Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254417/Gau-17447.inp" -scrdir="/scratch/webmo-13362/254417/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17448. 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 14-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C2H3N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.53849 -0.06821 0. N 2.72293 -0.12072 0. H -0.40849 -1.01056 0. H -0.34022 0.52942 0.88998 H -0.34022 0.52942 -0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 27 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.538489 -0.068209 0.000000 3 7 0 2.722925 -0.120721 0.000000 4 1 0 -0.408493 -1.010561 0.000000 5 1 0 -0.340218 0.529419 0.889981 6 1 0 -0.340218 0.529419 -0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.725600 1.185600 0.000000 4 H 1.090000 2.163046 3.255395 0.000000 5 H 1.090000 2.163046 3.255395 1.779963 0.000000 6 H 1.090000 2.163046 3.255395 1.779963 1.779963 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.237691 2 6 0 0.000000 0.000000 0.302309 3 7 0 0.000000 0.000000 1.487909 4 1 0 0.000000 1.027662 -1.601024 5 1 0 0.889981 -0.513831 -1.601024 6 1 0 -0.889981 -0.513831 -1.601024 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742732 8.5264083 8.5264083 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.7186922471 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 51 RedAO= T EigKep= 2.55D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1779681. 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) = -132.750372030 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34075 -10.24735 -10.24130 -0.89206 -0.76689 Alpha occ. eigenvalues -- -0.50849 -0.46242 -0.46242 -0.35968 -0.32422 Alpha occ. eigenvalues -- -0.32422 Alpha virt. eigenvalues -- 0.03098 0.03098 0.08037 0.14417 0.15445 Alpha virt. eigenvalues -- 0.15445 0.29638 0.52381 0.52381 0.57529 Alpha virt. eigenvalues -- 0.62432 0.62432 0.67714 0.76471 0.80640 Alpha virt. eigenvalues -- 0.80640 0.85323 0.85323 0.86640 1.00001 Alpha virt. eigenvalues -- 1.35144 1.40383 1.40383 1.53207 1.53207 Alpha virt. eigenvalues -- 1.59882 1.85321 1.85321 1.94655 1.94655 Alpha virt. eigenvalues -- 2.04620 2.19878 2.19878 2.67747 2.67747 Alpha virt. eigenvalues -- 2.69101 3.08270 3.93824 4.04569 4.49227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164918 0.309589 -0.072135 0.368471 0.368471 0.368471 2 C 0.309589 4.606757 0.818057 -0.022710 -0.022710 -0.022710 3 N -0.072135 0.818057 6.707270 0.000065 0.000065 0.000065 4 H 0.368471 -0.022710 0.000065 0.495111 -0.025043 -0.025043 5 H 0.368471 -0.022710 0.000065 -0.025043 0.495111 -0.025043 6 H 0.368471 -0.022710 0.000065 -0.025043 -0.025043 0.495111 Mulliken charges: 1 1 C -0.507785 2 C 0.333726 3 N -0.453386 4 H 0.209148 5 H 0.209148 6 H 0.209148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119660 2 C 0.333726 3 N -0.453386 Electronic spatial extent (au): = 169.8259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.8928 Tot= 3.8928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3792 YY= -17.3792 ZZ= -20.2923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9710 YY= 0.9710 ZZ= -1.9420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7589 ZZZ= -11.8546 XYY= 0.0000 XXY= -0.7589 XXZ= -1.6592 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4969 YYYY= -22.4969 ZZZZ= -187.9888 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2944 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4990 XXZZ= -31.3411 YYZZ= -31.3411 XXYZ= 1.2944 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.671869224713D+01 E-N=-4.214196687184D+02 KE= 1.312466131938D+02 Symmetry A' KE= 1.264237267148D+02 Symmetry A" KE= 4.822886479054D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 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 6 0.039279996 -0.001741478 0.000000000 2 6 0.017004588 -0.000753898 0.000000000 3 7 -0.056579614 0.002508456 0.000000000 4 1 0.000010009 -0.001996802 0.000000000 5 1 0.000142511 0.000991861 0.001727201 6 1 0.000142511 0.000991861 -0.001727201 ------------------------------------------------------------------- Cartesian Forces: Max 0.056579614 RMS 0.016758385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056635193 RMS 0.016783321 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28519 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00235 D2 0.00000 0.00000 0.00000 0.00000 0.00235 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00235 D4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.05086 0.05718 0.08643 Eigenvalues --- 0.16000 0.16000 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-8.22934758D-03 EMin= 4.52788120D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04708059 RMS(Int)= 0.00001565 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 ClnCor: largest displacement from symmetrization is 6.65D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03961 0.00000 -0.13501 -0.13501 2.77517 R2 2.05980 0.00185 0.00000 0.00518 0.00523 2.06503 R3 2.05980 0.00185 0.00000 0.00518 0.00523 2.06503 R4 2.05980 0.00185 0.00000 0.00518 0.00523 2.06503 R5 2.24046 -0.05664 0.00000 -0.05002 -0.05002 2.19044 A1 1.91063 -0.00017 0.00000 -0.00400 -0.00403 1.90660 A2 1.91063 -0.00027 0.00000 -0.00418 -0.00403 1.90660 A3 1.91063 -0.00053 0.00000 -0.00438 -0.00403 1.90660 A4 1.91063 0.00007 0.00000 0.00393 0.00402 1.91465 A5 1.91063 0.00042 0.00000 0.00431 0.00402 1.91465 A6 1.91063 0.00048 0.00000 0.00432 0.00402 1.91465 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.09440 0.00033 0.00000 0.00505 0.00496 -2.08944 D2 2.09440 -0.00027 0.00000 -0.00494 -0.00496 2.08944 D3 -2.09440 0.00036 0.00000 0.00515 0.00496 -2.08944 D4 2.09440 0.00064 0.00000 0.01009 0.00991 2.10431 Item Value Threshold Converged? Maximum Force 0.056635 0.000450 NO RMS Force 0.016783 0.000300 NO Maximum Displacement 0.134762 0.001800 NO RMS Displacement 0.047018 0.001200 NO Predicted change in Energy=-4.201437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026503 -0.001175 0.000000 2 6 0 1.493618 -0.066220 0.000000 3 7 0 2.651612 -0.117559 0.000000 4 1 0 -0.378940 -1.015946 0.000000 5 1 0 -0.310394 0.530135 0.893507 6 1 0 -0.310394 0.530135 -0.893507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468557 0.000000 3 N 2.627688 1.159131 0.000000 4 H 1.092769 2.099632 3.160909 0.000000 5 H 1.092769 2.099632 3.160909 1.787014 0.000000 6 H 1.092769 2.099632 3.160909 1.787014 1.787014 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.187494 2 6 0 0.000000 0.000000 0.281063 3 7 0 0.000000 0.000000 1.440194 4 1 0 0.000000 1.031733 -1.547592 5 1 0 0.893507 -0.515867 -1.547592 6 1 0 -0.893507 -0.515867 -1.547592 --------------------------------------------------------------------- Rotational constants (GHZ): 157.0275987 9.1476920 9.1476920 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2617823502 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 51 RedAO= T EigKep= 2.19D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/254417/Gau-17448.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=1779681. 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) = -132.754767139 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 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 6 0.009764166 -0.000432894 0.000000000 2 6 -0.005001090 0.000221723 0.000000000 3 7 0.002710733 -0.000120180 0.000000000 4 1 -0.002490142 0.000135883 0.000000000 5 1 -0.002491834 0.000097734 -0.000022047 6 1 -0.002491834 0.000097734 0.000022047 ------------------------------------------------------------------- Cartesian Forces: Max 0.009764166 RMS 0.002853913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713396 RMS 0.001310893 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.20D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3557D-01 Trust test= 1.05D+00 RLast= 1.45D-01 DXMaxT set to 4.36D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27307 R2 0.00387 0.34785 R3 0.00387 -0.00028 0.34785 R4 0.00387 -0.00028 -0.00028 0.34785 R5 0.00465 0.00503 0.00503 0.00503 1.16637 A1 0.00017 0.00005 0.00005 0.00005 0.00066 A2 0.00201 0.00000 0.00000 0.00000 0.00360 A3 0.00690 -0.00013 -0.00013 -0.00013 0.01137 A4 0.00181 -0.00011 -0.00011 -0.00011 0.00247 A5 -0.00490 0.00008 0.00008 0.00008 -0.00819 A6 -0.00590 0.00011 0.00011 0.00011 -0.00979 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00627 0.00018 0.00018 0.00018 -0.00998 D2 0.00518 -0.00014 -0.00014 -0.00014 0.00825 D3 -0.00683 0.00019 0.00019 0.00019 -0.01087 D4 -0.01201 0.00034 0.00034 0.00034 -0.01912 A1 A2 A3 A4 A5 A1 0.16001 A2 0.00004 0.16010 A3 0.00014 0.00024 0.16053 A4 0.00003 0.00001 -0.00002 0.15996 A5 -0.00010 -0.00018 -0.00041 0.00001 0.16032 A6 -0.00012 -0.00021 -0.00047 0.00001 0.00036 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00012 -0.00019 -0.00037 0.00005 0.00029 D2 0.00010 0.00015 0.00030 -0.00004 -0.00024 D3 -0.00013 -0.00020 -0.00040 0.00005 0.00032 D4 -0.00023 -0.00036 -0.00070 0.00009 0.00056 A6 A7 A8 D1 D2 A6 0.16042 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00033 0.00000 0.00000 0.00258 D2 -0.00027 0.00000 0.00000 -0.00019 0.00251 D3 0.00036 0.00000 0.00000 0.00025 -0.00021 D4 0.00063 0.00000 0.00000 0.00045 -0.00037 D3 D4 D3 0.00262 D4 0.00049 0.00320 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.05091 0.05720 0.08686 Eigenvalues --- 0.15977 0.16000 0.27438 0.34780 0.34813 Eigenvalues --- 0.34813 1.16732 RFO step: Lambda=-2.54300428D-04 EMin= 4.52788120D-02 Quartic linear search produced a step of 0.01347. Iteration 1 RMS(Cart)= 0.00781284 RMS(Int)= 0.00022011 Iteration 2 RMS(Cart)= 0.00013369 RMS(Int)= 0.00016388 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016388 ClnCor: largest displacement from symmetrization is 3.03D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77517 -0.00229 -0.00182 -0.01013 -0.01195 2.76322 R2 2.06503 0.00080 0.00007 0.00240 0.00243 2.06747 R3 2.06503 0.00080 0.00007 0.00240 0.00243 2.06747 R4 2.06503 0.00080 0.00007 0.00240 0.00243 2.06747 R5 2.19044 0.00271 -0.00067 0.00158 0.00091 2.19135 A1 1.90660 0.00053 -0.00005 0.01495 0.01506 1.92166 A2 1.90660 0.00084 -0.00005 0.01512 0.01506 1.92166 A3 1.90660 0.00164 -0.00005 0.01529 0.01506 1.92166 A4 1.91465 -0.00020 0.00005 -0.01476 -0.01517 1.89948 A5 1.91465 -0.00131 0.00005 -0.01510 -0.01517 1.89948 A6 1.91465 -0.00147 0.00005 -0.01510 -0.01517 1.89948 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.08944 -0.00104 0.00007 -0.01858 -0.01833 -2.10777 D2 2.08944 0.00086 -0.00007 0.01848 0.01833 2.10777 D3 -2.08944 -0.00113 0.00007 -0.01868 -0.01833 -2.10777 D4 2.10431 -0.00200 0.00013 -0.03716 -0.03665 2.06765 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.018949 0.001800 NO RMS Displacement 0.007842 0.001200 NO Predicted change in Energy=-1.261851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036530 -0.001620 0.000000 2 6 0 1.497328 -0.066384 0.000000 3 7 0 2.655801 -0.117745 0.000000 4 1 0 -0.384641 -1.011359 0.000000 5 1 0 -0.316383 0.528233 0.889757 6 1 0 -0.316383 0.528233 -0.889757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462233 0.000000 3 N 2.621843 1.159610 0.000000 4 H 1.094056 2.105893 3.169042 0.000000 5 H 1.094056 2.105893 3.169042 1.779514 0.000000 6 H 1.094056 2.105893 3.169042 1.779514 1.779514 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.181736 2 6 0 0.000000 0.000000 0.280497 3 7 0 0.000000 0.000000 1.440107 4 1 0 0.000000 1.027403 -1.557771 5 1 0 0.889757 -0.513702 -1.557771 6 1 0 -0.889757 -0.513702 -1.557771 --------------------------------------------------------------------- Rotational constants (GHZ): 158.3539910 9.1635774 9.1635774 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2997946003 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 51 RedAO= T EigKep= 2.18D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/254417/Gau-17448.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1779681. 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) = -132.754921099 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 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 6 0.001741740 -0.000077220 0.000000000 2 6 -0.001628342 0.000072192 0.000000000 3 7 0.001569311 -0.000069575 0.000000000 4 1 -0.000563872 -0.000042094 0.000000000 5 1 -0.000559418 0.000058348 0.000058048 6 1 -0.000559418 0.000058348 -0.000058048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741740 RMS 0.000711925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570852 RMS 0.000444145 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-04 DEPred=-1.26D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 7.3254D-01 1.8694D-01 Trust test= 1.22D+00 RLast= 6.23D-02 DXMaxT set to 4.36D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28245 R2 0.00483 0.34692 R3 0.00483 -0.00120 0.34692 R4 0.00483 -0.00120 -0.00120 0.34692 R5 0.02173 0.00025 0.00025 0.00025 1.15553 A1 0.02271 -0.00628 -0.00628 -0.00628 -0.01189 A2 0.02088 -0.00566 -0.00566 -0.00566 -0.00927 A3 0.01601 -0.00402 -0.00402 -0.00402 -0.00236 A4 -0.02505 0.00702 0.00702 0.00702 0.01476 A5 -0.01835 0.00477 0.00477 0.00477 0.00526 A6 -0.01737 0.00444 0.00444 0.00444 0.00383 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00586 -0.00199 -0.00199 -0.00199 -0.00867 D2 -0.00485 0.00164 0.00164 0.00164 0.00711 D3 0.00651 -0.00220 -0.00220 -0.00220 -0.00945 D4 0.01136 -0.00384 -0.00384 -0.00384 -0.01657 A1 A2 A3 A4 A5 A1 0.13884 A2 -0.02061 0.14022 A3 -0.01915 -0.01758 0.14659 A4 0.02193 0.02169 0.02106 0.13765 A5 0.01992 0.01866 0.01533 -0.02148 0.14311 A6 0.01963 0.01821 0.01448 -0.02135 -0.01621 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00150 -0.00246 -0.00502 0.00042 0.00393 D2 0.00118 0.00199 0.00412 -0.00028 -0.00321 D3 -0.00167 -0.00273 -0.00553 0.00049 0.00435 D4 -0.00285 -0.00472 -0.00965 0.00078 0.00756 A6 A7 A8 D1 D2 A6 0.14455 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00446 0.00000 0.00000 0.00566 D2 -0.00365 0.00000 0.00000 -0.00276 0.00465 D3 0.00492 0.00000 0.00000 0.00363 -0.00303 D4 0.00856 0.00000 0.00000 0.00640 -0.00533 D3 D4 D3 0.00633 D4 0.00701 0.01469 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04499 0.04528 0.04528 0.05326 0.08501 Eigenvalues --- 0.15612 0.16000 0.28288 0.34570 0.34813 Eigenvalues --- 0.34813 1.15610 RFO step: Lambda=-2.35229323D-06 EMin= 4.49871499D-02 Quartic linear search produced a step of 0.24466. Iteration 1 RMS(Cart)= 0.00233699 RMS(Int)= 0.00005114 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00005019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005019 ClnCor: largest displacement from symmetrization is 5.29D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76322 -0.00006 -0.00292 0.00160 -0.00132 2.76190 R2 2.06747 0.00026 0.00060 0.00034 0.00094 2.06841 R3 2.06747 0.00026 0.00060 0.00034 0.00094 2.06841 R4 2.06747 0.00026 0.00060 0.00034 0.00094 2.06841 R5 2.19135 0.00157 0.00022 0.00108 0.00131 2.19265 A1 1.92166 0.00012 0.00368 0.00013 0.00385 1.92551 A2 1.92166 0.00018 0.00368 0.00016 0.00385 1.92551 A3 1.92166 0.00036 0.00368 0.00019 0.00385 1.92551 A4 1.89948 -0.00005 -0.00371 -0.00008 -0.00395 1.89553 A5 1.89948 -0.00029 -0.00371 -0.00020 -0.00395 1.89553 A6 1.89948 -0.00033 -0.00371 -0.00021 -0.00395 1.89553 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10777 -0.00022 -0.00448 -0.00020 -0.00461 -2.11237 D2 2.10777 0.00018 0.00448 0.00015 0.00461 2.11237 D3 -2.10777 -0.00024 -0.00448 -0.00018 -0.00461 -2.11237 D4 2.06765 -0.00042 -0.00897 -0.00032 -0.00921 2.05844 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.004127 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-7.629307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038714 -0.001716 0.000000 2 6 0 1.498812 -0.066450 0.000000 3 7 0 2.657975 -0.117841 0.000000 4 1 0 -0.386533 -1.010285 0.000000 5 1 0 -0.318341 0.527825 0.888901 6 1 0 -0.318341 0.527825 -0.888901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461532 0.000000 3 N 2.621833 1.160301 0.000000 4 H 1.094553 2.108401 3.172615 0.000000 5 H 1.094553 2.108401 3.172615 1.777801 0.000000 6 H 1.094553 2.108401 3.172615 1.777801 1.777801 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.180979 2 6 0 0.000000 0.000000 0.280553 3 7 0 0.000000 0.000000 1.440854 4 1 0 0.000000 1.026414 -1.561139 5 1 0 0.888901 -0.513207 -1.561139 6 1 0 -0.888901 -0.513207 -1.561139 --------------------------------------------------------------------- Rotational constants (GHZ): 158.6592965 9.1576892 9.1576892 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2822417110 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 51 RedAO= T EigKep= 2.18D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/254417/Gau-17448.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1779681. 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) = -132.754928467 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0098 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 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 6 0.000058181 -0.000002579 0.000000000 2 6 0.000022133 -0.000000981 0.000000000 3 7 -0.000096334 0.000004271 0.000000000 4 1 0.000005304 -0.000001036 0.000000000 5 1 0.000005358 0.000000163 0.000000692 6 1 0.000005358 0.000000163 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096334 RMS 0.000027150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096428 RMS 0.000029600 Search for a local minimum. Step number 4 out of a maximum of 27 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= -7.37D-06 DEPred=-7.63D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 7.3254D-01 4.7051D-02 Trust test= 9.66D-01 RLast= 1.57D-02 DXMaxT set to 4.36D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27763 R2 0.00549 0.34695 R3 0.00549 -0.00118 0.34695 R4 0.00549 -0.00118 -0.00118 0.34695 R5 0.02124 0.00092 0.00092 0.00092 1.16108 A1 0.01354 -0.00569 -0.00569 -0.00569 -0.02437 A2 0.01362 -0.00511 -0.00511 -0.00511 -0.01878 A3 0.01383 -0.00362 -0.00362 -0.00362 -0.00414 A4 -0.01372 0.00642 0.00642 0.00642 0.03086 A5 -0.01402 0.00438 0.00438 0.00438 0.01083 A6 -0.01406 0.00405 0.00405 0.00405 0.00771 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00052 -0.00180 -0.00180 -0.00180 -0.01828 D2 0.00048 0.00139 0.00139 0.00139 0.01456 D3 -0.00055 -0.00189 -0.00189 -0.00189 -0.01946 D4 -0.00104 -0.00328 -0.00328 -0.00328 -0.03402 A1 A2 A3 A4 A5 A1 0.13818 A2 -0.02114 0.13984 A3 -0.01935 -0.01758 0.14708 A4 0.02274 0.02241 0.02154 0.13673 A5 0.02029 0.01888 0.01515 -0.02207 0.14303 A6 0.01992 0.01833 0.01417 -0.02189 -0.01618 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00189 -0.00292 -0.00562 0.00071 0.00441 D2 0.00146 0.00230 0.00448 -0.00050 -0.00350 D3 -0.00206 -0.00316 -0.00605 0.00079 0.00475 D4 -0.00353 -0.00546 -0.01053 0.00130 0.00824 A6 A7 A8 D1 D2 A6 0.14470 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00498 0.00000 0.00000 0.00584 D2 -0.00396 0.00000 0.00000 -0.00283 0.00464 D3 0.00536 0.00000 0.00000 0.00373 -0.00302 D4 0.00932 0.00000 0.00000 0.00656 -0.00531 D3 D4 D3 0.00634 D4 0.00701 0.01467 ITU= 1 1 1 0 Eigenvalues --- 0.04528 0.04528 0.04575 0.05315 0.08464 Eigenvalues --- 0.15630 0.16000 0.27881 0.34595 0.34813 Eigenvalues --- 0.34813 1.16174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.88542415D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98955 0.01045 Iteration 1 RMS(Cart)= 0.00008765 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.04D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76190 -0.00007 0.00001 -0.00027 -0.00026 2.76164 R2 2.06841 0.00000 -0.00001 0.00001 0.00000 2.06841 R3 2.06841 0.00000 -0.00001 0.00001 0.00000 2.06841 R4 2.06841 0.00000 -0.00001 0.00001 0.00000 2.06841 R5 2.19265 -0.00010 -0.00001 -0.00006 -0.00008 2.19257 A1 1.92551 0.00000 -0.00004 0.00003 -0.00001 1.92550 A2 1.92551 0.00000 -0.00004 0.00003 -0.00001 1.92550 A3 1.92551 0.00000 -0.00004 0.00003 -0.00001 1.92550 A4 1.89553 0.00000 0.00004 -0.00003 0.00001 1.89554 A5 1.89553 0.00000 0.00004 -0.00003 0.00001 1.89554 A6 1.89553 0.00000 0.00004 -0.00003 0.00001 1.89554 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.11237 0.00000 0.00005 -0.00004 0.00001 -2.11236 D2 2.11237 0.00000 -0.00005 0.00004 -0.00001 2.11236 D3 -2.11237 0.00000 0.00005 -0.00004 0.00001 -2.11236 D4 2.05844 0.00000 0.00010 -0.00008 0.00002 2.05846 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.351023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1603 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.3234 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3234 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.3234 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.6057 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.6057 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.6057 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -121.03 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 121.03 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -121.03 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 117.9399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038714 -0.001716 0.000000 2 6 0 1.498812 -0.066450 0.000000 3 7 0 2.657975 -0.117841 0.000000 4 1 0 -0.386533 -1.010285 0.000000 5 1 0 -0.318341 0.527825 0.888901 6 1 0 -0.318341 0.527825 -0.888901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461532 0.000000 3 N 2.621833 1.160301 0.000000 4 H 1.094553 2.108401 3.172615 0.000000 5 H 1.094553 2.108401 3.172615 1.777801 0.000000 6 H 1.094553 2.108401 3.172615 1.777801 1.777801 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.180979 2 6 0 0.000000 0.000000 0.280553 3 7 0 0.000000 0.000000 1.440854 4 1 0 0.000000 1.026414 -1.561139 5 1 0 0.888901 -0.513207 -1.561139 6 1 0 -0.888901 -0.513207 -1.561139 --------------------------------------------------------------------- Rotational constants (GHZ): 158.6592965 9.1576892 9.1576892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33316 -10.24051 -10.23174 -0.90254 -0.77678 Alpha occ. eigenvalues -- -0.51683 -0.46476 -0.46476 -0.35826 -0.32642 Alpha occ. eigenvalues -- -0.32642 Alpha virt. eigenvalues -- 0.03663 0.03663 0.08373 0.16036 0.16036 Alpha virt. eigenvalues -- 0.18457 0.28388 0.52795 0.52795 0.57767 Alpha virt. eigenvalues -- 0.62743 0.62743 0.68086 0.78871 0.80853 Alpha virt. eigenvalues -- 0.80853 0.84938 0.84938 0.88451 1.04702 Alpha virt. eigenvalues -- 1.37739 1.40412 1.40412 1.52265 1.52265 Alpha virt. eigenvalues -- 1.60077 1.89017 1.89017 1.96235 1.96235 Alpha virt. eigenvalues -- 2.14507 2.20429 2.20429 2.74283 2.75240 Alpha virt. eigenvalues -- 2.75240 3.17109 3.99360 4.10059 4.54761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203816 0.309572 -0.092799 0.366647 0.366647 0.366647 2 C 0.309572 4.539779 0.871791 -0.024130 -0.024130 -0.024130 3 N -0.092799 0.871791 6.677816 -0.000168 -0.000168 -0.000168 4 H 0.366647 -0.024130 -0.000168 0.498908 -0.024893 -0.024893 5 H 0.366647 -0.024130 -0.000168 -0.024893 0.498908 -0.024893 6 H 0.366647 -0.024130 -0.000168 -0.024893 -0.024893 0.498908 Mulliken charges: 1 1 C -0.520529 2 C 0.351246 3 N -0.456303 4 H 0.208529 5 H 0.208529 6 H 0.208529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105056 2 C 0.351246 3 N -0.456303 Electronic spatial extent (au): = 161.6453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.8135 Tot= 3.8135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2433 YY= -17.2433 ZZ= -20.3675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0414 YY= 1.0414 ZZ= -2.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7504 ZZZ= -11.0636 XYY= 0.0000 XXY= -0.7504 XXZ= -1.5532 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3143 YYYY= -22.3143 ZZZZ= -177.1417 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2486 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4381 XXZZ= -29.6261 YYZZ= -29.6261 XXYZ= 1.2486 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.828224171100D+01 E-N=-4.247256791690D+02 KE= 1.314701329332D+02 Symmetry A' KE= 1.266320426414D+02 Symmetry A" KE= 4.838090291861D+00 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\14-Apr-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H3N\\0,1\C,0.03871 42756,-0.0017163958,0.\C,1.4988119222,-0.066449788,0.\N,2.6579745052,- 0.1178412318,0.\H,-0.386533391,-1.0102854758,0.0000000042\H,-0.3183413 077,0.5278248704,0.8889007397\H,-0.318341308,0.5278248631,-0.888900743 9\\Version=EM64L-G09RevD.01\State=1-A1\HF=-132.7549285\RMSD=2.721e-09\ RMSF=2.715e-05\Dipole=-1.4988824,0.0664529,0.\Quadrupole=-1.5439335,0. 7696884,0.774245,0.1027764,0.,0.\PG=C03V [C3(C1C1N1),3SGV(H1)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 59.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 14:47:27 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254417/Gau-17448.chk" ----- C2H3N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0387142756,-0.0017163958,0. C,0,1.4988119222,-0.066449788,0. N,0,2.6579745052,-0.1178412318,0. H,0,-0.386533391,-1.0102854758,0.0000000042 H,0,-0.3183413077,0.5278248704,0.8889007397 H,0,-0.318341308,0.5278248631,-0.8889007439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1603 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.3234 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.3234 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.3234 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.6057 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.6057 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.6057 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -121.03 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 121.03 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -121.03 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 117.9399 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 6 0 0.038714 -0.001716 0.000000 2 6 0 1.498812 -0.066450 0.000000 3 7 0 2.657975 -0.117841 0.000000 4 1 0 -0.386533 -1.010285 0.000000 5 1 0 -0.318341 0.527825 0.888901 6 1 0 -0.318341 0.527825 -0.888901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461532 0.000000 3 N 2.621833 1.160301 0.000000 4 H 1.094553 2.108401 3.172615 0.000000 5 H 1.094553 2.108401 3.172615 1.777801 0.000000 6 H 1.094553 2.108401 3.172615 1.777801 1.777801 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.180979 2 6 0 0.000000 0.000000 0.280553 3 7 0 0.000000 0.000000 1.440854 4 1 0 0.000000 1.026414 -1.561139 5 1 0 0.888901 -0.513207 -1.561139 6 1 0 -0.888901 -0.513207 -1.561139 --------------------------------------------------------------------- Rotational constants (GHZ): 158.6592965 9.1576892 9.1576892 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2822417110 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 51 RedAO= T EigKep= 2.18D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/254417/Gau-17448.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1779681. 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) = -132.754928467 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10449577D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1752656. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.93D-15 6.67D-09 XBig12= 3.39D+01 3.71D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.93D-15 6.67D-09 XBig12= 1.87D+01 1.57D+00. 15 vectors produced by pass 2 Test12= 2.93D-15 6.67D-09 XBig12= 2.06D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 2.93D-15 6.67D-09 XBig12= 3.11D-04 5.57D-03. 15 vectors produced by pass 4 Test12= 2.93D-15 6.67D-09 XBig12= 4.37D-07 2.08D-04. 9 vectors produced by pass 5 Test12= 2.93D-15 6.67D-09 XBig12= 2.94D-10 5.33D-06. 3 vectors produced by pass 6 Test12= 2.93D-15 6.67D-09 XBig12= 2.37D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 15 vectors. Isotropic polarizability for W= 0.000000 22.97 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. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33316 -10.24051 -10.23174 -0.90254 -0.77678 Alpha occ. eigenvalues -- -0.51683 -0.46476 -0.46476 -0.35826 -0.32642 Alpha occ. eigenvalues -- -0.32642 Alpha virt. eigenvalues -- 0.03663 0.03663 0.08373 0.16036 0.16036 Alpha virt. eigenvalues -- 0.18457 0.28388 0.52795 0.52795 0.57767 Alpha virt. eigenvalues -- 0.62743 0.62743 0.68086 0.78871 0.80853 Alpha virt. eigenvalues -- 0.80853 0.84938 0.84938 0.88451 1.04702 Alpha virt. eigenvalues -- 1.37739 1.40412 1.40412 1.52265 1.52265 Alpha virt. eigenvalues -- 1.60077 1.89017 1.89017 1.96235 1.96235 Alpha virt. eigenvalues -- 2.14507 2.20429 2.20429 2.74283 2.75240 Alpha virt. eigenvalues -- 2.75240 3.17109 3.99360 4.10059 4.54761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203816 0.309572 -0.092799 0.366647 0.366647 0.366647 2 C 0.309572 4.539779 0.871791 -0.024130 -0.024130 -0.024130 3 N -0.092799 0.871791 6.677816 -0.000168 -0.000168 -0.000168 4 H 0.366647 -0.024130 -0.000168 0.498908 -0.024893 -0.024893 5 H 0.366647 -0.024130 -0.000168 -0.024893 0.498908 -0.024893 6 H 0.366647 -0.024130 -0.000168 -0.024893 -0.024893 0.498908 Mulliken charges: 1 1 C -0.520529 2 C 0.351246 3 N -0.456303 4 H 0.208529 5 H 0.208529 6 H 0.208529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105056 2 C 0.351246 3 N -0.456303 APT charges: 1 1 C 0.084722 2 C 0.115004 3 N -0.306305 4 H 0.035525 5 H 0.035526 6 H 0.035526 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191299 2 C 0.115004 3 N -0.306305 Electronic spatial extent (au): = 161.6453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.8135 Tot= 3.8135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2433 YY= -17.2433 ZZ= -20.3675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0414 YY= 1.0414 ZZ= -2.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7504 ZZZ= -11.0636 XYY= 0.0000 XXY= -0.7504 XXZ= -1.5532 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3143 YYYY= -22.3143 ZZZZ= -177.1417 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2486 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4381 XXZZ= -29.6261 YYZZ= -29.6261 XXYZ= 1.2486 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.828224171100D+01 E-N=-4.247256792454D+02 KE= 1.314701329617D+02 Symmetry A' KE= 1.266320426621D+02 Symmetry A" KE= 4.838090299645D+00 Exact polarizability: 17.419 0.000 17.419 0.000 0.000 34.072 Approx polarizability: 22.954 0.000 22.954 0.000 0.000 56.915 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.1144 -0.0163 -0.0017 8.2451 8.3253 11.7374 Low frequencies --- 387.3801 387.3803 935.4352 Diagonal vibrational polarizability: 0.3031880 0.3031867 0.1325285 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 E E A1 Frequencies -- 387.3801 387.3803 935.4352 Red. masses -- 3.8162 3.8162 4.6138 Frc consts -- 0.3374 0.3374 2.3787 IR Inten -- 0.5570 0.5570 1.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.43 2 6 0.43 0.00 0.00 0.00 0.43 0.00 0.00 0.00 -0.20 3 7 -0.24 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 -0.30 4 1 -0.30 0.00 0.00 0.00 -0.29 -0.57 0.00 0.02 0.48 5 1 -0.29 0.00 -0.49 0.00 -0.30 0.29 0.01 -0.01 0.48 6 1 -0.29 0.00 0.49 0.00 -0.30 0.29 -0.01 -0.01 0.48 4 5 6 E E A1 Frequencies -- 1076.8315 1076.8326 1439.2909 Red. masses -- 1.4416 1.4416 1.2304 Frc consts -- 0.9849 0.9849 1.5017 IR Inten -- 3.3245 3.3248 2.3451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.16 0.00 0.00 0.00 0.00 0.14 2 6 0.00 -0.12 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 -0.12 -0.71 -0.35 0.00 0.00 0.00 -0.24 -0.52 5 1 -0.10 -0.29 0.35 -0.18 -0.10 -0.61 -0.20 0.12 -0.52 6 1 0.10 -0.29 0.35 -0.18 0.10 0.61 0.20 0.12 -0.52 7 8 9 E E A1 Frequencies -- 1501.5115 1501.5116 2379.8715 Red. masses -- 1.0393 1.0393 12.5503 Frc consts -- 1.3805 1.3805 41.8805 IR Inten -- 10.1147 10.1154 7.3535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 2 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.80 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.58 4 1 0.70 0.00 0.00 0.00 0.17 0.38 0.00 -0.01 -0.06 5 1 0.05 0.38 -0.33 -0.38 -0.48 -0.19 -0.01 0.01 -0.06 6 1 0.05 -0.38 0.33 0.38 -0.48 -0.19 0.01 0.01 -0.06 10 11 12 A1 E E Frequencies -- 3067.3674 3140.6596 3140.6597 Red. masses -- 1.0340 1.1028 1.1028 Frc consts -- 5.7318 6.4092 6.4092 IR Inten -- 3.2085 1.9827 1.9819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.09 0.00 0.00 0.00 0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.54 -0.19 0.02 0.00 0.00 0.00 -0.76 0.28 5 1 0.47 -0.27 -0.19 -0.57 0.34 0.25 0.34 -0.18 -0.14 6 1 -0.47 -0.27 -0.19 -0.57 -0.34 -0.25 -0.34 -0.18 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.374948 197.073866 197.073866 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.61444 0.43950 0.43950 Rotational constants (GHZ): 158.65930 9.15769 9.15769 Zero-point vibrational energy 119834.3 (Joules/Mol) 28.64109 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 557.35 557.35 1345.88 1549.32 1549.32 (Kelvin) 2070.82 2160.34 2160.34 3424.10 4413.25 4518.70 4518.70 Zero-point correction= 0.045642 (Hartree/Particle) Thermal correction to Energy= 0.049237 Thermal correction to Enthalpy= 0.050181 Thermal correction to Gibbs Free Energy= 0.022664 Sum of electronic and zero-point Energies= -132.709286 Sum of electronic and thermal Energies= -132.705692 Sum of electronic and thermal Enthalpies= -132.704748 Sum of electronic and thermal Free Energies= -132.732265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.897 10.255 57.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 18.535 Vibrational 29.119 4.293 2.318 Vibration 1 0.756 1.497 1.010 Vibration 2 0.756 1.497 1.010 Q Log10(Q) Ln(Q) Total Bot 0.376251D-10 -10.424522 -24.003349 Total V=0 0.371121D+11 10.569516 24.337209 Vib (Bot) 0.145243D-20 -20.837903 -47.981046 Vib (Bot) 1 0.464317D+00 -0.333186 -0.767188 Vib (Bot) 2 0.464316D+00 -0.333186 -0.767189 Vib (V=0) 0.143263D+01 0.156134 0.359512 Vib (V=0) 1 0.118234D+01 0.072743 0.167497 Vib (V=0) 2 0.118234D+01 0.072743 0.167497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.250801D+04 3.399329 7.827244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058175 -0.000002579 0.000000000 2 6 0.000022133 -0.000000981 0.000000000 3 7 -0.000096331 0.000004271 0.000000000 4 1 0.000005305 -0.000001035 0.000000000 5 1 0.000005358 0.000000162 0.000000692 6 1 0.000005358 0.000000162 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096331 RMS 0.000027149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096425 RMS 0.000029599 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 R4 R5 R1 0.34378 R2 0.00795 0.34427 R3 0.00795 0.00272 0.34427 R4 0.00795 0.00272 0.00272 0.34427 R5 0.00630 -0.00259 -0.00259 -0.00259 1.27333 A1 0.00432 0.00149 -0.00092 -0.00230 0.00016 A2 0.00673 -0.00039 0.00281 -0.00511 0.00025 A3 0.01305 -0.00413 -0.00452 0.00342 0.00049 A4 -0.00207 0.00306 0.00333 -0.00556 -0.00008 A5 -0.01072 0.00577 -0.00554 0.00406 -0.00040 A6 -0.01206 -0.00573 0.00493 0.00562 -0.00046 A7 0.00000 -0.00152 0.00076 0.00076 0.00000 A8 0.00000 0.00000 0.00064 -0.00064 0.00000 D1 -0.00815 -0.00355 -0.00270 0.00951 -0.00031 D2 0.00655 0.00296 -0.00743 0.00185 0.00025 D3 -0.00867 0.00665 -0.00380 0.00062 -0.00033 D4 -0.01522 0.00369 0.00363 -0.00123 -0.00057 A1 A2 A3 A4 A5 A1 0.02324 A2 -0.00989 0.04440 A3 -0.01532 -0.02731 0.08634 A4 -0.00945 -0.00244 0.02510 0.03615 A5 -0.01413 0.02669 -0.04014 -0.02179 0.07546 A6 0.02561 -0.03168 -0.03003 -0.02799 -0.02524 A7 -0.00813 0.00447 0.00674 0.00267 0.00200 A8 0.00025 0.00496 -0.00675 -0.00154 0.00327 D1 -0.01654 -0.01361 0.01975 -0.00981 0.01480 D2 0.01022 -0.01205 0.00881 -0.01000 0.00579 D3 0.00536 -0.01775 -0.00047 0.00531 0.00787 D4 -0.00486 -0.00570 -0.00928 0.01532 0.00208 A6 A7 A8 D1 D2 A6 0.09044 A7 -0.00785 0.09151 A8 -0.00015 0.00000 0.02169 D1 0.00574 0.00556 -0.00239 0.03497 D2 -0.00298 -0.00459 -0.00177 0.00119 0.02168 D3 0.00008 -0.00467 -0.00186 0.00096 0.01130 D4 0.00306 -0.00008 -0.00009 -0.00023 -0.01038 D3 D4 D3 0.02210 D4 0.01079 0.02117 ITU= 0 Eigenvalues --- 0.02072 0.04338 0.04795 0.07273 0.08981 Eigenvalues --- 0.14118 0.14759 0.33561 0.34246 0.34267 Eigenvalues --- 0.36157 1.27340 Angle between quadratic step and forces= 33.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76190 -0.00007 0.00000 -0.00021 -0.00021 2.76168 R2 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R3 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R4 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R5 2.19265 -0.00010 0.00000 -0.00007 -0.00007 2.19258 A1 1.92551 0.00000 0.00000 -0.00001 -0.00001 1.92550 A2 1.92551 0.00000 0.00000 -0.00001 -0.00001 1.92550 A3 1.92551 0.00000 0.00000 -0.00001 -0.00001 1.92550 A4 1.89553 0.00000 0.00000 0.00001 0.00001 1.89554 A5 1.89553 0.00000 0.00000 0.00001 0.00001 1.89554 A6 1.89553 0.00000 0.00000 0.00001 0.00001 1.89554 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.11237 0.00000 0.00000 0.00001 0.00001 -2.11236 D2 2.11237 0.00000 0.00000 -0.00001 -0.00001 2.11236 D3 -2.11237 0.00000 0.00000 0.00001 0.00001 -2.11236 D4 2.05844 0.00000 0.00000 0.00002 0.00002 2.05846 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.161092D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1603 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.3234 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3234 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.3234 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.6057 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.6057 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.6057 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -121.03 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 121.03 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -121.03 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 117.9399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\14-Apr-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H3N\\0,1\C,0.0387142756,-0.0017163958,0.\C,1.4988119222,-0.06644 9788,0.\N,2.6579745052,-0.1178412318,0.\H,-0.386533391,-1.0102854758,0 .0000000042\H,-0.3183413077,0.5278248704,0.8889007397\H,-0.318341308,0 .5278248631,-0.8889007439\\Version=EM64L-G09RevD.01\State=1-A1\HF=-132 .7549285\RMSD=3.937e-10\RMSF=2.715e-05\ZeroPoint=0.0456425\Thermal=0.0 492368\Dipole=-1.4988824,0.0664529,0.\DipoleDeriv=0.033152,0.0034307,0 .,0.0034709,0.1104229,0.,0.,0.,0.1105918,0.1887746,-0.004911,0.,-0.004 9152,0.0782238,0.,0.,0.,0.0780123,-0.2836638,-0.0015014,0.,-0.0015052, -0.3175914,0.,0.,0.,-0.3176592,0.0178599,-0.0187385,0.,-0.043259,-0.02 07629,0.,0.,0.,0.1094767,0.021933,0.0108612,0.0120834,0.0231134,0.0748 519,-0.0581419,0.0332843,-0.0590788,0.0097928,0.021933,0.0108612,-0.01 20834,0.0231134,0.0748519,0.0581419,-0.0332843,0.0590788,0.0097928\Pol ar=34.0396433,-0.7369183,17.4512956,0.,0.,17.4186799\PG=C03V [C3(C1C1N 1),3SGV(H1)]\NImag=0\\0.51526499,0.00189177,0.55783680,0.,0.,0.5579218 8,-0.27640138,0.00892079,0.,1.60156905,0.00891832,-0.07563085,0.,-0.06 619963,0.11132442,0.,0.,-0.07523738,0.,0.,0.10838951,-0.00700318,0.001 17938,0.,-1.26462046,0.05435085,0.,1.27087266,0.00118012,0.01955940,0. ,0.05435061,-0.04112044,0.,-0.05549864,0.02153074,0.,0.,0.01961189,0., 0.,-0.03871079,0.,0.,0.01907019,-0.08509908,-0.09505624,0.,-0.02191560 ,-0.03435963,0.,0.00055740,0.00424065,0.,0.09661153,-0.09413755,-0.280 27501,0.,-0.00253177,0.00740417,0.,0.00260982,-0.00115678,0.,0.1041729 4,0.30045017,0.,0.,-0.04660132,0.,0.,-0.00200999,0.,0.,0.00086956,0.,0 .,0.04533580,-0.07338135,0.04153271,0.06981219,-0.01931581,0.01864511, 0.03093493,0.00009688,-0.00213636,-0.00375592,0.00492286,-0.00505690,- 0.01169519,0.08364641,0.04107380,-0.11074528,-0.10784086,0.00273062,-0 .00098874,0.00197689,-0.00132081,0.00059355,-0.00057898,0.01050095,-0. 01321144,-0.02498348,-0.04614552,0.11546526,0.06901759,-0.10780537,-0. 22784777,0.00339794,0.00319748,0.00378377,-0.00234488,-0.00064149,-0.0 0042038,-0.00154946,0.00105867,0.00120315,-0.07690894,0.11780853,0.243 28584,-0.07338135,0.04153271,-0.06981219,-0.01931581,0.01864511,-0.030 93493,0.00009688,-0.00213636,0.00375592,0.00492286,-0.00505690,0.01169 519,0.00403161,-0.00683949,0.00838741,0.08364641,0.04107380,-0.1107452 8,0.10784086,0.00273062,-0.00098874,-0.00197689,-0.00132081,0.00059355 ,0.00057898,0.01050095,-0.01321144,0.02498348,-0.00683949,0.00888701,- 0.01361784,-0.04614552,0.11546526,-0.06901759,0.10780537,-0.22784777,- 0.00339794,-0.00319748,0.00378377,0.00234488,0.00064149,-0.00042038,0. 00154946,-0.00105867,0.00120315,-0.00838741,0.01361784,-0.02000404,0.0 7690894,-0.11780853,0.24328584\\-0.00005818,0.00000258,0.,-0.00002213, 0.00000098,0.,0.00009633,-0.00000427,0.,-0.00000531,0.00000103,0.,-0.0 0000536,-0.00000016,-0.00000069,-0.00000536,-0.00000016,0.00000069\\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 14:47:30 2018.