Entering Link 1 = C:\G09W\l1.exe PID= 5116. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\NH3_AVC.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_AVC ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.17571 0.42636 0. H -0.67572 -0.98788 0. H -0.6757 1.13346 1.22475 H -0.6757 1.13346 -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 -1.175711 0.426357 0.000000 2 1 0 -0.675721 -0.987882 0.000000 3 1 0 -0.675702 1.133457 1.224745 4 1 0 -0.675699 1.133462 -1.224753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.500020 0.000000 3 H 1.500000 2.449506 0.000000 4 H 1.500010 2.449514 2.449498 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): 138.6443218 138.6426302 83.5747381 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 8.0565343133 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) = -56.3282285278 A.U. after 11 cycles Convg = 0.5515D-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 -- -0.07464 0.00384 0.00384 0.65038 0.72444 Alpha virt. eigenvalues -- 0.72444 0.72660 0.82458 0.82459 0.97073 Alpha virt. eigenvalues -- 1.58053 1.58053 1.61875 1.61875 1.64547 Alpha virt. eigenvalues -- 1.99816 2.08929 2.08929 2.19229 2.22352 Alpha virt. eigenvalues -- 2.22352 2.59348 2.86302 2.86304 3.48511 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.845260 0.201964 0.201966 0.201966 2 H 0.201964 0.657970 -0.005158 -0.005158 3 H 0.201966 -0.005158 0.657962 -0.005158 4 H 0.201966 -0.005158 -0.005158 0.657965 Mulliken atomic charges: 1 1 N -0.451155 2 H 0.150382 3 H 0.150388 4 H 0.150385 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): = 85.8015 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= -12.1937 YY= -6.3031 ZZ= -6.3031 XY= 0.5249 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9270 YY= 1.9635 ZZ= 1.9635 XY= 0.5249 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.6014 YYY= -10.3599 ZZZ= 0.0000 XYY= 7.5342 XXY= -5.1989 XXZ= 0.0000 XZZ= 7.3104 YZZ= -0.3895 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7073 YYYY= -30.1216 ZZZZ= -19.3281 XXXY= 14.3260 XXXZ= -0.0001 YYYX= 10.8350 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.3751 XXZZ= -14.1585 YYZZ= -5.6292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.7276 N-N= 8.056534313333D+00 E-N=-1.470921237059D+02 KE= 5.502001822852D+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 0.047523946 -0.000003003 0.000000242 2 1 -0.015841157 0.099045833 0.000000030 3 1 -0.015841380 -0.049521511 -0.085777294 4 1 -0.015841409 -0.049521319 0.085777021 ------------------------------------------------------------------- Cartesian Forces: Max 0.099045833 RMS 0.051994893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098661922 RMS 0.067858180 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 0.11332 R2 0.00000 0.11333 R3 0.00000 0.00000 0.11332 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 0.11332 0.11332 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.33170219D-01 EMin= 5.08230737D-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)= 0.13011040 RMS(Int)= 0.00332577 Iteration 2 RMS(Cart)= 0.00243257 RMS(Int)= 0.00180562 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 2.83463 -0.09866 0.00000 -0.16801 -0.16801 2.66662 R2 2.83459 -0.09866 0.00000 -0.16800 -0.16800 2.66659 R3 2.83461 -0.09866 0.00000 -0.16800 -0.16800 2.66660 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 0.098662 0.000450 NO RMS Force 0.067858 0.000300 NO Maximum Displacement 0.191094 0.001800 NO RMS Displacement 0.129848 0.001200 NO Predicted change in Energy=-5.061269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.193530 0.423743 0.004524 2 1 0 -0.670391 -0.886759 -0.007929 3 1 0 -0.670373 1.089763 1.133203 4 1 0 -0.668539 1.078647 -1.129807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.411115 0.000000 3 H 1.411097 2.282285 0.000000 4 H 1.411106 2.263059 2.263038 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): 155.5825416 152.8274330 97.3563044 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 8.5747168912 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) = -56.3845909846 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 0.068669345 0.001280235 -0.002219928 2 1 -0.022621728 0.100436560 0.001640716 3 1 -0.022622429 -0.051638331 -0.086160261 4 1 -0.023425187 -0.050078463 0.086739472 ------------------------------------------------------------------- Cartesian Forces: Max 0.100436560 RMS 0.055155986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.101683328 RMS 0.068827251 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 0.06245 R2 -0.05087 0.06246 R3 -0.05091 -0.05091 0.06237 A1 -0.02150 -0.02150 -0.02154 0.14675 A2 0.00322 0.00321 0.00326 0.01151 0.13503 A3 0.00323 0.00323 0.00328 0.01153 -0.02499 D1 -0.04515 -0.04515 -0.04526 -0.03801 0.04902 A3 D1 A3 0.13499 D1 0.04907 -0.12383 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09926 0.00531 0.11332 0.11333 0.13417 Eigenvalues --- 0.16000 RFO step: Lambda=-1.97447093D-01 EMin=-9.92558989D-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)= 0.11268286 RMS(Int)= 0.05942970 Iteration 2 RMS(Cart)= 0.05792943 RMS(Int)= 0.00108662 Iteration 3 RMS(Cart)= 0.00010109 RMS(Int)= 0.00107940 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00107940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.10168 0.00000 -0.28905 -0.28905 2.37757 R2 2.66659 -0.10168 0.00000 -0.28904 -0.28904 2.37755 R3 2.66660 -0.10168 0.00000 -0.28921 -0.28921 2.37739 A1 1.88383 -0.00646 0.00000 0.02762 0.02567 1.90950 A2 1.86084 -0.02436 0.00000 0.03877 0.03784 1.89868 A3 1.86084 -0.02436 0.00000 0.03883 0.03790 1.89873 D1 -2.00916 0.03027 0.00000 -0.06804 -0.06966 -2.07882 Item Value Threshold Converged? Maximum Force 0.101683 0.000450 NO RMS Force 0.068827 0.000300 NO Maximum Displacement 0.244291 0.001800 NO RMS Displacement 0.168468 0.001200 NO Predicted change in Energy=-9.172871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.122570 0.425306 0.001831 2 1 0 -0.693695 -0.757486 -0.003269 3 1 0 -0.693683 1.021087 1.023608 4 1 0 -0.692885 1.016486 -1.022178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.258156 0.000000 3 H 1.258144 2.053728 0.000000 4 H 1.258061 2.045764 2.045791 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): 197.3001085 195.6298819 119.5050839 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 9.6078005129 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) = -56.4686706062 A.U. after 11 cycles Convg = 0.4149D-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 0.058343462 0.000622987 -0.001092157 2 1 -0.019322310 0.097283985 0.000862222 3 1 -0.019318378 -0.049384895 -0.083820239 4 1 -0.019702774 -0.048522077 0.084050174 ------------------------------------------------------------------- Cartesian Forces: Max 0.097283985 RMS 0.052351960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.098046106 RMS 0.065743350 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 0.08133 A1 0.00660 0.00660 0.00673 0.19370 A2 0.00959 0.00959 0.00987 0.01452 0.14708 A3 0.00959 0.00959 0.00987 0.01451 -0.01295 D1 -0.00388 -0.00388 -0.00408 0.04338 0.03489 A3 D1 A3 0.14702 D1 0.03491 0.04881 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.04522 0.11332 0.11333 0.14044 Eigenvalues --- 0.16000 RFO step: Lambda=-1.62318625D-01 EMin= 8.91057943D-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)= 0.13772044 RMS(Int)= 0.18989031 Iteration 2 RMS(Cart)= 0.12317338 RMS(Int)= 0.05895451 Iteration 3 RMS(Cart)= 0.05598581 RMS(Int)= 0.00082581 Iteration 4 RMS(Cart)= 0.00000952 RMS(Int)= 0.00082572 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37757 -0.09805 0.00000 -0.48946 -0.48946 1.88811 R2 2.37755 -0.09804 0.00000 -0.48943 -0.48943 1.88811 R3 2.37739 -0.09794 0.00000 -0.48822 -0.48822 1.88917 A1 1.90950 -0.00375 0.00000 -0.01649 -0.01800 1.89151 A2 1.89868 -0.01898 0.00000 -0.03330 -0.03393 1.86475 A3 1.89873 -0.01899 0.00000 -0.03333 -0.03396 1.86477 D1 -2.07882 0.02649 0.00000 0.05842 0.05711 -2.02170 Item Value Threshold Converged? Maximum Force 0.098046 0.000450 NO RMS Force 0.065743 0.000300 NO Maximum Displacement 0.476103 0.001800 NO RMS Displacement 0.315382 0.001200 NO Predicted change in Energy=-1.390772D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.075550 0.424129 0.003852 2 1 0 -0.709632 -0.505543 -0.006408 3 1 0 -0.709619 0.897838 0.803845 4 1 0 -0.708031 0.888969 -0.801298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999145 0.000000 3 H 0.999146 1.620490 0.000000 4 H 0.999706 1.605153 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): 311.1835107 304.9700657 193.3762553 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 12.1060421702 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) = -56.5569186114 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 -0.018065022 0.001228767 -0.002140751 2 1 0.006380907 -0.013418941 0.001705432 3 1 0.006377756 0.005236176 0.012474380 4 1 0.005306359 0.006953999 -0.012039062 ------------------------------------------------------------------- Cartesian Forces: Max 0.018065022 RMS 0.009134587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014880856 RMS 0.009774472 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 0.15114 R2 0.03782 0.15115 R3 0.03788 0.03788 0.15127 A1 0.00058 0.00058 0.00063 0.18463 A2 0.01272 0.01272 0.01287 0.00154 0.13037 A3 0.01272 0.01272 0.01287 0.00153 -0.02966 D1 -0.01736 -0.01737 -0.01752 0.04735 0.03801 A3 D1 A3 0.13031 D1 0.03803 0.05058 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.11332 0.11333 0.13310 0.16000 Eigenvalues --- 0.23619 RFO step: Lambda=-2.72636421D-03 EMin= 4.34846187D-03 Quartic linear search produced a step of -0.06503. Iteration 1 RMS(Cart)= 0.09039594 RMS(Int)= 0.10106084 Iteration 2 RMS(Cart)= 0.07173227 RMS(Int)= 0.03820645 Iteration 3 RMS(Cart)= 0.01071096 RMS(Int)= 0.03660754 Iteration 4 RMS(Cart)= 0.00041745 RMS(Int)= 0.03660578 Iteration 5 RMS(Cart)= 0.00002872 RMS(Int)= 0.03660577 Iteration 6 RMS(Cart)= 0.00000210 RMS(Int)= 0.03660577 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.03660577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88811 0.01480 0.03183 0.06301 0.09484 1.98295 R2 1.88811 0.01481 0.03183 0.06303 0.09486 1.98297 R3 1.88917 0.01488 0.03175 0.06507 0.09682 1.98599 A1 1.89151 -0.00215 0.00117 -0.19149 -0.25879 1.63271 A2 1.86475 0.00103 0.00221 -0.24668 -0.24782 1.61693 A3 1.86477 0.00102 0.00221 -0.24690 -0.24805 1.61672 D1 -2.02170 0.00148 -0.00371 0.45877 0.38673 -1.63497 Item Value Threshold Converged? Maximum Force 0.014881 0.000450 NO RMS Force 0.009774 0.000300 NO Maximum Displacement 0.294401 0.001800 NO RMS Displacement 0.143052 0.001200 NO Predicted change in Energy=-1.233668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.231340 0.423945 0.004102 2 1 0 -0.656367 -0.453796 -0.004788 3 1 0 -0.656332 0.870580 0.759750 4 1 0 -0.658794 0.864663 -0.759071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.049334 0.000000 3 H 1.049344 1.529212 0.000000 4 H 1.050940 1.518974 1.518835 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): 255.6091538 252.9386300 216.3515516 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 11.6276689093 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) = -56.5482824012 A.U. after 10 cycles Convg = 0.6144D-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 0.062485369 0.001212344 -0.002058125 2 1 -0.020452242 -0.001109229 0.001308994 3 1 -0.020459394 -0.000591555 0.001624118 4 1 -0.021573733 0.000488440 -0.000874987 ------------------------------------------------------------------- Cartesian Forces: Max 0.062485369 RMS 0.020855395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026420910 RMS 0.016962017 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= 8.64D-03 DEPred=-1.23D-03 R=-7.00D+00 Trust test=-7.00D+00 RLast= 6.06D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16323 R2 0.04991 0.16324 R3 0.05047 0.05048 0.16438 A1 0.02424 0.02425 0.02437 0.06609 A2 -0.00125 -0.00125 -0.00162 -0.01611 0.14594 A3 -0.00127 -0.00128 -0.00164 -0.01614 -0.01407 D1 0.01458 0.01459 0.01501 -0.02750 0.00917 A3 D1 A3 0.14593 D1 0.00915 0.02053 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.80137. Iteration 1 RMS(Cart)= 0.10618512 RMS(Int)= 0.02992081 Iteration 2 RMS(Cart)= 0.01640577 RMS(Int)= 0.00528689 Iteration 3 RMS(Cart)= 0.00046407 RMS(Int)= 0.00526356 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00526356 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00526356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98295 -0.01029 -0.07600 0.00000 -0.07600 1.90695 R2 1.98297 -0.01029 -0.07602 0.00000 -0.07602 1.90695 R3 1.98599 -0.01091 -0.07759 0.00000 -0.07759 1.90840 A1 1.63271 0.01063 0.20739 0.00000 0.21709 1.84981 A2 1.61693 0.02639 0.19860 0.00000 0.20186 1.81878 A3 1.61672 0.02642 0.19878 0.00000 0.20204 1.81876 D1 -1.63497 -0.01325 -0.30992 0.00000 -0.30106 -1.93603 Item Value Threshold Converged? Maximum Force 0.026421 0.000450 NO RMS Force 0.016962 0.000300 NO Maximum Displacement 0.236234 0.001800 NO RMS Displacement 0.116936 0.001200 NO Predicted change in Energy=-1.344247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.106330 0.423278 0.005315 2 1 0 -0.698330 -0.499582 -0.007932 3 1 0 -0.698309 0.896179 0.797907 4 1 0 -0.699863 0.885518 -0.795299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.009114 0.000000 3 H 1.009117 1.611684 0.000000 4 H 1.009883 1.593252 1.593242 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): 300.4102957 293.5218845 196.0071783 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 12.0021613816 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) = -56.5574351772 A.U. after 11 cycles Convg = 0.2385D-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 -0.005254033 0.001490529 -0.002586738 2 1 0.002219728 -0.008313741 0.002089576 3 1 0.002213268 0.002348936 0.008247009 4 1 0.000821037 0.004474276 -0.007749847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313741 RMS 0.004779402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008523068 RMS 0.006073224 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 0.18091 R2 0.06759 0.18092 R3 0.06762 0.06762 0.18097 A1 0.03273 0.03275 0.03315 0.06179 A2 -0.00058 -0.00058 -0.00043 -0.02421 0.13751 A3 -0.00061 -0.00061 -0.00046 -0.02425 -0.02251 D1 0.01938 0.01939 0.01950 -0.02270 0.01185 A3 D1 A3 0.13747 D1 0.01184 0.02109 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03957 0.11332 0.11333 0.13223 0.16000 Eigenvalues --- 0.31995 RFO step: Lambda=-1.24772697D-03 EMin= 3.95727908D-02 Quartic linear search produced a step of 0.04882. Iteration 1 RMS(Cart)= 0.03995462 RMS(Int)= 0.00160551 Iteration 2 RMS(Cart)= 0.00071361 RMS(Int)= 0.00138921 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00138921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90695 0.00847 0.00092 0.02806 0.02898 1.93593 R2 1.90695 0.00847 0.00092 0.02808 0.02900 1.93595 R3 1.90840 0.00852 0.00094 0.02836 0.02929 1.93770 A1 1.84981 -0.00173 -0.00204 0.00789 0.00332 1.85312 A2 1.81878 0.00432 -0.00224 0.05555 0.05226 1.87105 A3 1.81876 0.00432 -0.00225 0.05559 0.05230 1.87106 D1 -1.93603 -0.00129 0.00418 -0.04953 -0.04756 -1.98358 Item Value Threshold Converged? Maximum Force 0.008523 0.000450 NO RMS Force 0.006073 0.000300 NO Maximum Displacement 0.058729 0.001800 NO RMS Displacement 0.039834 0.001200 NO Predicted change in Energy=-6.480619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.088246 0.427280 -0.001612 2 1 0 -0.703206 -0.522038 0.004428 3 1 0 -0.703186 0.896702 0.823552 4 1 0 -0.708195 0.903449 -0.826377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.024450 0.000000 3 H 1.024463 1.638228 0.000000 4 H 1.025385 1.649932 1.649950 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): 294.1932583 289.8190062 185.0718156 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 11.8086279760 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) = -56.5575252986 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 0.002685516 -0.000408140 0.000711165 2 1 -0.001012088 0.006528777 -0.001270440 3 1 -0.001019651 -0.002165364 -0.006296229 4 1 -0.000653776 -0.003955272 0.006855504 ------------------------------------------------------------------- Cartesian Forces: Max 0.006855504 RMS 0.003669561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007592752 RMS 0.004867547 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= -9.01D-05 DEPred=-6.48D-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 0.22271 R2 0.10945 0.22284 R3 0.11868 0.11875 0.24203 A1 -0.00916 -0.00917 -0.01100 0.06966 A2 0.00897 0.00899 0.01174 -0.03130 0.14236 A3 0.00897 0.00898 0.01173 -0.03133 -0.01764 D1 -0.01889 -0.01889 -0.02002 -0.02559 -0.00509 A3 D1 A3 0.14236 D1 -0.00511 0.01949 ITU= 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05155 0.11312 0.11332 0.14709 0.16000 Eigenvalues --- 0.46524 RFO step: Lambda=-9.91823407D-06 EMin= 5.15474031D-02 Quartic linear search produced a step of -0.46544. Iteration 1 RMS(Cart)= 0.01958461 RMS(Int)= 0.00034567 Iteration 2 RMS(Cart)= 0.00022717 RMS(Int)= 0.00024259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93593 -0.00644 -0.01349 0.00262 -0.01087 1.92506 R2 1.93595 -0.00645 -0.01350 0.00259 -0.01091 1.92505 R3 1.93770 -0.00759 -0.01363 -0.00275 -0.01638 1.92131 A1 1.85312 0.00095 -0.00154 -0.00676 -0.00786 1.84526 A2 1.87105 -0.00320 -0.02433 -0.00155 -0.02571 1.84534 A3 1.87106 -0.00321 -0.02434 -0.00156 -0.02574 1.84532 D1 -1.98358 0.00194 0.02213 0.00924 0.03178 -1.95180 Item Value Threshold Converged? Maximum Force 0.007593 0.000450 NO RMS Force 0.004868 0.000300 NO Maximum Displacement 0.028803 0.001800 NO RMS Displacement 0.019696 0.001200 NO Predicted change in Energy=-2.324141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.098987 0.426238 0.000194 2 1 0 -0.699945 -0.511051 -0.000579 3 1 0 -0.699925 0.895544 0.811511 4 1 0 -0.703975 0.894662 -0.811135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018698 0.000000 3 H 1.018692 1.624191 0.000000 4 H 1.016716 1.622666 1.622651 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): 293.9481952 293.3780347 190.3284590 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 11.8939049002 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) = -56.5577664485 A.U. after 9 cycles Convg = 0.4277D-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 0.000091101 -0.000764475 0.001306987 2 1 -0.000240882 0.000556205 0.000031499 3 1 -0.000244515 -0.000300431 -0.000457478 4 1 0.000394296 0.000508701 -0.000881007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306987 RMS 0.000592949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001091277 RMS 0.000524119 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=-2.32D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.2000D+00 1.6156D-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 0.21260 R2 0.09938 0.21281 R3 0.11618 0.11640 0.26806 A1 -0.00476 -0.00477 -0.00657 0.06462 A2 0.00389 0.00398 0.02029 -0.03886 0.13676 A3 0.00388 0.00397 0.02032 -0.03890 -0.02323 D1 -0.01169 -0.01176 -0.02416 -0.02275 -0.00685 A3 D1 A3 0.13677 D1 -0.00688 0.02408 ITU= 1 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04611 0.11332 0.11937 0.15364 0.16000 Eigenvalues --- 0.45959 RFO step: Lambda=-1.56706530D-05 EMin= 4.61093866D-02 Quartic linear search produced a step of -0.01419. Iteration 1 RMS(Cart)= 0.00345278 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92506 -0.00061 0.00015 -0.00534 -0.00518 1.91988 R2 1.92505 -0.00060 0.00015 -0.00526 -0.00510 1.91995 R3 1.92131 0.00109 0.00023 0.00861 0.00884 1.93015 A1 1.84526 -0.00003 0.00011 -0.00110 -0.00098 1.84428 A2 1.84534 0.00005 0.00036 -0.00142 -0.00106 1.84429 A3 1.84532 0.00005 0.00037 -0.00142 -0.00105 1.84427 D1 -1.95180 -0.00001 -0.00045 0.00241 0.00197 -1.94984 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.004144 0.001800 NO RMS Displacement 0.003453 0.001200 NO Predicted change in Energy=-7.876978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.099550 0.425160 0.002042 2 1 0 -0.700060 -0.508956 0.000751 3 1 0 -0.700036 0.893351 0.810389 4 1 0 -0.703187 0.895838 -0.813190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015955 0.000000 3 H 1.015992 1.619252 0.000000 4 H 1.021394 1.623563 1.623583 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): 294.5027565 292.8928798 190.5704876 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 11.8973254363 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) = -56.5577523450 A.U. after 7 cycles Convg = 0.1636D-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 -0.000022534 0.002060742 -0.003530675 2 1 0.000595058 -0.001711377 -0.000103375 3 1 0.000577503 0.000934128 0.001408931 4 1 -0.001150026 -0.001283493 0.002225118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530675 RMS 0.001610349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002813004 RMS 0.001434007 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= 1.41D-05 DEPred=-7.88D-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 0.28666 R2 0.17233 0.28467 R3 0.00010 0.00206 0.44845 A1 0.00107 0.00098 -0.01502 0.06353 A2 0.00521 0.00528 0.01870 -0.03903 0.13686 A3 0.00513 0.00521 0.01882 -0.03909 -0.02314 D1 -0.01912 -0.01908 -0.01221 -0.02309 -0.00630 A3 D1 A3 0.13686 D1 -0.00632 0.02480 ITU= -1 1 0 0 -1 1 1 1 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.73671. Iteration 1 RMS(Cart)= 0.00254376 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000141 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 1.91988 0.00181 0.00382 0.00000 0.00382 1.92370 R2 1.91995 0.00178 0.00376 0.00000 0.00376 1.92371 R3 1.93015 -0.00281 -0.00651 0.00000 -0.00651 1.92364 A1 1.84428 0.00014 0.00072 0.00000 0.00072 1.84500 A2 1.84429 0.00003 0.00078 0.00000 0.00078 1.84506 A3 1.84427 0.00003 0.00078 0.00000 0.00078 1.84505 D1 -1.94984 -0.00018 -0.00145 0.00000 -0.00145 -1.95129 Item Value Threshold Converged? Maximum Force 0.002813 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.003053 0.001800 NO RMS Displacement 0.002544 0.001200 NO Predicted change in Energy=-2.029310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.099136 0.425954 0.000681 2 1 0 -0.699975 -0.510499 -0.000229 3 1 0 -0.699954 0.894966 0.811216 4 1 0 -0.703767 0.894972 -0.811676 --------------------------------------------------------------------- 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 1.622901 1.622896 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): 293.6733587 293.6700267 190.3928795 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 11.8947803069 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) = -56.5577685221 A.U. after 7 cycles Convg = 0.1177D-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 0.000070423 -0.000016687 0.000026257 2 1 -0.000022922 -0.000037348 -0.000003491 3 1 -0.000030158 0.000022483 0.000031268 4 1 -0.000017344 0.000031551 -0.000054034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070423 RMS 0.000034723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052467 RMS 0.000038834 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 0.28499 R2 0.17070 0.28307 R3 -0.00016 0.00178 0.45319 A1 0.00058 0.00049 -0.01535 0.06258 A2 0.00519 0.00527 0.01868 -0.03857 0.13706 A3 0.00512 0.00520 0.01881 -0.03863 -0.02294 D1 -0.01909 -0.01905 -0.01251 -0.02361 -0.00624 A3 D1 A3 0.13706 D1 -0.00627 0.02584 ITU= 0 -1 1 0 0 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04865 0.11332 0.14568 0.16000 0.45392 Eigenvalues --- 0.45891 RFO step: Lambda=-1.12357042D-07 EMin= 4.86541624D-02 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00036884 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 -1.95129 -0.00005 0.00000 -0.00107 -0.00107 -1.95235 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000630 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-5.618230D-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) 105.7143 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7134 -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 -1.099136 0.425954 0.000681 2 1 0 -0.699975 -0.510499 -0.000229 3 1 0 -0.699954 0.894966 0.811216 4 1 0 -0.703767 0.894972 -0.811676 --------------------------------------------------------------------- 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 1.622901 1.622896 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): 293.6733587 293.6700267 190.3928795 ********************************************************************** 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 0.487884 -0.032381 4 H 0.337920 -0.032380 -0.032381 0.487867 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): = 69.6921 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= -12.3424 YY= -6.1585 ZZ= -6.1606 XY= 0.7816 XZ= 0.0110 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1219 YY= 2.0620 ZZ= 2.0599 XY= 0.7816 XZ= 0.0110 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.5716 YYY= -8.6385 ZZZ= -0.0135 XYY= 7.2175 XXY= -5.2502 XXZ= -0.0208 XZZ= 6.8849 YZZ= -1.8560 YYZ= -0.0053 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.2298 YYYY= -17.7329 ZZZZ= -9.7173 XXXY= 13.8674 XXXZ= 0.0338 YYYX= 9.3809 YYYZ= -0.0058 ZZZX= 0.0145 ZZZY= -0.0070 XXYY= -13.0874 XXZZ= -10.8516 YYZZ= -3.7015 XXYZ= -0.0110 YYXZ= 0.0084 ZZXY= 2.4918 N-N= 1.189478030688D+01 E-N=-1.556690782664D+02 KE= 5.604610913840D+01 1|1|UNPC-CHWS-LAP73|FOpt|RB3LYP|6-31G(d,p)|H3N1|AVC110|07-Feb-2013|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3_AVC||0,1|N,-1.099 1360876,0.4259540676,0.0006807129|H,-0.6999749168,-0.5104990384,-0.000 2287368|H,-0.6999541803,0.894966394,0.811215539|H,-0.7037672853,0.8949 716667,-0.8116756752||Version=EM64W-G09RevC.01|HF=-56.5577685|RMSD=1.1 77e-009|RMSF=3.472e-005|Dipole=0.7270426,0.0009707,-0.0016928|Quadrupo le=-3.0645127,1.5330345,1.5314782,0.5810859,0.0081727,-0.0013979|PG=C0 1 [X(H3N1)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 09:03:54 2013.