Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102517/Gau-3244.inp" -scrdir="/home/scan-user-1/run/102517/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3245. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8302115.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- NH3 OPT 631g dp --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.01639 -0.57377 0. H -0.6864 -1.50716 0. H -0.67972 -0.09766 0.82466 H -0.68305 -0.10237 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.99 estimate D2E/DX2 ! ! R2 R(1,3) 1.01 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 -1.016393 -0.573770 0.000000 2 1 0 -0.686405 -1.507155 0.000000 3 1 0 -0.679721 -0.097656 0.824662 4 1 0 -0.683054 -0.102370 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.990000 0.000000 3 H 1.010000 1.633034 0.000000 4 H 1.000000 1.624838 1.641169 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001747 0.001752 -0.099983 2 1 0 -0.243399 0.900779 0.236847 3 1 0 0.920565 -0.244619 0.229777 4 1 0 -0.664936 -0.668423 0.233255 --------------------------------------------------------------------- Rotational constants (GHZ): 314.9575026 308.9816581 188.0276948 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0856269944 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5564596236 A.U. after 10 cycles NFock= 10 Conv=0.90D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29692 -0.84381 -0.46032 -0.45709 -0.24294 Alpha virt. eigenvalues -- 0.08631 0.17494 0.17882 0.68336 0.68551 Alpha virt. eigenvalues -- 0.71653 0.87231 0.88588 0.89307 1.11424 Alpha virt. eigenvalues -- 1.43198 1.43242 1.90030 2.08378 2.21299 Alpha virt. eigenvalues -- 2.22788 2.42127 2.43313 2.72731 3.00524 Alpha virt. eigenvalues -- 3.01782 3.26822 3.43198 3.45181 3.94365 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677812 0.353054 0.349983 0.351523 2 H 0.353054 0.465947 -0.032011 -0.032369 3 H 0.349983 -0.032011 0.470842 -0.031663 4 H 0.351523 -0.032369 -0.031663 0.468364 Mulliken charges: 1 1 N -0.732373 2 H 0.245379 3 H 0.242848 4 H 0.244146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0103 Y= -0.0106 Z= 1.6446 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9624 YY= -5.9936 ZZ= -8.8081 XY= 0.0001 XZ= -0.0107 YZ= 0.0109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9589 YY= 0.9277 ZZ= -1.8867 XY= 0.0001 XZ= -0.0107 YZ= 0.0109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6002 YYY= 0.5724 ZZZ= 1.4592 XYY= -0.5872 XXY= -0.5858 XXZ= 0.7699 XZZ= -0.0067 YZZ= 0.0065 YYZ= 0.7664 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3630 YYYY= -9.2778 ZZZZ= -9.3086 XXXY= -0.0140 XXXZ= 0.1890 YYYX= 0.0141 YYYZ= 0.2021 ZZZX= -0.0155 ZZZY= 0.0157 XXYY= -3.1070 XXZZ= -3.2315 YYZZ= -3.1984 XXYZ= -0.1915 YYXZ= -0.1994 ZZXY= 0.0000 N-N= 1.208562699442D+01 E-N=-1.561001220402D+02 KE= 5.610394545402D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.020143792 0.013297320 0.007328382 2 1 0.009878389 -0.019526240 0.000196436 3 1 0.003620364 0.000828876 0.001072044 4 1 0.006645039 0.005400044 -0.008596862 ------------------------------------------------------------------- Cartesian Forces: Max 0.020143792 RMS 0.010317291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021702307 RMS 0.009639736 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 0.49491 R2 0.00000 0.45973 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 0.45973 0.47688 Eigenvalues --- 0.49491 RFO step: Lambda=-1.73476582D-03 EMin= 5.63503352D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02195686 RMS(Int)= 0.00122784 Iteration 2 RMS(Cart)= 0.00077235 RMS(Int)= 0.00087135 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00087135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87083 0.02170 0.00000 0.04370 0.04370 1.91453 R2 1.90862 0.00247 0.00000 0.00536 0.00536 1.91398 R3 1.88973 0.01178 0.00000 0.02461 0.02461 1.91434 A1 1.91063 -0.00043 0.00000 -0.02732 -0.02890 1.88173 A2 1.91063 -0.00252 0.00000 -0.02791 -0.02861 1.88203 A3 1.91063 -0.00334 0.00000 -0.03302 -0.03371 1.87692 D1 -2.09439 0.00411 0.00000 0.07077 0.06941 -2.02498 Item Value Threshold Converged? Maximum Force 0.021702 0.000450 NO RMS Force 0.009640 0.000300 NO Maximum Displacement 0.045864 0.001800 NO RMS Displacement 0.022019 0.001200 NO Predicted change in Energy=-8.623756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.040664 -0.570318 0.002423 2 1 0 -0.677438 -1.516091 0.002020 3 1 0 -0.672613 -0.097373 0.818939 4 1 0 -0.674859 -0.097171 -0.815218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013124 0.000000 3 H 1.012836 1.637113 0.000000 4 H 1.013024 1.637443 1.634159 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000402 -0.000016 -0.109707 2 1 0 -0.943963 -0.043040 0.256710 3 1 0 0.435987 0.837798 0.255625 4 1 0 0.510790 -0.794647 0.255617 --------------------------------------------------------------------- Rotational constants (GHZ): 301.1428526 299.9115471 187.3000675 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9404006473 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779953 0.000079 0.003283 -0.625829 Ang= 77.49 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575535884 A.U. after 10 cycles NFock= 10 Conv=0.80D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007675739 0.000261796 -0.000098187 2 1 0.002624230 -0.000947287 -0.000027157 3 1 0.002552123 0.000394503 0.001340635 4 1 0.002499387 0.000290988 -0.001215291 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675739 RMS 0.002630821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743153 RMS 0.002022878 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=-8.62D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0228D-01 Trust test= 1.27D+00 RLast= 1.01D-01 DXMaxT set to 3.02D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53986 R2 -0.02614 0.45631 R3 0.00821 -0.01442 0.47339 A1 0.05973 0.00657 0.03230 0.14775 A2 0.05547 0.00645 0.03017 -0.01215 0.14799 A3 0.03986 0.00724 0.02303 -0.01451 -0.01405 D1 0.01270 -0.00070 0.00578 0.00206 0.00178 A3 D1 A3 0.14565 D1 0.00035 0.01147 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04296 0.15271 0.16055 0.44608 0.47657 Eigenvalues --- 0.55436 RFO step: Lambda=-2.63390412D-04 EMin= 4.29634752D-02 Quartic linear search produced a step of 0.39934. Iteration 1 RMS(Cart)= 0.02232802 RMS(Int)= 0.00160771 Iteration 2 RMS(Cart)= 0.00082224 RMS(Int)= 0.00134931 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00134931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91453 0.00183 0.01745 -0.00541 0.01204 1.92657 R2 1.91398 0.00219 0.00214 0.00534 0.00748 1.92147 R3 1.91434 0.00202 0.00983 -0.00004 0.00979 1.92413 A1 1.88173 -0.00058 -0.01154 -0.02328 -0.03730 1.84443 A2 1.88203 -0.00243 -0.01142 -0.02605 -0.03839 1.84364 A3 1.87692 -0.00163 -0.01346 -0.01790 -0.03227 1.84465 D1 -2.02498 0.00274 0.02772 0.04960 0.07510 -1.94988 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.002023 0.000300 NO Maximum Displacement 0.046705 0.001800 NO RMS Displacement 0.022613 0.001200 NO Predicted change in Energy=-1.918567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.065379 -0.568846 0.002919 2 1 0 -0.668793 -1.508044 0.001956 3 1 0 -0.664687 -0.102220 0.812600 4 1 0 -0.666715 -0.101842 -0.809310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019498 0.000000 3 H 1.016797 1.622806 0.000000 4 H 1.018205 1.623441 1.621911 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000328 0.000347 -0.119595 2 1 0 -0.917166 -0.197846 0.278274 3 1 0 0.286608 0.890467 0.279911 4 1 0 0.628262 -0.695050 0.278981 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7162352 293.2215532 190.4339391 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8927740922 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996542 -0.000605 0.001235 -0.083073 Ang= -9.53 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577654926 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000309964 -0.001561333 -0.000984719 2 1 -0.000544987 0.001072605 0.000029970 3 1 0.000360667 0.000502441 0.000889687 4 1 -0.000125644 -0.000013712 0.000065062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561333 RMS 0.000715669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200108 RMS 0.000616186 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= -2.12D-04 DEPred=-1.92D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 5.0836D-01 2.9765D-01 Trust test= 1.10D+00 RLast= 9.92D-02 DXMaxT set to 3.02D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57245 R2 -0.03401 0.45059 R3 0.02106 -0.02105 0.47681 A1 0.08730 0.01692 0.05104 0.13283 A2 0.05894 0.01466 0.03575 -0.02927 0.13749 A3 0.04573 0.01470 0.02947 -0.02936 -0.02399 D1 0.04226 0.00031 0.02117 0.00837 -0.00440 A3 D1 A3 0.13635 D1 -0.00377 0.02855 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04244 0.15100 0.16066 0.43895 0.47710 Eigenvalues --- 0.59126 RFO step: Lambda=-4.55514523D-06 EMin= 4.24427533D-02 Quartic linear search produced a step of -0.04634. Iteration 1 RMS(Cart)= 0.00132500 RMS(Int)= 0.00004365 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92657 -0.00120 -0.00056 -0.00168 -0.00224 1.92433 R2 1.92147 0.00108 -0.00035 0.00241 0.00207 1.92354 R3 1.92413 -0.00011 -0.00045 0.00019 -0.00026 1.92387 A1 1.84443 0.00000 0.00173 -0.00044 0.00137 1.84580 A2 1.84364 0.00014 0.00178 0.00009 0.00189 1.84553 A3 1.84465 0.00009 0.00150 -0.00008 0.00144 1.84609 D1 -1.94988 -0.00010 -0.00348 0.00049 -0.00292 -1.95280 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-2.869878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.064374 -0.569357 0.002537 2 1 0 -0.669272 -1.507895 0.001863 3 1 0 -0.664855 -0.101849 0.813661 4 1 0 -0.667073 -0.101852 -0.809896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018312 0.000000 3 H 1.017891 1.623576 0.000000 4 H 1.018066 1.623550 1.623559 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000104 -0.000024 -0.119193 2 1 0 -0.726487 0.592698 0.277927 3 1 0 0.876131 0.332669 0.278293 4 1 0 -0.150374 -0.925198 0.278131 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6908852 293.6823551 190.2367388 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8930770491 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901214 0.000249 -0.000577 0.433374 Ang= 51.36 deg. Keep R1 ints in memory in canonical form, NReq=992426. 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. SCF Done: E(RB3LYP) = -56.5577685856 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000067214 -0.000287823 -0.000133814 2 1 -0.000103322 0.000280014 0.000015811 3 1 0.000050821 0.000028903 0.000019139 4 1 -0.000014713 -0.000021095 0.000098863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287823 RMS 0.000131915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298167 RMS 0.000122678 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-06 DEPred=-2.87D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-03 DXNew= 5.0836D-01 1.5136D-02 Trust test= 1.08D+00 RLast= 5.05D-03 DXMaxT set to 3.02D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47693 R2 0.01481 0.45269 R3 0.00146 -0.00293 0.47514 A1 0.04650 0.03642 0.04003 0.12196 A2 0.04770 0.02270 0.03325 -0.03473 0.13516 A3 0.02038 0.03757 0.02651 -0.03231 -0.02408 D1 0.01618 0.00628 0.01194 0.00223 -0.00873 A3 D1 A3 0.13862 D1 -0.00723 0.02688 ITU= 1 1 1 0 Eigenvalues --- 0.04417 0.15209 0.15952 0.44732 0.47675 Eigenvalues --- 0.49059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.59533339D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12261 -0.12261 Iteration 1 RMS(Cart)= 0.00027387 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92433 -0.00030 -0.00027 -0.00034 -0.00061 1.92372 R2 1.92354 0.00005 0.00025 -0.00008 0.00017 1.92371 R3 1.92387 -0.00009 -0.00003 -0.00014 -0.00017 1.92370 A1 1.84580 -0.00001 0.00017 -0.00036 -0.00020 1.84560 A2 1.84553 0.00001 0.00023 -0.00015 0.00009 1.84562 A3 1.84609 -0.00006 0.00018 -0.00066 -0.00049 1.84560 D1 -1.95280 0.00003 -0.00036 0.00074 0.00039 -1.95242 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.259072D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0183 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7411 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7732 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -111.8875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.064374 -0.569357 0.002537 2 1 0 -0.669272 -1.507895 0.001863 3 1 0 -0.664855 -0.101849 0.813661 4 1 0 -0.667073 -0.101852 -0.809896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018312 0.000000 3 H 1.017891 1.623576 0.000000 4 H 1.018066 1.623550 1.623559 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000104 -0.000024 -0.119193 2 1 0 -0.726487 0.592698 0.277927 3 1 0 0.876131 0.332669 0.278293 4 1 0 -0.150374 -0.925198 0.278131 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6908852 293.6823551 190.2367388 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30570 -0.84459 -0.45035 -0.45021 -0.25314 Alpha virt. eigenvalues -- 0.07983 0.16915 0.16924 0.67853 0.67859 Alpha virt. eigenvalues -- 0.71437 0.87542 0.87557 0.88533 1.13360 Alpha virt. eigenvalues -- 1.41878 1.41888 1.83061 2.09361 2.24184 Alpha virt. eigenvalues -- 2.24197 2.34621 2.34663 2.79212 2.95050 Alpha virt. eigenvalues -- 2.95063 3.19828 3.42858 3.42886 3.90460 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703207 0.337917 0.337987 0.337957 2 H 0.337917 0.487836 -0.032357 -0.032365 3 H 0.337987 -0.032357 0.487649 -0.032351 4 H 0.337957 -0.032365 -0.032351 0.487731 Mulliken charges: 1 1 N -0.717068 2 H 0.238969 3 H 0.239072 4 H 0.239027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0002 Z= 1.8459 Tot= 1.8459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1584 YY= -6.1588 ZZ= -8.7233 XY= 0.0004 XZ= 0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8550 YY= 0.8547 ZZ= -1.7098 XY= 0.0004 XZ= 0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3564 YYY= -0.6815 ZZZ= 1.6132 XYY= -0.3573 XXY= 0.6817 XXZ= 0.8494 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.8493 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7175 YYYY= -9.7180 ZZZZ= -9.7131 XXXY= 0.0001 XXXZ= 0.1450 YYYX= 0.0009 YYYZ= -0.2761 ZZZX= 0.0007 ZZZY= -0.0002 XXYY= -3.2388 XXZZ= -3.2739 YYZZ= -3.2741 XXYZ= 0.2760 YYXZ= -0.1445 ZZXY= 0.0004 N-N= 1.189307704906D+01 E-N=-1.556653985900D+02 KE= 5.604521270571D+01 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\18-Nov-20 14\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine \\NH3 OPT 631g dp\\0,1\N,-1.0643744177,-0.5693570968,0.0025369618\H,-0 .6692716184,-1.5078947721,0.001863282\H,-0.6648546486,-0.101849056,0.8 136609668\H,-0.6670728153,-0.1018516051,-0.8098962406\\Version=ES64L-G 09RevD.01\State=1-A\HF=-56.5577686\RMSD=1.183e-09\RMSF=1.319e-04\Dipol e=0.7262136,-0.0018479,-0.001064\Quadrupole=-1.2711671,0.6352983,0.635 8689,0.0044529,0.0025844,0.000166\PG=C01 [X(H3N1)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 29.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 19:42:55 2014.