Entering Link 1 = C:\G09W\l1.exe PID= 2360. 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 23-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\NH_3_ORIGINAL.chk --------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity nosymm --------------------------------------------- 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=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.07671 0.21643 -0.8165 H 0.41004 -0.72638 -0.8165 H 0.41005 0.68783 0. H 0.41005 0.68783 -1.63299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 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 0.076714 0.216431 -0.816497 2 1 0 0.410036 -0.726383 -0.816497 3 1 0 0.410053 0.687831 0.000000 4 1 0 0.410053 0.687831 -1.632993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520796 311.9518750 188.0456660 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819750 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 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=937145. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5466583911 A.U. after 10 cycles Convg = 0.6645D-09 -V/T = 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29671 -0.84506 -0.46119 -0.46119 -0.24214 Alpha virt. eigenvalues -- 0.08560 0.17594 0.17594 0.68995 0.68995 Alpha virt. eigenvalues -- 0.72165 0.91416 0.93430 0.93430 1.12582 Alpha virt. eigenvalues -- 1.67623 1.67623 2.00996 2.42220 2.42220 Alpha virt. eigenvalues -- 3.68771 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.922970 0.328376 0.328377 0.328377 2 H 0.328376 0.428962 -0.030019 -0.030019 3 H 0.328377 -0.030019 0.428962 -0.030019 4 H 0.328377 -0.030019 -0.030019 0.428962 Mulliken atomic charges: 1 1 N -0.908099 2 H 0.302700 3 H 0.302700 4 H 0.302700 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): = 51.9828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7033 Y= 0.0000 Z= 0.0000 Tot= 1.7033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2748 YY= -5.9717 ZZ= -5.9717 XY= 0.3687 XZ= -1.3907 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5354 YY= 0.7677 ZZ= 0.7677 XY= 0.3687 XZ= -1.3907 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9900 YYY= -4.7138 ZZZ= 14.6276 XYY= -0.1782 XXY= -1.7909 XXZ= 6.7563 XZZ= 0.8776 YZZ= -0.4561 YYZ= 4.8759 XYZ= -0.3010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9528 YYYY= -11.6145 ZZZZ= -33.0989 XXXY= -0.6471 XXXZ= 2.4413 YYYX= -0.5637 YYYZ= 3.8488 ZZZX= -0.2952 ZZZY= 1.1172 XXYY= -3.5024 XXZZ= -8.6313 YYZZ= -6.9695 XXYZ= 1.4623 YYXZ= 0.1455 ZZXY= 0.6034 N-N= 1.208488197504D+01 E-N=-1.560650900849D+02 KE= 5.609721568068D+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 -0.021992669 -0.000003432 -0.000000006 2 1 0.007331142 -0.011346382 0.000000000 3 1 0.007330765 0.005674909 0.009827095 4 1 0.007330762 0.005674905 -0.009827089 ------------------------------------------------------------------- Cartesian Forces: Max 0.021992669 RMS 0.009270007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013142724 RMS 0.008932238 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.64954947D-03 EMin= 5.63503340D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02198148 RMS(Int)= 0.00145450 Iteration 2 RMS(Cart)= 0.00091786 RMS(Int)= 0.00102809 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00102809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01314 0.00000 0.02746 0.02746 1.91719 R2 1.88973 0.01314 0.00000 0.02746 0.02746 1.91719 R3 1.88973 0.01314 0.00000 0.02746 0.02746 1.91719 A1 1.91063 -0.00045 0.00000 -0.02963 -0.03150 1.87913 A2 1.91063 -0.00318 0.00000 -0.03310 -0.03391 1.87672 A3 1.91063 -0.00319 0.00000 -0.03312 -0.03393 1.87671 D1 -2.09439 0.00446 0.00000 0.07684 0.07523 -2.01917 Item Value Threshold Converged? Maximum Force 0.013143 0.000450 NO RMS Force 0.008932 0.000300 NO Maximum Displacement 0.050062 0.001800 NO RMS Displacement 0.022059 0.001200 NO Predicted change in Energy=-8.163058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.050222 0.216232 -0.816158 2 1 0 0.418821 -0.728970 -0.817091 3 1 0 0.418840 0.689641 0.001940 4 1 0 0.418972 0.688807 -1.634678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014532 0.000000 3 H 1.014534 1.638069 0.000000 4 H 1.014534 1.636625 1.636618 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): 299.5916535 299.0271682 187.1023717 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9232537641 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 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=937145. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5477492473 A.U. after 10 cycles Convg = 0.1505D-08 -V/T = 2.0090 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 -0.007807466 0.000098937 -0.000176948 2 1 0.002633281 -0.001265833 0.000168505 3 1 0.002629023 0.000488604 0.001182527 4 1 0.002545163 0.000678293 -0.001174084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007807466 RMS 0.002683713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002726813 RMS 0.002064820 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= -1.09D-03 DEPred=-8.16D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1770D-01 Trust test= 1.34D+00 RLast= 1.06D-01 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48295 R2 0.00605 0.48291 R3 0.00554 0.00552 0.48190 A1 0.04113 0.04114 0.04113 0.14476 A2 0.03112 0.03113 0.03118 -0.01659 0.14354 A3 0.03112 0.03113 0.03118 -0.01660 -0.01647 D1 0.01106 0.01106 0.01098 0.00257 0.00070 A3 D1 A3 0.14353 D1 0.00070 0.01262 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04138 0.15229 0.16000 0.47686 0.47688 Eigenvalues --- 0.50039 RFO step: Lambda=-1.81985196D-04 EMin= 4.13766595D-02 Quartic linear search produced a step of 0.49488. Iteration 1 RMS(Cart)= 0.02262615 RMS(Int)= 0.00177089 Iteration 2 RMS(Cart)= 0.00084162 RMS(Int)= 0.00152796 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00152796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91719 0.00213 0.01359 -0.00365 0.00994 1.92713 R2 1.91719 0.00214 0.01359 -0.00364 0.00995 1.92714 R3 1.91719 0.00219 0.01359 -0.00348 0.01011 1.92730 A1 1.87913 -0.00060 -0.01559 -0.01964 -0.03804 1.84109 A2 1.87672 -0.00202 -0.01678 -0.01809 -0.03589 1.84083 A3 1.87671 -0.00202 -0.01679 -0.01808 -0.03590 1.84081 D1 -2.01917 0.00273 0.03723 0.04102 0.07572 -1.94344 Item Value Threshold Converged? Maximum Force 0.002727 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.047362 0.001800 NO RMS Displacement 0.022909 0.001200 NO Predicted change in Energy=-2.055215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025160 0.216388 -0.816431 2 1 0 0.427224 -0.720798 -0.816550 3 1 0 0.427243 0.685086 -0.004865 4 1 0 0.427229 0.685033 -1.628141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019792 0.000000 3 H 1.019798 1.623374 0.000000 4 H 1.019883 1.623281 1.623275 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): 292.1670450 292.1317616 190.2957066 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8746645689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 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=937145. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5479431894 A.U. after 10 cycles Convg = 0.8060D-09 -V/T = 2.0092 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 0.000983613 0.000042201 -0.000074292 2 1 -0.000310548 -0.000139273 0.000017326 3 1 -0.000318182 0.000054980 0.000129557 4 1 -0.000354883 0.000042092 -0.000072591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983613 RMS 0.000334784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000439202 RMS 0.000286905 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-04 DEPred=-2.06D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.3431D-01 3.0087D-01 Trust test= 9.44D-01 RLast= 1.00D-01 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48265 R2 0.00576 0.48262 R3 0.00573 0.00571 0.48259 A1 0.05771 0.05772 0.05787 0.13421 A2 0.03526 0.03526 0.03510 -0.02857 0.13798 A3 0.03525 0.03525 0.03509 -0.02858 -0.02203 D1 0.02567 0.02568 0.02615 0.00844 -0.00566 A3 D1 A3 0.13797 D1 -0.00567 0.03045 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04642 0.15194 0.16000 0.47688 0.47690 Eigenvalues --- 0.50118 RFO step: Lambda=-4.99367046D-07 EMin= 4.64152459D-02 Quartic linear search produced a step of -0.12295. Iteration 1 RMS(Cart)= 0.00312912 RMS(Int)= 0.00010653 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00010557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92713 0.00000 -0.00122 0.00051 -0.00071 1.92642 R2 1.92714 0.00000 -0.00122 0.00051 -0.00071 1.92643 R3 1.92730 -0.00006 -0.00124 0.00040 -0.00084 1.92646 A1 1.84109 0.00008 0.00468 -0.00029 0.00458 1.84567 A2 1.84083 0.00043 0.00441 0.00056 0.00504 1.84587 A3 1.84081 0.00043 0.00441 0.00056 0.00505 1.84586 D1 -1.94344 -0.00044 -0.00931 -0.00013 -0.00927 -1.95271 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000287 0.000300 YES Maximum Displacement 0.006006 0.001800 NO RMS Displacement 0.003127 0.001200 NO Predicted change in Energy=-4.759194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.028338 0.216436 -0.816513 2 1 0 0.426178 -0.722143 -0.816446 3 1 0 0.426197 0.685668 -0.003648 4 1 0 0.426143 0.685747 -1.629381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019416 0.000000 3 H 1.019421 1.625599 0.000000 4 H 1.019439 1.625736 1.625733 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): 292.9421246 292.8919240 189.7391546 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8774948865 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 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=937145. SCF Done: E(RB3LYP) = -56.5479475811 A.U. after 7 cycles Convg = 0.1602D-08 -V/T = 2.0092 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 -0.000009319 -0.000003327 0.000003083 2 1 0.000007400 -0.000015309 -0.000014745 3 1 0.000000205 0.000021197 0.000006312 4 1 0.000001714 -0.000002561 0.000005350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021197 RMS 0.000009752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016083 RMS 0.000012925 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.39D-06 DEPred=-4.76D-06 R= 9.23D-01 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.3431D-01 3.7890D-02 Trust test= 9.23D-01 RLast= 1.26D-02 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48414 R2 0.00724 0.48411 R3 0.00747 0.00746 0.48425 A1 0.04752 0.04754 0.04817 0.12492 A2 0.03045 0.03045 0.03139 -0.03434 0.13712 A3 0.03044 0.03044 0.03139 -0.03435 -0.02288 D1 0.01952 0.01954 0.01931 0.00584 -0.01037 A3 D1 A3 0.13712 D1 -0.01038 0.03351 ITU= 1 1 1 0 Eigenvalues --- 0.04935 0.15542 0.16000 0.47667 0.47688 Eigenvalues --- 0.50478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99799 0.00201 Iteration 1 RMS(Cart)= 0.00007431 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92642 0.00002 0.00000 0.00003 0.00003 1.92645 R2 1.92643 0.00002 0.00000 0.00003 0.00003 1.92646 R3 1.92646 0.00000 0.00000 -0.00001 -0.00001 1.92645 A1 1.84567 0.00002 -0.00001 0.00015 0.00014 1.84581 A2 1.84587 -0.00001 -0.00001 -0.00006 -0.00007 1.84580 A3 1.84586 -0.00001 -0.00001 -0.00006 -0.00007 1.84579 D1 -1.95271 -0.00001 0.00002 -0.00011 -0.00009 -1.95280 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.899436D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0194 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0194 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0194 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7493 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7607 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.76 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.028338 0.216436 -0.816513 2 1 0 0.426178 -0.722143 -0.816446 3 1 0 0.426197 0.685668 -0.003648 4 1 0 0.426143 0.685747 -1.629381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019416 0.000000 3 H 1.019421 1.625599 0.000000 4 H 1.019439 1.625736 1.625733 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): 292.9421246 292.8919240 189.7391546 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30603 -0.84534 -0.45226 -0.45223 -0.25240 Alpha virt. eigenvalues -- 0.07859 0.16778 0.16779 0.68317 0.68322 Alpha virt. eigenvalues -- 0.72190 0.91512 0.91513 0.92230 1.15611 Alpha virt. eigenvalues -- 1.67543 1.67545 1.94054 2.40299 2.40302 Alpha virt. eigenvalues -- 3.66833 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.940720 0.315648 0.315648 0.315650 2 H 0.315648 0.449974 -0.030761 -0.030748 3 H 0.315648 -0.030761 0.449977 -0.030749 4 H 0.315650 -0.030748 -0.030749 0.449955 Mulliken atomic charges: 1 1 N -0.887666 2 H 0.295888 3 H 0.295886 4 H 0.295892 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): = 52.1536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9121 Y= 0.0000 Z= 0.0000 Tot= 1.9121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2214 YY= -6.1583 ZZ= -6.1581 XY= 0.4138 XZ= -1.5611 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3755 YY= 0.6876 ZZ= 0.6879 XY= 0.4138 XZ= -1.5611 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0515 YYY= -4.7761 ZZZ= 15.0843 XYY= 0.0624 XXY= -1.7794 XXZ= 6.7130 XZZ= 1.2475 YZZ= -0.5549 YYZ= 5.0282 XYZ= -0.3379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9282 YYYY= -12.0422 ZZZZ= -34.2710 XXXY= -0.4440 XXXZ= 1.6751 YYYX= -0.4143 YYYZ= 3.8996 ZZZX= -0.9743 ZZZY= 1.3598 XXYY= -3.5337 XXZZ= -8.6298 YYZZ= -7.2701 XXYZ= 1.4530 YYXZ= -0.0510 ZZXY= 0.6861 N-N= 1.187749488650D+01 E-N=-1.555986220784D+02 KE= 5.603389741565D+01 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|6-31G(d)|H3N1|MC1210|23-Jan-2013|0||# opt b3lyp/6-31g(d) geom=connectivity nosymm||Title Card Required||0,1| N,0.0283375385,0.216436395,-0.8165126756|H,0.4261782463,-0.722142887,- 0.8164456943|H,0.426196685,0.6856682844,-0.0036480099|H,0.4261429803,0 .6857474775,-1.6293805503||Version=EM64W-G09RevC.01|HF=-56.5479476|RMS D=1.602e-009|RMSF=9.752e-006|Dipole=0.7522972,-0.0000132,0.0000123|Qua drupole=-1.0226361,0.5112265,0.5114096,0.3076547,-1.1606734,-0.0001791 |PG=C01 [X(H3N1)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 21:02:35 2013.