Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86139/Gau-22993.inp" -scrdir="/home/scan-user-1/run/86139/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22994. 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 23-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6330609.cx1b/rwf ---------------------------------------------------------------------- # opt=vtight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- NH3 6-31G(d,p) Optimisation Nosymm ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.96611 0.31145 0.00004 H -0.56868 -0.6258 -0.00004 H -0.56867 0.78015 0.81168 H -0.56867 0.78009 -0.81167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.0181 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7546 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7438 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.743 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.874 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 -0.966108 0.311451 0.000037 2 1 0 -0.568684 -0.625800 -0.000044 3 1 0 -0.568666 0.780147 0.811676 4 1 0 -0.568672 0.780090 -0.811668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018030 0.000000 3 H 1.018034 1.623446 0.000000 4 H 1.018058 1.623348 1.623344 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7143577 293.6772516 190.2794887 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8937079613 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 off. 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 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687070 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 Alpha virt. eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 Alpha virt. eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 Alpha virt. eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 Alpha virt. eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90458 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703173 0.337957 0.337956 0.337949 2 H 0.337957 0.487751 -0.032358 -0.032367 3 H 0.337956 -0.032358 0.487754 -0.032368 4 H 0.337949 -0.032367 -0.032368 0.487785 Mulliken charges: 1 1 N -0.717034 2 H 0.239017 3 H 0.239016 4 H 0.239001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 57.6399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= 0.0000 Z= -0.0001 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8500 YY= -6.1589 ZZ= -6.1592 XY= 0.5751 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7940 YY= 1.8972 ZZ= 1.8968 XY= 0.5751 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7477 YYY= -6.5238 ZZZ= -0.0005 XYY= 6.2444 XXY= -3.6908 XXZ= -0.0003 XZZ= 6.0655 YZZ= -1.1492 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2017 YYYY= -14.2599 ZZZZ= -9.7172 XXXY= 8.6422 XXXZ= 0.0008 YYYX= 6.0628 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= -0.0001 XXYY= -10.2794 XXZZ= -9.1300 YYZZ= -3.3574 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 1.5494 N-N= 1.189370796127D+01 E-N=-1.556667759387D+02 KE= 5.604551122339D+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 0.000050529 0.000021312 -0.000029100 2 1 -0.000010847 0.000055278 0.000012729 3 1 -0.000012718 -0.000040918 -0.000043797 4 1 -0.000026964 -0.000035671 0.000060168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060168 RMS 0.000037152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074922 RMS 0.000042514 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44654 R2 0.00000 0.44653 R3 0.00000 0.00000 0.44649 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 0.00790 ITU= 0 Eigenvalues --- 0.06637 0.16000 0.16000 0.44649 0.44653 Eigenvalues --- 0.44654 RFO step: Lambda=-3.43575067D-08 EMin= 6.63741387D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013501 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92380 -0.00006 0.00000 -0.00012 -0.00012 1.92367 R2 1.92381 -0.00006 0.00000 -0.00013 -0.00013 1.92367 R3 1.92385 -0.00007 0.00000 -0.00017 -0.00017 1.92368 A1 1.84577 -0.00002 0.00000 -0.00020 -0.00020 1.84556 A2 1.84558 0.00000 0.00000 -0.00003 -0.00003 1.84555 A3 1.84556 0.00000 0.00000 -0.00002 -0.00002 1.84555 D1 -1.95257 0.00002 0.00000 0.00025 0.00025 -1.95232 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-1.717862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966138 0.311471 0.000007 2 1 0 -0.568668 -0.625690 -0.000003 3 1 0 -0.568652 0.780055 0.811602 4 1 0 -0.568672 0.780052 -0.811606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017965 0.000000 3 H 1.017965 1.623213 0.000000 4 H 1.017970 1.623209 1.623208 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7306379 293.7288548 190.3191988 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8946096225 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 off. 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= -0.000039 0.000009 -0.000013 Rot= 1.000000 0.000000 0.000006 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687228 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001669 0.000002695 -0.000004119 2 1 0.000000179 -0.000006828 0.000000845 3 1 0.000000085 0.000002524 0.000006210 4 1 -0.000001933 0.000001609 -0.000002935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000003345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006363 RMS 0.000004238 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.57D-08 DEPred=-1.72D-08 R= 9.16D-01 Trust test= 9.16D-01 RLast= 4.04D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45963 R2 0.01290 0.45917 R3 0.00735 0.00652 0.44337 A1 -0.02538 -0.02732 -0.03726 0.13625 A2 -0.00318 -0.00343 -0.00472 -0.00313 0.15959 A3 -0.00300 -0.00320 -0.00418 -0.00210 -0.00028 D1 -0.02895 -0.03052 -0.03606 -0.00664 -0.00096 A3 D1 A3 0.15983 D1 -0.00018 0.01791 ITU= 0 0 Eigenvalues --- 0.06983 0.15659 0.16001 0.44055 0.44653 Eigenvalues --- 0.47636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92276 0.07724 Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92367 0.00001 0.00001 0.00000 0.00001 1.92369 R2 1.92367 0.00001 0.00001 0.00000 0.00001 1.92369 R3 1.92368 0.00000 0.00001 -0.00001 0.00000 1.92369 A1 1.84556 0.00000 0.00002 0.00000 0.00001 1.84558 A2 1.84555 0.00000 0.00000 0.00003 0.00003 1.84558 A3 1.84555 0.00000 0.00000 0.00003 0.00003 1.84558 D1 -1.95232 0.00000 -0.00002 -0.00002 -0.00004 -1.95236 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.594233D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966124 0.311473 0.000004 2 1 0 -0.568672 -0.625702 0.000000 3 1 0 -0.568656 0.780059 0.811615 4 1 0 -0.568678 0.780058 -0.811618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623232 0.000000 4 H 1.017971 1.623233 1.623233 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7298820 293.7295695 190.3138678 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945448663 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 off. 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= 0.000015 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002430 0.000000170 -0.000000261 2 1 -0.000000789 0.000000196 -0.000000070 3 1 -0.000000757 -0.000000047 -0.000000211 4 1 -0.000000884 -0.000000319 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000928 RMS 0.000000646 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-10 DEPred=-2.59D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.29D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48208 R2 0.03471 0.48035 R3 0.02420 0.02271 0.45152 A1 -0.04809 -0.04898 -0.04366 0.13399 A2 -0.00818 -0.00795 0.00052 -0.01941 0.14267 A3 -0.00756 -0.00730 0.00152 -0.01912 -0.01756 D1 -0.04157 -0.04267 -0.04288 -0.00015 -0.00345 A3 D1 A3 0.14219 D1 -0.00298 0.02344 ITU= 0 0 0 Eigenvalues --- 0.05745 0.14811 0.16000 0.43814 0.44653 Eigenvalues --- 0.53177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23745 -0.22106 -0.01639 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84558 0.00000 0.00000 0.00001 0.00001 1.84559 A2 1.84558 0.00000 0.00001 0.00000 0.00001 1.84559 A3 1.84558 0.00000 0.00001 0.00000 0.00001 1.84559 D1 -1.95236 0.00000 -0.00001 -0.00001 -0.00002 -1.95238 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.405292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966118 0.311473 0.000004 2 1 0 -0.568674 -0.625704 0.000000 3 1 0 -0.568658 0.780060 0.811617 4 1 0 -0.568680 0.780059 -0.811619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623236 0.000000 4 H 1.017970 1.623236 1.623236 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7312581 293.7311363 190.3130518 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945532506 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 off. 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= 0.000006 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000669 -0.000000186 0.000000299 2 1 -0.000000303 0.000000354 -0.000000067 3 1 -0.000000256 -0.000000112 -0.000000333 4 1 -0.000000110 -0.000000056 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000669 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000248 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= -1.82D-11 DEPred=-1.41D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.16D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47325 R2 0.02491 0.46970 R3 -0.00124 -0.00204 0.43592 A1 -0.03692 -0.03623 -0.00846 0.11773 A2 0.00969 0.00947 0.01256 -0.04904 0.12829 A3 0.01094 0.01067 0.01309 -0.04978 -0.03164 D1 -0.04520 -0.04483 -0.02178 0.00692 -0.01643 A3 D1 A3 0.12847 D1 -0.01694 0.03905 ITU= 0 0 0 0 Eigenvalues --- 0.04572 0.15453 0.16002 0.43801 0.44654 Eigenvalues --- 0.50313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.40930 -0.47923 0.06725 0.00267 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95238 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.060783D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7443 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7443 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966118 0.311473 0.000004 2 1 0 -0.568674 -0.625704 0.000000 3 1 0 -0.568658 0.780060 0.811617 4 1 0 -0.568680 0.780059 -0.811619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623236 0.000000 4 H 1.017970 1.623236 1.623236 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7312581 293.7311363 190.3130518 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703106 0.337975 0.337975 0.337975 2 H 0.337975 0.487754 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487754 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 57.6391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8500 YY= -6.1591 ZZ= -6.1591 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 1.8969 ZZ= 1.8970 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7478 YYY= -6.5241 ZZZ= -0.0001 XYY= 6.2447 XXY= -3.6910 XXZ= -0.0001 XZZ= 6.0656 YZZ= -1.1496 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2021 YYYY= -14.2592 ZZZZ= -9.7161 XXXY= 8.6427 XXXZ= 0.0002 YYYX= 6.0632 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -10.2794 XXZZ= -9.1298 YYZZ= -3.3573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5497 N-N= 1.189455325064D+01 E-N=-1.556686465684D+02 KE= 5.604586052251D+01 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\23-Jan-20 14\0\\# opt=vtight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine\\NH3 6-31G(d,p) Optimisation Nosymm\\0,1\N,-0.9661181886,0.3 114734307,0.0000040599\H,-0.5686742606,-0.6257043786,-0.0000004397\H,- 0.5686577101,0.7800597584,0.811616827\H,-0.5686798407,0.7800591895,-0. 8116194472\\Version=ES64L-G09RevD.01\HF=-56.5577687\RMSD=1.950e-09\RMS F=2.899e-07\Dipole=0.7264607,-0.000003,-0.0000097\Quadrupole=-2.820670 4,1.410333,1.4103375,0.4276059,0.000045,-0.0000065\PG=C01 [X(H3N1)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 26.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 18:14:40 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------- NH3 6-31G(d,p) Optimisation Nosymm ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.9661181886,0.3114734307,0.0000040599 H,0,-0.5686742606,-0.6257043786,-0.0000004397 H,0,-0.5686577101,0.7800597584,0.811616827 H,0,-0.5686798407,0.7800591895,-0.8116194472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7443 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7443 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7443 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.966118 0.311473 0.000004 2 1 0 -0.568674 -0.625704 0.000000 3 1 0 -0.568658 0.780060 0.811617 4 1 0 -0.568680 0.780059 -0.811619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623236 0.000000 4 H 1.017970 1.623236 1.623236 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7312581 293.7311363 190.3130518 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945532506 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 off. 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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -56.5577687231 A.U. after 1 cycles NFock= 1 Conv=0.29D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.22D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703106 0.337975 0.337975 0.337975 2 H 0.337975 0.487754 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487754 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391077 2 H 0.130359 3 H 0.130359 4 H 0.130359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 57.6391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8500 YY= -6.1591 ZZ= -6.1591 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7939 YY= 1.8969 ZZ= 1.8970 XY= 0.5751 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7478 YYY= -6.5241 ZZZ= -0.0001 XYY= 6.2447 XXY= -3.6910 XXZ= -0.0001 XZZ= 6.0656 YZZ= -1.1496 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.2021 YYYY= -14.2592 ZZZZ= -9.7161 XXXY= 8.6427 XXXZ= 0.0002 YYYX= 6.0632 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -10.2794 XXZZ= -9.1298 YYZZ= -3.3573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5497 N-N= 1.189455325064D+01 E-N=-1.556686465323D+02 KE= 5.604586050462D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8411 -6.1113 -3.4648 -0.0019 -0.0018 -0.0008 Low frequencies --- 1089.3523 1693.9243 1693.9288 Diagonal vibrational polarizability: 3.3003293 0.1277134 0.1277115 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1089.3523 1693.9243 1693.9288 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4279 13.5572 13.5571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.01 0.00 0.01 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 -0.06 0.02 0.01 0.76 3 1 -0.53 0.11 0.18 -0.15 -0.50 0.38 0.21 -0.43 0.11 4 1 -0.53 0.11 -0.18 -0.11 -0.56 -0.40 -0.23 0.35 0.05 4 5 6 A A A Frequencies -- 3461.3622 3589.9029 3589.9253 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2513 8.2639 8.2639 IR Inten -- 1.0593 0.2699 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.08 2 1 -0.18 0.55 0.00 0.31 -0.75 0.00 -0.02 0.04 0.02 3 1 -0.18 -0.27 -0.47 -0.17 -0.19 -0.37 -0.26 -0.33 -0.54 4 1 -0.18 -0.27 0.47 -0.14 -0.15 0.30 0.28 0.35 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14419 6.14419 9.48301 X -0.00001 0.00001 1.00000 Y 0.70950 0.70471 0.00000 Z -0.70471 0.70950 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09686 14.09685 9.13358 Rotational constants (GHZ): 293.73126 293.73114 190.31305 Zero-point vibrational energy 90428.1 (Joules/Mol) 21.61283 (Kcal/Mol) Vibrational temperatures: 1567.33 2437.18 2437.18 4980.12 5165.06 (Kelvin) 5165.10 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015366 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855356D-07 -7.067853 -16.274333 Total V=0 0.594900D+09 8.774444 20.203903 Vib (Bot) 0.144616D-15 -15.839783 -36.472448 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214183D+03 2.330784 5.366830 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000670 -0.000000185 0.000000296 2 1 -0.000000302 0.000000354 -0.000000067 3 1 -0.000000256 -0.000000112 -0.000000333 4 1 -0.000000111 -0.000000057 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000670 RMS 0.000000290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000437 RMS 0.000000249 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44952 R2 -0.00256 0.44953 R3 -0.00256 -0.00256 0.44953 A1 0.00870 0.00871 -0.00722 0.05336 A2 0.02140 -0.00142 0.02398 -0.04151 0.14022 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14022 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15954 0.44971 0.45387 Eigenvalues --- 0.45406 Angle between quadratic step and forces= 53.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95238 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.142027D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7443 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7443 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-1\Freq\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\23-Jan-20 14\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p ) Freq\\NH3 6-31G(d,p) Optimisation Nosymm\\0,1\N,-0.9661181886,0.3114 734307,0.0000040599\H,-0.5686742606,-0.6257043786,-0.0000004397\H,-0.5 686577101,0.7800597584,0.811616827\H,-0.5686798407,0.7800591895,-0.811 6194472\\Version=ES64L-G09RevD.01\HF=-56.5577687\RMSD=2.920e-10\RMSF=2 .897e-07\ZeroPoint=0.0344422\Thermal=0.0373052\Dipole=0.7264607,-0.000 003,-0.0000097\DipoleDeriv=-0.5554709,0.0000023,0.0000035,0.0000016,-0 .3088807,0.0000001,0.0000034,0.0000001,-0.30888,0.1851582,0.1861343,-0 .0000004,0.0937745,0.0445897,-0.0000012,-0.0000004,-0.0000024,0.161329 8,0.185153,-0.0930691,-0.1611997,-0.0468888,0.1321454,-0.0505484,-0.08 12138,-0.0505484,0.0737783,0.1851597,-0.0930675,0.1611966,-0.0468873,0 .1321456,0.0505495,0.0812108,0.0505507,0.0737719\Polar=6.0675868,0.000 0167,9.8262546,0.0000537,0.0000001,9.8262547\PG=C01 [X(H3N1)]\NImag=0\ \0.22812088,0.00000120,0.63160153,0.00000514,-0.00000064,0.63159828,-0 .07603806,0.17856930,0.00000009,0.07582941,0.11894807,-0.36067624,-0.0 0000132,-0.14162287,0.39660254,0.00000013,-0.00000213,-0.06038372,-0.0 0000010,0.00000164,0.05982512,-0.07604488,-0.08928696,-0.15464815,0.00 010450,0.01133744,0.01478513,0.07583606,-0.05947633,-0.13546265,-0.130 03432,-0.01847367,-0.01796319,-0.03437954,0.07081413,0.14402497,-0.103 01470,-0.13003414,-0.28560342,-0.00242602,0.00278176,0.00027914,0.1226 5224,0.14583323,0.31240887,-0.07603794,-0.08928354,0.15464292,0.000104 15,0.01133736,-0.01478517,0.00010432,0.00713587,-0.01721152,0.07582947 ,-0.05947294,-0.13546264,0.13003628,-0.01847276,-0.01796311,0.03438003 ,0.00713539,0.00940087,-0.01858085,0.07081031,0.14402488,0.10300943,0. 13003692,-0.28561114,0.00242603,-0.00278208,0.00027946,0.01721077,0.01 858062,-0.02708459,-0.12264624,-0.14583545,0.31241628\\-0.00000067,0.0 0000018,-0.00000030,0.00000030,-0.00000035,0.00000007,0.00000026,0.000 00011,0.00000033,0.00000011,0.00000006,-0.00000010\\\@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 20.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 18:14:46 2014.