Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/375270/Gau-29637.inp" -scrdir="/scratch/webmo-13362/375270/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29638. 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: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --- HNC --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 H 1 B2 2 A1 Variables: B1 1.17727 B2 1.06974 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1773 estimate D2E/DX2 ! ! R2 R(1,3) 1.0697 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.177265 3 1 0 0.000000 0.000000 -1.069745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.177265 0.000000 3 H 1.069745 2.247010 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.428132 2 6 0 0.000000 0.000000 -0.749133 3 1 0 0.000000 0.000000 1.497877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0199047 44.0199047 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7546275521 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 1.13D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=992543. 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(RHF) = -92.8478952595 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0045 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1236376103D-01 E2= -0.3464075313D-01 alpha-beta T2 = 0.7398053078D-01 E2= -0.2044976342D+00 beta-beta T2 = 0.1236376103D-01 E2= -0.3464075313D-01 ANorm= 0.1048192756D+01 E2 = -0.2737791405D+00 EUMP2 = -0.93121674399948D+02 IDoAtm=111 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 symmetry-blocked form, NReq=975539. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.29D-02 Max=8.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.09D-03 Max=3.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.62D-03 Max=7.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.06D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.15D-05 Max=5.20D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.40D-06 Max=3.32D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.62D-07 Max=3.84D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.64D-08 Max=2.78D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.79D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.00D-10 Max=2.44D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-11 Max=1.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.61263 -11.29012 -1.24588 -0.83705 -0.50507 Alpha occ. eigenvalues -- -0.50507 -0.48005 Alpha virt. eigenvalues -- 0.19116 0.20344 0.20344 0.49195 0.71414 Alpha virt. eigenvalues -- 0.77804 0.77804 0.83389 0.99514 0.99514 Alpha virt. eigenvalues -- 1.15914 1.41359 1.62789 1.78826 1.78826 Alpha virt. eigenvalues -- 1.80849 1.80849 2.24778 2.24778 2.70117 Alpha virt. eigenvalues -- 2.86521 2.86521 3.40199 4.20825 4.39619 Condensed to atoms (all electrons): 1 2 3 1 N 6.658627 0.670357 0.286303 2 C 0.670357 5.172934 -0.007208 3 H 0.286303 -0.007208 0.269536 Mulliken charges: 1 1 N -0.615287 2 C 0.163917 3 H 0.451370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.163917 2 C 0.163917 Electronic spatial extent (au): = 49.2584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9301 Tot= 2.9301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8510 YY= -11.8510 ZZ= -9.4394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8039 YY= -0.8039 ZZ= 1.6078 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.8355 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9610 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9610 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9370 YYYY= -10.9370 ZZZZ= -37.5721 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6457 XXZZ= -9.1653 YYZZ= -9.1653 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375462755214D+01 E-N=-2.646890997232D+02 KE= 9.243578312133D+01 Symmetry A1 KE= 8.671964769692D+01 Symmetry A2 KE= 7.209340188499D-51 Symmetry B1 KE= 2.858067712206D+00 Symmetry B2 KE= 2.858067712206D+00 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.076544185 2 6 0.000000000 0.000000000 0.022895327 3 1 0.000000000 0.000000000 0.053648858 ------------------------------------------------------------------- Cartesian Forces: Max 0.076544185 RMS 0.032078737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053648858 RMS 0.029165030 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 A1 A2 R1 1.17130 R2 0.00000 0.37262 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.37262 1.17130 RFO step: Lambda=-8.00617448D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05401660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22471 0.02290 0.00000 0.01941 0.01941 2.24412 R2 2.02153 -0.05365 0.00000 -0.14095 -0.14095 1.88058 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.053649 0.000450 NO RMS Force 0.029165 0.000300 NO Maximum Displacement 0.087494 0.001800 NO RMS Displacement 0.054017 0.001200 NO Predicted change in Energy=-4.084123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.028287 2 6 0 0.000000 0.000000 1.159252 3 1 0 0.000000 0.000000 -1.023445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.187539 0.000000 3 H 0.995159 2.182697 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.437862 2 6 0 0.000000 0.000000 -0.749676 3 1 0 0.000000 0.000000 1.433021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2390961 44.2390961 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8924664898 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 1.17D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/375270/Gau-29638.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=992572. 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(RHF) = -92.8526954842 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0037 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1235555614D-01 E2= -0.3458037092D-01 alpha-beta T2 = 0.7349979499D-01 E2= -0.2036356800D+00 beta-beta T2 = 0.1235555614D-01 E2= -0.3458037092D-01 ANorm= 0.1047955585D+01 E2 = -0.2727964219D+00 EUMP2 = -0.93125491906084D+02 IDoAtm=111 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 symmetry-blocked form, NReq=975560. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-02 Max=8.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.17D-03 Max=3.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.68D-03 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.03D-04 Max=2.08D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.12D-05 Max=5.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.60D-06 Max=3.58D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.62D-07 Max=3.94D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.36D-08 Max=2.57D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.31D-09 Max=2.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.51D-10 Max=2.39D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-11 Max=9.83D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.008869976 2 6 0.000000000 0.000000000 -0.001596383 3 1 0.000000000 0.000000000 -0.007273594 ------------------------------------------------------------------- Cartesian Forces: Max 0.008869976 RMS 0.003860485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007273594 RMS 0.003723359 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= -3.82D-03 DEPred=-4.08D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2684D-01 Trust test= 9.35D-01 RLast= 1.42D-01 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.17157 R2 -0.01239 0.43053 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.43032 1.17177 RFO step: Lambda=-7.94100580D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09622. Iteration 1 RMS(Cart)= 0.00546416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24412 -0.00160 -0.00187 0.00080 -0.00106 2.24306 R2 1.88058 0.00727 0.01356 0.00032 0.01389 1.89446 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007274 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.008902 0.001800 NO RMS Displacement 0.005464 0.001200 NO Predicted change in Energy=-6.034500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.025650 2 6 0 0.000000 0.000000 1.161325 3 1 0 0.000000 0.000000 -1.028156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.186975 0.000000 3 H 1.002506 2.189481 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.437096 2 6 0 0.000000 0.000000 -0.749879 3 1 0 0.000000 0.000000 1.439602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1902599 44.1902599 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8695634836 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 1.17D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/375270/Gau-29638.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=992572. 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(RHF) = -92.8525900786 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0038 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1236404261D-01 E2= -0.3459474204D-01 alpha-beta T2 = 0.7358321245D-01 E2= -0.2037627588D+00 beta-beta T2 = 0.1236404261D-01 E2= -0.3459474204D-01 ANorm= 0.1048003482D+01 E2 = -0.2729522429D+00 EUMP2 = -0.93125542321495D+02 IDoAtm=111 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 symmetry-blocked form, NReq=975541. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-02 Max=8.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.16D-03 Max=3.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.68D-03 Max=7.64D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.04D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.14D-05 Max=5.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.61D-06 Max=3.56D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.65D-07 Max=3.96D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.41D-08 Max=2.59D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.36D-09 Max=2.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.57D-10 Max=2.39D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-11 Max=1.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000074736 2 6 0.000000000 0.000000000 -0.000164636 3 1 0.000000000 0.000000000 0.000089899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164636 RMS 0.000067307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164636 RMS 0.000093791 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= -5.04D-05 DEPred=-6.03D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 7.1785D-01 4.1778D-02 Trust test= 8.35D-01 RLast= 1.39D-02 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.16868 R2 -0.01348 0.52928 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.52900 1.16897 RFO step: Lambda=-2.80890362D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01058. Iteration 1 RMS(Cart)= 0.00011322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24306 -0.00016 0.00001 -0.00015 -0.00014 2.24291 R2 1.89446 -0.00009 -0.00015 -0.00003 -0.00018 1.89429 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.955637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.187 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0025 -DE/DX = -0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.025650 2 6 0 0.000000 0.000000 1.161325 3 1 0 0.000000 0.000000 -1.028156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.186975 0.000000 3 H 1.002506 2.189481 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.437096 2 6 0 0.000000 0.000000 -0.749879 3 1 0 0.000000 0.000000 1.439602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1902599 44.1902599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.60989 -11.29703 -1.24822 -0.86385 -0.50491 Alpha occ. eigenvalues -- -0.50491 -0.48489 Alpha virt. eigenvalues -- 0.19688 0.19688 0.21338 0.49192 0.71199 Alpha virt. eigenvalues -- 0.77708 0.77708 0.83658 0.99297 0.99297 Alpha virt. eigenvalues -- 1.17748 1.41613 1.67624 1.78829 1.78829 Alpha virt. eigenvalues -- 1.79409 1.79409 2.23860 2.23860 2.68989 Alpha virt. eigenvalues -- 2.84665 2.84665 3.42399 4.27191 4.39535 Condensed to atoms (all electrons): 1 2 3 1 N 6.660027 0.657417 0.300990 2 C 0.657417 5.171668 -0.010235 3 H 0.300990 -0.010235 0.271960 Mulliken charges: 1 1 N -0.618434 2 C 0.181149 3 H 0.437285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.181149 2 C 0.181149 Electronic spatial extent (au): = 49.0432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.7296 Tot= 2.7296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8019 YY= -11.8019 ZZ= -9.7774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6748 YY= -0.6748 ZZ= 1.3496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9320 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9884 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.8875 YYYY= -10.8875 ZZZZ= -38.9091 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6292 XXZZ= -9.0355 YYZZ= -9.0355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.386956348355D+01 E-N=-2.649185600852D+02 KE= 9.250165942093D+01 Symmetry A1 KE= 8.679522718697D+01 Symmetry A2 KE=-1.297691785584D-51 Symmetry B1 KE= 2.853216116984D+00 Symmetry B2 KE= 2.853216116984D+00 B after Tr= 0.000000 0.000000 0.031531 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 H,1,B2,2,A1 Variables: B1=1.18697503 B2=1.00250638 A1=180. 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C1H1N1\ZDANOVSKAIA\22-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\HNC\\0,1\N,0.,0.,-0 .02564955\C,0.,0.,1.1613254773\H,0.,0.,-1.0281559273\\Version=EM64L-G0 9RevD.01\State=1-SG\HF=-92.8525901\MP2=-93.1255423\RMSD=8.326e-09\RMSF =6.731e-05\Dipole=0.,0.,-1.2541317\PG=C*V [C*(C1N1H1)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:46:28 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/375270/Gau-29638.chk" --- HNC --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.02564955 C,0,0.,0.,1.1613254773 H,0,0.,0.,-1.0281559273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.187 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0025 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 0.000000 0.000000 -0.025650 2 6 0 0.000000 0.000000 1.161325 3 1 0 0.000000 0.000000 -1.028156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.186975 0.000000 3 H 1.002506 2.189481 0.000000 Stoichiometry CHN Framework group C*V[C*(CNH)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.437096 2 6 0 0.000000 0.000000 -0.749879 3 1 0 0.000000 0.000000 1.439602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1902599 44.1902599 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8695634836 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 1.17D-02 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/375270/Gau-29638.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=992572. 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(RHF) = -92.8525900786 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0038 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Disk-based method using ON**2 memory for 5 occupieds at a time. Permanent disk used for amplitudes= 36925 words. Estimated scratch disk usage= 953536 words. Actual scratch disk usage= 953536 words. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1236404257D-01 E2= -0.3459474196D-01 alpha-beta T2 = 0.7358321230D-01 E2= -0.2037627585D+00 beta-beta T2 = 0.1236404257D-01 E2= -0.3459474196D-01 ANorm= 0.1048003482D+01 E2 = -0.2729522424D+00 EUMP2 = -0.93125542321074D+02 G2DrvN: will do 4 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=111 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 symmetry-blocked form, NReq=975499. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 12. 9 vectors produced by pass 0 Test12= 1.46D-15 8.33D-09 XBig12= 6.23D+00 1.51D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.46D-15 8.33D-09 XBig12= 5.29D-01 4.33D-01. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 6.04D-03 3.45D-02. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 6.73D-05 2.23D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 5.11D-07 2.55D-04. 9 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 1.27D-09 1.18D-05. 7 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 2.30D-12 4.88D-07. 1 vectors produced by pass 7 Test12= 1.46D-15 8.33D-09 XBig12= 7.49D-15 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 62 with 9 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 61250 In DefCFB: NBatch= 1 ICI= 7 ICA= 25 LFMax= 25 Large arrays: LIAPS= 716800 LIARS= 588000 words. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33378345 LASXX= 93331 LTotXX= 93331 LenRXX= 93331 LTotAB= 102284 MaxLAS= 118272 LenRXY= 118272 NonZer= 186662 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 997523 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1236404257D-01 E2= -0.3459474196D-01 alpha-beta T2 = 0.7358321230D-01 E2= -0.2037627585D+00 beta-beta T2 = 0.1236404257D-01 E2= -0.3459474196D-01 ANorm= 0.1482100737D+01 E2 = -0.2729522424D+00 EUMP2 = -0.93125542321074D+02 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.31D-02 Max=8.68D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.16D-03 Max=3.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.68D-03 Max=7.64D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.04D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.14D-05 Max=5.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.61D-06 Max=3.56D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.65D-07 Max=3.96D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.41D-08 Max=2.59D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.36D-09 Max=2.43D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.57D-10 Max=2.39D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-11 Max=1.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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. R2 and R3 integrals will be kept in memory, NReq= 1099312. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 28 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.60989 -11.29703 -1.24822 -0.86385 -0.50491 Alpha occ. eigenvalues -- -0.50491 -0.48489 Alpha virt. eigenvalues -- 0.19688 0.19688 0.21338 0.49192 0.71199 Alpha virt. eigenvalues -- 0.77708 0.77708 0.83658 0.99297 0.99297 Alpha virt. eigenvalues -- 1.17748 1.41613 1.67624 1.78829 1.78829 Alpha virt. eigenvalues -- 1.79409 1.79409 2.23860 2.23860 2.68989 Alpha virt. eigenvalues -- 2.84665 2.84665 3.42399 4.27191 4.39535 Condensed to atoms (all electrons): 1 2 3 1 N 6.660027 0.657417 0.300990 2 C 0.657417 5.171668 -0.010235 3 H 0.300990 -0.010235 0.271960 Mulliken charges: 1 1 N -0.618434 2 C 0.181149 3 H 0.437285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.181149 2 C 0.181149 APT charges: 1 1 N -0.476418 2 C 0.037222 3 H 0.439196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.037222 2 C 0.037222 Electronic spatial extent (au): = 49.0432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.7296 Tot= 2.7296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8019 YY= -11.8019 ZZ= -9.7774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6748 YY= -0.6748 ZZ= 1.3496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9320 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9884 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.8875 YYYY= -10.8875 ZZZZ= -38.9091 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6292 XXZZ= -9.0355 YYZZ= -9.0355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.386956348355D+01 E-N=-2.649185600325D+02 KE= 9.250165939109D+01 Symmetry A1 KE= 8.679522716581D+01 Symmetry A2 KE=-5.503362530810D-51 Symmetry B1 KE= 2.853216112644D+00 Symmetry B2 KE= 2.853216112644D+00 Exact polarizability: 8.830 0.000 8.830 0.000 0.000 20.013 Approx polarizability: 7.830 0.000 7.830 0.000 0.000 19.727 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0010 0.0010 0.0012 18.6796 18.6796 505.4724 Low frequencies --- 505.4724 2040.3577 3849.8961 Diagonal vibrational polarizability: 17.3485846 17.3485846 0.5317048 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 PI PI SG Frequencies -- 505.4722 505.4722 2040.3577 Red. masses -- 1.2859 1.2859 7.0991 Frc consts -- 0.1936 0.1936 17.4126 IR Inten -- 164.7121 164.7121 18.8186 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.13 0.00 0.13 0.00 0.00 0.00 0.00 0.44 2 6 0.00 -0.07 0.00 -0.07 0.00 0.00 0.00 0.00 -0.57 3 1 0.00 -0.99 0.00 -0.99 0.00 0.00 0.00 0.00 0.69 4 SG Frequencies -- 3849.8961 Red. masses -- 1.1173 Frc consts -- 9.7566 IR Inten -- 225.8436 Atom AN X Y Z 1 7 0.00 0.00 0.09 2 6 0.00 0.00 -0.02 3 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 40.840249 40.840249 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.12080 Rotational constant (GHZ): 44.190260 Zero-point vibrational energy 41278.3 (Joules/Mol) 9.86576 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 727.26 727.26 2935.62 5539.13 (Kelvin) Zero-point correction= 0.015722 (Hartree/Particle) Thermal correction to Energy= 0.018523 Thermal correction to Enthalpy= 0.019467 Thermal correction to Gibbs Free Energy= -0.003777 Sum of electronic and zero-point Energies= -93.109820 Sum of electronic and thermal Energies= -93.107019 Sum of electronic and thermal Enthalpies= -93.106075 Sum of electronic and thermal Free Energies= -93.129319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.623 7.454 48.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.816 Vibrational 10.142 2.486 1.290 Vibration 1 0.861 1.238 0.645 Vibration 2 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.546204D+02 1.737355 4.000407 Total V=0 0.931101D+09 8.968997 20.651879 Vib (Bot) 0.704133D-07 -7.152345 -16.468883 Vib (Bot) 1 0.323565D+00 -0.490038 -1.128355 Vib (Bot) 2 0.323565D+00 -0.490038 -1.128355 Vib (V=0) 0.120032D+01 0.079297 0.182588 Vib (V=0) 1 0.109556D+01 0.039637 0.091268 Vib (V=0) 2 0.109556D+01 0.039637 0.091268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140584D+03 2.147936 4.945805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000074739 2 6 0.000000000 0.000000000 -0.000164641 3 1 0.000000000 0.000000000 0.000089902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164641 RMS 0.000067309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164641 RMS 0.000093794 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 A1 A2 R1 1.07366 R2 -0.02095 0.51644 A1 0.00000 0.00000 0.02667 A2 0.00000 0.00000 0.00000 0.02667 ITU= 0 Eigenvalues --- 0.02667 0.02667 0.51565 1.07445 Angle between quadratic step and forces= 20.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24306 -0.00016 0.00000 -0.00016 -0.00016 2.24290 R2 1.89446 -0.00009 0.00000 -0.00018 -0.00018 1.89428 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-2.102446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.187 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0025 -DE/DX = -0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C1H1N1\ZDANOVSKAIA\22-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\HNC\\0,1\N,0.,0.,-0.02564955\C,0.,0.,1.1613254773\H,0.,0.,-1. 0281559273\\Version=EM64L-G09RevD.01\State=1-SG\HF=-92.8525901\MP2=-93 .1255423\RMSD=1.226e-09\RMSF=6.731e-05\ZeroPoint=0.0157221\Thermal=0.0 185232\Dipole=0.,0.,-1.2541318\DipoleDeriv=-0.2682449,0.,0.,0.,-0.2682 449,0.,0.,0.,-0.8927654,-0.1802896,0.,0.,0.,-0.1802896,0.,0.,0.,0.4722 461,0.4485345,0.,0.,0.,0.4485345,0.,0.,0.,0.4205194\Polar=8.8296863,0. ,8.8296863,0.,0.,20.0134356\PG=C*V [C*(C1N1H1)]\NImag=0\\0.02540447,0. ,0.02540447,0.,0.,1.63201251,-0.01165011,0.,0.,0.00537408,0.,-0.011650 11,0.,0.,0.00537408,0.,0.,-1.09461638,0.,0.,1.07366152,-0.01375436,0., 0.,0.00627603,0.,0.,0.00747833,0.,-0.01375436,0.,0.,0.00627603,0.,0.,0 .00747833,0.,0.,-0.53739612,0.,0.,0.02095486,0.,0.,0.51644127\\0.,0.,- 0.00007474,0.,0.,0.00016464,0.,0.,-0.00008990\\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:46:33 2019.