Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6564. 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. 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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 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: EM64W-G09RevD.01 13-Apr-2013 22-May-2018 ****************************************** %chk=H:\2ndyearlab\ES_nh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.81871 1.72515 0. H 1.1587 0.76348 0. H 1.15205 2.19655 0.8165 H 1.15539 2.20126 -0.82466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.02 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.01 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 0.818713 1.725146 0.000000 2 1 0 1.158702 0.763477 0.000000 3 1 0 1.152053 2.196546 0.816497 4 1 0 1.155386 2.201260 -0.824662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.020000 0.000000 3 H 1.000000 1.649363 0.000000 4 H 1.010000 1.657498 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 -0.100983 2 1 0 -0.929672 -0.247059 0.232111 3 1 0 0.245839 0.909886 0.239181 4 1 0 0.671602 -0.675090 0.235589 --------------------------------------------------------------------- Rotational constants (GHZ): 308.7220782 302.9223294 184.3231529 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 11.9659527727 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= 2.23D-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=992486. 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) = -56.5568769992 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0090 ********************************************************************** 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 -- -14.29981 -0.83970 -0.45739 -0.45420 -0.24263 Alpha virt. eigenvalues -- 0.08361 0.17183 0.17574 0.68489 0.68706 Alpha virt. eigenvalues -- 0.71652 0.86289 0.87979 0.88674 1.11171 Alpha virt. eigenvalues -- 1.43205 1.43245 1.89260 2.07673 2.20001 Alpha virt. eigenvalues -- 2.21528 2.40816 2.41963 2.71373 2.98395 Alpha virt. eigenvalues -- 2.99643 3.24076 3.41596 3.43445 3.93465 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.688261 0.346465 0.349492 0.347983 2 H 0.346465 0.473595 -0.031551 -0.031204 3 H 0.349492 -0.031551 0.468549 -0.031909 4 H 0.347983 -0.031204 -0.031909 0.471044 Mulliken charges: 1 1 N -0.732201 2 H 0.242695 3 H 0.245419 4 H 0.244087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.0281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0099 Y= -0.0102 Z= 1.6447 Tot= 1.6448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9648 YY= -5.9959 ZZ= -8.8379 XY= -0.0001 XZ= 0.0107 YZ= 0.0108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9681 YY= 0.9369 ZZ= -1.9050 XY= -0.0001 XZ= 0.0107 YZ= 0.0108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6200 YYY= 0.5926 ZZZ= 1.4413 XYY= 0.6074 XXY= -0.6056 XXZ= 0.7744 XZZ= 0.0070 YZZ= 0.0068 YYZ= 0.7710 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4980 YYYY= -9.4115 ZZZZ= -9.3777 XXXY= 0.0143 XXXZ= -0.1962 YYYX= -0.0144 YYYZ= 0.2090 ZZZX= 0.0155 ZZZY= 0.0157 XXYY= -3.1518 XXZZ= -3.2710 YYZZ= -3.2372 XXYZ= -0.1986 YYXZ= 0.2065 ZZXY= 0.0000 N-N= 1.196595277270D+01 E-N=-1.558345068968D+02 KE= 5.605496401585D+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 -0.012759049 -0.012172588 -0.007357135 2 1 0.001346404 0.006928241 -0.000176008 3 1 0.007225482 0.004898368 0.008864533 4 1 0.004187164 0.000345979 -0.001331391 ------------------------------------------------------------------- Cartesian Forces: Max 0.012759049 RMS 0.007006801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011955518 RMS 0.005842352 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 0.44338 R2 0.00000 0.47688 R3 0.00000 0.00000 0.45973 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 0.00896 ITU= 0 Eigenvalues --- 0.05543 0.16000 0.16000 0.44338 0.45973 Eigenvalues --- 0.47688 RFO step: Lambda=-1.14209955D-03 EMin= 5.54345445D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02691627 RMS(Int)= 0.00173500 Iteration 2 RMS(Cart)= 0.00100528 RMS(Int)= 0.00136678 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00136678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92752 -0.00608 0.00000 -0.01368 -0.01368 1.91384 R2 1.88973 0.01196 0.00000 0.02501 0.02501 1.91474 R3 1.90862 0.00265 0.00000 0.00574 0.00574 1.91436 A1 1.91063 -0.00052 0.00000 -0.03474 -0.03723 1.87340 A2 1.91063 -0.00400 0.00000 -0.04060 -0.04165 1.86898 A3 1.91063 -0.00320 0.00000 -0.03559 -0.03664 1.87399 D1 -2.09439 0.00505 0.00000 0.08921 0.08705 -2.00735 Item Value Threshold Converged? Maximum Force 0.011956 0.000450 NO RMS Force 0.005842 0.000300 NO Maximum Displacement 0.051293 0.001800 NO RMS Displacement 0.027290 0.001200 NO Predicted change in Energy=-5.507695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.791571 1.721300 -0.001853 2 1 0 1.166711 0.780584 -0.003034 3 1 0 1.162050 2.193089 0.814728 4 1 0 1.164522 2.191457 -0.818006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012758 0.000000 3 H 1.013235 1.632154 0.000000 4 H 1.013038 1.629340 1.632737 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 0.000364 -0.000037 -0.111857 2 1 0 -0.405166 0.849942 0.260648 3 1 0 0.939199 -0.075590 0.261674 4 1 0 -0.536581 -0.774090 0.260674 --------------------------------------------------------------------- Rotational constants (GHZ): 300.2123405 298.9871148 188.4103519 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 11.9431024860 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: "H:\2ndyearlab\ES_nh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.768919 0.000063 -0.003308 0.639338 Ang= 79.49 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=992486. 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) = -56.5576284307 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0089 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 -0.006846990 0.000059094 -0.000179654 2 1 0.002304712 -0.002083133 0.000305084 3 1 0.002311780 0.000799620 0.001287881 4 1 0.002230498 0.001224419 -0.001413311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846990 RMS 0.002462644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788267 RMS 0.002014948 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= -7.51D-04 DEPred=-5.51D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4057D-01 Trust test= 1.36D+00 RLast= 1.14D-01 DXMaxT set to 3.41D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51071 R2 -0.04637 0.47403 R3 0.01228 -0.02528 0.45383 A1 -0.03007 0.05963 0.01333 0.12989 A2 -0.00215 0.03227 0.01450 -0.03349 0.13281 A3 -0.01597 0.04378 0.01294 -0.02955 -0.02851 D1 -0.02972 0.02899 -0.00130 0.00374 -0.00660 A3 D1 A3 0.13289 D1 -0.00098 0.01999 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03820 0.15108 0.16117 0.43415 0.45879 Eigenvalues --- 0.54915 RFO step: Lambda=-1.27197129D-04 EMin= 3.82022945D-02 Quartic linear search produced a step of 0.38451. Iteration 1 RMS(Cart)= 0.01621304 RMS(Int)= 0.00114683 Iteration 2 RMS(Cart)= 0.00044181 RMS(Int)= 0.00104593 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00104593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91384 0.00279 -0.00526 0.01225 0.00699 1.92083 R2 1.91474 0.00226 0.00962 0.00000 0.00962 1.92435 R3 1.91436 0.00253 0.00221 0.00609 0.00830 1.92266 A1 1.87340 -0.00047 -0.01432 -0.01058 -0.02682 1.84658 A2 1.86898 -0.00111 -0.01602 -0.00617 -0.02290 1.84608 A3 1.87399 -0.00192 -0.01409 -0.01450 -0.02930 1.84469 D1 -2.00735 0.00201 0.03347 0.02226 0.05401 -1.95333 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.034295 0.001800 NO RMS Displacement 0.016356 0.001200 NO Predicted change in Energy=-1.413184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.773422 1.720238 -0.002594 2 1 0 1.172474 0.785388 -0.002191 3 1 0 1.168425 2.190700 0.809577 4 1 0 1.170533 2.190103 -0.812958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016459 0.000000 3 H 1.018324 1.622925 0.000000 4 H 1.017428 1.621904 1.622536 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 -0.000325 0.000237 -0.119117 2 1 0 -0.615606 0.704755 0.278717 3 1 0 0.920204 0.180189 0.277401 4 1 0 -0.302324 -0.886605 0.277704 --------------------------------------------------------------------- Rotational constants (GHZ): 294.2474181 293.9142098 190.4960519 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 11.9011110245 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: "H:\2ndyearlab\ES_nh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990576 -0.000442 -0.001078 -0.136957 Ang= -15.74 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=992486. 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) = -56.5577664968 A.U. after 9 cycles NFock= 9 Conv=0.41D-09 -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 -0.000477570 0.001213078 0.000552899 2 1 0.000503769 -0.001145301 0.000051848 3 1 -0.000148434 -0.000238888 -0.000185745 4 1 0.000122235 0.000171111 -0.000419002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213078 RMS 0.000570592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251163 RMS 0.000523434 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= -1.38D-04 DEPred=-1.41D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 5.7276D-01 2.1695D-01 Trust test= 9.77D-01 RLast= 7.23D-02 DXMaxT set to 3.41D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50352 R2 -0.06255 0.48672 R3 0.00070 -0.02700 0.44724 A1 -0.02555 0.06902 0.02018 0.12631 A2 0.00547 0.03146 0.01785 -0.03820 0.13125 A3 -0.00494 0.04010 0.01659 -0.03568 -0.02967 D1 -0.03875 0.04255 0.00089 0.00795 -0.00968 A3 D1 A3 0.13236 D1 -0.00638 0.03090 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04255 0.15119 0.16126 0.42155 0.45868 Eigenvalues --- 0.56150 RFO step: Lambda=-3.75998178D-06 EMin= 4.25507157D-02 Quartic linear search produced a step of 0.02050. Iteration 1 RMS(Cart)= 0.00089324 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92083 0.00125 0.00014 0.00232 0.00247 1.92330 R2 1.92435 -0.00032 0.00020 -0.00048 -0.00028 1.92407 R3 1.92266 0.00046 0.00017 0.00085 0.00102 1.92368 A1 1.84658 -0.00008 -0.00055 -0.00027 -0.00084 1.84574 A2 1.84608 0.00004 -0.00047 0.00030 -0.00018 1.84591 A3 1.84469 0.00018 -0.00060 0.00150 0.00090 1.84559 D1 -1.95333 0.00000 0.00111 -0.00045 0.00064 -1.95269 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-1.934064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.773230 1.720785 -0.002517 2 1 0 1.172694 0.784691 -0.001898 3 1 0 1.168392 2.190500 0.809822 4 1 0 1.170538 2.190454 -0.813573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017764 0.000000 3 H 1.018175 1.623332 0.000000 4 H 1.017966 1.623265 1.623397 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 -0.000061 0.000060 -0.119194 2 1 0 -0.246037 0.904143 0.278265 3 1 0 0.906438 -0.239102 0.277972 4 1 0 -0.659971 -0.665459 0.278121 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7712270 293.7288730 190.2907781 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 11.8945180285 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: "H:\2ndyearlab\ES_nh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974563 0.000439 0.000321 0.224113 Ang= 25.90 deg. Keep R1 ints in memory in canonical form, NReq=992486. 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) = -56.5577687021 A.U. after 6 cycles NFock= 6 Conv=0.80D-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 -0.000021529 0.000251319 0.000148794 2 1 0.000078387 -0.000142256 -0.000007281 3 1 -0.000064585 -0.000091152 -0.000143545 4 1 0.000007727 -0.000017911 0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251319 RMS 0.000110177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181655 RMS 0.000092815 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= -2.21D-06 DEPred=-1.93D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-03 DXNew= 5.7276D-01 9.0725D-03 Trust test= 1.14D+00 RLast= 3.02D-03 DXMaxT set to 3.41D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44711 R2 -0.00257 0.46968 R3 0.00148 -0.00579 0.45762 A1 0.01062 0.05513 0.03140 0.11909 A2 0.02742 0.02816 0.02705 -0.03945 0.13238 A3 0.00563 0.04385 0.02354 -0.03463 -0.02703 D1 -0.01093 0.03472 0.01090 0.00370 -0.00916 A3 D1 A3 0.13503 D1 -0.00490 0.02856 ITU= 1 1 1 0 Eigenvalues --- 0.04202 0.15210 0.15951 0.44871 0.45906 Eigenvalues --- 0.47336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.17011419D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13596 -0.13596 Iteration 1 RMS(Cart)= 0.00018290 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92330 0.00016 0.00034 0.00006 0.00039 1.92369 R2 1.92407 -0.00018 -0.00004 -0.00033 -0.00037 1.92370 R3 1.92368 -0.00001 0.00014 -0.00013 0.00001 1.92368 A1 1.84574 0.00000 -0.00011 -0.00008 -0.00020 1.84555 A2 1.84591 -0.00003 -0.00002 -0.00031 -0.00033 1.84558 A3 1.84559 0.00000 0.00012 -0.00016 -0.00003 1.84555 D1 -1.95269 0.00001 0.00009 0.00028 0.00037 -1.95232 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-7.297706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0178 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0182 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7533 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7627 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7444 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.773230 1.720785 -0.002517 2 1 0 1.172694 0.784691 -0.001898 3 1 0 1.168392 2.190500 0.809822 4 1 0 1.170538 2.190454 -0.813573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017764 0.000000 3 H 1.018175 1.623332 0.000000 4 H 1.017966 1.623265 1.623397 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 -0.000061 0.000060 -0.119194 2 1 0 -0.246037 0.904143 0.278265 3 1 0 0.906438 -0.239102 0.277972 4 1 0 -0.659971 -0.665459 0.278121 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7712270 293.7288730 190.2907781 ********************************************************************** 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 -- -14.30567 -0.84464 -0.45036 -0.45026 -0.25315 Alpha virt. eigenvalues -- 0.07986 0.16919 0.16928 0.67852 0.67854 Alpha virt. eigenvalues -- 0.71437 0.87549 0.87563 0.88548 1.13365 Alpha virt. eigenvalues -- 1.41879 1.41884 1.83064 2.09372 2.24201 Alpha virt. eigenvalues -- 2.24222 2.34636 2.34670 2.79237 2.95068 Alpha virt. eigenvalues -- 2.95086 3.19859 3.42876 3.42907 3.90467 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703089 0.338025 0.337961 0.337993 2 H 0.338025 0.487641 -0.032366 -0.032365 3 H 0.337961 -0.032366 0.487793 -0.032367 4 H 0.337993 -0.032365 -0.032367 0.487716 Mulliken charges: 1 1 N -0.717067 2 H 0.239066 3 H 0.238979 4 H 0.239023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0004 Z= 1.8460 Tot= 1.8460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1588 YY= -6.1586 ZZ= -8.7228 XY= 0.0000 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8546 YY= 0.8548 ZZ= -1.7094 XY= 0.0000 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5507 YYY= 0.5370 ZZZ= 1.6136 XYY= -0.5502 XXY= -0.5374 XXZ= 0.8492 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7167 YYYY= -9.7148 ZZZZ= -9.7124 XXXY= -0.0004 XXXZ= 0.2226 YYYX= 0.0004 YYYZ= 0.2179 ZZZX= -0.0005 ZZZY= 0.0005 XXYY= -3.2386 XXZZ= -3.2739 YYZZ= -3.2732 XXYZ= -0.2175 YYXZ= -0.2230 ZZXY= 0.0000 N-N= 1.189451802854D+01 E-N=-1.556685903798D+02 KE= 5.604580106788D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|H3N1|ES4215|22-M ay-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|N,0.7732300689,1.7207851969,-0.0025166 677|H,1.1726936979,0.7846909921,-0.0018978881|H,1.1683921296,2.1904995 836,0.8098223801|H,1.1705377836,2.1904539174,-0.8135727943||Version=EM 64W-G09RevD.01|State=1-A|HF=-56.5577687|RMSD=8.002e-009|RMSF=1.102e-00 4|Dipole=0.7262875,0.0017629,0.001016|Quadrupole=-1.2708927,0.6355307, 0.635362,-0.0043748,-0.002517,-0.0000583|PG=C01 [X(H3N1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:00:13 2018.