted change in Energy=-1.390783D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.063760 0.669909 0.003854 2 1 0 0.302135 -0.259767 -0.006404 3 1 0 0.302150 1.143615 0.803847 4 1 0 0.303737 1.134748 -0.801296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999140 0.000000 3 H 0.999138 1.620490 0.000000 4 H 0.999698 1.605156 1.605168 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.1901543 304.9773466 193.3760040 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1061221871 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5569179469 A.U. after 11 cycles Convg = 0.3424D-08 -V/T = 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.018072782 0.001225978 -0.002140294 2 1 0.006382711 -0.013422040 0.001704982 3 1 0.006380620 0.005239390 0.012479324 4 1 0.005309451 0.006956672 -0.012044012 ------------------------------------------------------------------- Cartesian Forces: Max 0.018072782 RMS 0.009138049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014887226 RMS 0.009778008 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.82D-02 DEPred=-1.39D-01 R= 6.35D-01 SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.4270D+00 2.5515D+00 Trust test= 6.35D-01 RLast= 8.51D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15115 R2 0.03782 0.15115 R3 0.03789 0.03789 0.15128 A1 0.00058 0.00058 0.00063 0.18463 A2 0.01272 0.01272 0.01287 0.00154 0.13035 A3 0.01272 0.01272 0.01287 0.00153 -0.02968 D1 -0.01737 -0.01737 -0.01752 0.04735 0.03801 A3 D1 A3 0.13030 D1 0.03804 0.05060 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.11333 0.11333 0.13310 0.16000 Eigenvalues --- 0.23620 RFO step: Lambda=-2.73109879D-03 EMin= 4.34148939D-03 Quartic linear search produced a step of -0.06505. Iteration 1 RMS(Cart)= 0.09039798 RMS(Int)= 0.10127675 Iteration 2 RMS(Cart)= 0.07184938 RMS(Int)= 0.03831123 Iteration 3 RMS(Cart)= 0.01080574 RMS(Int)= 0.03668524 Iteration 4 RMS(Cart)= 0.00041908 RMS(Int)= 0.03668346 Iteration 5 RMS(Cart)= 0.00002887 RMS(Int)= 0.03668345 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.03668345 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.03668345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88810 0.01481 0.03184 0.06305 0.09489 1.98299 R2 1.88810 0.01481 0.03184 0.06312 0.09496 1.98306 R3 1.88916 0.01489 0.03176 0.06514 0.09690 1.98606 A1 1.89152 -0.00215 0.00117 -0.19160 -0.25906 1.63247 A2 1.86477 0.00103 0.00221 -0.24699 -0.24812 1.61666 A3 1.86480 0.00102 0.00221 -0.24719 -0.24833 1.61647 D1 -2.02175 0.00148 -0.00372 0.45924 0.38705 -1.63470 Item Value Threshold Converged? Maximum Force 0.014887 0.000450 NO RMS Force 0.009778 0.000300 NO Maximum Displacement 0.294690 0.001800 NO RMS Displacement 0.143209 0.001200 NO Predicted change in Energy=-1.232489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.219703 0.669716 0.004107 2 1 0 0.355450 -0.207929 -0.004795 3 1 0 0.355490 1.116326 0.759691 4 1 0 0.353025 1.110393 -0.759003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.049353 0.000000 3 H 1.049389 1.529082 0.000000 4 H 1.050975 1.518818 1.518708 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 255.5704396 252.8982785 216.3906253 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6274286829 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5482603115 A.U. after 10 cycles Convg = 0.6128D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.062559034 0.001224087 -0.002054962 2 1 -0.020472074 -0.001128963 0.001311234 3 1 -0.020487606 -0.000590482 0.001627504 4 1 -0.021599354 0.000495358 -0.000883776 ------------------------------------------------------------------- Cartesian Forces: Max 0.062559034 RMS 0.020880118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026456230 RMS 0.016983537 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 8.66D-03 DEPred=-1.23D-03 R=-7.02D+00 Trust test=-7.02D+00 RLast= 6.06D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16320 R2 0.04990 0.16325 R3 0.05045 0.05047 0.16437 A1 0.02423 0.02424 0.02436 0.06607 A2 -0.00125 -0.00126 -0.00162 -0.01610 0.14595 A3 -0.00127 -0.00128 -0.00165 -0.01613 -0.01405 D1 0.01455 0.01458 0.01499 -0.02752 0.00917 A3 D1 A3 0.14594 D1 0.00916 0.02053 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.80150. Iteration 1 RMS(Cart)= 0.10629256 RMS(Int)= 0.03004372 Iteration 2 RMS(Cart)= 0.01648170 RMS(Int)= 0.00529508 Iteration 3 RMS(Cart)= 0.00046768 RMS(Int)= 0.00527143 Iteration 4 RMS(Cart)= 0.00000274 RMS(Int)= 0.00527143 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00527143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98299 -0.01029 -0.07605 0.00000 -0.07605 1.90694 R2 1.98306 -0.01031 -0.07611 0.00000 -0.07611 1.90695 R3 1.98606 -0.01092 -0.07767 0.00000 -0.07767 1.90839 A1 1.63247 0.01065 0.20763 0.00000 0.21735 1.84982 A2 1.61666 0.02643 0.19887 0.00000 0.20213 1.81879 A3 1.61647 0.02646 0.19903 0.00000 0.20230 1.81877 D1 -1.63470 -0.01326 -0.31022 0.00000 -0.30134 -1.93604 Item Value Threshold Converged? Maximum Force 0.026456 0.000450 NO RMS Force 0.016984 0.000300 NO Maximum Displacement 0.236504 0.001800 NO RMS Displacement 0.117085 0.001200 NO Predicted change in Energy=-1.347026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.094551 0.669055 0.005320 2 1 0 0.313444 -0.253801 -0.007933 3 1 0 0.313467 1.141959 0.797906 4 1 0 0.311902 1.131293 -0.795294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.009108 0.000000 3 H 1.009113 1.611683 0.000000 4 H 1.009877 1.593244 1.593236 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 300.4157123 293.5247668 196.0083830 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0022268637 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5574349309 A.U. after 11 cycles Convg = 0.2387D-08 -V/T = 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005259802 0.001492021 -0.002585939 2 1 0.002222142 -0.008318774 0.002090259 3 1 0.002214835 0.002349872 0.008249696 4 1 0.000822825 0.004476881 -0.007754017 ------------------------------------------------------------------- Cartesian Forces: Max 0.008318774 RMS 0.004782058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008528322 RMS 0.006076148 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18088 R2 0.06759 0.18095 R3 0.06760 0.06763 0.18097 A1 0.03273 0.03275 0.03315 0.06176 A2 -0.00058 -0.00060 -0.00044 -0.02421 0.13751 A3 -0.00061 -0.00062 -0.00047 -0.02425 -0.02251 D1 0.01936 0.01938 0.01949 -0.02271 0.01186 A3 D1 A3 0.13747 D1 0.01184 0.02110 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03957 0.11333 0.11333 0.13222 0.16000 Eigenvalues --- 0.31995 RFO step: Lambda=-1.24865219D-03 EMin= 3.95740114D-02 Quartic linear search produced a step of 0.04895. Iteration 1 RMS(Cart)= 0.03996444 RMS(Int)= 0.00160584 Iteration 2 RMS(Cart)= 0.00071371 RMS(Int)= 0.00138955 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00138955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90694 0.00848 0.00092 0.02809 0.02901 1.93594 R2 1.90695 0.00848 0.00092 0.02808 0.02900 1.93595 R3 1.90839 0.00853 0.00094 0.02837 0.02932 1.93771 A1 1.84982 -0.00173 -0.00204 0.00788 0.00330 1.85312 A2 1.81879 0.00432 -0.00225 0.05557 0.05227 1.87106 A3 1.81877 0.00432 -0.00225 0.05560 0.05230 1.87107 D1 -1.93604 -0.00128 0.00420 -0.04952 -0.04754 -1.98358 Item Value Threshold Converged? Maximum Force 0.008528 0.000450 NO RMS Force 0.006076 0.000300 NO Maximum Displacement 0.058748 0.001800 NO RMS Displacement 0.039844 0.001200 NO Predicted change in Energy=-6.485407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.076470 0.673060 -0.001608 2 1 0 0.308571 -0.276266 0.004436 3 1 0 0.308592 1.142477 0.823553 4 1 0 0.303570 1.149235 -0.826381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.024458 0.000000 3 H 1.024459 1.638226 0.000000 4 H 1.025390 1.649950 1.649956 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 294.1944634 289.8151903 185.0701556 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8085907668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575251030 A.U. after 9 cycles Convg = 0.9095D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002687235 -0.000414162 0.000706502 2 1 -0.001014330 0.006535108 -0.001271956 3 1 -0.001018359 -0.002162889 -0.006294071 4 1 -0.000654547 -0.003958057 0.006859524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859524 RMS 0.003671109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007597594 RMS 0.004869622 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -9.02D-05 DEPred=-6.49D-04 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.01D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22275 R2 0.10943 0.22277 R3 0.11871 0.11872 0.24206 A1 -0.00919 -0.00918 -0.01102 0.06965 A2 0.00898 0.00896 0.01174 -0.03128 0.14237 A3 0.00898 0.00896 0.01173 -0.03131 -0.01763 D1 -0.01891 -0.01889 -0.02004 -0.02560 -0.00508 A3 D1 A3 0.14237 D1 -0.00509 0.01949 ITU= 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05155 0.11312 0.11333 0.14709 0.16000 Eigenvalues --- 0.46523 RFO step: Lambda=-9.93518442D-06 EMin= 5.15531230D-02 Quartic linear search produced a step of -0.46545. Iteration 1 RMS(Cart)= 0.01959198 RMS(Int)= 0.00034565 Iteration 2 RMS(Cart)= 0.00022730 RMS(Int)= 0.00024243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93594 -0.00645 -0.01350 0.00261 -0.01089 1.92505 R2 1.93595 -0.00644 -0.01350 0.00262 -0.01088 1.92507 R3 1.93771 -0.00760 -0.01365 -0.00275 -0.01640 1.92131 A1 1.85312 0.00095 -0.00153 -0.00676 -0.00785 1.84526 A2 1.87106 -0.00320 -0.02433 -0.00155 -0.02572 1.84534 A3 1.87107 -0.00321 -0.02434 -0.00157 -0.02574 1.84533 D1 -1.98358 0.00194 0.02213 0.00925 0.03177 -1.95181 Item Value Threshold Converged? Maximum Force 0.007598 0.000450 NO RMS Force 0.004870 0.000300 NO Maximum Displacement 0.028815 0.001800 NO RMS Displacement 0.019704 0.001200 NO Predicted change in Energy=-2.326012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.087213 0.672013 0.000196 2 1 0 0.311831 -0.265269 -0.000580 3 1 0 0.311854 1.141325 0.811518 4 1 0 0.307791 1.140437 -0.811133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018692 0.000000 3 H 1.018701 1.624195 0.000000 4 H 1.016713 1.622659 1.622656 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.9490871 293.3770848 190.3283310 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8939030370 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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= 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. Symmetry not 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577664382 A.U. after 9 cycles Convg = 0.4279D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000091162 -0.000758032 0.001314746 2 1 -0.000239069 0.000551876 0.000031900 3 1 -0.000247351 -0.000304082 -0.000463704 4 1 0.000395259 0.000510237 -0.000882942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314746 RMS 0.000594352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001093904 RMS 0.000525403 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 7 8 DE= -2.41D-04 DEPred=-2.33D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.2000D+00 1.6159D-01 Trust test= 1.04D+00 RLast= 5.39D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21267 R2 0.09935 0.21268 R3 0.11630 0.11626 0.26816 A1 -0.00479 -0.00476 -0.00658 0.06460 A2 0.00394 0.00390 0.02031 -0.03885 0.13678 A3 0.00392 0.00388 0.02033 -0.03889 -0.02322 D1 -0.01174 -0.01169 -0.02418 -0.02276 -0.00684 A3 D1 A3 0.13677 D1 -0.00686 0.02409 ITU= 1 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04610 0.11333 0.11938 0.15367 0.16000 Eigenvalues --- 0.45958 RFO step: Lambda=-1.57433599D-05 EMin= 4.61044515D-02 Quartic linear search produced a step of -0.01423. Iteration 1 RMS(Cart)= 0.00346106 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92505 -0.00060 0.00016 -0.00530 -0.00514 1.91991 R2 1.92507 -0.00061 0.00015 -0.00532 -0.00517 1.91990 R3 1.92131 0.00109 0.00023 0.00862 0.00886 1.93017 A1 1.84526 -0.00003 0.00011 -0.00110 -0.00098 1.84428 A2 1.84534 0.00005 0.00037 -0.00143 -0.00106 1.84428 A3 1.84533 0.00005 0.00037 -0.00143 -0.00106 1.84426 D1 -1.95181 -0.00001 -0.00045 0.00243 0.00198 -1.94983 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.004162 0.001800 NO RMS Displacement 0.003461 0.001200 NO Predicted change in Energy=-7.913610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.087779 0.670943 0.002054 2 1 0 0.311719 -0.263185 0.000758 3 1 0 0.311741 1.139123 0.810374 4 1 0 0.308582 1.141624 -0.813186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015971 0.000000 3 H 1.015967 1.619242 0.000000 4 H 1.021400 1.623577 1.623565 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 294.5041367 292.8912755 190.5715634 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8973373615 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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=1020743. SCF Done: E(RB3LYP) = -56.5577522750 A.U. after 7 cycles Convg = 0.1643D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000022698 0.002042543 -0.003551286 2 1 0.000589908 -0.001699665 -0.000103941 3 1 0.000585239 0.000943832 0.001426464 4 1 -0.001152449 -0.001286710 0.002228763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551286 RMS 0.001613770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002818336 RMS 0.001437049 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 9 8 DE= 1.42D-05 DEPred=-7.91D-06 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.18D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28537 R2 0.17234 0.28597 R3 0.00133 0.00082 0.44844 A1 0.00099 0.00103 -0.01503 0.06351 A2 0.00522 0.00518 0.01877 -0.03903 0.13687 A3 0.00523 0.00520 0.01873 -0.03907 -0.02314 D1 -0.01911 -0.01910 -0.01222 -0.02310 -0.00629 A3 D1 A3 0.13686 D1 -0.00631 0.02480 ITU= -1 1 0 0 -1 1 1 1 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.73666. Iteration 1 RMS(Cart)= 0.00254968 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91991 0.00179 0.00379 0.00000 0.00379 1.92370 R2 1.91990 0.00180 0.00381 0.00000 0.00381 1.92371 R3 1.93017 -0.00282 -0.00653 0.00000 -0.00653 1.92364 A1 1.84428 0.00014 0.00073 0.00000 0.00073 1.84500 A2 1.84428 0.00003 0.00078 0.00000 0.00078 1.84506 A3 1.84426 0.00003 0.00078 0.00000 0.00078 1.84505 D1 -1.94983 -0.00018 -0.00146 0.00000 -0.00146 -1.95128 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.003066 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-2.039096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.087363 0.671731 0.000685 2 1 0 0.311802 -0.264720 -0.000228 3 1 0 0.311824 1.140745 0.811216 4 1 0 0.308000 1.140749 -0.811674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017981 1.622891 0.000000 4 H 1.017947 1.622900 1.622895 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.6730828 293.6701995 190.3930834 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8947821329 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. 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=1020743. SCF Done: E(RB3LYP) = -56.5577685219 A.U. after 7 cycles Convg = 0.1181D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070461 -0.000016462 0.000026334 2 1 -0.000022870 -0.000037619 -0.000003352 3 1 -0.000030221 0.000022365 0.000031323 4 1 -0.000017371 0.000031717 -0.000054305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070461 RMS 0.000034797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052522 RMS 0.000038986 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 7 9 8 10 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28374 R2 0.17070 0.28432 R3 0.00106 0.00055 0.45319 A1 0.00050 0.00055 -0.01536 0.06256 A2 0.00520 0.00517 0.01876 -0.03857 0.13707 A3 0.00521 0.00518 0.01872 -0.03862 -0.02293 D1 -0.01909 -0.01907 -0.01251 -0.02362 -0.00623 A3 D1 A3 0.13706 D1 -0.00626 0.02584 ITU= 0 -1 1 0 0 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04866 0.11333 0.14568 0.16000 0.45392 Eigenvalues --- 0.45890 RFO step: Lambda=-1.12845976D-07 EMin= 4.86567758D-02 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00036965 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00002 0.00000 0.00000 0.00000 1.92369 R2 1.92371 0.00002 0.00000 0.00000 0.00000 1.92370 R3 1.92364 0.00005 0.00000 0.00006 0.00006 1.92370 A1 1.84500 0.00001 0.00000 0.00057 0.00057 1.84557 A2 1.84506 0.00004 0.00000 0.00052 0.00052 1.84558 A3 1.84505 0.00004 0.00000 0.00052 0.00052 1.84557 D1 -1.95128 -0.00005 0.00000 -0.00107 -0.00107 -1.95235 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.642678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0179 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.7109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7142 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7133 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8004 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.087363 0.671731 0.000685 2 1 0 0.311802 -0.264720 -0.000228 3 1 0 0.311824 1.140745 0.811216 4 1 0 0.308000 1.140749 -0.811674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017981 1.622891 0.000000 4 H 1.017947 1.622900 1.622895 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.6730828 293.6701995 190.3930834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84473 -0.45028 -0.45026 -0.25327 Alpha virt. eigenvalues -- 0.07984 0.16921 0.16922 0.67844 0.67844 Alpha virt. eigenvalues -- 0.71435 0.87553 0.87555 0.88576 1.13398 Alpha virt. eigenvalues -- 1.41867 1.41868 1.83004 2.09399 2.24260 Alpha virt. eigenvalues -- 2.24261 2.34593 2.34597 2.79330 2.95043 Alpha virt. eigenvalues -- 2.95044 3.19837 3.42914 3.42916 3.90442 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703154 0.337915 0.337914 0.337920 2 H 0.337915 0.487881 -0.032382 -0.032380 3 H 0.337914 -0.032382 0.487885 -0.032381 4 H 0.337920 -0.032380 -0.032381 0.487868 Mulliken atomic charges: 1 1 N -0.716902 2 H 0.238966 3 H 0.238964 4 H 0.238973 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 42.3046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8480 Y= 0.0025 Z= -0.0043 Tot= 1.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6029 YY= -6.1573 ZZ= -6.1606 XY= 1.2383 XZ= 0.0067 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6293 YY= 0.8163 ZZ= 0.8130 XY= 1.2383 XZ= 0.0067 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7837 YYY= -13.1789 ZZZ= -0.0136 XYY= 1.4835 XXY= -5.7806 XXZ= -0.0030 XZZ= 0.6517 YZZ= -3.3702 YYZ= -0.0065 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5619 YYYY= -28.4574 ZZZZ= -9.7173 XXXY= 0.5267 XXXZ= 0.0000 YYYX= 1.5376 YYYZ= -0.0102 ZZZX= 0.0008 ZZZY= -0.0104 XXYY= -7.1086 XXZZ= -3.2262 YYZZ= -4.9859 XXYZ= -0.0004 YYXZ= 0.0057 ZZXY= 0.7741 N-N= 1.189478213287D+01 E-N=-1.556690821658D+02 KE= 5.604611017364D+01 1|1|UNPC-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|H3N1|LKB110|20-Jan-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3_631G_optimisation|| 0,1|N,-0.0873630067,0.6717310664,0.0006850513|H,0.311801738,-0.2647202 384,-0.0002277523|H,0.311824089,1.1407452626,0.8112163717|H,0.30799961 97,1.1407493595,-0.8116736706||Version=EM64W-G09RevC.01|HF=-56.5577685 |RMSD=1.181e-009|RMSF=3.480e-005|Dipole=0.7270438,0.000973,-0.0016982| Quadrupole=-1.211363,0.6069144,0.6044486,0.9206145,0.0049536,-0.002188 9|PG=C01 [X(H3N1)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 12:09:58 2013.