Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/627812/Gau-113568.inp" -scrdir="/scratch/webmo-5066/627812/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 113569. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=36gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,VeryTight) Ge om=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,readanharm) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,22=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,22=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C2H3N3 124-triazole Cs ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 4 A5 5 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.09 B6 1.07 B7 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. D1 0. D2 0. D3 -180. D4 180. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4245 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(3,4) 1.4245 estimate D2E/DX2 ! ! R6 R(3,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,5) 1.4245 estimate D2E/DX2 ! ! R8 R(4,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,8) 132.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A6 A(2,3,7) 132.0 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A8 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A9 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(5,4,6) 132.0 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,5,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,3,4,6) -180.0 estimate D2E/DX2 ! ! D9 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D12 D(6,4,5,1) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 7 0 0.000000 0.000000 1.424500 3 7 0 1.354780 0.000000 1.864695 4 6 0 2.192080 -0.000000 0.712250 5 7 0 1.354780 -0.000000 -0.440195 6 1 0 3.276109 -0.000000 0.826186 7 1 0 1.789988 0.000000 2.842188 8 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.424500 0.000000 3 N 2.304889 1.424500 0.000000 4 C 2.304889 2.304889 1.424500 0.000000 5 N 1.424500 2.304889 2.304889 1.424500 0.000000 6 H 3.378679 3.330296 2.184034 1.090000 2.301136 7 H 3.358883 2.283396 1.070000 2.167560 3.311109 8 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 6 H 0.000000 7 H 2.504560 0.000000 8 H 4.437251 4.352879 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411181 -1.192117 -0.000000 2 7 0 -0.943599 -0.751923 -0.000000 3 7 0 -0.943599 0.672577 0.000000 4 6 0 0.411181 1.112772 0.000000 5 7 0 1.248481 -0.039673 0.000000 6 1 0 0.637805 2.178953 0.000000 7 1 0 -1.738764 1.388547 0.000000 8 1 0 0.637805 -2.258298 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4748750 8.5115812 4.4837164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.2686878713 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.75D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (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') (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") (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=105479604. 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) = -242.273891317 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0082 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (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') (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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.42291 -14.36463 -14.33479 -10.27141 -10.25503 Alpha occ. eigenvalues -- -1.03032 -0.87120 -0.81672 -0.64255 -0.62267 Alpha occ. eigenvalues -- -0.54548 -0.48167 -0.45795 -0.43954 -0.33557 Alpha occ. eigenvalues -- -0.30316 -0.27499 -0.27195 Alpha virt. eigenvalues -- -0.04095 -0.01859 -0.00197 0.02377 0.02667 Alpha virt. eigenvalues -- 0.04285 0.05159 0.05747 0.08321 0.09204 Alpha virt. eigenvalues -- 0.10978 0.12229 0.13459 0.14693 0.15475 Alpha virt. eigenvalues -- 0.16898 0.18436 0.18551 0.19573 0.19794 Alpha virt. eigenvalues -- 0.21386 0.22176 0.23131 0.24603 0.26173 Alpha virt. eigenvalues -- 0.26964 0.31179 0.34339 0.35699 0.36901 Alpha virt. eigenvalues -- 0.48501 0.50902 0.52092 0.53468 0.54599 Alpha virt. eigenvalues -- 0.55789 0.57341 0.61745 0.62901 0.71258 Alpha virt. eigenvalues -- 0.71741 0.73096 0.76770 0.76839 0.77481 Alpha virt. eigenvalues -- 0.79207 0.79484 0.83869 0.84701 0.85130 Alpha virt. eigenvalues -- 0.86654 0.89273 0.93521 0.96060 0.99381 Alpha virt. eigenvalues -- 1.01335 1.05600 1.08725 1.21489 1.22606 Alpha virt. eigenvalues -- 1.25765 1.27422 1.28664 1.31084 1.38411 Alpha virt. eigenvalues -- 1.40462 1.42942 1.43794 1.46751 1.59368 Alpha virt. eigenvalues -- 1.65774 1.67457 1.73719 1.73810 1.77584 Alpha virt. eigenvalues -- 1.80826 1.86633 1.90824 1.91622 1.99322 Alpha virt. eigenvalues -- 2.02391 2.13232 2.30724 2.36624 2.41193 Alpha virt. eigenvalues -- 2.55143 2.61499 2.71162 2.75300 2.77131 Alpha virt. eigenvalues -- 2.77761 2.93671 3.18914 3.25236 3.26469 Alpha virt. eigenvalues -- 3.29010 3.30651 3.34926 3.36162 3.36332 Alpha virt. eigenvalues -- 3.42349 3.45184 3.52105 3.60296 3.72997 Alpha virt. eigenvalues -- 3.83507 3.88522 3.88704 3.90497 3.97858 Alpha virt. eigenvalues -- 4.37930 4.47506 4.76453 4.82460 4.85984 Alpha virt. eigenvalues -- 4.90234 4.90511 4.98370 4.99364 5.00586 Alpha virt. eigenvalues -- 5.00916 5.09731 5.13158 5.16443 5.22751 Alpha virt. eigenvalues -- 5.28972 5.33095 5.33428 5.45218 5.51059 Alpha virt. eigenvalues -- 23.79000 23.88194 35.43208 35.45490 35.53088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898873 0.386480 -0.087127 -0.097020 0.326232 0.012799 2 N 0.386480 6.784724 0.264507 -0.104279 0.017193 0.005674 3 N -0.087127 0.264507 6.392187 0.294225 -0.014233 -0.046555 4 C -0.097020 -0.104279 0.294225 5.010197 0.387877 0.409970 5 N 0.326232 0.017193 -0.014233 0.387877 6.736539 -0.033626 6 H 0.012799 0.005674 -0.046555 0.409970 -0.033626 0.509777 7 H 0.015412 -0.027925 0.348365 -0.037008 0.000631 0.000715 8 H 0.417677 -0.046093 0.009615 0.010506 -0.037534 -0.000015 7 8 1 C 0.015412 0.417677 2 N -0.027925 -0.046093 3 N 0.348365 0.009615 4 C -0.037008 0.010506 5 N 0.000631 -0.037534 6 H 0.000715 -0.000015 7 H 0.414291 0.000012 8 H 0.000012 0.500465 Mulliken charges: 1 1 C 0.126675 2 N -0.280280 3 N -0.160986 4 C 0.125532 5 N -0.383079 6 H 0.141261 7 H 0.285508 8 H 0.145369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272044 2 N -0.280280 3 N 0.124522 4 C 0.266793 5 N -0.383079 Electronic spatial extent (au): = 291.9450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4853 Y= 2.4309 Z= 0.0000 Tot= 2.8487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0330 YY= -20.2039 ZZ= -31.5082 XY= -5.5841 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7846 YY= 8.0444 ZZ= -3.2598 XY= -5.5841 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8961 YYY= 5.2967 ZZZ= 0.0000 XYY= 2.1803 XXY= 10.1542 XXZ= 0.0000 XZZ= -0.9668 YZZ= 0.5727 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -185.9562 YYYY= -143.1458 ZZZZ= -34.5606 XXXY= -15.4748 XXXZ= 0.0000 YYYX= -9.9134 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -51.7887 XXZZ= -37.3613 YYZZ= -40.8953 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4437 N-N= 1.562686878713D+02 E-N=-8.770377737120D+02 KE= 2.403103851726D+02 Symmetry A' KE= 2.315473212958D+02 Symmetry A" KE= 8.763063876750D+00 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 0.098692108 -0.000000000 0.103011080 2 7 0.008373701 -0.000000000 -0.019300911 3 7 0.013496504 -0.000000001 -0.069452725 4 6 -0.099691004 0.000000001 -0.012054605 5 7 0.012319111 0.000000000 0.043085742 6 1 -0.008132056 -0.000000000 -0.011428087 7 1 -0.037630685 0.000000000 -0.033735418 8 1 0.012572321 -0.000000000 -0.000125076 ------------------------------------------------------------------- Cartesian Forces: Max 0.103011080 RMS 0.041231362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101515848 RMS 0.035573823 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01174 0.01243 0.01368 0.01368 0.01368 Eigenvalues --- 0.16000 0.16000 0.16000 0.22593 0.23264 Eigenvalues --- 0.34813 0.34813 0.37230 0.37549 0.38785 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-9.00144501D-02 EMin= 1.17421984D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.214 Iteration 1 RMS(Cart)= 0.02375584 RMS(Int)= 0.00017721 Iteration 2 RMS(Cart)= 0.00014653 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002424 ClnCor: largest displacement from symmetrization is 7.26D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.07729 0.00000 -0.03262 -0.03259 2.65933 R2 2.69191 -0.05473 0.00000 -0.02328 -0.02325 2.66867 R3 2.05980 -0.01083 0.00000 -0.00529 -0.00529 2.05452 R4 2.69191 -0.06907 0.00000 -0.02890 -0.02891 2.66300 R5 2.69191 -0.05399 0.00000 -0.02255 -0.02259 2.66932 R6 2.02201 -0.04612 0.00000 -0.02134 -0.02134 2.00067 R7 2.69191 -0.10152 0.00000 -0.04282 -0.04284 2.64908 R8 2.05980 -0.00928 0.00000 -0.00453 -0.00453 2.05527 A1 1.88496 0.05253 0.00000 0.03489 0.03495 1.91990 A2 2.09440 -0.01968 0.00000 -0.01181 -0.01184 2.08255 A3 2.30383 -0.03285 0.00000 -0.02308 -0.02311 2.28073 A4 1.88496 -0.05002 0.00000 -0.03244 -0.03241 1.85254 A5 1.88496 0.02188 0.00000 0.01479 0.01474 1.89969 A6 2.30383 -0.03182 0.00000 -0.02526 -0.02524 2.27860 A7 2.09440 0.00994 0.00000 0.01047 0.01050 2.10489 A8 1.88496 0.01054 0.00000 0.00658 0.00652 1.89148 A9 2.09440 0.00556 0.00000 0.00598 0.00600 2.10040 A10 2.30383 -0.01610 0.00000 -0.01255 -0.01253 2.29131 A11 1.88496 -0.03493 0.00000 -0.02381 -0.02380 1.86116 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.101516 0.000002 NO RMS Force 0.035574 0.000001 NO Maximum Displacement 0.059787 0.000006 NO RMS Displacement 0.023771 0.000004 NO Predicted change in Energy=-1.764515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025706 -0.000000 0.024617 2 7 0 0.000009 0.000000 1.431637 3 7 0 1.346266 -0.000000 1.848093 4 6 0 2.177211 -0.000000 0.705808 5 7 0 1.361318 -0.000000 -0.434128 6 1 0 3.259455 -0.000000 0.813632 7 1 0 1.766135 -0.000000 2.819984 8 1 0 -0.912330 -0.000000 -0.525019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.407254 0.000000 3 N 2.251432 1.409200 0.000000 4 C 2.256766 2.295002 1.412545 0.000000 5 N 1.412199 2.309597 2.282271 1.401832 0.000000 6 H 3.328614 3.317516 2.174948 1.087602 2.271525 7 H 3.292896 2.246487 1.058707 2.153769 3.279195 8 H 1.087203 2.158904 3.276113 3.325687 2.275464 6 7 8 6 H 0.000000 7 H 2.501090 0.000000 8 H 4.381298 4.285232 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718720 -0.995473 0.000000 2 7 0 -1.161568 0.340285 -0.000000 3 7 0 0.000000 1.138159 -0.000000 4 6 0 1.132978 0.294568 0.000000 5 7 0 0.692886 -1.036391 0.000000 6 1 0 2.134229 0.719272 0.000000 7 1 0 0.111936 2.190932 -0.000000 8 1 0 -1.450932 -1.799139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4850182 8.8676603 4.5829779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 157.9512782245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.61D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.888092 0.000000 0.000000 0.459665 Ang= 54.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (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') (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") (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=105479604. 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) = -242.291489573 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0075 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 0.077609256 -0.000000000 0.087184363 2 7 0.013748448 -0.000000000 -0.022415868 3 7 0.014498891 -0.000000001 -0.056717684 4 6 -0.085696204 0.000000001 -0.009514179 5 7 0.008634263 0.000000000 0.040972612 6 1 -0.006571081 -0.000000000 -0.009693813 7 1 -0.032867554 0.000000000 -0.028380348 8 1 0.010643982 -0.000000000 -0.001435084 ------------------------------------------------------------------- Cartesian Forces: Max 0.087184363 RMS 0.034802300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085044310 RMS 0.029636493 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-02 DEPred=-1.76D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6818D-01 3.0000D-01 Trust test= 9.97D-01 RLast= 1.00D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.200 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04736346 RMS(Int)= 0.00072039 Iteration 2 RMS(Cart)= 0.00058120 RMS(Int)= 0.00014719 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00014719 ClnCor: largest displacement from symmetrization is 4.18D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65933 -0.06754 -0.06518 0.00000 -0.06496 2.59436 R2 2.66867 -0.04691 -0.04649 0.00000 -0.04629 2.62238 R3 2.05452 -0.00846 -0.01057 0.00000 -0.01057 2.04395 R4 2.66300 -0.05780 -0.05783 0.00000 -0.05790 2.60510 R5 2.66932 -0.04830 -0.04518 0.00000 -0.04543 2.62389 R6 2.00067 -0.03909 -0.04268 0.00000 -0.04268 1.95798 R7 2.64908 -0.08504 -0.08567 0.00000 -0.08577 2.56331 R8 2.05527 -0.00750 -0.00906 0.00000 -0.00906 2.04621 A1 1.91990 0.03965 0.06990 0.00000 0.07023 1.99014 A2 2.08255 -0.01303 -0.02368 0.00000 -0.02385 2.05871 A3 2.28073 -0.02663 -0.04622 0.00000 -0.04638 2.23434 A4 1.85254 -0.03734 -0.06483 0.00000 -0.06465 1.78789 A5 1.89969 0.01573 0.02948 0.00000 0.02918 1.92887 A6 2.27860 -0.02679 -0.05047 0.00000 -0.05032 2.22828 A7 2.10489 0.01106 0.02099 0.00000 0.02114 2.12604 A8 1.89148 0.00834 0.01304 0.00000 0.01272 1.90420 A9 2.10040 0.00507 0.01201 0.00000 0.01217 2.11257 A10 2.29131 -0.01341 -0.02505 0.00000 -0.02489 2.26641 A11 1.86116 -0.02639 -0.04759 0.00000 -0.04748 1.81368 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.085044 0.000002 NO RMS Force 0.029636 0.000001 NO Maximum Displacement 0.119257 0.000006 NO RMS Displacement 0.047424 0.000004 NO Predicted change in Energy=-2.501199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076852 -0.000000 0.073714 2 7 0 0.001358 0.000000 1.444515 3 7 0 1.329193 -0.000000 1.815023 4 6 0 2.147431 -0.000000 0.693227 5 7 0 1.373476 -0.000000 -0.420749 6 1 0 3.226008 -0.000000 0.788835 7 1 0 1.718673 -0.000000 2.775154 8 1 0 -0.849222 -0.000000 -0.485095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372879 0.000000 3 N 2.144881 1.378558 0.000000 4 C 2.161271 2.273778 1.388503 0.000000 5 N 1.387706 2.315582 2.236210 1.356447 0.000000 6 H 3.229331 3.290636 2.156610 1.082806 2.212457 7 H 3.161227 2.172503 1.036121 2.125619 3.214491 8 H 1.081610 2.108763 3.167970 3.219995 2.223629 6 7 8 6 H 0.000000 7 H 2.493496 0.000000 8 H 4.269707 4.150097 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692030 -0.933105 -0.000000 2 7 0 -1.162775 0.356545 -0.000000 3 7 0 -0.000000 1.097070 0.000000 4 6 0 1.109020 0.261598 0.000000 5 7 0 0.692340 -1.029265 0.000000 6 1 0 2.113218 0.666634 0.000000 7 1 0 0.093535 2.128960 0.000000 8 1 0 -1.415653 -1.737001 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6714569 9.5005146 4.7926118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.4910464787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.35D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.000000 0.000000 0.003922 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (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') (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") (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=105479604. 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) = -242.315592941 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0058 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 0.029618375 0.000000000 0.049145496 2 7 0.020444544 -0.000000000 -0.025513795 3 7 0.020509371 -0.000000000 -0.027399305 4 6 -0.051393366 0.000000000 0.000339980 5 7 -0.000158978 0.000000000 0.029604410 6 1 -0.003089130 -0.000000000 -0.006013345 7 1 -0.022346647 0.000000000 -0.015819961 8 1 0.006415831 -0.000000000 -0.004343480 ------------------------------------------------------------------- Cartesian Forces: Max 0.051393366 RMS 0.020316283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043115701 RMS 0.016148104 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01187 0.01253 0.01368 0.01368 0.01368 Eigenvalues --- 0.15431 0.16000 0.16037 0.22544 0.28497 Eigenvalues --- 0.34804 0.34867 0.36596 0.37132 0.38463 Eigenvalues --- 0.39233 0.41790 0.47375 RFO step: Lambda=-7.87501523D-03 EMin= 1.18707216D-02 Quartic linear search produced a step of 0.83249. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.04939619 RMS(Int)= 0.00125347 Iteration 2 RMS(Cart)= 0.00133265 RMS(Int)= 0.00008356 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00008354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008354 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59436 -0.04312 -0.05408 -0.05491 -0.10888 2.48548 R2 2.62238 -0.02849 -0.03853 -0.03241 -0.07081 2.55158 R3 2.04395 -0.00325 -0.00880 0.00251 -0.00629 2.03766 R4 2.60510 -0.02936 -0.04820 -0.01624 -0.06452 2.54057 R5 2.62389 -0.03435 -0.03782 -0.05313 -0.09110 2.53279 R6 1.95798 -0.02306 -0.03553 -0.02613 -0.06166 1.89632 R7 2.56331 -0.04301 -0.07140 -0.02337 -0.09479 2.46852 R8 2.04621 -0.00361 -0.00754 -0.00130 -0.00884 2.03737 A1 1.99014 0.01136 0.05847 -0.05330 0.00535 1.99549 A2 2.05871 0.00151 -0.01985 0.06699 0.04705 2.10575 A3 2.23434 -0.01287 -0.03861 -0.01369 -0.05239 2.18195 A4 1.78789 -0.00940 -0.05382 0.05622 0.00242 1.79031 A5 1.92887 0.00223 0.02429 -0.03624 -0.01215 1.91672 A6 2.22828 -0.01556 -0.04189 -0.03618 -0.07798 2.15030 A7 2.12604 0.01334 0.01760 0.07243 0.09013 2.21616 A8 1.90420 0.00385 0.01059 0.00241 0.01286 1.91706 A9 2.11257 0.00392 0.01013 0.01267 0.02288 2.13545 A10 2.26641 -0.00777 -0.02072 -0.01509 -0.03574 2.23068 A11 1.81368 -0.00804 -0.03953 0.03091 -0.00848 1.80520 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.043116 0.000002 NO RMS Force 0.016148 0.000001 NO Maximum Displacement 0.127047 0.000006 NO RMS Displacement 0.049686 0.000004 NO Predicted change in Energy=-1.207034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108225 -0.000000 0.121773 2 7 0 0.045972 0.000000 1.435559 3 7 0 1.342797 -0.000000 1.790092 4 6 0 2.113668 -0.000000 0.693667 5 7 0 1.363470 -0.000000 -0.375720 6 1 0 3.190546 -0.000000 0.745544 7 1 0 1.651443 0.000000 2.744939 8 1 0 -0.792351 -0.000000 -0.471229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.315261 0.000000 3 N 2.075441 1.344413 0.000000 4 C 2.085393 2.196764 1.340295 0.000000 5 N 1.350236 2.239762 2.165910 1.306287 0.000000 6 H 3.144804 3.219389 2.122560 1.078127 2.143698 7 H 3.043439 2.071717 1.003491 2.102705 3.133917 8 H 1.078281 2.082938 3.110053 3.130804 2.157936 6 7 8 6 H 0.000000 7 H 2.523176 0.000000 8 H 4.164614 4.039290 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667967 -0.898192 0.000000 2 7 0 -1.127296 0.334255 0.000000 3 7 0 0.000000 1.066820 0.000000 4 6 0 1.068115 0.257179 -0.000000 5 7 0 0.679154 -0.989856 -0.000000 6 1 0 2.078064 0.634489 -0.000000 7 1 0 0.003251 2.070306 -0.000000 8 1 0 -1.345219 -1.737251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3254638 10.1132044 5.1091160 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 166.6576615326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.08D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000000 -0.000000 -0.004118 Ang= -0.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (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") (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") (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=105479604. 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) = -242.325224848 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0032 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 -0.006325931 0.000000000 0.002293867 2 7 -0.010898996 0.000000000 0.011203809 3 7 0.005826043 -0.000000000 -0.001152610 4 6 0.009837347 -0.000000000 0.004211949 5 7 0.003807959 -0.000000000 -0.017526061 6 1 0.000877890 -0.000000000 -0.002351220 7 1 -0.004468662 0.000000000 0.005347814 8 1 0.001344350 -0.000000000 -0.002027548 ------------------------------------------------------------------- Cartesian Forces: Max 0.017526061 RMS 0.005851732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010523670 RMS 0.004323034 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.63D-03 DEPred=-1.21D-02 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.8284D-01 7.5668D-01 Trust test= 7.98D-01 RLast= 2.52D-01 DXMaxT set to 2.83D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.01265 0.01368 0.01368 0.01368 Eigenvalues --- 0.14525 0.16000 0.16033 0.22628 0.29256 Eigenvalues --- 0.34815 0.34898 0.36680 0.37327 0.38762 Eigenvalues --- 0.41590 0.42860 0.56698 RFO step: Lambda=-1.35409064D-03 EMin= 1.19411029D-02 Quartic linear search produced a step of -0.10508. Iteration 1 RMS(Cart)= 0.01611584 RMS(Int)= 0.00019809 Iteration 2 RMS(Cart)= 0.00021317 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000590 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48548 0.00803 0.01144 0.00133 0.01278 2.49826 R2 2.55158 0.01052 0.00744 0.01261 0.02006 2.57163 R3 2.03766 -0.00001 0.00066 -0.00107 -0.00041 2.03725 R4 2.54057 0.00664 0.00678 0.00442 0.01119 2.55176 R5 2.53279 0.00984 0.00957 0.00840 0.01797 2.55076 R6 1.89632 0.00371 0.00648 -0.00014 0.00634 1.90267 R7 2.46852 0.01013 0.00996 0.00821 0.01817 2.48669 R8 2.03737 0.00076 0.00093 0.00060 0.00153 2.03890 A1 1.99549 0.00404 -0.00056 0.01859 0.01804 2.01352 A2 2.10575 0.00046 -0.00494 0.01295 0.00801 2.11376 A3 2.18195 -0.00450 0.00551 -0.03154 -0.02604 2.15590 A4 1.79031 -0.00320 -0.00025 -0.01538 -0.01563 1.77468 A5 1.91672 0.00303 0.00128 0.01048 0.01174 1.92846 A6 2.15030 -0.00711 0.00819 -0.05150 -0.04330 2.10700 A7 2.21616 0.00408 -0.00947 0.04102 0.03156 2.24772 A8 1.91706 -0.00067 -0.00135 -0.00016 -0.00152 1.91554 A9 2.13545 0.00277 -0.00240 0.01921 0.01681 2.15226 A10 2.23068 -0.00210 0.00375 -0.01905 -0.01529 2.21539 A11 1.80520 -0.00321 0.00089 -0.01353 -0.01262 1.79258 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D7 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D12 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010524 0.000002 NO RMS Force 0.004323 0.000001 NO Maximum Displacement 0.050552 0.000006 NO RMS Displacement 0.016125 0.000004 NO Predicted change in Energy=-8.049939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108015 -0.000000 0.130676 2 7 0 0.039530 0.000000 1.450922 3 7 0 1.345959 -0.000000 1.792461 4 6 0 2.122942 -0.000000 0.688712 5 7 0 1.366212 -0.000000 -0.387836 6 1 0 3.201330 -0.000000 0.723134 7 1 0 1.624692 0.000000 2.759958 8 1 0 -0.784911 -0.000000 -0.473401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322021 0.000000 3 N 2.072205 1.350335 0.000000 4 C 2.090774 2.218461 1.349802 0.000000 5 N 1.360851 2.267403 2.180391 1.315901 0.000000 6 H 3.149541 3.244480 2.141463 1.078938 2.145207 7 H 3.035364 2.055800 1.006848 2.130332 3.158389 8 H 1.078066 2.093495 3.110424 3.131472 2.152824 6 7 8 6 H 0.000000 7 H 2.575741 0.000000 8 H 4.161949 4.032468 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670180 -0.892569 -0.000000 2 7 0 -1.139296 0.343421 0.000000 3 7 0 -0.000000 1.068271 0.000000 4 6 0 1.077408 0.255156 0.000000 5 7 0 0.686321 -1.001287 -0.000000 6 1 0 2.093558 0.617849 0.000000 7 1 0 -0.030627 2.074653 0.000000 8 1 0 -1.335480 -1.740862 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3235595 9.8857732 5.0499623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.7284774755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.10D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000558 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (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") (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") (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= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=105479604. 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) = -242.326022010 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0036 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 -0.004413601 0.000000000 -0.000231765 2 7 -0.000096110 -0.000000000 -0.002978635 3 7 0.006222853 -0.000000000 0.000036554 4 6 -0.000318743 0.000000000 0.003071405 5 7 -0.000643167 0.000000000 0.000163488 6 1 -0.000117151 -0.000000000 -0.000306484 7 1 -0.000830170 0.000000000 0.001045875 8 1 0.000196089 -0.000000000 -0.000800438 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222853 RMS 0.001822152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592469 RMS 0.001311573 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.97D-04 DEPred=-8.05D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 4.7568D-01 2.3971D-01 Trust test= 9.90D-01 RLast= 7.99D-02 DXMaxT set to 2.83D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.01271 0.01368 0.01368 0.01368 Eigenvalues --- 0.11277 0.16000 0.16036 0.22650 0.33045 Eigenvalues --- 0.34827 0.34971 0.36662 0.37379 0.38853 Eigenvalues --- 0.41442 0.51934 0.54734 RFO step: Lambda=-1.35380119D-04 EMin= 1.19682631D-02 Quartic linear search produced a step of -0.00337. Iteration 1 RMS(Cart)= 0.00411339 RMS(Int)= 0.00001959 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 7.52D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49826 -0.00081 -0.00004 -0.00237 -0.00242 2.49584 R2 2.57163 0.00048 -0.00007 0.00164 0.00157 2.57321 R3 2.03725 0.00029 0.00000 0.00027 0.00027 2.03752 R4 2.55176 0.00359 -0.00004 0.00735 0.00732 2.55908 R5 2.55076 -0.00234 -0.00006 -0.00486 -0.00492 2.54584 R6 1.90267 0.00078 -0.00002 0.00128 0.00126 1.90393 R7 2.48669 0.00231 -0.00006 0.00376 0.00370 2.49039 R8 2.03890 -0.00013 -0.00001 -0.00058 -0.00059 2.03831 A1 2.01352 -0.00276 -0.00006 -0.00567 -0.00573 2.00780 A2 2.11376 0.00217 -0.00003 0.00910 0.00908 2.12284 A3 2.15590 0.00059 0.00009 -0.00344 -0.00335 2.15255 A4 1.77468 0.00249 0.00005 0.00517 0.00522 1.77990 A5 1.92846 -0.00152 -0.00004 -0.00333 -0.00336 1.92510 A6 2.10700 -0.00027 0.00015 -0.00908 -0.00894 2.09807 A7 2.24772 0.00180 -0.00011 0.01241 0.01230 2.26002 A8 1.91554 -0.00004 0.00001 0.00026 0.00027 1.91580 A9 2.15226 0.00033 -0.00006 0.00399 0.00393 2.15619 A10 2.21539 -0.00029 0.00005 -0.00425 -0.00420 2.21119 A11 1.79258 0.00183 0.00004 0.00356 0.00360 1.79618 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003592 0.000002 NO RMS Force 0.001312 0.000001 NO Maximum Displacement 0.010268 0.000006 NO RMS Displacement 0.004106 0.000004 NO Predicted change in Energy=-6.774973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104508 -0.000000 0.130803 2 7 0 0.041582 0.000000 1.450046 3 7 0 1.351392 -0.000000 1.793952 4 6 0 2.124336 -0.000000 0.690547 5 7 0 1.364284 -0.000000 -0.386057 6 1 0 3.202607 -0.000000 0.718237 7 1 0 1.620618 0.000000 2.764830 8 1 0 -0.785558 -0.000000 -0.477734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320743 0.000000 3 N 2.078650 1.354206 0.000000 4 C 2.095952 2.216912 1.347199 0.000000 5 N 1.361683 2.262922 2.180048 1.317860 0.000000 6 H 3.153299 3.244630 2.141065 1.078627 2.144504 7 H 3.039191 2.054753 1.007514 2.134568 3.161296 8 H 1.078209 2.097736 3.118832 3.135659 2.151796 6 7 8 6 H 0.000000 7 H 2.586741 0.000000 8 H 4.163629 4.037809 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670340 -0.897066 0.000000 2 7 0 -1.138844 0.337789 -0.000000 3 7 0 -0.000000 1.070529 -0.000000 4 6 0 1.076733 0.260843 -0.000000 5 7 0 0.687579 -0.998249 0.000000 6 1 0 2.093385 0.621197 -0.000000 7 1 0 -0.044775 2.077048 -0.000000 8 1 0 -1.328110 -1.751392 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2719686 9.9164703 5.0455447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6471432032 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001629 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326095263 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0037 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 -0.000299651 0.000000000 0.000367481 2 7 -0.000359421 -0.000000000 -0.000442706 3 7 0.000993489 -0.000000000 0.000028911 4 6 -0.000817460 0.000000000 -0.000148423 5 7 0.000584582 -0.000000000 0.000252256 6 1 0.000056783 -0.000000000 -0.000069242 7 1 -0.000132750 0.000000000 0.000107134 8 1 -0.000025571 -0.000000000 -0.000095411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993489 RMS 0.000334189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504023 RMS 0.000167246 Search for a local minimum. Step number 6 out of a maximum of 50 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 4 5 6 DE= -7.33D-05 DEPred=-6.77D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 4.7568D-01 6.9975D-02 Trust test= 1.08D+00 RLast= 2.33D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.01272 0.01368 0.01368 0.01368 Eigenvalues --- 0.10539 0.16000 0.16035 0.22654 0.33089 Eigenvalues --- 0.34844 0.34989 0.36619 0.37348 0.38497 Eigenvalues --- 0.40421 0.50969 0.56750 RFO step: Lambda=-2.20103929D-06 EMin= 1.19647320D-02 Quartic linear search produced a step of 0.09200. Iteration 1 RMS(Cart)= 0.00067540 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 4.46D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49584 -0.00025 -0.00022 -0.00043 -0.00065 2.49519 R2 2.57321 0.00021 0.00014 0.00059 0.00073 2.57394 R3 2.03752 0.00007 0.00002 0.00019 0.00022 2.03774 R4 2.55908 0.00050 0.00067 0.00088 0.00155 2.56063 R5 2.54584 -0.00027 -0.00045 -0.00028 -0.00073 2.54511 R6 1.90393 0.00007 0.00012 0.00009 0.00021 1.90414 R7 2.49039 -0.00044 0.00034 -0.00143 -0.00109 2.48930 R8 2.03831 0.00006 -0.00005 0.00022 0.00016 2.03847 A1 2.00780 -0.00011 -0.00053 0.00030 -0.00023 2.00757 A2 2.12284 0.00012 0.00084 0.00014 0.00098 2.12381 A3 2.15255 -0.00001 -0.00031 -0.00044 -0.00075 2.15180 A4 1.77990 0.00002 0.00048 -0.00029 0.00019 1.78009 A5 1.92510 -0.00020 -0.00031 -0.00054 -0.00085 1.92425 A6 2.09807 -0.00005 -0.00082 -0.00061 -0.00143 2.09663 A7 2.26002 0.00025 0.00113 0.00115 0.00228 2.26231 A8 1.91580 0.00023 0.00002 0.00096 0.00099 1.91679 A9 2.15619 -0.00004 0.00036 -0.00002 0.00034 2.15653 A10 2.21119 -0.00019 -0.00039 -0.00095 -0.00133 2.20986 A11 1.79618 0.00006 0.00033 -0.00043 -0.00010 1.79608 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000504 0.000002 NO RMS Force 0.000167 0.000001 NO Maximum Displacement 0.002219 0.000006 NO RMS Displacement 0.000675 0.000004 NO Predicted change in Energy=-1.614967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104357 -0.000000 0.131111 2 7 0 0.041579 0.000000 1.450016 3 7 0 1.352155 -0.000000 1.794244 4 6 0 2.124033 -0.000000 0.690565 5 7 0 1.364557 -0.000000 -0.385737 6 1 0 3.202421 -0.000000 0.717062 7 1 0 1.619934 0.000000 2.765636 8 1 0 -0.785268 -0.000000 -0.478273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320398 0.000000 3 N 2.079185 1.355028 0.000000 4 C 2.095729 2.216615 1.346813 0.000000 5 N 1.362070 2.262799 2.180016 1.317281 0.000000 6 H 3.152989 3.244710 2.140983 1.078713 2.143341 7 H 3.039358 2.054765 1.007625 2.135424 3.161704 8 H 1.078323 2.098088 3.119761 3.135317 2.151815 6 7 8 6 H 0.000000 7 H 2.588613 0.000000 8 H 4.162990 4.038309 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670157 -0.897348 -0.000000 2 7 0 -1.139078 0.336979 -0.000000 3 7 0 0.000000 1.070874 0.000000 4 6 0 1.076240 0.261175 0.000000 5 7 0 0.688214 -0.997660 0.000000 6 1 0 2.093179 0.620977 0.000000 7 1 0 -0.046850 2.077409 -0.000000 8 1 0 -1.326787 -1.752695 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2706996 9.9176318 5.0455392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6463853888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000240 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326096957 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0037 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 -0.000070679 0.000000000 0.000100833 2 7 -0.000126516 0.000000000 -0.000142272 3 7 0.000098452 0.000000000 0.000134224 4 6 -0.000013737 -0.000000000 -0.000062746 5 7 0.000090614 -0.000000000 -0.000015482 6 1 0.000021987 -0.000000000 0.000021419 7 1 0.000008031 -0.000000000 -0.000062452 8 1 -0.000008153 0.000000000 0.000026475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142272 RMS 0.000063695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121631 RMS 0.000036679 Search for a local minimum. Step number 7 out of a maximum of 50 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 5 6 7 DE= -1.69D-06 DEPred=-1.61D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-03 DXNew= 4.7568D-01 1.2618D-02 Trust test= 1.05D+00 RLast= 4.21D-03 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01197 0.01273 0.01368 0.01368 0.01368 Eigenvalues --- 0.11283 0.15998 0.16043 0.22218 0.33048 Eigenvalues --- 0.33529 0.35020 0.35061 0.36881 0.38151 Eigenvalues --- 0.39915 0.51849 0.56617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.25979537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01575 -0.01575 Iteration 1 RMS(Cart)= 0.00010926 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49519 -0.00009 -0.00001 -0.00025 -0.00026 2.49493 R2 2.57394 0.00010 0.00001 0.00025 0.00026 2.57420 R3 2.03774 -0.00001 0.00000 -0.00002 -0.00002 2.03772 R4 2.56063 0.00012 0.00002 0.00034 0.00036 2.56099 R5 2.54511 0.00002 -0.00001 0.00005 0.00004 2.54515 R6 1.90414 -0.00006 0.00000 -0.00016 -0.00015 1.90398 R7 2.48930 -0.00001 -0.00002 -0.00005 -0.00007 2.48923 R8 2.03847 0.00002 0.00000 0.00007 0.00007 2.03854 A1 2.00757 0.00001 -0.00000 0.00004 0.00004 2.00761 A2 2.12381 -0.00003 0.00002 -0.00019 -0.00017 2.12364 A3 2.15180 0.00002 -0.00001 0.00014 0.00013 2.15193 A4 1.78009 0.00000 0.00000 0.00000 0.00000 1.78009 A5 1.92425 -0.00002 -0.00001 -0.00006 -0.00008 1.92417 A6 2.09663 0.00003 -0.00002 0.00016 0.00014 2.09677 A7 2.26231 -0.00002 0.00004 -0.00009 -0.00006 2.26225 A8 1.91679 -0.00000 0.00002 0.00002 0.00004 1.91683 A9 2.15653 -0.00002 0.00001 -0.00014 -0.00014 2.15640 A10 2.20986 0.00002 -0.00002 0.00012 0.00010 2.20996 A11 1.79608 0.00000 -0.00000 -0.00000 -0.00000 1.79608 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D8 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-6.298975D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104306 -0.000000 0.131118 2 7 0 0.041447 0.000000 1.449883 3 7 0 1.352184 -0.000000 1.794253 4 6 0 2.124067 -0.000000 0.690550 5 7 0 1.364647 -0.000000 -0.385746 6 1 0 3.202489 -0.000000 0.717187 7 1 0 1.620005 0.000000 2.765549 8 1 0 -0.785375 -0.000000 -0.478168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320262 0.000000 3 N 2.079235 1.355220 0.000000 4 C 2.095805 2.216730 1.346834 0.000000 5 N 1.362207 2.262828 2.180035 1.317244 0.000000 6 H 3.153128 3.244847 2.140958 1.078751 2.143392 7 H 3.039337 2.054951 1.007544 2.135345 3.161624 8 H 1.078314 2.097859 3.119784 3.135403 2.152007 6 7 8 6 H 0.000000 7 H 2.588445 0.000000 8 H 4.163164 4.038261 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670192 -0.897348 0.000000 2 7 0 -1.139172 0.336811 -0.000000 3 7 0 0.000000 1.070915 -0.000000 4 6 0 1.076268 0.261218 -0.000000 5 7 0 0.688321 -0.997603 0.000000 6 1 0 2.093190 0.621184 -0.000000 7 1 0 -0.046802 2.077371 -0.000000 8 1 0 -1.326887 -1.752633 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2697912 9.9175363 5.0452952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6426635253 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000024 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326097023 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0037 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 0.000010458 0.000000000 0.000014103 2 7 -0.000003303 -0.000000000 -0.000005586 3 7 -0.000005639 0.000000000 0.000021364 4 6 -0.000026631 0.000000000 -0.000025137 5 7 0.000017796 -0.000000000 -0.000023503 6 1 -0.000002397 0.000000000 0.000008202 7 1 0.000010102 -0.000000000 0.000009119 8 1 -0.000000387 0.000000000 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026631 RMS 0.000011742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021887 RMS 0.000008796 Search for a local minimum. Step number 8 out of a maximum of 50 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 5 6 7 8 DE= -6.57D-08 DEPred=-6.30D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.37D-04 DXMaxT set to 2.83D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01197 0.01273 0.01368 0.01368 0.01368 Eigenvalues --- 0.10900 0.15475 0.16149 0.18944 0.32942 Eigenvalues --- 0.34912 0.35032 0.36827 0.36874 0.38956 Eigenvalues --- 0.42621 0.52112 0.56720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-8.96136507D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.18390 -0.18390 0.00000 Iteration 1 RMS(Cart)= 0.00004735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49493 0.00000 -0.00005 0.00004 -0.00001 2.49492 R2 2.57420 0.00001 0.00005 -0.00002 0.00003 2.57423 R3 2.03772 -0.00000 -0.00000 0.00000 -0.00000 2.03772 R4 2.56099 -0.00000 0.00007 -0.00004 0.00002 2.56102 R5 2.54515 0.00001 0.00001 0.00002 0.00003 2.54518 R6 1.90398 0.00001 -0.00003 0.00005 0.00002 1.90400 R7 2.48923 -0.00001 -0.00001 -0.00000 -0.00002 2.48921 R8 2.03854 -0.00000 0.00001 -0.00001 -0.00000 2.03854 A1 2.00761 0.00001 0.00001 0.00004 0.00005 2.00766 A2 2.12364 -0.00001 -0.00003 -0.00002 -0.00005 2.12359 A3 2.15193 -0.00001 0.00002 -0.00002 -0.00000 2.15193 A4 1.78009 -0.00000 0.00000 0.00001 0.00001 1.78010 A5 1.92417 -0.00001 -0.00001 -0.00006 -0.00008 1.92409 A6 2.09677 0.00001 0.00002 0.00008 0.00011 2.09687 A7 2.26225 -0.00000 -0.00001 -0.00002 -0.00003 2.26222 A8 1.91683 0.00002 0.00001 0.00009 0.00010 1.91693 A9 2.15640 -0.00002 -0.00002 -0.00010 -0.00012 2.15627 A10 2.20996 -0.00000 0.00002 0.00001 0.00002 2.20998 A11 1.79608 -0.00002 -0.00000 -0.00009 -0.00009 1.79599 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.403567D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104324 -0.000000 0.131105 2 7 0 0.041441 0.000000 1.449863 3 7 0 1.352180 -0.000000 1.794277 4 6 0 2.124020 -0.000000 0.690526 5 7 0 1.364665 -0.000000 -0.385805 6 1 0 3.202441 -0.000000 0.717246 7 1 0 1.620075 0.000000 2.765565 8 1 0 -0.785375 -0.000000 -0.478153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320256 0.000000 3 N 2.079251 1.355233 0.000000 4 C 2.095740 2.216693 1.346850 0.000000 5 N 1.362224 2.262874 2.180118 1.317236 0.000000 6 H 3.153076 3.244787 2.140902 1.078751 2.143395 7 H 3.039388 2.055032 1.007556 2.135357 3.161704 8 H 1.078313 2.097825 3.119788 3.135346 2.152022 6 7 8 6 H 0.000000 7 H 2.588337 0.000000 8 H 4.163130 4.038304 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670184 -0.897332 -0.000000 2 7 0 -1.139169 0.336819 -0.000000 3 7 0 -0.000000 1.070951 -0.000000 4 6 0 1.076233 0.261181 0.000000 5 7 0 0.688342 -0.997648 0.000000 6 1 0 2.093131 0.621213 0.000000 7 1 0 -0.046716 2.077423 -0.000000 8 1 0 -1.326916 -1.752588 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2699109 9.9172258 5.0452438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6418989421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326097027 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0037 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 -0.000003450 0.000000000 0.000005671 2 7 -0.000001934 0.000000000 0.000004509 3 7 -0.000007239 -0.000000000 -0.000017371 4 6 0.000011606 -0.000000000 -0.000002119 5 7 0.000000739 0.000000000 0.000010667 6 1 0.000000418 0.000000000 0.000000738 7 1 0.000000091 -0.000000000 -0.000000936 8 1 -0.000000232 -0.000000000 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017371 RMS 0.000005318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011192 RMS 0.000004031 Search for a local minimum. Step number 9 out of a maximum of 50 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 5 6 7 8 9 DE= -3.86D-09 DEPred=-5.40D-09 R= 7.15D-01 Trust test= 7.15D-01 RLast= 2.45D-04 DXMaxT set to 2.83D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01197 0.01273 0.01368 0.01368 0.01368 Eigenvalues --- 0.10650 0.15090 0.16129 0.23714 0.32974 Eigenvalues --- 0.34930 0.35007 0.36612 0.37739 0.38836 Eigenvalues --- 0.44922 0.51457 0.56854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.23406618D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19652012D-02 Quartic linear search produced a step of -0.22471. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.92D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49492 -0.00000 0.00000 -0.00001 -0.00000 2.49492 R2 2.57423 0.00000 -0.00001 0.00001 0.00001 2.57424 R3 2.03772 0.00000 0.00000 0.00000 0.00000 2.03772 R4 2.56102 -0.00000 -0.00001 -0.00000 -0.00001 2.56101 R5 2.54518 -0.00000 -0.00001 0.00000 -0.00000 2.54517 R6 1.90400 -0.00000 -0.00001 0.00001 0.00000 1.90401 R7 2.48921 -0.00001 0.00000 -0.00001 -0.00001 2.48921 R8 2.03854 0.00000 0.00000 -0.00000 -0.00000 2.03854 A1 2.00766 -0.00000 -0.00001 0.00001 -0.00000 2.00765 A2 2.12359 0.00000 0.00001 -0.00000 0.00001 2.12360 A3 2.15193 -0.00000 0.00000 -0.00001 -0.00001 2.15193 A4 1.78010 -0.00001 -0.00000 -0.00001 -0.00002 1.78009 A5 1.92409 0.00001 0.00002 0.00001 0.00003 1.92412 A6 2.09687 -0.00001 -0.00002 0.00001 -0.00001 2.09686 A7 2.26222 -0.00001 0.00001 -0.00003 -0.00002 2.26220 A8 1.91693 -0.00001 -0.00002 -0.00001 -0.00003 1.91690 A9 2.15627 0.00000 0.00003 -0.00002 0.00001 2.15628 A10 2.20998 0.00001 -0.00001 0.00003 0.00002 2.21000 A11 1.79599 0.00001 0.00002 -0.00000 0.00002 1.79601 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.863159D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104318 -0.000000 0.131113 2 7 0 0.041434 0.000000 1.449869 3 7 0 1.352174 -0.000000 1.794261 4 6 0 2.124031 -0.000000 0.690524 5 7 0 1.364663 -0.000000 -0.385793 6 1 0 3.202451 -0.000000 0.717255 7 1 0 1.620074 0.000000 2.765549 8 1 0 -0.785377 -0.000000 -0.478154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320254 0.000000 3 N 2.079232 1.355229 0.000000 4 C 2.095754 2.216713 1.346848 0.000000 5 N 1.362227 2.262871 2.180089 1.317231 0.000000 6 H 3.153093 3.244803 2.140903 1.078751 2.143404 7 H 3.039370 2.055023 1.007557 2.135346 3.161675 8 H 1.078315 2.097829 3.119775 3.135357 2.152023 6 7 8 6 H 0.000000 7 H 2.588325 0.000000 8 H 4.163145 4.038292 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670189 -0.897328 0.000000 2 7 0 -1.139176 0.336820 0.000000 3 7 0 -0.000000 1.070933 -0.000000 4 6 0 1.076246 0.261184 -0.000000 5 7 0 0.688340 -0.997636 -0.000000 6 1 0 2.093139 0.621228 -0.000000 7 1 0 -0.046713 2.077407 -0.000000 8 1 0 -1.326912 -1.752592 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2699387 9.9172673 5.0452612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6421657583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326097027 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0037 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 -0.000001477 0.000000000 -0.000000398 2 7 0.000002607 -0.000000000 0.000000991 3 7 -0.000000261 0.000000000 0.000002636 4 6 0.000000523 -0.000000000 -0.000000177 5 7 -0.000001574 0.000000000 -0.000001009 6 1 0.000000080 -0.000000000 0.000000052 7 1 -0.000000427 -0.000000000 -0.000001653 8 1 0.000000529 -0.000000000 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002636 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001712 RMS 0.000000646 Search for a local minimum. Step number 10 out of a maximum of 50 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 5 6 7 8 9 10 DE= -6.49D-10 DEPred=-6.86D-10 R= 9.46D-01 Trust test= 9.46D-01 RLast= 6.37D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01197 0.01273 0.01368 0.01368 0.01368 Eigenvalues --- 0.10736 0.14520 0.15882 0.23495 0.33749 Eigenvalues --- 0.34927 0.35109 0.36782 0.38579 0.41147 Eigenvalues --- 0.46387 0.51302 0.58885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-3.47544527D-11. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19651842D-02 Quartic linear search produced a step of -0.03279. Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49492 0.00000 0.00000 0.00000 0.00000 2.49492 R2 2.57424 -0.00000 -0.00000 -0.00000 -0.00000 2.57423 R3 2.03772 -0.00000 -0.00000 -0.00000 -0.00000 2.03772 R4 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R5 2.54517 0.00000 0.00000 0.00000 0.00000 2.54517 R6 1.90401 -0.00000 -0.00000 -0.00000 -0.00000 1.90400 R7 2.48921 0.00000 0.00000 0.00000 0.00000 2.48921 R8 2.03854 0.00000 0.00000 0.00000 0.00000 2.03854 A1 2.00765 -0.00000 0.00000 -0.00000 -0.00000 2.00765 A2 2.12360 0.00000 -0.00000 0.00001 0.00001 2.12361 A3 2.15193 -0.00000 0.00000 -0.00001 -0.00001 2.15192 A4 1.78009 0.00000 0.00000 0.00000 0.00000 1.78009 A5 1.92412 -0.00000 -0.00000 0.00000 -0.00000 1.92412 A6 2.09686 0.00000 0.00000 -0.00000 -0.00000 2.09686 A7 2.26220 0.00000 0.00000 0.00000 0.00000 2.26220 A8 1.91690 0.00000 0.00000 -0.00000 -0.00000 1.91690 A9 2.15628 -0.00000 -0.00000 -0.00000 -0.00000 2.15628 A10 2.21000 0.00000 -0.00000 0.00000 0.00000 2.21000 A11 1.79601 -0.00000 -0.00000 0.00000 0.00000 1.79601 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.993867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104316 -0.000000 0.131114 2 7 0 0.041437 0.000000 1.449871 3 7 0 1.352175 -0.000000 1.794262 4 6 0 2.124031 -0.000000 0.690524 5 7 0 1.364661 -0.000000 -0.385793 6 1 0 3.202451 -0.000000 0.717255 7 1 0 1.620073 0.000000 2.765548 8 1 0 -0.785375 -0.000000 -0.478157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320255 0.000000 3 N 2.079233 1.355227 0.000000 4 C 2.095755 2.216711 1.346848 0.000000 5 N 1.362226 2.262870 2.180090 1.317232 0.000000 6 H 3.153094 3.244802 2.140903 1.078751 2.143406 7 H 3.039368 2.055018 1.007555 2.135346 3.161675 8 H 1.078314 2.097834 3.119777 3.135356 2.152018 6 7 8 6 H 0.000000 7 H 2.588325 0.000000 8 H 4.163144 4.038292 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670190 -0.897328 0.000000 2 7 0 -1.139174 0.336822 0.000000 3 7 0 0.000000 1.070934 -0.000000 4 6 0 1.076246 0.261184 -0.000000 5 7 0 0.688338 -0.997637 0.000000 6 1 0 2.093139 0.621228 -0.000000 7 1 0 -0.046715 2.077405 -0.000000 8 1 0 -1.326909 -1.752596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2699361 9.9172705 5.0452614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6421738877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326097027 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0037 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 -0.000000535 0.000000000 0.000000456 2 7 0.000000373 -0.000000000 -0.000000074 3 7 -0.000000109 -0.000000000 -0.000000156 4 6 0.000000045 -0.000000000 -0.000000771 5 7 -0.000000115 0.000000000 0.000000026 6 1 -0.000000067 -0.000000000 -0.000000139 7 1 0.000000430 -0.000000000 0.000000497 8 1 -0.000000023 0.000000000 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000771 RMS 0.000000271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000148 Search for a local minimum. Step number 11 out of a maximum of 50 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 5 6 7 8 9 10 11 DE= -1.28D-11 DEPred=-1.99D-11 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.26D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01197 0.01273 0.01368 0.01368 0.01368 Eigenvalues --- 0.10734 0.11983 0.15803 0.23506 0.32801 Eigenvalues --- 0.34927 0.35142 0.37426 0.38619 0.45681 Eigenvalues --- 0.47577 0.51843 0.58541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.07169038D-12. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19651837D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49492 -0.00000 0.00000 -0.00000 -0.00000 2.49492 R2 2.57423 0.00000 0.00000 0.00000 0.00000 2.57423 R3 2.03772 -0.00000 0.00000 -0.00000 -0.00000 2.03772 R4 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R5 2.54517 0.00000 0.00000 0.00000 0.00000 2.54518 R6 1.90400 0.00000 0.00000 0.00000 0.00000 1.90400 R7 2.48921 -0.00000 0.00000 -0.00000 -0.00000 2.48921 R8 2.03854 -0.00000 0.00000 -0.00000 -0.00000 2.03854 A1 2.00765 -0.00000 0.00000 -0.00000 -0.00000 2.00765 A2 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A3 2.15192 -0.00000 0.00000 -0.00000 -0.00000 2.15192 A4 1.78009 0.00000 0.00000 0.00000 0.00000 1.78009 A5 1.92412 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A6 2.09686 0.00000 0.00000 -0.00000 -0.00000 2.09686 A7 2.26220 0.00000 0.00000 0.00000 0.00000 2.26220 A8 1.91690 0.00000 0.00000 -0.00000 -0.00000 1.91690 A9 2.15628 -0.00000 0.00000 -0.00000 -0.00000 2.15628 A10 2.21000 0.00000 0.00000 0.00000 0.00000 2.21001 A11 1.79601 0.00000 0.00000 0.00000 0.00000 1.79601 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.240226D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3622 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3552 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0076 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3172 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0788 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.0299 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.674 -DE/DX = 0.0 ! ! A3 A(5,1,8) 123.2961 -DE/DX = 0.0 ! ! A4 A(1,2,3) 101.9916 -DE/DX = 0.0 ! ! A5 A(2,3,4) 110.2441 -DE/DX = 0.0 ! ! A6 A(2,3,7) 120.1413 -DE/DX = 0.0 ! ! A7 A(4,3,7) 129.6147 -DE/DX = 0.0 ! ! A8 A(3,4,5) 109.8305 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.5456 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.6239 -DE/DX = 0.0 ! ! A11 A(1,5,4) 102.9039 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,5,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D12 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104316 -0.000000 0.131114 2 7 0 0.041437 0.000000 1.449871 3 7 0 1.352175 -0.000000 1.794262 4 6 0 2.124031 -0.000000 0.690524 5 7 0 1.364661 -0.000000 -0.385793 6 1 0 3.202451 -0.000000 0.717255 7 1 0 1.620073 0.000000 2.765548 8 1 0 -0.785375 -0.000000 -0.478157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320255 0.000000 3 N 2.079233 1.355227 0.000000 4 C 2.095755 2.216711 1.346848 0.000000 5 N 1.362226 2.262870 2.180090 1.317232 0.000000 6 H 3.153094 3.244802 2.140903 1.078751 2.143406 7 H 3.039368 2.055018 1.007555 2.135346 3.161675 8 H 1.078314 2.097834 3.119777 3.135356 2.152018 6 7 8 6 H 0.000000 7 H 2.588325 0.000000 8 H 4.163144 4.038292 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670190 -0.897328 0.000000 2 7 0 -1.139174 0.336822 0.000000 3 7 0 -0.000000 1.070934 -0.000000 4 6 0 1.076246 0.261184 -0.000000 5 7 0 0.688338 -0.997637 0.000000 6 1 0 2.093139 0.621228 -0.000000 7 1 0 -0.046715 2.077405 -0.000000 8 1 0 -1.326909 -1.752596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2699361 9.9172705 5.0452614 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63344 Alpha occ. eigenvalues -- -0.58259 -0.48283 -0.47611 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01447 -0.00695 0.02400 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20526 0.21495 Alpha virt. eigenvalues -- 0.22148 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49162 0.51833 0.53690 0.54607 0.55419 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61633 0.67167 0.70948 Alpha virt. eigenvalues -- 0.74923 0.75129 0.75586 0.77648 0.79200 Alpha virt. eigenvalues -- 0.80609 0.82487 0.84139 0.84910 0.86492 Alpha virt. eigenvalues -- 0.88819 0.89801 0.94707 0.99053 1.02324 Alpha virt. eigenvalues -- 1.04933 1.07087 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29664 1.31444 1.32311 1.34783 1.42313 Alpha virt. eigenvalues -- 1.43312 1.46725 1.50135 1.54225 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74503 1.76909 1.77190 1.82337 Alpha virt. eigenvalues -- 1.84932 1.88858 1.94966 1.98564 2.05355 Alpha virt. eigenvalues -- 2.06229 2.29594 2.36046 2.43993 2.49764 Alpha virt. eigenvalues -- 2.68476 2.70965 2.79022 2.79952 2.81090 Alpha virt. eigenvalues -- 2.84405 3.08889 3.20394 3.26409 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36681 3.39854 3.40583 Alpha virt. eigenvalues -- 3.48463 3.51431 3.54684 3.65358 3.74461 Alpha virt. eigenvalues -- 3.89348 3.93030 3.93209 3.95628 4.04219 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85640 4.85880 4.89229 Alpha virt. eigenvalues -- 4.90365 4.98889 4.99365 5.01272 5.01288 Alpha virt. eigenvalues -- 5.05477 5.05759 5.16417 5.18507 5.28515 Alpha virt. eigenvalues -- 5.35200 5.43193 5.53637 5.58624 5.83238 Alpha virt. eigenvalues -- 23.98216 24.05383 35.51534 35.54462 35.63293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.444516 -0.131532 -0.118968 0.377557 0.015239 2 N 0.444516 6.698104 0.281553 -0.081186 0.017155 0.006470 3 N -0.131532 0.281553 6.346410 0.300659 -0.012323 -0.055546 4 C -0.118968 -0.081186 0.300659 4.981516 0.397627 0.428967 5 N 0.377557 0.017155 -0.012323 0.397627 6.684798 -0.046633 6 H 0.015239 0.006470 -0.055546 0.428967 -0.046633 0.528546 7 H 0.021625 -0.049900 0.374853 -0.043077 0.000504 0.000852 8 H 0.437262 -0.064987 0.016195 0.013468 -0.054334 -0.000044 7 8 1 C 0.021625 0.437262 2 N -0.049900 -0.064987 3 N 0.374853 0.016195 4 C -0.043077 0.013468 5 N 0.000504 -0.054334 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544650 Mulliken charges: 1 1 C 0.122708 2 N -0.251724 3 N -0.120270 4 C 0.120994 5 N -0.364352 6 H 0.122149 7 H 0.262704 8 H 0.107790 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230499 2 N -0.251724 3 N 0.142434 4 C 0.243143 5 N -0.364352 Electronic spatial extent (au): = 266.7816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6602 Z= 0.0000 Tot= 2.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6626 ZZ= -30.4054 XY= 5.8341 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6543 YY= 3.6986 ZZ= -2.0442 XY= 5.8341 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6766 YYY= 17.4043 ZZZ= 0.0000 XYY= -6.0393 XXY= 1.0051 XXZ= 0.0000 XZZ= 0.0013 YZZ= 1.1313 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4852 YYYY= -130.3953 ZZZZ= -31.9253 XXXY= 13.4232 XXXZ= -0.0000 YYYX= 9.5568 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6950 XXZZ= -35.8369 YYZZ= -33.9975 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3535 N-N= 1.656421738877D+02 E-N=-8.965091803850D+02 KE= 2.414358151800D+02 Symmetry A' KE= 2.325114149794D+02 Symmetry A" KE= 8.924400200593D+00 B after Tr= -0.008468 -0.000000 -0.052945 Rot= 0.999985 0.000000 0.005548 -0.000000 Ang= 0.64 deg. Final structure in terms of initial Z-matrix: C N,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,1,B4,2,A3,3,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,4,A5,5,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.320255 B2=1.35522661 B3=1.34684824 B4=1.36222628 B5=1.07875111 B6=1.00755471 B7=1.07831435 A1=101.99162484 A2=110.2440562 A3=115.02993594 A4=123.54559879 A5=129.61468356 A6=121.67396019 D1=0. D2=0. D3=180. D4=180. D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C2H3N3\BESSELMAN\04-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,Very Tight) Geom=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,readanh arm)\\C2H3N3 124-triazole Cs\\0,1\C,0.1043164362,-0.0000000047,0.13111 42684\N,0.0414369193,0.0000000047,1.4498710422\N,1.3521749482,-0.00000 00037,1.7942617942\C,2.1240314409,-0.0000000174,0.6905237214\N,1.36466 06326,-0.0000000185,-0.3857928393\H,3.2024513001,-0.0000000261,0.71725 5073\H,1.6200727348,0.0000000007,2.7655481952\H,-0.7853748071,-0.00000 00016,-0.478156882\\Version=ES64L-G16RevC.01\State=1-A'\HF=-242.326097 \RMSD=8.047e-09\RMSF=2.714e-07\Dipole=0.7330443,0.,0.8616692\Quadrupol e=1.7122098,-1.5198219,-0.1923879,0.,4.6761911,0.\PG=CS [SG(C2H3N3)]\\ @ The archive entry for this job was punched. TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 10 minutes 50.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 4 13:47:00 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,22=2,38=6,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2,72=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,72=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,22=2,38=5,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1,72=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,72=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" ---------------------- C2H3N3 124-triazole Cs ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1043164362,-0.0000000047,0.1311142684 N,0,0.0414369193,0.0000000047,1.4498710422 N,0,1.3521749482,-0.0000000037,1.7942617942 C,0,2.1240314409,-0.0000000174,0.6905237214 N,0,1.3646606326,-0.0000000185,-0.3857928393 H,0,3.2024513001,-0.0000000261,0.717255073 H,0,1.6200727348,0.0000000007,2.7655481952 H,0,-0.7853748071,-0.0000000016,-0.478156882 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3622 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3552 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0076 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3172 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0788 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 115.0299 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.674 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 123.2961 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 101.9916 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 110.2441 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 120.1413 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 129.6147 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 109.8305 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 123.5456 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.6239 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 102.9039 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,1) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.104316 -0.000000 0.131114 2 7 0 0.041437 0.000000 1.449871 3 7 0 1.352175 -0.000000 1.794262 4 6 0 2.124031 -0.000000 0.690524 5 7 0 1.364661 -0.000000 -0.385793 6 1 0 3.202451 -0.000000 0.717255 7 1 0 1.620073 0.000000 2.765548 8 1 0 -0.785375 -0.000000 -0.478157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320255 0.000000 3 N 2.079233 1.355227 0.000000 4 C 2.095755 2.216711 1.346848 0.000000 5 N 1.362226 2.262870 2.180090 1.317232 0.000000 6 H 3.153094 3.244802 2.140903 1.078751 2.143406 7 H 3.039368 2.055018 1.007555 2.135346 3.161675 8 H 1.078314 2.097834 3.119777 3.135356 2.152018 6 7 8 6 H 0.000000 7 H 2.588325 0.000000 8 H 4.163144 4.038292 0.000000 Stoichiometry C2H3N3 Framework group CS[SG(C2H3N3)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670190 -0.897328 0.000000 2 7 0 -1.139174 0.336822 -0.000000 3 7 0 0.000000 1.070934 -0.000000 4 6 0 1.076246 0.261184 -0.000000 5 7 0 0.688338 -0.997637 0.000000 6 1 0 2.093139 0.621228 -0.000000 7 1 0 -0.046715 2.077405 -0.000000 8 1 0 -1.326909 -1.752596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2699361 9.9172705 5.0452614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 120 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6421738877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 110 43 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 110 43 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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=105479604. 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) = -242.326097027 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34810546D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=105484585. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.48D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.83D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.73D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (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") (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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63344 Alpha occ. eigenvalues -- -0.58259 -0.48283 -0.47611 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01447 -0.00695 0.02400 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20526 0.21495 Alpha virt. eigenvalues -- 0.22148 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49162 0.51833 0.53690 0.54607 0.55419 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61633 0.67167 0.70948 Alpha virt. eigenvalues -- 0.74923 0.75129 0.75586 0.77648 0.79200 Alpha virt. eigenvalues -- 0.80609 0.82487 0.84139 0.84910 0.86492 Alpha virt. eigenvalues -- 0.88819 0.89801 0.94707 0.99053 1.02324 Alpha virt. eigenvalues -- 1.04933 1.07087 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29664 1.31444 1.32311 1.34783 1.42313 Alpha virt. eigenvalues -- 1.43312 1.46725 1.50135 1.54225 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74503 1.76909 1.77190 1.82337 Alpha virt. eigenvalues -- 1.84932 1.88858 1.94966 1.98564 2.05355 Alpha virt. eigenvalues -- 2.06229 2.29594 2.36046 2.43993 2.49764 Alpha virt. eigenvalues -- 2.68476 2.70965 2.79022 2.79952 2.81090 Alpha virt. eigenvalues -- 2.84405 3.08889 3.20394 3.26409 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36681 3.39854 3.40583 Alpha virt. eigenvalues -- 3.48463 3.51431 3.54684 3.65358 3.74461 Alpha virt. eigenvalues -- 3.89348 3.93030 3.93209 3.95628 4.04219 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85640 4.85880 4.89229 Alpha virt. eigenvalues -- 4.90365 4.98889 4.99365 5.01272 5.01287 Alpha virt. eigenvalues -- 5.05477 5.05759 5.16417 5.18507 5.28515 Alpha virt. eigenvalues -- 5.35200 5.43193 5.53637 5.58624 5.83238 Alpha virt. eigenvalues -- 23.98216 24.05383 35.51534 35.54462 35.63293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831593 0.444516 -0.131532 -0.118968 0.377557 0.015239 2 N 0.444516 6.698103 0.281553 -0.081186 0.017155 0.006470 3 N -0.131532 0.281553 6.346409 0.300659 -0.012323 -0.055546 4 C -0.118968 -0.081186 0.300659 4.981515 0.397627 0.428967 5 N 0.377557 0.017155 -0.012323 0.397627 6.684799 -0.046633 6 H 0.015239 0.006470 -0.055546 0.428967 -0.046633 0.528546 7 H 0.021625 -0.049900 0.374853 -0.043077 0.000504 0.000852 8 H 0.437262 -0.064987 0.016195 0.013468 -0.054334 -0.000044 7 8 1 C 0.021625 0.437262 2 N -0.049900 -0.064987 3 N 0.374853 0.016195 4 C -0.043077 0.013468 5 N 0.000504 -0.054334 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544650 Mulliken charges: 1 1 C 0.122707 2 N -0.251723 3 N -0.120270 4 C 0.120995 5 N -0.364353 6 H 0.122149 7 H 0.262704 8 H 0.107790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230498 2 N -0.251723 3 N 0.142434 4 C 0.243144 5 N -0.364353 APT charges: 1 1 C 0.267226 2 N -0.270761 3 N -0.228767 4 C 0.282239 5 N -0.465480 6 H 0.087716 7 H 0.253082 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341971 2 N -0.270761 3 N 0.024315 4 C 0.369955 5 N -0.465480 Electronic spatial extent (au): = 266.7816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6602 Z= -0.0000 Tot= 2.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6626 ZZ= -30.4054 XY= 5.8341 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6543 YY= 3.6986 ZZ= -2.0442 XY= 5.8341 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6766 YYY= 17.4043 ZZZ= 0.0000 XYY= -6.0393 XXY= 1.0051 XXZ= 0.0000 XZZ= 0.0013 YZZ= 1.1313 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4852 YYYY= -130.3953 ZZZZ= -31.9253 XXXY= 13.4232 XXXZ= -0.0000 YYYX= 9.5568 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.6950 XXZZ= -35.8369 YYZZ= -33.9975 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3535 N-N= 1.656421738877D+02 E-N=-8.965091777758D+02 KE= 2.414358142935D+02 Symmetry A' KE= 2.325114145675D+02 Symmetry A" KE= 8.924399726005D+00 Exact polarizability: 48.981 1.213 48.700 0.000 -0.000 28.287 Approx polarizability: 77.215 -0.189 79.871 -0.000 -0.000 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0009 -0.0006 2.9432 2.9974 4.5091 Low frequencies --- 535.0293 679.2434 698.8668 Diagonal vibrational polarizability: 1.7461495 1.6667294 10.7184048 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 535.0293 679.2434 698.8668 Red. masses -- 1.5709 2.0621 3.2886 Frc consts -- 0.2649 0.5605 0.9463 IR Inten -- 77.0236 1.4940 42.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.26 2 7 0.00 -0.00 0.07 0.00 -0.00 -0.12 0.00 0.00 0.25 3 7 -0.00 0.00 -0.19 -0.00 0.00 0.12 -0.00 -0.00 -0.09 4 6 0.00 -0.00 0.06 0.00 0.00 -0.18 -0.00 0.00 -0.06 5 7 -0.00 -0.00 -0.01 -0.00 0.00 0.16 -0.00 0.00 0.21 6 1 0.00 0.00 0.17 0.00 -0.00 -0.62 0.00 -0.00 -0.18 7 1 -0.00 0.00 0.96 -0.00 0.00 0.71 0.00 -0.00 -0.40 8 1 0.00 -0.00 -0.04 -0.00 0.00 -0.14 0.00 -0.00 -0.79 4 5 6 A" A" A' Frequencies -- 855.4004 904.5967 963.1742 Red. masses -- 1.4427 1.4046 5.9023 Frc consts -- 0.6220 0.6772 3.2261 IR Inten -- 19.7409 9.4582 5.3901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 -0.18 -0.15 -0.21 -0.00 2 7 0.00 -0.00 0.00 -0.00 0.00 0.03 0.20 -0.17 0.00 3 7 -0.00 0.00 0.04 -0.00 0.00 0.01 0.10 -0.01 -0.00 4 6 0.00 0.00 -0.19 -0.00 -0.00 0.01 0.18 0.12 0.00 5 7 -0.00 0.00 0.05 0.00 -0.00 0.04 -0.32 0.32 -0.00 6 1 0.00 -0.00 0.97 -0.00 0.00 -0.11 0.37 -0.42 -0.00 7 1 -0.00 0.00 0.07 0.00 0.00 0.04 -0.44 -0.04 -0.00 8 1 -0.00 0.00 0.09 0.00 0.00 0.97 -0.05 -0.30 0.00 7 8 9 A' A' A' Frequencies -- 992.1012 1071.6960 1134.6833 Red. masses -- 6.4191 2.5864 1.8514 Frc consts -- 3.7225 1.7502 1.4044 IR Inten -- 18.5173 36.6495 16.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.14 -0.00 0.06 -0.04 0.00 0.06 -0.08 0.00 2 7 0.41 -0.03 0.00 -0.19 -0.10 -0.00 0.01 0.01 0.00 3 7 -0.10 0.32 -0.00 0.10 0.24 0.00 0.13 -0.04 -0.00 4 6 -0.30 -0.01 0.00 -0.02 -0.06 -0.00 -0.17 0.07 -0.00 5 7 -0.04 -0.19 -0.00 0.00 -0.01 0.00 -0.09 0.03 0.00 6 1 -0.26 -0.19 -0.00 0.22 -0.73 -0.00 -0.30 0.41 0.00 7 1 -0.39 0.32 -0.00 0.21 0.26 -0.00 0.74 -0.02 0.00 8 1 -0.40 0.22 0.00 0.34 -0.27 -0.00 0.26 -0.24 -0.00 10 11 12 A' A' A' Frequencies -- 1174.4318 1275.6931 1313.9255 Red. masses -- 2.6529 1.7477 3.4955 Frc consts -- 2.1559 1.6757 3.5555 IR Inten -- 14.8974 0.3094 23.2981 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.00 -0.07 -0.10 0.00 -0.21 -0.14 -0.00 2 7 0.05 0.11 0.00 -0.02 0.11 0.00 0.08 0.18 -0.00 3 7 -0.12 -0.09 -0.00 0.01 0.08 0.00 -0.08 -0.04 -0.00 4 6 -0.03 -0.08 -0.00 0.11 0.01 -0.00 -0.11 -0.10 0.00 5 7 -0.15 0.03 -0.00 -0.04 -0.12 0.00 0.22 0.15 -0.00 6 1 0.08 -0.45 0.00 -0.05 0.53 0.00 0.03 -0.54 -0.00 7 1 -0.24 -0.10 -0.00 -0.38 0.07 -0.00 0.32 -0.03 0.00 8 1 0.73 -0.24 -0.00 0.47 -0.53 -0.00 0.30 -0.55 0.00 13 14 15 A' A' A' Frequencies -- 1384.2071 1461.8436 1548.1505 Red. masses -- 3.2594 2.3979 3.0928 Frc consts -- 3.6795 3.0192 4.3674 IR Inten -- 10.9477 21.5417 26.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.25 0.00 0.03 -0.03 0.00 -0.15 0.18 0.00 2 7 0.08 -0.18 -0.00 0.04 -0.04 -0.00 0.10 -0.12 -0.00 3 7 0.08 0.04 0.00 -0.20 0.10 0.00 -0.10 -0.03 -0.00 4 6 -0.09 -0.22 -0.00 0.17 -0.17 -0.00 0.05 0.24 -0.00 5 7 0.04 0.09 0.00 -0.06 0.06 -0.00 -0.00 -0.17 0.00 6 1 -0.35 0.48 0.00 -0.01 0.41 0.00 0.28 -0.34 0.00 7 1 -0.35 0.01 -0.00 0.82 0.17 -0.00 0.58 0.00 0.00 8 1 0.53 -0.22 -0.00 -0.09 0.06 0.00 0.46 -0.27 -0.00 16 17 18 A' A' A' Frequencies -- 3248.0826 3254.8014 3651.9659 Red. masses -- 1.0970 1.0995 1.0825 Frc consts -- 6.8190 6.8629 8.5060 IR Inten -- 1.2802 1.5002 81.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.05 -0.07 0.00 -0.00 0.00 -0.00 2 7 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 -0.08 0.00 4 6 -0.08 -0.03 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.89 0.31 0.00 -0.29 -0.10 -0.00 0.01 0.00 -0.00 7 1 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.05 1.00 -0.00 8 1 0.19 0.25 0.00 0.57 0.75 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 69.03270 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 175.730519 181.979630 357.710149 X 0.782526 0.622618 0.000000 Y -0.622618 0.782526 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49288 0.47595 0.24213 Rotational constants (GHZ): 10.26994 9.91727 5.04526 Zero-point vibrational energy 156399.1 (Joules/Mol) 37.38029 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 769.79 977.28 1005.51 1230.73 1301.51 (Kelvin) 1385.79 1427.41 1541.93 1632.56 1689.75 1835.44 1890.45 1991.57 2103.27 2227.44 4673.27 4682.93 5254.36 Zero-point correction= 0.059569 (Hartree/Particle) Thermal correction to Energy= 0.063142 Thermal correction to Enthalpy= 0.064086 Thermal correction to Gibbs Free Energy= 0.033413 Sum of electronic and zero-point Energies= -242.266528 Sum of electronic and thermal Energies= -242.262955 Sum of electronic and thermal Enthalpies= -242.262011 Sum of electronic and thermal Free Energies= -242.292684 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.622 12.039 64.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 23.951 Vibrational 37.845 6.077 1.993 Vibration 1 0.890 1.173 0.576 Q Log10(Q) Ln(Q) Total Bot 0.427789D-15 -15.368771 -35.387902 Total V=0 0.107442D+13 12.031173 27.702800 Vib (Bot) 0.495618D-27 -27.304853 -62.871748 Vib (Bot) 1 0.297513D+00 -0.526493 -1.212296 Vib (V=0) 0.124477D+01 0.095091 0.218955 Vib (V=0) 1 0.108182D+01 0.034155 0.078645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225443D+08 7.353036 16.930991 Rotational 0.382865D+05 4.583046 10.552854 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: CS ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = 0.865000 Inertia moments : X= 49.20956 , Y= 50.95949 , Z= 100.16904 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Z from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 13 Vibrations with frequencies: 3651.97 3254.80 3248.08 1548.15 1461.84 1384.21 1313.93 1275.69 1174.43 1134.68 1071.70 992.10 963.17 Representation A" ----------------- Z Translation X Rotation Y Rotation 5 Vibrations with frequencies: 904.60 855.40 698.87 679.24 535.03 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 18| 17| 16| 15| 14| 13| 12| 11| 10| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 9| 8| 7| 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) Analysis of symmetry-allowed terms ---------------------------------- ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.233212D-01 0.728217D+00 0.202893D+00 -0.350986D+00 0.458269D-01 15 0.295361D-01 -0.385828D-01 0.313322D+00 -0.495031D+00 0.479207D+00 16 0.166324D+00 0.196743D+00 0.749639D-01 0.418982D+00 0.244282D-01 17 0.391265D+00 -0.360301D-01 -0.117154D+00 -0.202915D+00 0.263038D+00 18 0.894040D+00 -0.215246D-01 0.779693D-02 0.521581D-01 -0.103652D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.411211D+00 0.186485D-01 -0.236066D+00 -0.189312D+00 -0.490225D-01 15 0.457704D+00 0.111741D+00 0.267265D+00 -0.162714D+00 0.132836D+00 16 0.298065D+00 0.639918D+00 -0.215133D+00 -0.212913D+00 -0.192486D+00 17 0.289380D+00 -0.231639D+00 -0.278450D+00 0.616327D-01 -0.205524D+00 18 -0.152222D+00 -0.300268D-01 0.611548D-01 0.519098D-01 0.133315D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.621470D-01 0.153034D+00 -0.109569D+00 0.000000D+00 15 0.244693D+00 -0.279980D-01 0.163045D+00 0.000000D+00 0.000000D+00 16 -0.987901D-01 0.196736D+00 0.276404D+00 0.000000D+00 0.000000D+00 17 -0.595055D+00 0.140470D+00 -0.294502D+00 0.000000D+00 0.000000D+00 18 0.318387D+00 -0.181981D+00 0.627386D-01 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.423610D-02 -0.574364D+00 -0.840244D-01 -0.393159D+00 0.650539D-01 15 -0.167120D-01 0.228509D+00 -0.858023D+00 -0.103437D+00 0.253414D+00 16 0.107215D-01 -0.140000D+00 -0.103061D+00 0.831394D-01 -0.964616D-01 17 0.175367D-01 -0.361994D-01 0.272332D+00 0.979374D-01 0.125228D+00 18 0.459245D-01 0.392219D-01 -0.566066D-01 -0.449991D+00 -0.764280D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.404833D+00 0.401905D+00 -0.375316D+00 -0.436104D-01 -0.772107D-01 15 0.183689D-01 0.206105D+00 0.196113D+00 -0.707430D-02 -0.989814D-01 16 0.158483D+00 -0.416435D+00 -0.111830D+00 -0.451305D+00 -0.373183D+00 17 -0.817014D-01 0.239295D+00 0.306876D+00 0.393386D+00 -0.530133D+00 18 0.282387D+00 0.208534D+00 0.208941D+00 -0.638473D-01 -0.127666D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.646542D-01 0.147726D+00 0.638495D-01 0.000000D+00 15 0.174814D+00 -0.970691D-01 -0.726345D-01 0.000000D+00 0.000000D+00 16 0.460214D+00 0.431334D+00 -0.402274D-01 0.000000D+00 0.000000D+00 17 0.201684D+00 0.932156D-01 -0.505643D+00 0.000000D+00 0.000000D+00 18 -0.107327D+00 -0.531746D-02 -0.878878D-01 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.354675D-02 0.000000D+00 3 0.145732D-01 0.244412D-02 0.000000D+00 4 -0.387215D+00 -0.301072D+00 -0.460396D+00 0.000000D+00 5 -0.634636D+00 -0.352883D-01 0.405573D+00 -0.261531D+00 0.000000D+00 6 0.244306D+00 -0.538899D+00 0.247754D+00 -0.225575D-01 -0.270788D+00 7 0.207986D+00 0.252290D+00 0.330755D+00 -0.476849D+00 0.187738D+00 8 0.293288D+00 -0.595963D+00 0.219510D+00 0.158238D-02 0.145581D+00 9 0.609273D-01 -0.252319D+00 -0.316846D+00 -0.272999D+00 0.159023D+00 10 -0.427049D+00 -0.246017D+00 0.185628D+00 0.169190D+00 -0.101832D+00 11 0.669956D-01 0.700768D-01 0.460114D+00 0.278050D+00 0.403168D+00 12 0.110108D+00 0.240757D+00 -0.195898D-02 0.234531D+00 -0.135976D+00 13 -0.218762D+00 -0.156134D-01 0.234394D+00 0.119669D+00 -0.813224D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 -0.241550D+00 0.000000D+00 8 0.170478D+00 -0.573129D-01 0.000000D+00 9 -0.925681D-01 -0.327293D+00 0.743679D-01 0.000000D+00 10 -0.250172D+00 -0.127472D+00 0.291280D-01 -0.200426D+00 0.000000D+00 11 0.160730D+00 0.207748D+00 -0.517681D-01 0.137509D+00 -0.457665D+00 12 0.157100D+00 0.444535D+00 -0.699896D-01 -0.450373D+00 0.387628D+00 13 -0.408866D+00 0.306696D+00 0.391699D+00 0.318830D+00 0.343201D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 -0.263135D+00 0.000000D+00 13 0.101758D+00 0.444146D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 65 Coriolis couplings larger than .100D-02 along the X axis 65 Coriolis couplings larger than .100D-02 along the Y axis 78 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 1.76779 0.06846 -0.02695 -0.00000 0.00000 1.74084 Q( 2) -1.05698 1.06093 -1.09417 -0.00000 -0.00000 -2.15115 Q( 3) -0.26018 -0.28247 1.33140 -0.00000 -0.00000 1.07123 Q( 4) 0.53878 -1.61920 0.20197 0.00000 0.00000 0.74075 Q( 5) 0.96648 -0.09535 1.03850 0.00000 -0.00000 2.00498 Q( 6) -4.74894 -0.32148 -2.69871 0.00000 -0.00000 -7.44765 Q( 7) 0.08264 -2.05310 -0.78394 0.00000 0.00000 -0.70130 Q( 8) 8.91688 0.09519 1.85690 0.00000 0.00000 10.77378 Q( 9) -3.21774 4.85253 -6.74310 -0.00000 -0.00000 -9.96084 Q( 10) 1.08857 -4.33169 -6.96886 0.00000 0.00000 -5.88029 Q( 11) -5.11577 -0.12192 -2.87609 0.00000 -0.00000 -7.99186 Q( 12) 7.03543 0.83875 -8.99954 -0.00000 0.00000 -1.96411 Q( 13) 2.17051 6.99785 1.53686 -0.00000 0.00000 3.70737 Q( 14) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Q( 15) 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 Q( 16) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Q( 17) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 Q( 18) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00020 -0.00000 -0.00006 Q( 2) -0.00014 -0.00009 -0.00007 Q( 3) -0.00004 -0.00019 -0.00007 Q( 4) -0.00041 -0.00023 -0.00023 Q( 5) -0.00024 -0.00039 -0.00009 Q( 6) -0.00057 -0.00024 -0.00010 Q( 7) -0.00040 -0.00043 0.00002 Q( 8) -0.00049 -0.00033 -0.00002 Q( 9) -0.00026 -0.00054 -0.00021 Q( 10) -0.00020 -0.00066 -0.00040 Q( 11) -0.00078 -0.00041 0.00038 Q( 12) -0.00044 -0.00070 -0.00033 Q( 13) -0.00070 -0.00064 0.00106 Q( 14) 0.00085 0.00090 -0.00000 Q( 15) 0.00103 0.00054 -0.00000 Q( 16) 0.00092 0.00110 -0.00000 Q( 17) 0.00101 0.00109 -0.00000 Q( 18) 0.00058 0.00068 -0.00000 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -5.95115 -0.01596 -1.69972 Q( 2) -4.18561 -2.77913 -1.96631 Q( 3) -1.13763 -5.57316 -1.98238 Q( 4) -12.32931 -7.03025 -6.92719 Q( 5) -7.30770 -11.59197 -2.57754 Q( 6) -16.94915 -7.22601 -2.97368 Q( 7) -12.08134 -13.01757 0.55858 Q( 8) -14.56276 -9.99440 -0.46669 Q( 9) -7.70125 -16.17292 -6.26078 Q( 10) -5.95622 -19.88003 -12.04488 Q( 11) -23.36779 -12.40123 11.38040 Q( 12) -13.18767 -21.05827 -9.77575 Q( 13) -20.86159 -19.33151 31.73468 Q( 14) 25.42209 27.06283 -0.00000 Q( 15) 30.97738 16.05799 -0.00000 Q( 16) 27.70295 32.93192 -0.00000 Q( 17) 30.17827 32.57279 -0.00000 Q( 18) 17.32823 20.25785 -0.00000 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4840120688D-06 -0.1451031678D-01 TauP bbaa -0.4786426318D-06 -0.1434934511D-01 TauP bbbb -0.4824864992D-06 -0.1446458136D-01 TauP ccaa -0.1005115713D-06 -0.3013261103D-02 TauP ccbb -0.1096726010D-06 -0.3287901864D-02 TauP cccc -0.5264210024D-07 -0.1578170463D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.8649999654 | [2B-A-C]/[A-C] Delta : 0.9324999827 | [B-C]/[A-C] Sigma : -28.6296795798 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1208123210D-06 0.3621862267D-02 DELTA K : 0.8257846601D-07 0.2475640130D-02 DELTA JK : -0.1902302620D-06 -0.5702959782D-02 delta J : 0.9534809963D-10 0.2858464115D-05 delta K : -0.1772634876D-07 -0.5314225667D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.342568194 0.342568162 10269.93513 b 0.330804535 0.330804569 9917.27148 c 0.168291805 0.168291803 5045.26132 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1205244052D-06 0.3613230770D-02 DJK -0.1885027674D-06 -0.5651170797D-02 DK 0.8113888721D-07 0.2432482643D-02 dJ 0.9534809963D-10 0.2858464115D-05 R5 0.6202384053D-09 0.1859427961D-04 R6 -0.1439578804D-09 -0.4315748681D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1205027411D-06 0.3612581294D-02 D JK : -0.1883727823D-06 -0.5647273944D-02 D K : 0.8103056633D-07 0.2429235265D-02 d 1 : -0.9534809963D-10 -0.2858464115D-05 d 2 : -0.1547899682D-09 -0.4640486503D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.342568194 0.342568197 10269.93618 b 0.330804535 0.330804533 9917.27040 c 0.168291805 0.168291804 5045.26137 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1210030172D-06 0.3627579195D-02 DJK -0.1917502487D-06 -0.5748527839D-02 DK 0.8390775659D-07 0.2515491259D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1205244052D-06 0.3613230770D-02 DJK -0.1885027674D-06 -0.5651170797D-02 DK 0.8113888721D-07 0.2432482643D-02 dJ 0.9534809963D-10 0.2858464115D-05 R5 0.6202384053D-09 0.1859427961D-04 R6 -0.1439578804D-09 -0.4315748681D-05 Test of Quartic Planarity Relationships --------------------------------------- Asymmetric Reduction III r 4C*DELJ + (A+B+2C)*DELJK + 2*(A+B)*DELK + 2*(A-B)*(SDELJ+SDELK) = 0 VALUE = -0.7797121368D-15 Symmetric Reduction III r 4C*DJ + (A+B+2C)*DJK + 2*(A+B)*DK - 2*(A-B)*D1 = 0 Value = 0.2084626923D-08 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.016484 0.016484 0.073854 2 0.018496 0.018496 0.092977 3 0.018534 0.018534 0.093362 4 0.038885 0.038929 0.410959 5 0.041181 0.041252 0.460918 6 0.043490 0.043600 0.514071 7 0.045817 0.045979 0.570537 8 0.047190 0.047390 0.605247 9 0.051259 0.051614 0.714118 10 0.053054 0.053500 0.765026 11 0.056172 0.056814 0.857595 12 0.060679 0.061699 1.000722 13 0.062501 0.063711 1.061734 14 0.066549 0.068262 1.203692 15 0.070376 0.072682 1.346128 16 0.086139 0.092259 2.016678 17 0.088628 0.095574 2.134885 18 0.112517 0.130929 3.440885 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.028453 0.028545 Y(1) (Angs) 0.028611 0.028706 Z(1) (Angs) 0.030592 0.031346 X(2) (Angs) 0.029823 0.030033 Y(2) (Angs) 0.024414 0.024497 Z(2) (Angs) 0.027027 0.028128 X(3) (Angs) 0.024542 0.024621 Y(3) (Angs) 0.028657 0.028820 Z(3) (Angs) 0.031184 0.033290 X(4) (Angs) 0.030410 0.030555 Y(4) (Angs) 0.026282 0.026333 Z(4) (Angs) 0.031190 0.032145 X(5) (Angs) 0.026588 0.026737 Y(5) (Angs) 0.027461 0.027615 Z(5) (Angs) 0.026031 0.026945 X(6) (Angs) 0.081153 0.081291 Y(6) (Angs) 0.110133 0.110515 Z(6) (Angs) 0.136254 0.139534 X(7) (Angs) 0.111052 0.111386 Y(7) (Angs) 0.071777 0.071848 Z(7) (Angs) 0.161152 0.171973 X(8) (Angs) 0.100444 0.100700 Y(8) (Angs) 0.090722 0.090898 Z(8) (Angs) 0.132401 0.134925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000653 0.000000000 0.000000655 2 7 0.000000453 -0.000000000 -0.000000071 3 7 -0.000000207 -0.000000000 -0.000000315 4 6 0.000000131 -0.000000000 -0.000000653 5 7 0.000000021 -0.000000000 0.000000015 6 1 -0.000000104 -0.000000000 -0.000000159 7 1 0.000000433 -0.000000000 0.000000431 8 1 -0.000000074 0.000000000 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000655 RMS 0.000000294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6419421076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 -0.000228 Rot= 1.000000 0.000148 -0.000018 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326095092 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34810552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.48D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65831 -0.63343 Alpha occ. eigenvalues -- -0.58259 -0.48284 -0.47610 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00696 0.02400 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13213 0.14491 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19717 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22149 0.23050 0.23174 0.24856 0.26984 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39759 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49160 0.51832 0.53690 0.54607 0.55420 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61634 0.67167 0.70946 Alpha virt. eigenvalues -- 0.74922 0.75129 0.75585 0.77648 0.79199 Alpha virt. eigenvalues -- 0.80608 0.82487 0.84136 0.84910 0.86490 Alpha virt. eigenvalues -- 0.88819 0.89800 0.94706 0.99045 1.02324 Alpha virt. eigenvalues -- 1.04932 1.07098 1.10965 1.23993 1.26751 Alpha virt. eigenvalues -- 1.29664 1.31442 1.32313 1.34782 1.42312 Alpha virt. eigenvalues -- 1.43311 1.46726 1.50127 1.54234 1.64600 Alpha virt. eigenvalues -- 1.67035 1.74505 1.76908 1.77193 1.82338 Alpha virt. eigenvalues -- 1.84933 1.88857 1.94966 1.98564 2.05347 Alpha virt. eigenvalues -- 2.06235 2.29589 2.36046 2.43991 2.49759 Alpha virt. eigenvalues -- 2.68470 2.70961 2.79017 2.79954 2.81091 Alpha virt. eigenvalues -- 2.84401 3.08874 3.20398 3.26412 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33484 3.36683 3.39854 3.40582 Alpha virt. eigenvalues -- 3.48461 3.51429 3.54681 3.65352 3.74465 Alpha virt. eigenvalues -- 3.89347 3.93029 3.93209 3.95629 4.04220 Alpha virt. eigenvalues -- 4.48919 4.59324 4.85642 4.85883 4.89225 Alpha virt. eigenvalues -- 4.90368 4.98890 4.99365 5.01271 5.01288 Alpha virt. eigenvalues -- 5.05474 5.05762 5.16416 5.18501 5.28513 Alpha virt. eigenvalues -- 5.35199 5.43192 5.53633 5.58616 5.83234 Alpha virt. eigenvalues -- 23.98216 24.05382 35.51532 35.54458 35.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831599 0.444503 -0.131511 -0.118986 0.377561 0.015238 2 N 0.444503 6.698162 0.281479 -0.081132 0.017138 0.006473 3 N -0.131511 0.281479 6.346506 0.300595 -0.012301 -0.055550 4 C -0.118986 -0.081132 0.300595 4.981564 0.397615 0.428970 5 N 0.377561 0.017138 -0.012301 0.397615 6.684799 -0.046635 6 H 0.015238 0.006473 -0.055550 0.428970 -0.046635 0.528547 7 H 0.021625 -0.049909 0.374851 -0.043077 0.000504 0.000852 8 H 0.437260 -0.064985 0.016194 0.013468 -0.054333 -0.000044 7 8 1 C 0.021625 0.437260 2 N -0.049909 -0.064985 3 N 0.374851 0.016194 4 C -0.043077 0.013468 5 N 0.000504 -0.054333 6 H 0.000852 -0.000044 7 H 0.432451 -0.000001 8 H -0.000001 0.544650 Mulliken charges: 1 1 C 0.122710 2 N -0.251728 3 N -0.120263 4 C 0.120984 5 N -0.364348 6 H 0.122149 7 H 0.262704 8 H 0.107791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230501 2 N -0.251728 3 N 0.142441 4 C 0.243133 5 N -0.364348 APT charges: 1 1 C 0.267226 2 N -0.270764 3 N -0.228760 4 C 0.282241 5 N -0.465483 6 H 0.087716 7 H 0.253080 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341971 2 N -0.270764 3 N 0.024319 4 C 0.369957 5 N -0.465483 Electronic spatial extent (au): = 266.7820 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6601 Z= -0.0135 Tot= 2.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6629 ZZ= -30.4053 XY= 5.8341 XZ= -0.0044 YZ= -0.0333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6543 YY= 3.6983 ZZ= -2.0440 XY= 5.8341 XZ= -0.0044 YZ= -0.0333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6766 YYY= 17.4034 ZZZ= 0.0032 XYY= -6.0393 XXY= 1.0050 XXZ= -0.0016 XZZ= 0.0013 YZZ= 1.1314 YYZ= -0.0702 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4851 YYYY= -130.3976 ZZZZ= -31.9255 XXXY= 13.4232 XXXZ= -0.0154 YYYX= 9.5568 YYYZ= -0.1503 ZZZX= 0.0008 ZZZY= -0.0033 XXYY= -54.6952 XXZZ= -35.8369 YYZZ= -33.9972 XXYZ= 0.0009 YYXZ= -0.0004 ZZXY= -0.3535 N-N= 1.656419421076D+02 E-N=-8.965087013718D+02 KE= 2.414357631580D+02 Exact polarizability: 48.981 1.213 48.701 -0.005 -0.005 28.287 Approx polarizability: 77.215 -0.189 79.874 -0.013 0.016 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002945 0.000001404 0.000000631 2 7 -0.000000303 -0.000003767 0.000152337 3 7 -0.000001868 0.000040388 -0.000431771 4 6 0.000000839 -0.000004668 0.000120835 5 7 0.000002324 0.000000717 -0.000022852 6 1 -0.000000302 -0.000000237 0.000028145 7 1 0.000002275 -0.000033765 0.000158693 8 1 -0.000000020 -0.000000071 -0.000006019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431771 RMS 0.000102795 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6419421076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 0.000228 Rot= 1.000000 -0.000148 0.000018 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326095092 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34810552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.48D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65831 -0.63343 Alpha occ. eigenvalues -- -0.58259 -0.48284 -0.47610 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00696 0.02400 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13213 0.14491 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19717 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22149 0.23050 0.23174 0.24856 0.26984 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39759 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49160 0.51832 0.53690 0.54607 0.55420 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61634 0.67167 0.70946 Alpha virt. eigenvalues -- 0.74922 0.75129 0.75585 0.77648 0.79199 Alpha virt. eigenvalues -- 0.80608 0.82487 0.84136 0.84910 0.86490 Alpha virt. eigenvalues -- 0.88819 0.89800 0.94706 0.99045 1.02324 Alpha virt. eigenvalues -- 1.04932 1.07098 1.10965 1.23993 1.26751 Alpha virt. eigenvalues -- 1.29664 1.31442 1.32313 1.34782 1.42312 Alpha virt. eigenvalues -- 1.43311 1.46726 1.50127 1.54234 1.64600 Alpha virt. eigenvalues -- 1.67035 1.74505 1.76908 1.77193 1.82338 Alpha virt. eigenvalues -- 1.84933 1.88857 1.94966 1.98564 2.05347 Alpha virt. eigenvalues -- 2.06235 2.29589 2.36046 2.43991 2.49759 Alpha virt. eigenvalues -- 2.68470 2.70961 2.79017 2.79954 2.81091 Alpha virt. eigenvalues -- 2.84401 3.08874 3.20398 3.26412 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33484 3.36683 3.39854 3.40582 Alpha virt. eigenvalues -- 3.48461 3.51429 3.54681 3.65352 3.74465 Alpha virt. eigenvalues -- 3.89347 3.93029 3.93209 3.95629 4.04220 Alpha virt. eigenvalues -- 4.48919 4.59324 4.85642 4.85883 4.89225 Alpha virt. eigenvalues -- 4.90368 4.98890 4.99365 5.01271 5.01288 Alpha virt. eigenvalues -- 5.05474 5.05762 5.16416 5.18501 5.28513 Alpha virt. eigenvalues -- 5.35199 5.43192 5.53633 5.58616 5.83234 Alpha virt. eigenvalues -- 23.98216 24.05382 35.51532 35.54458 35.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831599 0.444503 -0.131511 -0.118986 0.377561 0.015238 2 N 0.444503 6.698162 0.281479 -0.081132 0.017138 0.006473 3 N -0.131511 0.281479 6.346506 0.300595 -0.012301 -0.055550 4 C -0.118986 -0.081132 0.300595 4.981564 0.397615 0.428970 5 N 0.377561 0.017138 -0.012301 0.397615 6.684799 -0.046635 6 H 0.015238 0.006473 -0.055550 0.428970 -0.046635 0.528547 7 H 0.021625 -0.049909 0.374851 -0.043077 0.000504 0.000852 8 H 0.437260 -0.064985 0.016194 0.013468 -0.054333 -0.000044 7 8 1 C 0.021625 0.437260 2 N -0.049909 -0.064985 3 N 0.374851 0.016194 4 C -0.043077 0.013468 5 N 0.000504 -0.054333 6 H 0.000852 -0.000044 7 H 0.432451 -0.000001 8 H -0.000001 0.544650 Mulliken charges: 1 1 C 0.122710 2 N -0.251728 3 N -0.120263 4 C 0.120984 5 N -0.364348 6 H 0.122149 7 H 0.262704 8 H 0.107791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230501 2 N -0.251728 3 N 0.142441 4 C 0.243133 5 N -0.364348 APT charges: 1 1 C 0.267226 2 N -0.270764 3 N -0.228760 4 C 0.282241 5 N -0.465483 6 H 0.087716 7 H 0.253080 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341971 2 N -0.270764 3 N 0.024319 4 C 0.369957 5 N -0.465483 Electronic spatial extent (au): = 266.7820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6601 Z= 0.0135 Tot= 2.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6629 ZZ= -30.4053 XY= 5.8341 XZ= 0.0044 YZ= 0.0333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6543 YY= 3.6983 ZZ= -2.0440 XY= 5.8341 XZ= 0.0044 YZ= 0.0333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6766 YYY= 17.4034 ZZZ= -0.0032 XYY= -6.0393 XXY= 1.0050 XXZ= 0.0016 XZZ= 0.0013 YZZ= 1.1314 YYZ= 0.0702 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4851 YYYY= -130.3976 ZZZZ= -31.9255 XXXY= 13.4232 XXXZ= 0.0154 YYYX= 9.5568 YYYZ= 0.1503 ZZZX= -0.0008 ZZZY= 0.0033 XXYY= -54.6952 XXZZ= -35.8369 YYZZ= -33.9972 XXYZ= -0.0009 YYXZ= 0.0004 ZZXY= -0.3535 N-N= 1.656419421076D+02 E-N=-8.965087013718D+02 KE= 2.414357631580D+02 Exact polarizability: 48.981 1.213 48.701 0.005 0.005 28.287 Approx polarizability: 77.215 -0.189 79.874 0.013 -0.016 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002945 0.000001404 -0.000000631 2 7 -0.000000303 -0.000003767 -0.000152337 3 7 -0.000001868 0.000040388 0.000431771 4 6 0.000000839 -0.000004668 -0.000120835 5 7 0.000002324 0.000000717 0.000022852 6 1 -0.000000302 -0.000000237 -0.000028145 7 1 0.000002275 -0.000033765 -0.000158693 8 1 -0.000000020 -0.000000071 0.000006019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431771 RMS 0.000102795 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6420227493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 -0.000000 0.000010 Rot= 1.000000 0.000084 0.000074 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326093910 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34809620D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.96D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63343 Alpha occ. eigenvalues -- -0.58259 -0.48284 -0.47610 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31379 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00695 0.02400 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22148 0.23050 0.23174 0.24856 0.26984 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49161 0.51833 0.53689 0.54607 0.55419 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61633 0.67167 0.70947 Alpha virt. eigenvalues -- 0.74919 0.75132 0.75586 0.77647 0.79199 Alpha virt. eigenvalues -- 0.80609 0.82487 0.84138 0.84910 0.86492 Alpha virt. eigenvalues -- 0.88819 0.89801 0.94708 0.99052 1.02323 Alpha virt. eigenvalues -- 1.04933 1.07089 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29662 1.31445 1.32311 1.34782 1.42315 Alpha virt. eigenvalues -- 1.43312 1.46726 1.50133 1.54225 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74499 1.76901 1.77202 1.82338 Alpha virt. eigenvalues -- 1.84932 1.88858 1.94966 1.98564 2.05347 Alpha virt. eigenvalues -- 2.06236 2.29593 2.36045 2.43992 2.49763 Alpha virt. eigenvalues -- 2.68475 2.70964 2.79021 2.79951 2.81090 Alpha virt. eigenvalues -- 2.84405 3.08886 3.20394 3.26410 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36682 3.39854 3.40583 Alpha virt. eigenvalues -- 3.48462 3.51431 3.54683 3.65357 3.74461 Alpha virt. eigenvalues -- 3.89347 3.93030 3.93209 3.95628 4.04219 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85640 4.85881 4.89228 Alpha virt. eigenvalues -- 4.90365 4.98888 4.99365 5.01250 5.01309 Alpha virt. eigenvalues -- 5.05477 5.05759 5.16417 5.18506 5.28514 Alpha virt. eigenvalues -- 5.35200 5.43192 5.53636 5.58622 5.83237 Alpha virt. eigenvalues -- 23.98216 24.05382 35.51533 35.54461 35.63292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831604 0.444507 -0.131530 -0.118972 0.377556 0.015239 2 N 0.444507 6.698122 0.281543 -0.081183 0.017153 0.006470 3 N -0.131530 0.281543 6.346419 0.300659 -0.012324 -0.055545 4 C -0.118972 -0.081183 0.300659 4.981522 0.397627 0.428965 5 N 0.377556 0.017153 -0.012324 0.397627 6.684801 -0.046633 6 H 0.015239 0.006470 -0.055545 0.428965 -0.046633 0.528544 7 H 0.021623 -0.049897 0.374850 -0.043075 0.000504 0.000852 8 H 0.437262 -0.064987 0.016195 0.013468 -0.054334 -0.000044 7 8 1 C 0.021623 0.437262 2 N -0.049897 -0.064987 3 N 0.374850 0.016195 4 C -0.043075 0.013468 5 N 0.000504 -0.054334 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544651 Mulliken charges: 1 1 C 0.122711 2 N -0.251729 3 N -0.120268 4 C 0.120990 5 N -0.364350 6 H 0.122151 7 H 0.262705 8 H 0.107791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230501 2 N -0.251729 3 N 0.142437 4 C 0.243141 5 N -0.364350 APT charges: 1 1 C 0.267225 2 N -0.270763 3 N -0.228769 4 C 0.282241 5 N -0.465480 6 H 0.087716 7 H 0.253084 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341970 2 N -0.270763 3 N 0.024315 4 C 0.369957 5 N -0.465480 Electronic spatial extent (au): = 266.7819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6602 Z= -0.0019 Tot= 2.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6627 ZZ= -30.4053 XY= 5.8341 XZ= 0.0113 YZ= -0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 3.6985 ZZ= -2.0441 XY= 5.8341 XZ= 0.0113 YZ= -0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6765 YYY= 17.4042 ZZZ= -0.0041 XYY= -6.0393 XXY= 1.0051 XXZ= 0.0235 XZZ= 0.0014 YZZ= 1.1314 YYZ= -0.0406 XYZ= 0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4854 YYYY= -130.3958 ZZZZ= -31.9255 XXXY= 13.4231 XXXZ= 0.0422 YYYX= 9.5568 YYYZ= -0.0977 ZZZX= -0.0028 ZZZY= -0.0011 XXYY= -54.6951 XXZZ= -35.8369 YYZZ= -33.9973 XXYZ= 0.0041 YYXZ= 0.0036 ZZXY= -0.3535 N-N= 1.656420227493D+02 E-N=-8.965088671534D+02 KE= 2.414357876077D+02 Exact polarizability: 48.981 1.213 48.700 0.004 0.001 28.287 Approx polarizability: 77.215 -0.189 79.872 0.001 0.015 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001036 0.000000458 -0.000029917 2 7 -0.000000043 -0.000000376 -0.000372462 3 7 0.000000178 0.000006873 0.000397474 4 6 0.000002023 -0.000000816 -0.000493884 5 7 0.000000636 0.000000782 0.000510929 6 1 -0.000002523 -0.000001112 -0.000143827 7 1 0.000000600 -0.000006091 0.000164993 8 1 0.000000165 0.000000282 -0.000033306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510929 RMS 0.000188381 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6420227493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 -0.000000 -0.000010 Rot= 1.000000 -0.000084 -0.000074 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326093910 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34809620D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63343 Alpha occ. eigenvalues -- -0.58259 -0.48284 -0.47610 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31379 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00695 0.02400 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22148 0.23050 0.23174 0.24856 0.26984 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49161 0.51833 0.53689 0.54607 0.55419 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61633 0.67167 0.70947 Alpha virt. eigenvalues -- 0.74919 0.75132 0.75586 0.77647 0.79199 Alpha virt. eigenvalues -- 0.80609 0.82487 0.84138 0.84910 0.86492 Alpha virt. eigenvalues -- 0.88819 0.89801 0.94708 0.99052 1.02323 Alpha virt. eigenvalues -- 1.04933 1.07089 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29662 1.31445 1.32311 1.34782 1.42315 Alpha virt. eigenvalues -- 1.43312 1.46726 1.50133 1.54225 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74499 1.76901 1.77202 1.82338 Alpha virt. eigenvalues -- 1.84932 1.88858 1.94966 1.98564 2.05347 Alpha virt. eigenvalues -- 2.06236 2.29593 2.36045 2.43992 2.49763 Alpha virt. eigenvalues -- 2.68475 2.70964 2.79021 2.79951 2.81090 Alpha virt. eigenvalues -- 2.84405 3.08886 3.20394 3.26410 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36682 3.39854 3.40583 Alpha virt. eigenvalues -- 3.48462 3.51431 3.54683 3.65357 3.74461 Alpha virt. eigenvalues -- 3.89347 3.93030 3.93209 3.95628 4.04219 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85640 4.85881 4.89228 Alpha virt. eigenvalues -- 4.90365 4.98888 4.99365 5.01250 5.01309 Alpha virt. eigenvalues -- 5.05477 5.05759 5.16417 5.18506 5.28514 Alpha virt. eigenvalues -- 5.35200 5.43192 5.53636 5.58622 5.83237 Alpha virt. eigenvalues -- 23.98216 24.05382 35.51533 35.54461 35.63292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831604 0.444507 -0.131530 -0.118972 0.377556 0.015239 2 N 0.444507 6.698122 0.281543 -0.081183 0.017153 0.006470 3 N -0.131530 0.281543 6.346419 0.300659 -0.012324 -0.055545 4 C -0.118972 -0.081183 0.300659 4.981522 0.397627 0.428965 5 N 0.377556 0.017153 -0.012324 0.397627 6.684801 -0.046633 6 H 0.015239 0.006470 -0.055545 0.428965 -0.046633 0.528544 7 H 0.021623 -0.049897 0.374850 -0.043075 0.000504 0.000852 8 H 0.437262 -0.064987 0.016195 0.013468 -0.054334 -0.000044 7 8 1 C 0.021623 0.437262 2 N -0.049897 -0.064987 3 N 0.374850 0.016195 4 C -0.043075 0.013468 5 N 0.000504 -0.054334 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544651 Mulliken charges: 1 1 C 0.122711 2 N -0.251729 3 N -0.120268 4 C 0.120990 5 N -0.364350 6 H 0.122151 7 H 0.262705 8 H 0.107791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230501 2 N -0.251729 3 N 0.142437 4 C 0.243141 5 N -0.364350 APT charges: 1 1 C 0.267225 2 N -0.270763 3 N -0.228769 4 C 0.282241 5 N -0.465480 6 H 0.087716 7 H 0.253084 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341970 2 N -0.270763 3 N 0.024315 4 C 0.369957 5 N -0.465480 Electronic spatial extent (au): = 266.7819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6602 Z= 0.0019 Tot= 2.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6627 ZZ= -30.4053 XY= 5.8341 XZ= -0.0113 YZ= 0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 3.6985 ZZ= -2.0441 XY= 5.8341 XZ= -0.0113 YZ= 0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6765 YYY= 17.4042 ZZZ= 0.0041 XYY= -6.0393 XXY= 1.0051 XXZ= -0.0235 XZZ= 0.0014 YZZ= 1.1314 YYZ= 0.0406 XYZ= -0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4854 YYYY= -130.3958 ZZZZ= -31.9255 XXXY= 13.4231 XXXZ= -0.0422 YYYX= 9.5568 YYYZ= 0.0977 ZZZX= 0.0028 ZZZY= 0.0011 XXYY= -54.6951 XXZZ= -35.8369 YYZZ= -33.9973 XXYZ= -0.0041 YYXZ= -0.0036 ZZXY= -0.3535 N-N= 1.656420227493D+02 E-N=-8.965088671534D+02 KE= 2.414357876077D+02 Exact polarizability: 48.981 1.213 48.700 -0.004 -0.001 28.287 Approx polarizability: 77.215 -0.189 79.872 -0.001 -0.015 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001036 0.000000458 0.000029917 2 7 -0.000000043 -0.000000376 0.000372462 3 7 0.000000178 0.000006873 -0.000397474 4 6 0.000002023 -0.000000816 0.000493884 5 7 0.000000636 0.000000782 -0.000510929 6 1 -0.000002523 -0.000001112 0.000143827 7 1 0.000000600 -0.000006091 -0.000164993 8 1 0.000000165 0.000000282 0.000033306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510929 RMS 0.000188381 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6420318459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 -0.000197 Rot= 1.000000 -0.000019 0.000033 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326093727 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34809655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.48D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.34D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63344 Alpha occ. eigenvalues -- -0.58259 -0.48283 -0.47611 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00695 0.02399 0.02915 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22149 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49161 0.51833 0.53689 0.54607 0.55419 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61633 0.67167 0.70947 Alpha virt. eigenvalues -- 0.74917 0.75135 0.75586 0.77647 0.79199 Alpha virt. eigenvalues -- 0.80608 0.82487 0.84139 0.84909 0.86492 Alpha virt. eigenvalues -- 0.88819 0.89801 0.94707 0.99054 1.02324 Alpha virt. eigenvalues -- 1.04933 1.07087 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29664 1.31440 1.32315 1.34782 1.42314 Alpha virt. eigenvalues -- 1.43312 1.46725 1.50135 1.54226 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74501 1.76896 1.77205 1.82338 Alpha virt. eigenvalues -- 1.84931 1.88858 1.94965 1.98564 2.05355 Alpha virt. eigenvalues -- 2.06229 2.29593 2.36045 2.43992 2.49763 Alpha virt. eigenvalues -- 2.68475 2.70964 2.79022 2.79951 2.81090 Alpha virt. eigenvalues -- 2.84406 3.08888 3.20394 3.26409 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36682 3.39854 3.40583 Alpha virt. eigenvalues -- 3.48462 3.51431 3.54683 3.65357 3.74461 Alpha virt. eigenvalues -- 3.89348 3.93030 3.93209 3.95628 4.04219 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85640 4.85881 4.89229 Alpha virt. eigenvalues -- 4.90365 4.98885 4.99367 5.01247 5.01313 Alpha virt. eigenvalues -- 5.05476 5.05759 5.16417 5.18507 5.28515 Alpha virt. eigenvalues -- 5.35199 5.43193 5.53636 5.58623 5.83236 Alpha virt. eigenvalues -- 23.98215 24.05383 35.51533 35.54461 35.63292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831613 0.444510 -0.131531 -0.118974 0.377554 0.015239 2 N 0.444510 6.698112 0.281550 -0.081186 0.017154 0.006469 3 N -0.131531 0.281550 6.346414 0.300661 -0.012324 -0.055546 4 C -0.118974 -0.081186 0.300661 4.981518 0.397626 0.428967 5 N 0.377554 0.017154 -0.012324 0.397626 6.684802 -0.046633 6 H 0.015239 0.006469 -0.055546 0.428967 -0.046633 0.528546 7 H 0.021624 -0.049900 0.374853 -0.043077 0.000504 0.000852 8 H 0.437259 -0.064986 0.016195 0.013468 -0.054333 -0.000044 7 8 1 C 0.021624 0.437259 2 N -0.049900 -0.064986 3 N 0.374853 0.016195 4 C -0.043077 0.013468 5 N 0.000504 -0.054333 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544649 Mulliken charges: 1 1 C 0.122705 2 N -0.251723 3 N -0.120273 4 C 0.120996 5 N -0.364351 6 H 0.122149 7 H 0.262705 8 H 0.107792 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230497 2 N -0.251723 3 N 0.142432 4 C 0.243145 5 N -0.364351 APT charges: 1 1 C 0.267227 2 N -0.270762 3 N -0.228769 4 C 0.282239 5 N -0.465480 6 H 0.087716 7 H 0.253083 8 H 0.074746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341973 2 N -0.270762 3 N 0.024314 4 C 0.369955 5 N -0.465480 Electronic spatial extent (au): = 266.7819 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6602 Z= -0.0101 Tot= 2.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6626 ZZ= -30.4054 XY= 5.8341 XZ= 0.0046 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 3.6985 ZZ= -2.0442 XY= 5.8341 XZ= 0.0046 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6766 YYY= 17.4043 ZZZ= 0.0067 XYY= -6.0393 XXY= 1.0051 XXZ= -0.0129 XZZ= 0.0013 YZZ= 1.1313 YYZ= -0.0350 XYZ= -0.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4853 YYYY= -130.3956 ZZZZ= -31.9256 XXXY= 13.4232 XXXZ= 0.0064 YYYX= 9.5568 YYYZ= -0.0162 ZZZX= -0.0018 ZZZY= -0.0051 XXYY= -54.6951 XXZZ= -35.8369 YYZZ= -33.9974 XXYZ= 0.0072 YYXZ= 0.0141 ZZXY= -0.3535 N-N= 1.656420318459D+02 E-N=-8.965088838265D+02 KE= 2.414357945375D+02 Exact polarizability: 48.981 1.213 48.700 0.003 0.006 28.287 Approx polarizability: 77.215 -0.189 79.872 -0.005 0.014 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001762 0.000000088 0.000601780 2 7 0.000000354 -0.000001568 -0.000680941 3 7 0.000000622 0.000001143 0.000237721 4 6 0.000000172 -0.000000795 0.000139076 5 7 -0.000000722 0.000000077 -0.000563095 6 1 -0.000000172 -0.000000224 0.000034270 7 1 0.000000155 -0.000000631 0.000078486 8 1 0.000001353 0.000001910 0.000152702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680941 RMS 0.000228164 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6420318459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 0.000197 Rot= 1.000000 0.000019 -0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326093727 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34809655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.48D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63344 Alpha occ. eigenvalues -- -0.58259 -0.48283 -0.47611 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00695 0.02399 0.02915 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22149 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49161 0.51833 0.53689 0.54607 0.55419 Alpha virt. eigenvalues -- 0.55858 0.59395 0.61633 0.67167 0.70947 Alpha virt. eigenvalues -- 0.74917 0.75135 0.75586 0.77647 0.79199 Alpha virt. eigenvalues -- 0.80608 0.82487 0.84139 0.84909 0.86492 Alpha virt. eigenvalues -- 0.88819 0.89801 0.94707 0.99054 1.02324 Alpha virt. eigenvalues -- 1.04933 1.07087 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29664 1.31440 1.32315 1.34782 1.42314 Alpha virt. eigenvalues -- 1.43312 1.46725 1.50135 1.54226 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74501 1.76896 1.77205 1.82338 Alpha virt. eigenvalues -- 1.84931 1.88858 1.94965 1.98564 2.05355 Alpha virt. eigenvalues -- 2.06229 2.29593 2.36045 2.43992 2.49763 Alpha virt. eigenvalues -- 2.68475 2.70964 2.79022 2.79951 2.81090 Alpha virt. eigenvalues -- 2.84406 3.08888 3.20394 3.26409 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36682 3.39854 3.40583 Alpha virt. eigenvalues -- 3.48462 3.51431 3.54683 3.65357 3.74461 Alpha virt. eigenvalues -- 3.89348 3.93030 3.93209 3.95628 4.04219 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85640 4.85881 4.89229 Alpha virt. eigenvalues -- 4.90365 4.98885 4.99367 5.01247 5.01313 Alpha virt. eigenvalues -- 5.05476 5.05759 5.16417 5.18507 5.28515 Alpha virt. eigenvalues -- 5.35199 5.43193 5.53636 5.58623 5.83236 Alpha virt. eigenvalues -- 23.98215 24.05383 35.51533 35.54461 35.63292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831613 0.444510 -0.131531 -0.118974 0.377554 0.015239 2 N 0.444510 6.698112 0.281550 -0.081186 0.017154 0.006469 3 N -0.131531 0.281550 6.346414 0.300661 -0.012324 -0.055546 4 C -0.118974 -0.081186 0.300661 4.981518 0.397626 0.428967 5 N 0.377554 0.017154 -0.012324 0.397626 6.684802 -0.046633 6 H 0.015239 0.006469 -0.055546 0.428967 -0.046633 0.528546 7 H 0.021624 -0.049900 0.374853 -0.043077 0.000504 0.000852 8 H 0.437259 -0.064986 0.016195 0.013468 -0.054333 -0.000044 7 8 1 C 0.021624 0.437259 2 N -0.049900 -0.064986 3 N 0.374853 0.016195 4 C -0.043077 0.013468 5 N 0.000504 -0.054333 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544649 Mulliken charges: 1 1 C 0.122705 2 N -0.251723 3 N -0.120273 4 C 0.120996 5 N -0.364351 6 H 0.122149 7 H 0.262705 8 H 0.107792 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230497 2 N -0.251723 3 N 0.142432 4 C 0.243145 5 N -0.364351 APT charges: 1 1 C 0.267227 2 N -0.270762 3 N -0.228769 4 C 0.282239 5 N -0.465480 6 H 0.087716 7 H 0.253083 8 H 0.074746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341973 2 N -0.270762 3 N 0.024314 4 C 0.369955 5 N -0.465480 Electronic spatial extent (au): = 266.7819 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0916 Y= 2.6602 Z= 0.0101 Tot= 2.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0155 YY= -24.6626 ZZ= -30.4054 XY= 5.8341 XZ= -0.0046 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 3.6985 ZZ= -2.0442 XY= 5.8341 XZ= -0.0046 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6766 YYY= 17.4043 ZZZ= -0.0067 XYY= -6.0393 XXY= 1.0051 XXZ= 0.0129 XZZ= 0.0013 YZZ= 1.1313 YYZ= 0.0350 XYZ= 0.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4853 YYYY= -130.3956 ZZZZ= -31.9256 XXXY= 13.4232 XXXZ= -0.0064 YYYX= 9.5568 YYYZ= 0.0162 ZZZX= 0.0018 ZZZY= 0.0051 XXYY= -54.6951 XXZZ= -35.8369 YYZZ= -33.9974 XXYZ= -0.0072 YYXZ= -0.0141 ZZXY= -0.3535 N-N= 1.656420318459D+02 E-N=-8.965088838265D+02 KE= 2.414357945375D+02 Exact polarizability: 48.981 1.213 48.700 -0.003 -0.006 28.287 Approx polarizability: 77.215 -0.189 79.872 0.005 -0.014 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001762 0.000000088 -0.000601780 2 7 0.000000354 -0.000001568 0.000680941 3 7 0.000000622 0.000001143 -0.000237721 4 6 0.000000172 -0.000000795 -0.000139076 5 7 -0.000000722 0.000000077 0.000563095 6 1 -0.000000172 -0.000000224 -0.000034270 7 1 0.000000155 -0.000000631 -0.000078486 8 1 0.000001353 0.000001910 -0.000152702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680941 RMS 0.000228164 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6419816262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 -0.000246 Rot= 1.000000 0.000037 -0.000139 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326092082 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34811049D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.11D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63344 Alpha occ. eigenvalues -- -0.58258 -0.48283 -0.47610 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00695 0.02399 0.02915 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18390 0.19718 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22149 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49159 0.51830 0.53691 0.54607 0.55416 Alpha virt. eigenvalues -- 0.55860 0.59398 0.61633 0.67167 0.70947 Alpha virt. eigenvalues -- 0.74912 0.75136 0.75585 0.77647 0.79199 Alpha virt. eigenvalues -- 0.80610 0.82487 0.84139 0.84908 0.86489 Alpha virt. eigenvalues -- 0.88819 0.89800 0.94713 0.99053 1.02323 Alpha virt. eigenvalues -- 1.04934 1.07087 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29665 1.31444 1.32310 1.34781 1.42311 Alpha virt. eigenvalues -- 1.43290 1.46738 1.50140 1.54225 1.64599 Alpha virt. eigenvalues -- 1.67036 1.74500 1.76912 1.77192 1.82338 Alpha virt. eigenvalues -- 1.84931 1.88858 1.94967 1.98564 2.05341 Alpha virt. eigenvalues -- 2.06240 2.29593 2.36042 2.43986 2.49761 Alpha virt. eigenvalues -- 2.68471 2.70965 2.79021 2.79949 2.81089 Alpha virt. eigenvalues -- 2.84404 3.08871 3.20406 3.26410 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36682 3.39854 3.40588 Alpha virt. eigenvalues -- 3.48462 3.51430 3.54680 3.65356 3.74461 Alpha virt. eigenvalues -- 3.89341 3.93023 3.93217 3.95629 4.04218 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85641 4.85879 4.89228 Alpha virt. eigenvalues -- 4.90366 4.98869 4.99367 5.01258 5.01312 Alpha virt. eigenvalues -- 5.05465 5.05773 5.16416 5.18506 5.28515 Alpha virt. eigenvalues -- 5.35200 5.43191 5.53632 5.58623 5.83235 Alpha virt. eigenvalues -- 23.98215 24.05382 35.51533 35.54460 35.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831601 0.444513 -0.131537 -0.118969 0.377545 0.015235 2 N 0.444513 6.698108 0.281553 -0.081169 0.017152 0.006473 3 N -0.131537 0.281553 6.346392 0.300657 -0.012331 -0.055550 4 C -0.118969 -0.081169 0.300657 4.981569 0.397639 0.428968 5 N 0.377545 0.017152 -0.012331 0.397639 6.684784 -0.046637 6 H 0.015235 0.006473 -0.055550 0.428968 -0.046637 0.528546 7 H 0.021624 -0.049901 0.374852 -0.043076 0.000505 0.000852 8 H 0.437263 -0.064988 0.016196 0.013467 -0.054334 -0.000044 7 8 1 C 0.021624 0.437263 2 N -0.049901 -0.064988 3 N 0.374852 0.016196 4 C -0.043076 0.013467 5 N 0.000505 -0.054334 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544650 Mulliken charges: 1 1 C 0.122726 2 N -0.251741 3 N -0.120231 4 C 0.120915 5 N -0.364322 6 H 0.122157 7 H 0.262705 8 H 0.107791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230517 2 N -0.251741 3 N 0.142474 4 C 0.243072 5 N -0.364322 APT charges: 1 1 C 0.267219 2 N -0.270764 3 N -0.228760 4 C 0.282226 5 N -0.465471 6 H 0.087722 7 H 0.253082 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341964 2 N -0.270764 3 N 0.024323 4 C 0.369948 5 N -0.465471 Electronic spatial extent (au): = 266.7821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0915 Y= 2.6601 Z= -0.0068 Tot= 2.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0157 YY= -24.6626 ZZ= -30.4053 XY= 5.8340 XZ= -0.0155 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6545 YY= 3.6986 ZZ= -2.0441 XY= 5.8340 XZ= -0.0155 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6757 YYY= 17.4041 ZZZ= -0.0000 XYY= -6.0394 XXY= 1.0049 XXZ= -0.0452 XZZ= 0.0014 YZZ= 1.1313 YYZ= -0.0102 XYZ= -0.0165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4877 YYYY= -130.3954 ZZZZ= -31.9256 XXXY= 13.4225 XXXZ= -0.0925 YYYX= 9.5565 YYYZ= -0.0123 ZZZX= 0.0017 ZZZY= -0.0015 XXYY= -54.6954 XXZZ= -35.8368 YYZZ= -33.9975 XXYZ= -0.0301 YYXZ= -0.0005 ZZXY= -0.3535 N-N= 1.656419816262D+02 E-N=-8.965087478959D+02 KE= 2.414357613852D+02 Exact polarizability: 48.982 1.213 48.700 0.009 0.002 28.287 Approx polarizability: 77.217 -0.188 79.872 0.051 0.013 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000110 -0.000001304 -0.000048548 2 7 0.000000848 0.000001674 0.000019189 3 7 -0.000002942 -0.000000883 0.000217592 4 6 0.000027957 0.000008862 -0.000981172 5 7 -0.000002364 -0.000000684 0.000294289 6 1 -0.000023786 -0.000008631 0.000427700 7 1 0.000000257 0.000000681 0.000032757 8 1 -0.000000079 0.000000284 0.000038193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981172 RMS 0.000231513 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6419816262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 0.000246 Rot= 1.000000 -0.000037 0.000139 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326092082 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34811049D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.11D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.84D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63344 Alpha occ. eigenvalues -- -0.58258 -0.48283 -0.47610 -0.43823 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00695 0.02399 0.02915 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18390 0.19718 0.19940 0.20526 0.21494 Alpha virt. eigenvalues -- 0.22149 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49159 0.51830 0.53691 0.54607 0.55416 Alpha virt. eigenvalues -- 0.55860 0.59398 0.61633 0.67167 0.70947 Alpha virt. eigenvalues -- 0.74912 0.75136 0.75585 0.77647 0.79199 Alpha virt. eigenvalues -- 0.80610 0.82487 0.84139 0.84908 0.86489 Alpha virt. eigenvalues -- 0.88819 0.89800 0.94713 0.99053 1.02323 Alpha virt. eigenvalues -- 1.04934 1.07087 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29665 1.31444 1.32310 1.34781 1.42311 Alpha virt. eigenvalues -- 1.43290 1.46738 1.50140 1.54225 1.64599 Alpha virt. eigenvalues -- 1.67036 1.74500 1.76912 1.77192 1.82338 Alpha virt. eigenvalues -- 1.84931 1.88858 1.94967 1.98564 2.05341 Alpha virt. eigenvalues -- 2.06240 2.29593 2.36042 2.43986 2.49761 Alpha virt. eigenvalues -- 2.68471 2.70965 2.79021 2.79949 2.81089 Alpha virt. eigenvalues -- 2.84404 3.08871 3.20406 3.26410 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36682 3.39854 3.40588 Alpha virt. eigenvalues -- 3.48462 3.51430 3.54680 3.65356 3.74461 Alpha virt. eigenvalues -- 3.89341 3.93023 3.93217 3.95629 4.04218 Alpha virt. eigenvalues -- 4.48920 4.59325 4.85641 4.85879 4.89228 Alpha virt. eigenvalues -- 4.90366 4.98869 4.99367 5.01258 5.01312 Alpha virt. eigenvalues -- 5.05465 5.05773 5.16416 5.18506 5.28515 Alpha virt. eigenvalues -- 5.35200 5.43191 5.53632 5.58623 5.83235 Alpha virt. eigenvalues -- 23.98215 24.05382 35.51533 35.54460 35.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831601 0.444513 -0.131537 -0.118969 0.377545 0.015235 2 N 0.444513 6.698108 0.281553 -0.081169 0.017152 0.006473 3 N -0.131537 0.281553 6.346392 0.300657 -0.012331 -0.055550 4 C -0.118969 -0.081169 0.300657 4.981569 0.397639 0.428968 5 N 0.377545 0.017152 -0.012331 0.397639 6.684784 -0.046637 6 H 0.015235 0.006473 -0.055550 0.428968 -0.046637 0.528546 7 H 0.021624 -0.049901 0.374852 -0.043076 0.000505 0.000852 8 H 0.437263 -0.064988 0.016196 0.013467 -0.054334 -0.000044 7 8 1 C 0.021624 0.437263 2 N -0.049901 -0.064988 3 N 0.374852 0.016196 4 C -0.043076 0.013467 5 N 0.000505 -0.054334 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544650 Mulliken charges: 1 1 C 0.122726 2 N -0.251741 3 N -0.120231 4 C 0.120915 5 N -0.364322 6 H 0.122157 7 H 0.262705 8 H 0.107791 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230517 2 N -0.251741 3 N 0.142474 4 C 0.243072 5 N -0.364322 APT charges: 1 1 C 0.267219 2 N -0.270764 3 N -0.228760 4 C 0.282226 5 N -0.465471 6 H 0.087722 7 H 0.253082 8 H 0.074745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341964 2 N -0.270764 3 N 0.024323 4 C 0.369948 5 N -0.465471 Electronic spatial extent (au): = 266.7821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0915 Y= 2.6601 Z= 0.0068 Tot= 2.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0157 YY= -24.6626 ZZ= -30.4053 XY= 5.8340 XZ= 0.0155 YZ= 0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6545 YY= 3.6986 ZZ= -2.0441 XY= 5.8340 XZ= 0.0155 YZ= 0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6757 YYY= 17.4041 ZZZ= 0.0000 XYY= -6.0394 XXY= 1.0049 XXZ= 0.0452 XZZ= 0.0014 YZZ= 1.1313 YYZ= 0.0102 XYZ= 0.0165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4877 YYYY= -130.3954 ZZZZ= -31.9256 XXXY= 13.4225 XXXZ= 0.0925 YYYX= 9.5565 YYYZ= 0.0123 ZZZX= -0.0017 ZZZY= 0.0015 XXYY= -54.6954 XXZZ= -35.8368 YYZZ= -33.9975 XXYZ= 0.0301 YYXZ= 0.0005 ZZXY= -0.3535 N-N= 1.656419816262D+02 E-N=-8.965087478959D+02 KE= 2.414357613852D+02 Exact polarizability: 48.982 1.213 48.700 -0.009 -0.002 28.287 Approx polarizability: 77.217 -0.188 79.872 -0.051 -0.013 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000110 -0.000001304 0.000048548 2 7 0.000000848 0.000001674 -0.000019189 3 7 -0.000002942 -0.000000883 -0.000217592 4 6 0.000027957 0.000008862 0.000981172 5 7 -0.000002364 -0.000000684 -0.000294289 6 1 -0.000023786 -0.000008631 -0.000427700 7 1 0.000000257 0.000000681 -0.000032757 8 1 -0.000000079 0.000000284 -0.000038193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981172 RMS 0.000231513 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6419814936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 -0.000199 Rot= 1.000000 -0.000118 0.000108 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326091497 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34811016D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.86D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63343 Alpha occ. eigenvalues -- -0.58259 -0.48283 -0.47611 -0.43822 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00696 0.02399 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20525 0.21494 Alpha virt. eigenvalues -- 0.22148 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49161 0.51833 0.53687 0.54605 0.55416 Alpha virt. eigenvalues -- 0.55862 0.59396 0.61634 0.67167 0.70948 Alpha virt. eigenvalues -- 0.74912 0.75137 0.75586 0.77647 0.79198 Alpha virt. eigenvalues -- 0.80608 0.82487 0.84139 0.84909 0.86491 Alpha virt. eigenvalues -- 0.88819 0.89798 0.94709 0.99054 1.02323 Alpha virt. eigenvalues -- 1.04935 1.07088 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29663 1.31444 1.32312 1.34781 1.42314 Alpha virt. eigenvalues -- 1.43290 1.46740 1.50134 1.54230 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74500 1.76889 1.77210 1.82336 Alpha virt. eigenvalues -- 1.84931 1.88859 1.94969 1.98564 2.05355 Alpha virt. eigenvalues -- 2.06228 2.29593 2.36043 2.43989 2.49761 Alpha virt. eigenvalues -- 2.68475 2.70959 2.79020 2.79952 2.81084 Alpha virt. eigenvalues -- 2.84401 3.08883 3.20395 3.26410 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36684 3.39858 3.40583 Alpha virt. eigenvalues -- 3.48463 3.51432 3.54678 3.65351 3.74461 Alpha virt. eigenvalues -- 3.89346 3.93004 3.93231 3.95629 4.04218 Alpha virt. eigenvalues -- 4.48921 4.59325 4.85640 4.85879 4.89223 Alpha virt. eigenvalues -- 4.90370 4.98889 4.99350 5.01272 5.01300 Alpha virt. eigenvalues -- 5.05477 5.05760 5.16417 5.18504 5.28514 Alpha virt. eigenvalues -- 5.35201 5.43191 5.53635 5.58619 5.83235 Alpha virt. eigenvalues -- 23.98214 24.05382 35.51533 35.54460 35.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831691 0.444491 -0.131498 -0.118981 0.377553 0.015237 2 N 0.444491 6.698112 0.281523 -0.081189 0.017157 0.006471 3 N -0.131498 0.281523 6.346449 0.300647 -0.012328 -0.055547 4 C -0.118981 -0.081189 0.300647 4.981526 0.397615 0.428968 5 N 0.377553 0.017157 -0.012328 0.397615 6.684801 -0.046633 6 H 0.015237 0.006471 -0.055547 0.428968 -0.046633 0.528546 7 H 0.021622 -0.049897 0.374851 -0.043075 0.000505 0.000852 8 H 0.437266 -0.064995 0.016200 0.013465 -0.054339 -0.000044 7 8 1 C 0.021622 0.437266 2 N -0.049897 -0.064995 3 N 0.374851 0.016200 4 C -0.043075 0.013465 5 N 0.000505 -0.054339 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544645 Mulliken charges: 1 1 C 0.122620 2 N -0.251673 3 N -0.120297 4 C 0.121023 5 N -0.364330 6 H 0.122150 7 H 0.262704 8 H 0.107803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230423 2 N -0.251673 3 N 0.142407 4 C 0.243173 5 N -0.364330 APT charges: 1 1 C 0.267216 2 N -0.270753 3 N -0.228769 4 C 0.282236 5 N -0.465478 6 H 0.087716 7 H 0.253082 8 H 0.074751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341967 2 N -0.270753 3 N 0.024313 4 C 0.369952 5 N -0.465478 Electronic spatial extent (au): = 266.7821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0917 Y= 2.6603 Z= -0.0047 Tot= 2.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0156 YY= -24.6628 ZZ= -30.4053 XY= 5.8340 XZ= 0.0127 YZ= 0.0130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 3.6984 ZZ= -2.0441 XY= 5.8340 XZ= 0.0127 YZ= 0.0130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6768 YYY= 17.4049 ZZZ= 0.0001 XYY= -6.0390 XXY= 1.0054 XXZ= -0.0104 XZZ= 0.0013 YZZ= 1.1313 YYZ= -0.0311 XYZ= -0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4858 YYYY= -130.3968 ZZZZ= -31.9257 XXXY= 13.4225 XXXZ= 0.0292 YYYX= 9.5559 YYYZ= 0.0418 ZZZX= -0.0011 ZZZY= -0.0029 XXYY= -54.6956 XXZZ= -35.8369 YYZZ= -33.9974 XXYZ= 0.0362 YYXZ= 0.0454 ZZXY= -0.3534 N-N= 1.656419814936D+02 E-N=-8.965087461354D+02 KE= 2.414357604793D+02 Exact polarizability: 48.981 1.213 48.700 0.000 -0.005 28.287 Approx polarizability: 77.216 -0.188 79.873 -0.008 -0.042 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018015 -0.000023355 -0.001074383 2 7 0.000001371 0.000002524 0.000212537 3 7 -0.000001456 0.000000116 0.000050636 4 6 0.000001345 -0.000001521 0.000086906 5 7 0.000001619 0.000001393 0.000272427 6 1 -0.000000302 -0.000000143 -0.000054484 7 1 0.000000352 0.000000711 0.000020963 8 1 0.000015086 0.000020275 0.000485398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074383 RMS 0.000252021 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6419814936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000000 0.000000 0.000199 Rot= 1.000000 0.000118 -0.000108 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326091497 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34811016D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.86D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.87D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35078 -14.31604 -10.25289 -10.22700 Alpha occ. eigenvalues -- -1.09314 -0.90976 -0.84551 -0.65832 -0.63343 Alpha occ. eigenvalues -- -0.58259 -0.48283 -0.47611 -0.43822 -0.34543 Alpha occ. eigenvalues -- -0.31380 -0.29427 -0.28529 Alpha virt. eigenvalues -- -0.01448 -0.00696 0.02399 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06209 0.07934 0.09393 Alpha virt. eigenvalues -- 0.12107 0.13214 0.14490 0.16387 0.16831 Alpha virt. eigenvalues -- 0.18391 0.19718 0.19940 0.20525 0.21494 Alpha virt. eigenvalues -- 0.22148 0.23050 0.23175 0.24856 0.26985 Alpha virt. eigenvalues -- 0.28620 0.31579 0.39760 0.42348 0.44252 Alpha virt. eigenvalues -- 0.49161 0.51833 0.53687 0.54605 0.55416 Alpha virt. eigenvalues -- 0.55862 0.59396 0.61634 0.67167 0.70948 Alpha virt. eigenvalues -- 0.74912 0.75137 0.75586 0.77647 0.79198 Alpha virt. eigenvalues -- 0.80608 0.82487 0.84139 0.84909 0.86491 Alpha virt. eigenvalues -- 0.88819 0.89798 0.94709 0.99054 1.02323 Alpha virt. eigenvalues -- 1.04935 1.07088 1.10965 1.23994 1.26752 Alpha virt. eigenvalues -- 1.29663 1.31444 1.32312 1.34781 1.42314 Alpha virt. eigenvalues -- 1.43290 1.46740 1.50134 1.54230 1.64600 Alpha virt. eigenvalues -- 1.67038 1.74500 1.76889 1.77210 1.82336 Alpha virt. eigenvalues -- 1.84931 1.88859 1.94969 1.98564 2.05355 Alpha virt. eigenvalues -- 2.06228 2.29593 2.36043 2.43989 2.49761 Alpha virt. eigenvalues -- 2.68475 2.70959 2.79020 2.79952 2.81084 Alpha virt. eigenvalues -- 2.84401 3.08883 3.20395 3.26410 3.27599 Alpha virt. eigenvalues -- 3.32285 3.33485 3.36684 3.39858 3.40583 Alpha virt. eigenvalues -- 3.48463 3.51432 3.54678 3.65351 3.74461 Alpha virt. eigenvalues -- 3.89346 3.93004 3.93231 3.95629 4.04218 Alpha virt. eigenvalues -- 4.48921 4.59325 4.85640 4.85879 4.89223 Alpha virt. eigenvalues -- 4.90370 4.98889 4.99350 5.01272 5.01300 Alpha virt. eigenvalues -- 5.05477 5.05760 5.16417 5.18504 5.28514 Alpha virt. eigenvalues -- 5.35201 5.43191 5.53635 5.58619 5.83235 Alpha virt. eigenvalues -- 23.98214 24.05382 35.51533 35.54460 35.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831691 0.444491 -0.131498 -0.118981 0.377553 0.015237 2 N 0.444491 6.698112 0.281523 -0.081189 0.017157 0.006471 3 N -0.131498 0.281523 6.346449 0.300647 -0.012328 -0.055547 4 C -0.118981 -0.081189 0.300647 4.981526 0.397615 0.428968 5 N 0.377553 0.017157 -0.012328 0.397615 6.684801 -0.046633 6 H 0.015237 0.006471 -0.055547 0.428968 -0.046633 0.528546 7 H 0.021622 -0.049897 0.374851 -0.043075 0.000505 0.000852 8 H 0.437266 -0.064995 0.016200 0.013465 -0.054339 -0.000044 7 8 1 C 0.021622 0.437266 2 N -0.049897 -0.064995 3 N 0.374851 0.016200 4 C -0.043075 0.013465 5 N 0.000505 -0.054339 6 H 0.000852 -0.000044 7 H 0.432439 -0.000001 8 H -0.000001 0.544645 Mulliken charges: 1 1 C 0.122620 2 N -0.251673 3 N -0.120297 4 C 0.121023 5 N -0.364330 6 H 0.122150 7 H 0.262704 8 H 0.107803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230423 2 N -0.251673 3 N 0.142407 4 C 0.243173 5 N -0.364330 APT charges: 1 1 C 0.267216 2 N -0.270753 3 N -0.228769 4 C 0.282236 5 N -0.465478 6 H 0.087716 7 H 0.253082 8 H 0.074751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341967 2 N -0.270753 3 N 0.024313 4 C 0.369952 5 N -0.465478 Electronic spatial extent (au): = 266.7821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0917 Y= 2.6603 Z= 0.0047 Tot= 2.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0156 YY= -24.6628 ZZ= -30.4053 XY= 5.8340 XZ= -0.0127 YZ= -0.0130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 3.6984 ZZ= -2.0441 XY= 5.8340 XZ= -0.0127 YZ= -0.0130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6768 YYY= 17.4049 ZZZ= -0.0001 XYY= -6.0390 XXY= 1.0054 XXZ= 0.0104 XZZ= 0.0013 YZZ= 1.1313 YYZ= 0.0311 XYZ= 0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4858 YYYY= -130.3968 ZZZZ= -31.9257 XXXY= 13.4225 XXXZ= -0.0292 YYYX= 9.5559 YYYZ= -0.0418 ZZZX= 0.0011 ZZZY= 0.0029 XXYY= -54.6956 XXZZ= -35.8369 YYZZ= -33.9974 XXYZ= -0.0362 YYXZ= -0.0454 ZZXY= -0.3534 N-N= 1.656419814936D+02 E-N=-8.965087461354D+02 KE= 2.414357604793D+02 Exact polarizability: 48.981 1.213 48.700 -0.000 0.005 28.287 Approx polarizability: 77.216 -0.188 79.873 0.008 0.042 41.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018015 -0.000023355 0.001074383 2 7 0.000001371 0.000002524 -0.000212537 3 7 -0.000001456 0.000000116 -0.000050636 4 6 0.000001345 -0.000001521 -0.000086906 5 7 0.000001619 0.000001393 -0.000272427 6 1 -0.000000302 -0.000000143 0.000054484 7 1 0.000000352 0.000000711 -0.000020963 8 1 0.000015086 0.000020275 -0.000485398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074383 RMS 0.000252021 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6155211223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000013 0.000081 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326090762 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34831886D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.22D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.17D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.33D-04 5.11D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.35D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.72D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.46D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.79D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41151 -14.35096 -14.31638 -10.25295 -10.22711 Alpha occ. eigenvalues -- -1.09311 -0.90993 -0.84546 -0.65824 -0.63346 Alpha occ. eigenvalues -- -0.58254 -0.48269 -0.47611 -0.43771 -0.34566 Alpha occ. eigenvalues -- -0.31389 -0.29485 -0.28524 Alpha virt. eigenvalues -- -0.01449 -0.00701 0.02386 0.02919 0.03007 Alpha virt. eigenvalues -- 0.05238 0.05965 0.06211 0.07942 0.09394 Alpha virt. eigenvalues -- 0.12110 0.13212 0.14484 0.16396 0.16826 Alpha virt. eigenvalues -- 0.18391 0.19715 0.19937 0.20528 0.21491 Alpha virt. eigenvalues -- 0.22142 0.23046 0.23183 0.24858 0.26984 Alpha virt. eigenvalues -- 0.28605 0.31578 0.39742 0.42298 0.44217 Alpha virt. eigenvalues -- 0.49152 0.51825 0.53682 0.54608 0.55398 Alpha virt. eigenvalues -- 0.55836 0.59387 0.61636 0.67156 0.70910 Alpha virt. eigenvalues -- 0.74938 0.75134 0.75581 0.77635 0.79186 Alpha virt. eigenvalues -- 0.80607 0.82491 0.84132 0.84918 0.86505 Alpha virt. eigenvalues -- 0.88819 0.89825 0.94676 0.99027 1.02346 Alpha virt. eigenvalues -- 1.04854 1.07107 1.10996 1.23967 1.26761 Alpha virt. eigenvalues -- 1.29640 1.31472 1.32263 1.34818 1.42245 Alpha virt. eigenvalues -- 1.43296 1.46766 1.50051 1.54273 1.64607 Alpha virt. eigenvalues -- 1.67109 1.74489 1.76840 1.77106 1.82303 Alpha virt. eigenvalues -- 1.84955 1.88794 1.94947 1.98568 2.05319 Alpha virt. eigenvalues -- 2.06251 2.29535 2.36113 2.44021 2.49809 Alpha virt. eigenvalues -- 2.68453 2.70984 2.79004 2.79925 2.81043 Alpha virt. eigenvalues -- 2.84503 3.08801 3.20440 3.26388 3.27613 Alpha virt. eigenvalues -- 3.32267 3.33486 3.36666 3.39848 3.40636 Alpha virt. eigenvalues -- 3.48358 3.51341 3.54581 3.65425 3.74460 Alpha virt. eigenvalues -- 3.89362 3.92963 3.93150 3.95615 4.04192 Alpha virt. eigenvalues -- 4.48943 4.59462 4.85646 4.85850 4.89230 Alpha virt. eigenvalues -- 4.90331 4.98856 4.99301 5.01203 5.01310 Alpha virt. eigenvalues -- 5.05427 5.05771 5.16415 5.18544 5.28491 Alpha virt. eigenvalues -- 5.35098 5.43042 5.53679 5.58631 5.82995 Alpha virt. eigenvalues -- 23.98139 24.05244 35.51509 35.54450 35.63216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832117 0.445061 -0.132046 -0.119507 0.377601 0.015305 2 N 0.445061 6.699022 0.280438 -0.081367 0.017118 0.006571 3 N -0.132046 0.280438 6.346089 0.302344 -0.012196 -0.055686 4 C -0.119507 -0.081367 0.302344 4.980841 0.397043 0.428850 5 N 0.377601 0.017118 -0.012196 0.397043 6.685025 -0.046585 6 H 0.015305 0.006571 -0.055686 0.428850 -0.046585 0.528907 7 H 0.021667 -0.049723 0.374821 -0.043191 0.000482 0.000837 8 H 0.437128 -0.065113 0.016324 0.013519 -0.054315 -0.000048 7 8 1 C 0.021667 0.437128 2 N -0.049723 -0.065113 3 N 0.374821 0.016324 4 C -0.043191 0.013519 5 N 0.000482 -0.054315 6 H 0.000837 -0.000048 7 H 0.432417 -0.000006 8 H -0.000006 0.544927 Mulliken charges: 1 1 C 0.122674 2 N -0.252007 3 N -0.120089 4 C 0.121467 5 N -0.364172 6 H 0.121848 7 H 0.262694 8 H 0.107584 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230258 2 N -0.252007 3 N 0.142606 4 C 0.243315 5 N -0.364172 APT charges: 1 1 C 0.266997 2 N -0.270461 3 N -0.229385 4 C 0.282581 5 N -0.464456 6 H 0.087263 7 H 0.253105 8 H 0.074357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341354 2 N -0.270461 3 N 0.023720 4 C 0.369843 5 N -0.464456 Electronic spatial extent (au): = 266.8487 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0926 Y= 2.6636 Z= -0.0000 Tot= 2.8790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0296 YY= -24.6686 ZZ= -30.4070 XY= 5.8306 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6612 YY= 3.6998 ZZ= -2.0386 XY= 5.8306 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6488 YYY= 17.4273 ZZZ= -0.0000 XYY= -6.0125 XXY= 1.0132 XXZ= 0.0000 XZZ= 0.0030 YZZ= 1.1316 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5989 YYYY= -130.4686 ZZZZ= -31.9261 XXXY= 13.4798 XXXZ= 0.0000 YYYX= 9.6323 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7180 XXZZ= -35.8403 YYZZ= -34.0053 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3310 N-N= 1.656155211223D+02 E-N=-8.964521389479D+02 KE= 2.414335315412D+02 Exact polarizability: 48.973 1.205 48.701 -0.000 -0.000 28.286 Approx polarizability: 77.219 -0.250 79.905 -0.000 -0.000 41.659 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508898 -0.000676739 0.000000000 2 7 0.000774884 -0.000663018 -0.000000000 3 7 0.000386664 -0.000038407 0.000000000 4 6 0.000586544 0.000376381 0.000000000 5 7 -0.001204750 0.001212588 0.000000000 6 1 0.000100932 -0.000116092 -0.000000000 7 1 -0.000121978 -0.000011441 -0.000000000 8 1 -0.000013398 -0.000083271 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212588 RMS 0.000472637 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6687515435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000013 -0.000081 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326090755 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34789140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 7.93D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.30D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.37D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.74D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.51D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.87D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41148 -14.35061 -14.31570 -10.25283 -10.22689 Alpha occ. eigenvalues -- -1.09317 -0.90958 -0.84555 -0.65840 -0.63341 Alpha occ. eigenvalues -- -0.58263 -0.48297 -0.47611 -0.43875 -0.34520 Alpha occ. eigenvalues -- -0.31371 -0.29369 -0.28534 Alpha virt. eigenvalues -- -0.01446 -0.00690 0.02414 0.02910 0.03005 Alpha virt. eigenvalues -- 0.05242 0.05989 0.06207 0.07926 0.09393 Alpha virt. eigenvalues -- 0.12104 0.13216 0.14497 0.16378 0.16836 Alpha virt. eigenvalues -- 0.18390 0.19722 0.19942 0.20524 0.21498 Alpha virt. eigenvalues -- 0.22155 0.23053 0.23167 0.24855 0.26986 Alpha virt. eigenvalues -- 0.28635 0.31580 0.39777 0.42400 0.44287 Alpha virt. eigenvalues -- 0.49172 0.51841 0.53697 0.54606 0.55439 Alpha virt. eigenvalues -- 0.55879 0.59404 0.61631 0.67178 0.70985 Alpha virt. eigenvalues -- 0.74909 0.75124 0.75590 0.77660 0.79213 Alpha virt. eigenvalues -- 0.80610 0.82483 0.84146 0.84901 0.86480 Alpha virt. eigenvalues -- 0.88818 0.89776 0.94738 0.99079 1.02301 Alpha virt. eigenvalues -- 1.05012 1.07067 1.10935 1.24021 1.26743 Alpha virt. eigenvalues -- 1.29688 1.31416 1.32357 1.34749 1.42381 Alpha virt. eigenvalues -- 1.43328 1.46683 1.50218 1.54176 1.64592 Alpha virt. eigenvalues -- 1.66966 1.74516 1.76978 1.77274 1.82365 Alpha virt. eigenvalues -- 1.84917 1.88922 1.94986 1.98561 2.05391 Alpha virt. eigenvalues -- 2.06207 2.29649 2.35977 2.43966 2.49718 Alpha virt. eigenvalues -- 2.68498 2.70945 2.79039 2.79979 2.81136 Alpha virt. eigenvalues -- 2.84308 3.08975 3.20347 3.26431 3.27585 Alpha virt. eigenvalues -- 3.32302 3.33487 3.36696 3.39858 3.40531 Alpha virt. eigenvalues -- 3.48569 3.51522 3.54786 3.65290 3.74461 Alpha virt. eigenvalues -- 3.89333 3.93098 3.93267 3.95641 4.04247 Alpha virt. eigenvalues -- 4.48895 4.59189 4.85633 4.85911 4.89227 Alpha virt. eigenvalues -- 4.90398 4.98921 4.99425 5.01265 5.01342 Alpha virt. eigenvalues -- 5.05527 5.05749 5.16418 5.18471 5.28538 Alpha virt. eigenvalues -- 5.35301 5.43344 5.53594 5.58616 5.83479 Alpha virt. eigenvalues -- 23.98292 24.05523 35.51558 35.54473 35.63369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831084 0.443972 -0.131023 -0.118436 0.377514 0.015174 2 N 0.443972 6.697189 0.282664 -0.081006 0.017189 0.006369 3 N -0.131023 0.282664 6.346761 0.298961 -0.012451 -0.055407 4 C -0.118436 -0.081006 0.298961 4.982217 0.398209 0.429082 5 N 0.377514 0.017189 -0.012451 0.398209 6.684575 -0.046682 6 H 0.015174 0.006369 -0.055407 0.429082 -0.046682 0.528187 7 H 0.021583 -0.050076 0.374878 -0.042961 0.000527 0.000867 8 H 0.437394 -0.064861 0.016066 0.013417 -0.054353 -0.000040 7 8 1 C 0.021583 0.437394 2 N -0.050076 -0.064861 3 N 0.374878 0.016066 4 C -0.042961 0.013417 5 N 0.000527 -0.054353 6 H 0.000867 -0.000040 7 H 0.432464 0.000005 8 H 0.000005 0.544375 Mulliken charges: 1 1 C 0.122739 2 N -0.251440 3 N -0.120449 4 C 0.120517 5 N -0.364528 6 H 0.122451 7 H 0.262714 8 H 0.107997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230736 2 N -0.251440 3 N 0.142265 4 C 0.242968 5 N -0.364528 APT charges: 1 1 C 0.267456 2 N -0.271064 3 N -0.228142 4 C 0.281900 5 N -0.466506 6 H 0.088167 7 H 0.253056 8 H 0.075133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342589 2 N -0.271064 3 N 0.024913 4 C 0.370067 5 N -0.466506 Electronic spatial extent (au): = 266.7149 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0907 Y= 2.6567 Z= -0.0000 Tot= 2.8719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0014 YY= -24.6566 ZZ= -30.4038 XY= 5.8376 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6475 YY= 3.6973 ZZ= -2.0499 XY= 5.8376 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7043 YYY= 17.3811 ZZZ= -0.0000 XYY= -6.0661 XXY= 0.9969 XXZ= -0.0000 XZZ= -0.0003 YZZ= 1.1310 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.3718 YYYY= -130.3224 ZZZZ= -31.9245 XXXY= 13.3665 XXXZ= -0.0000 YYYX= 9.4814 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6721 XXZZ= -35.8337 YYZZ= -33.9898 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3760 N-N= 1.656687515435D+02 E-N=-8.965660382497D+02 KE= 2.414380837217D+02 Exact polarizability: 48.989 1.220 48.698 0.000 0.000 28.288 Approx polarizability: 77.211 -0.128 79.839 0.000 0.000 41.652 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504557 0.000675694 0.000000000 2 7 -0.000777861 0.000666174 -0.000000000 3 7 -0.000387523 0.000043638 -0.000000000 4 6 -0.000582755 -0.000378584 0.000000000 5 7 0.001210965 -0.001214146 0.000000000 6 1 -0.000103274 0.000114653 0.000000000 7 1 0.000122577 0.000009198 -0.000000000 8 1 0.000013313 0.000083373 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214146 RMS 0.000473535 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6585839812 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000108 0.000036 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326090375 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34907977D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.88D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.00D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.30D-04 5.15D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.73D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.49D-12 4.79D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.86D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41166 -14.35050 -14.31614 -10.25284 -10.22692 Alpha occ. eigenvalues -- -1.09337 -0.91000 -0.84525 -0.65857 -0.63354 Alpha occ. eigenvalues -- -0.58257 -0.48299 -0.47622 -0.43818 -0.34521 Alpha occ. eigenvalues -- -0.31400 -0.29422 -0.28509 Alpha virt. eigenvalues -- -0.01439 -0.00698 0.02403 0.02916 0.03007 Alpha virt. eigenvalues -- 0.05242 0.05977 0.06212 0.07928 0.09395 Alpha virt. eigenvalues -- 0.12110 0.13209 0.14489 0.16409 0.16852 Alpha virt. eigenvalues -- 0.18402 0.19699 0.19940 0.20521 0.21495 Alpha virt. eigenvalues -- 0.22142 0.23068 0.23174 0.24855 0.26976 Alpha virt. eigenvalues -- 0.28648 0.31582 0.39783 0.42335 0.44285 Alpha virt. eigenvalues -- 0.49142 0.51839 0.53683 0.54608 0.55415 Alpha virt. eigenvalues -- 0.55885 0.59396 0.61633 0.67191 0.70925 Alpha virt. eigenvalues -- 0.74938 0.75139 0.75572 0.77644 0.79193 Alpha virt. eigenvalues -- 0.80620 0.82489 0.84141 0.84895 0.86494 Alpha virt. eigenvalues -- 0.88817 0.89823 0.94715 0.99067 1.02300 Alpha virt. eigenvalues -- 1.04942 1.07082 1.10974 1.23999 1.26764 Alpha virt. eigenvalues -- 1.29656 1.31442 1.32333 1.34815 1.42300 Alpha virt. eigenvalues -- 1.43289 1.46778 1.50122 1.54202 1.64619 Alpha virt. eigenvalues -- 1.67078 1.74530 1.76915 1.77175 1.82374 Alpha virt. eigenvalues -- 1.84919 1.88834 1.94968 1.98605 2.05360 Alpha virt. eigenvalues -- 2.06259 2.29620 2.36073 2.43990 2.49778 Alpha virt. eigenvalues -- 2.68467 2.70975 2.79010 2.79961 2.81093 Alpha virt. eigenvalues -- 2.84427 3.08951 3.20412 3.26432 3.27596 Alpha virt. eigenvalues -- 3.32306 3.33521 3.36683 3.39844 3.40620 Alpha virt. eigenvalues -- 3.48498 3.51445 3.54639 3.65411 3.74451 Alpha virt. eigenvalues -- 3.89439 3.93037 3.93199 3.95663 4.04328 Alpha virt. eigenvalues -- 4.48955 4.59206 4.85580 4.85872 4.89170 Alpha virt. eigenvalues -- 4.90390 4.98906 4.99328 5.01286 5.01296 Alpha virt. eigenvalues -- 5.05502 5.05781 5.16408 5.18324 5.28531 Alpha virt. eigenvalues -- 5.35228 5.43135 5.53778 5.58692 5.83438 Alpha virt. eigenvalues -- 23.98233 24.05378 35.51600 35.54420 35.63299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831681 0.445187 -0.131165 -0.119256 0.376826 0.015303 2 N 0.445187 6.697829 0.281876 -0.081783 0.017036 0.006511 3 N -0.131165 0.281876 6.345055 0.301049 -0.012125 -0.055529 4 C -0.119256 -0.081783 0.301049 4.981329 0.398657 0.428878 5 N 0.376826 0.017036 -0.012125 0.398657 6.684106 -0.046660 6 H 0.015303 0.006511 -0.055529 0.428878 -0.046660 0.528813 7 H 0.021568 -0.050063 0.375211 -0.043078 0.000451 0.000840 8 H 0.437278 -0.065038 0.016157 0.013469 -0.054283 -0.000045 7 8 1 C 0.021568 0.437278 2 N -0.050063 -0.065038 3 N 0.375211 0.016157 4 C -0.043078 0.013469 5 N 0.000451 -0.054283 6 H 0.000840 -0.000045 7 H 0.432004 0.000003 8 H 0.000003 0.544632 Mulliken charges: 1 1 C 0.122577 2 N -0.251555 3 N -0.120530 4 C 0.120735 5 N -0.364008 6 H 0.121888 7 H 0.263065 8 H 0.107827 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230404 2 N -0.251555 3 N 0.142535 4 C 0.242623 5 N -0.364008 APT charges: 1 1 C 0.267010 2 N -0.271904 3 N -0.228879 4 C 0.282192 5 N -0.464476 6 H 0.087308 7 H 0.253929 8 H 0.074819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341829 2 N -0.271904 3 N 0.025050 4 C 0.369501 5 N -0.464476 Electronic spatial extent (au): = 266.7451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0861 Y= 2.6639 Z= -0.0000 Tot= 2.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0311 YY= -24.6427 ZZ= -30.4046 XY= 5.8254 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6717 YY= 3.7168 ZZ= -2.0451 XY= 5.8254 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6441 YYY= 17.4552 ZZZ= -0.0000 XYY= -6.0560 XXY= 0.9901 XXZ= -0.0000 XZZ= 0.0009 YZZ= 1.1319 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.3656 YYYY= -130.4155 ZZZZ= -31.9256 XXXY= 13.4214 XXXZ= -0.0000 YYYX= 9.5297 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6804 XXZZ= -35.8082 YYZZ= -34.0174 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3519 N-N= 1.656585839812D+02 E-N=-8.965423626615D+02 KE= 2.414371024444D+02 Exact polarizability: 48.963 1.209 48.704 0.000 0.000 28.288 Approx polarizability: 77.132 -0.190 79.908 0.000 0.000 41.657 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243826 0.000451559 -0.000000000 2 7 -0.001599925 0.000114518 -0.000000000 3 7 0.000391476 -0.001233490 0.000000000 4 6 0.001012072 0.000017819 0.000000000 5 7 0.000144628 0.000746666 -0.000000000 6 1 0.000073478 0.000051970 -0.000000000 7 1 0.000109892 -0.000088247 0.000000000 8 1 0.000112204 -0.000060795 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599925 RMS 0.000506551 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6257139689 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000108 -0.000036 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326090378 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34712431D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.22D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.10D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.34D-04 5.11D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.35D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.72D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.48D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.81D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41133 -14.35107 -14.31594 -10.25294 -10.22708 Alpha occ. eigenvalues -- -1.09292 -0.90952 -0.84576 -0.65807 -0.63333 Alpha occ. eigenvalues -- -0.58261 -0.48267 -0.47600 -0.43828 -0.34565 Alpha occ. eigenvalues -- -0.31360 -0.29431 -0.28549 Alpha virt. eigenvalues -- -0.01456 -0.00693 0.02397 0.02913 0.03005 Alpha virt. eigenvalues -- 0.05238 0.05977 0.06205 0.07940 0.09391 Alpha virt. eigenvalues -- 0.12104 0.13218 0.14491 0.16362 0.16813 Alpha virt. eigenvalues -- 0.18380 0.19737 0.19940 0.20531 0.21494 Alpha virt. eigenvalues -- 0.22154 0.23030 0.23176 0.24858 0.26994 Alpha virt. eigenvalues -- 0.28592 0.31576 0.39737 0.42361 0.44219 Alpha virt. eigenvalues -- 0.49182 0.51827 0.53696 0.54606 0.55423 Alpha virt. eigenvalues -- 0.55830 0.59394 0.61634 0.67144 0.70970 Alpha virt. eigenvalues -- 0.74909 0.75119 0.75600 0.77651 0.79206 Alpha virt. eigenvalues -- 0.80598 0.82485 0.84138 0.84924 0.86490 Alpha virt. eigenvalues -- 0.88820 0.89778 0.94700 0.99040 1.02348 Alpha virt. eigenvalues -- 1.04925 1.07093 1.10956 1.23990 1.26740 Alpha virt. eigenvalues -- 1.29672 1.31446 1.32290 1.34749 1.42326 Alpha virt. eigenvalues -- 1.43334 1.46672 1.50148 1.54247 1.64577 Alpha virt. eigenvalues -- 1.67000 1.74476 1.76904 1.77205 1.82295 Alpha virt. eigenvalues -- 1.84953 1.88883 1.94964 1.98523 2.05349 Alpha virt. eigenvalues -- 2.06199 2.29566 2.36018 2.43995 2.49748 Alpha virt. eigenvalues -- 2.68484 2.70955 2.79034 2.79942 2.81088 Alpha virt. eigenvalues -- 2.84381 3.08828 3.20376 3.26386 3.27602 Alpha virt. eigenvalues -- 3.32264 3.33450 3.36680 3.39862 3.40548 Alpha virt. eigenvalues -- 3.48427 3.51419 3.54728 3.65304 3.74471 Alpha virt. eigenvalues -- 3.89256 3.93023 3.93218 3.95593 4.04112 Alpha virt. eigenvalues -- 4.48885 4.59444 4.85699 4.85889 4.89287 Alpha virt. eigenvalues -- 4.90339 4.98872 4.99399 5.01261 5.01279 Alpha virt. eigenvalues -- 5.05452 5.05738 5.16420 5.18696 5.28498 Alpha virt. eigenvalues -- 5.35172 5.43251 5.53490 5.58559 5.83037 Alpha virt. eigenvalues -- 23.98198 24.05388 35.51468 35.54504 35.63285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831514 0.443851 -0.131906 -0.118680 0.378284 0.015176 2 N 0.443851 6.698365 0.281242 -0.080600 0.017271 0.006428 3 N -0.131906 0.281242 6.347768 0.300279 -0.012526 -0.055563 4 C -0.118680 -0.080600 0.300279 4.981698 0.396601 0.429055 5 N 0.378284 0.017271 -0.012526 0.396601 6.685499 -0.046608 6 H 0.015176 0.006428 -0.055563 0.429055 -0.046608 0.528280 7 H 0.021682 -0.049737 0.374491 -0.043076 0.000558 0.000865 8 H 0.437245 -0.064936 0.016234 0.013467 -0.054386 -0.000043 7 8 1 C 0.021682 0.437245 2 N -0.049737 -0.064936 3 N 0.374491 0.016234 4 C -0.043076 0.013467 5 N 0.000558 -0.054386 6 H 0.000865 -0.000043 7 H 0.432879 -0.000004 8 H -0.000004 0.544668 Mulliken charges: 1 1 C 0.122834 2 N -0.251885 3 N -0.120019 4 C 0.121256 5 N -0.364694 6 H 0.122409 7 H 0.262342 8 H 0.107755 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230590 2 N -0.251885 3 N 0.142324 4 C 0.243666 5 N -0.364694 APT charges: 1 1 C 0.267446 2 N -0.269622 3 N -0.228655 4 C 0.282292 5 N -0.466486 6 H 0.088121 7 H 0.252233 8 H 0.074671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342117 2 N -0.269622 3 N 0.023578 4 C 0.370413 5 N -0.466486 Electronic spatial extent (au): = 266.8186 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0971 Y= 2.6565 Z= -0.0000 Tot= 2.8742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9998 YY= -24.6826 ZZ= -30.4062 XY= 5.8428 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6370 YY= 3.6803 ZZ= -2.0433 XY= 5.8428 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7089 YYY= 17.3535 ZZZ= 0.0000 XYY= -6.0226 XXY= 1.0202 XXZ= -0.0000 XZZ= 0.0018 YZZ= 1.1307 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6049 YYYY= -130.3754 ZZZZ= -31.9249 XXXY= 13.4250 XXXZ= 0.0000 YYYX= 9.5837 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.7098 XXZZ= -35.8658 YYZZ= -33.9777 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3552 N-N= 1.656257139689D+02 E-N=-8.964758751040D+02 KE= 2.414345269177D+02 Exact polarizability: 48.999 1.216 48.695 -0.000 0.000 28.286 Approx polarizability: 77.298 -0.188 79.835 -0.000 0.000 41.654 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238678 -0.000452973 0.000000000 2 7 0.001593678 -0.000117173 -0.000000000 3 7 -0.000387478 0.001238768 0.000000000 4 6 -0.001007887 -0.000017754 0.000000000 5 7 -0.000142719 -0.000750778 -0.000000000 6 1 -0.000073463 -0.000052486 0.000000000 7 1 -0.000110123 0.000089096 -0.000000000 8 1 -0.000110687 0.000063298 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593678 RMS 0.000506007 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.7077263731 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000125 0.000118 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326089239 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.35050551D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.78D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.88D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.05D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.21D-04 5.18D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.35D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.76D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.54D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.89D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.79D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.97 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41152 -14.35058 -14.31609 -10.25275 -10.22688 Alpha occ. eigenvalues -- -1.09402 -0.90986 -0.84558 -0.65832 -0.63387 Alpha occ. eigenvalues -- -0.58253 -0.48294 -0.47654 -0.43839 -0.34530 Alpha occ. eigenvalues -- -0.31386 -0.29422 -0.28517 Alpha virt. eigenvalues -- -0.01413 -0.00700 0.02391 0.02921 0.03009 Alpha virt. eigenvalues -- 0.05237 0.05974 0.06215 0.07937 0.09395 Alpha virt. eigenvalues -- 0.12106 0.13210 0.14517 0.16432 0.16848 Alpha virt. eigenvalues -- 0.18388 0.19729 0.19944 0.20521 0.21493 Alpha virt. eigenvalues -- 0.22143 0.23048 0.23188 0.24859 0.26985 Alpha virt. eigenvalues -- 0.28685 0.31577 0.39814 0.42373 0.44242 Alpha virt. eigenvalues -- 0.49197 0.51831 0.53713 0.54612 0.55431 Alpha virt. eigenvalues -- 0.55839 0.59388 0.61651 0.67187 0.70947 Alpha virt. eigenvalues -- 0.74937 0.75129 0.75570 0.77655 0.79189 Alpha virt. eigenvalues -- 0.80615 0.82485 0.84140 0.84929 0.86495 Alpha virt. eigenvalues -- 0.88817 0.89805 0.94674 0.99083 1.02290 Alpha virt. eigenvalues -- 1.04997 1.07105 1.10981 1.23939 1.26744 Alpha virt. eigenvalues -- 1.29694 1.31424 1.32352 1.34800 1.42355 Alpha virt. eigenvalues -- 1.43356 1.46703 1.50167 1.54280 1.64653 Alpha virt. eigenvalues -- 1.67044 1.74555 1.76923 1.77235 1.82391 Alpha virt. eigenvalues -- 1.84942 1.88807 1.95022 1.98611 2.05373 Alpha virt. eigenvalues -- 2.06253 2.29535 2.36136 2.44111 2.49887 Alpha virt. eigenvalues -- 2.68531 2.70955 2.79067 2.79964 2.81099 Alpha virt. eigenvalues -- 2.84442 3.08834 3.20395 3.26420 3.27605 Alpha virt. eigenvalues -- 3.32288 3.33533 3.36690 3.39854 3.40581 Alpha virt. eigenvalues -- 3.48549 3.51412 3.54768 3.65305 3.74444 Alpha virt. eigenvalues -- 3.89446 3.93038 3.93199 3.95717 4.04427 Alpha virt. eigenvalues -- 4.48912 4.59415 4.85616 4.85881 4.89223 Alpha virt. eigenvalues -- 4.90370 4.98929 4.99387 5.01171 5.01286 Alpha virt. eigenvalues -- 5.05462 5.05740 5.16344 5.18331 5.28595 Alpha virt. eigenvalues -- 5.35212 5.43134 5.53982 5.58708 5.83673 Alpha virt. eigenvalues -- 23.98215 24.05453 35.51718 35.54455 35.63328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831802 0.445031 -0.132333 -0.118911 0.377730 0.015204 2 N 0.445031 6.696896 0.282957 -0.081361 0.017097 0.006567 3 N -0.132333 0.282957 6.344126 0.300709 -0.012083 -0.055795 4 C -0.118911 -0.081361 0.300709 4.983265 0.396730 0.429117 5 N 0.377730 0.017097 -0.012083 0.396730 6.685267 -0.046468 6 H 0.015204 0.006567 -0.055795 0.429117 -0.046468 0.528497 7 H 0.021754 -0.050330 0.374998 -0.043346 0.000499 0.000850 8 H 0.437293 -0.065154 0.016261 0.013443 -0.054177 -0.000043 7 8 1 C 0.021754 0.437293 2 N -0.050330 -0.065154 3 N 0.374998 0.016261 4 C -0.043346 0.013443 5 N 0.000499 -0.054177 6 H 0.000850 -0.000043 7 H 0.433071 -0.000000 8 H -0.000000 0.544599 Mulliken charges: 1 1 C 0.122430 2 N -0.251703 3 N -0.118840 4 C 0.120354 5 N -0.364594 6 H 0.122071 7 H 0.262505 8 H 0.107778 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230208 2 N -0.251703 3 N 0.143664 4 C 0.242424 5 N -0.364594 APT charges: 1 1 C 0.266337 2 N -0.272101 3 N -0.225903 4 C 0.280570 5 N -0.464080 6 H 0.087842 7 H 0.252533 8 H 0.074804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341141 2 N -0.272101 3 N 0.026630 4 C 0.368411 5 N -0.464080 Electronic spatial extent (au): = 266.6283 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0855 Y= 2.6672 Z= 0.0000 Tot= 2.8797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0111 YY= -24.6729 ZZ= -30.4014 XY= 5.8387 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6493 YY= 3.6889 ZZ= -2.0396 XY= 5.8387 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6366 YYY= 17.3983 ZZZ= 0.0000 XYY= -6.0334 XXY= 1.0169 XXZ= 0.0000 XZZ= -0.0032 YZZ= 1.1398 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4193 YYYY= -130.4229 ZZZZ= -31.9202 XXXY= 13.4662 XXXZ= -0.0000 YYYX= 9.5318 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6301 XXZZ= -35.8241 YYZZ= -33.9727 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3604 N-N= 1.657077263731D+02 E-N=-8.966425409158D+02 KE= 2.414419751256D+02 Exact polarizability: 48.969 1.226 48.670 0.000 0.000 28.284 Approx polarizability: 77.181 -0.160 79.782 0.000 0.000 41.650 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342894 -0.000238941 0.000000000 2 7 -0.001351288 -0.000728725 0.000000000 3 7 0.000713128 0.001755416 -0.000000000 4 6 -0.000100409 -0.000347175 0.000000000 5 7 -0.000000135 -0.000065439 -0.000000000 6 1 0.000110278 -0.000375464 0.000000000 7 1 0.000109542 0.000135860 0.000000000 8 1 0.000175990 -0.000135531 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755416 RMS 0.000519998 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.5766646428 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000125 -0.000118 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326089293 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34576688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.80D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.08D-01 8.07D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.43D-04 5.09D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.70D-09 1.32D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.43D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.77D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41147 -14.35098 -14.31599 -10.25303 -10.22711 Alpha occ. eigenvalues -- -1.09228 -0.90966 -0.84543 -0.65832 -0.63299 Alpha occ. eigenvalues -- -0.58265 -0.48272 -0.47568 -0.43807 -0.34556 Alpha occ. eigenvalues -- -0.31374 -0.29432 -0.28540 Alpha virt. eigenvalues -- -0.01481 -0.00691 0.02409 0.02908 0.03004 Alpha virt. eigenvalues -- 0.05242 0.05980 0.06202 0.07931 0.09392 Alpha virt. eigenvalues -- 0.12108 0.13217 0.14462 0.16338 0.16818 Alpha virt. eigenvalues -- 0.18393 0.19708 0.19936 0.20531 0.21496 Alpha virt. eigenvalues -- 0.22153 0.23052 0.23162 0.24854 0.26984 Alpha virt. eigenvalues -- 0.28556 0.31581 0.39707 0.42324 0.44262 Alpha virt. eigenvalues -- 0.49127 0.51835 0.53667 0.54602 0.55406 Alpha virt. eigenvalues -- 0.55876 0.59403 0.61616 0.67148 0.70948 Alpha virt. eigenvalues -- 0.74909 0.75129 0.75601 0.77640 0.79210 Alpha virt. eigenvalues -- 0.80602 0.82490 0.84138 0.84890 0.86490 Alpha virt. eigenvalues -- 0.88820 0.89796 0.94740 0.99023 1.02357 Alpha virt. eigenvalues -- 1.04870 1.07069 1.10948 1.24048 1.26762 Alpha virt. eigenvalues -- 1.29634 1.31464 1.32271 1.34766 1.42272 Alpha virt. eigenvalues -- 1.43269 1.46746 1.50102 1.54170 1.64547 Alpha virt. eigenvalues -- 1.67032 1.74446 1.76900 1.77148 1.82284 Alpha virt. eigenvalues -- 1.84922 1.88912 1.94911 1.98516 2.05338 Alpha virt. eigenvalues -- 2.06206 2.29650 2.35955 2.43874 2.49643 Alpha virt. eigenvalues -- 2.68420 2.70974 2.78976 2.79940 2.81081 Alpha virt. eigenvalues -- 2.84365 3.08942 3.20392 3.26398 3.27592 Alpha virt. eigenvalues -- 3.32282 3.33439 3.36673 3.39855 3.40585 Alpha virt. eigenvalues -- 3.48375 3.51453 3.54600 3.65411 3.74478 Alpha virt. eigenvalues -- 3.89246 3.93023 3.93218 3.95539 4.04016 Alpha virt. eigenvalues -- 4.48928 4.59234 4.85652 4.85884 4.89234 Alpha virt. eigenvalues -- 4.90363 4.98850 4.99339 5.01289 5.01368 Alpha virt. eigenvalues -- 5.05492 5.05776 5.16475 5.18703 5.28433 Alpha virt. eigenvalues -- 5.35187 5.43250 5.53275 5.58547 5.82817 Alpha virt. eigenvalues -- 23.98216 24.05313 35.51355 35.54468 35.63257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831391 0.444004 -0.130735 -0.119026 0.377385 0.015274 2 N 0.444004 6.699298 0.280156 -0.081016 0.017212 0.006374 3 N -0.130735 0.280156 6.348692 0.300619 -0.012567 -0.055299 4 C -0.119026 -0.081016 0.300619 4.979781 0.398522 0.428814 5 N 0.377385 0.017212 -0.012567 0.398522 6.684333 -0.046801 6 H 0.015274 0.006374 -0.055299 0.428814 -0.046801 0.528597 7 H 0.021496 -0.049472 0.374706 -0.042809 0.000510 0.000855 8 H 0.437230 -0.064821 0.016130 0.013492 -0.054491 -0.000045 7 8 1 C 0.021496 0.437230 2 N -0.049472 -0.064821 3 N 0.374706 0.016130 4 C -0.042809 0.013492 5 N 0.000510 -0.054491 6 H 0.000855 -0.000045 7 H 0.431814 -0.000001 8 H -0.000001 0.544701 Mulliken charges: 1 1 C 0.122980 2 N -0.251735 3 N -0.121702 4 C 0.121622 5 N -0.364103 6 H 0.122232 7 H 0.262902 8 H 0.107804 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230784 2 N -0.251735 3 N 0.141200 4 C 0.243854 5 N -0.364103 APT charges: 1 1 C 0.268106 2 N -0.269422 3 N -0.231621 4 C 0.283900 5 N -0.466869 6 H 0.087592 7 H 0.253625 8 H 0.074689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342795 2 N -0.269422 3 N 0.022004 4 C 0.371492 5 N -0.466869 Electronic spatial extent (au): = 266.9355 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0977 Y= 2.6531 Z= -0.0000 Tot= 2.8713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0199 YY= -24.6523 ZZ= -30.4094 XY= 5.8294 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6594 YY= 3.7082 ZZ= -2.0488 XY= 5.8294 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7161 YYY= 17.4102 ZZZ= -0.0000 XYY= -6.0451 XXY= 0.9933 XXZ= -0.0000 XZZ= 0.0059 YZZ= 1.1228 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5515 YYYY= -130.3681 ZZZZ= -31.9304 XXXY= 13.3794 XXXZ= 0.0000 YYYX= 9.5817 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7601 XXZZ= -35.8499 YYZZ= -34.0224 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.3468 N-N= 1.655766646428D+02 E-N=-8.963758941638D+02 KE= 2.414296869646D+02 Exact polarizability: 48.993 1.200 48.730 -0.000 -0.000 28.290 Approx polarizability: 77.249 -0.217 79.962 -0.000 -0.000 41.661 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348293 0.000235545 0.000000000 2 7 0.001327101 0.000710026 0.000000000 3 7 -0.000689341 -0.001737762 0.000000000 4 6 0.000112694 0.000351581 0.000000000 5 7 -0.000001122 0.000063699 0.000000000 6 1 -0.000118801 0.000372799 -0.000000000 7 1 -0.000107148 -0.000133513 -0.000000000 8 1 -0.000175090 0.000137625 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737762 RMS 0.000512733 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6859559489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000135 0.000029 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000009 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326088304 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34754551D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.78D+01 4.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.06D-01 8.08D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.34D-04 5.10D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.63D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.65D-09 1.30D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.37D-12 4.73D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.73D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.97 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41155 -14.35073 -14.31582 -10.25264 -10.22703 Alpha occ. eigenvalues -- -1.09336 -0.90978 -0.84583 -0.65844 -0.63365 Alpha occ. eigenvalues -- -0.58258 -0.48289 -0.47632 -0.43835 -0.34542 Alpha occ. eigenvalues -- -0.31380 -0.29407 -0.28533 Alpha virt. eigenvalues -- -0.01434 -0.00711 0.02408 0.02925 0.03005 Alpha virt. eigenvalues -- 0.05233 0.05977 0.06207 0.07951 0.09392 Alpha virt. eigenvalues -- 0.12108 0.13218 0.14466 0.16389 0.16827 Alpha virt. eigenvalues -- 0.18378 0.19742 0.19938 0.20533 0.21497 Alpha virt. eigenvalues -- 0.22146 0.23094 0.23165 0.24903 0.26997 Alpha virt. eigenvalues -- 0.28602 0.31582 0.39800 0.42440 0.44227 Alpha virt. eigenvalues -- 0.49199 0.51825 0.53647 0.54605 0.55426 Alpha virt. eigenvalues -- 0.55849 0.59401 0.61654 0.67151 0.70957 Alpha virt. eigenvalues -- 0.74933 0.75145 0.75578 0.77655 0.79211 Alpha virt. eigenvalues -- 0.80632 0.82490 0.84137 0.84937 0.86520 Alpha virt. eigenvalues -- 0.88829 0.89804 0.94710 0.99039 1.02351 Alpha virt. eigenvalues -- 1.04936 1.07103 1.10983 1.23966 1.26786 Alpha virt. eigenvalues -- 1.29708 1.31507 1.32322 1.34818 1.42340 Alpha virt. eigenvalues -- 1.43357 1.46768 1.50125 1.54169 1.64568 Alpha virt. eigenvalues -- 1.67078 1.74500 1.76947 1.77215 1.82335 Alpha virt. eigenvalues -- 1.84957 1.88829 1.94937 1.98553 2.05364 Alpha virt. eigenvalues -- 2.06323 2.29553 2.36213 2.44100 2.49870 Alpha virt. eigenvalues -- 2.68454 2.70926 2.79055 2.79965 2.81104 Alpha virt. eigenvalues -- 2.84463 3.08868 3.20393 3.26375 3.27589 Alpha virt. eigenvalues -- 3.32248 3.33570 3.36664 3.39877 3.40593 Alpha virt. eigenvalues -- 3.48401 3.51484 3.54669 3.65399 3.74499 Alpha virt. eigenvalues -- 3.89361 3.93025 3.93247 3.95635 4.04243 Alpha virt. eigenvalues -- 4.49002 4.59384 4.85679 4.85895 4.89203 Alpha virt. eigenvalues -- 4.90366 4.98912 4.99445 5.01298 5.01317 Alpha virt. eigenvalues -- 5.05469 5.05794 5.16418 5.18641 5.28795 Alpha virt. eigenvalues -- 5.35175 5.43228 5.53628 5.58631 5.83376 Alpha virt. eigenvalues -- 23.98300 24.05473 35.51506 35.54473 35.63410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830838 0.443760 -0.130967 -0.118775 0.378270 0.015156 2 N 0.443760 6.701348 0.280773 -0.081772 0.017162 0.006609 3 N -0.130967 0.280773 6.344549 0.301404 -0.012439 -0.055916 4 C -0.118775 -0.081772 0.301404 4.981543 0.397203 0.429256 5 N 0.378270 0.017162 -0.012439 0.397203 6.684815 -0.046609 6 H 0.015156 0.006609 -0.055916 0.429256 -0.046609 0.528983 7 H 0.021637 -0.049691 0.374855 -0.043349 0.000490 0.000823 8 H 0.437228 -0.064864 0.016187 0.013516 -0.054463 -0.000043 7 8 1 C 0.021637 0.437228 2 N -0.049691 -0.064864 3 N 0.374855 0.016187 4 C -0.043349 0.013516 5 N 0.000490 -0.054463 6 H 0.000823 -0.000043 7 H 0.432400 0.000002 8 H 0.000002 0.544639 Mulliken charges: 1 1 C 0.122852 2 N -0.253324 3 N -0.118446 4 C 0.120974 5 N -0.364429 6 H 0.121742 7 H 0.262833 8 H 0.107798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230650 2 N -0.253324 3 N 0.144387 4 C 0.242716 5 N -0.364429 APT charges: 1 1 C 0.268637 2 N -0.271580 3 N -0.227809 4 C 0.282127 5 N -0.466634 6 H 0.087296 7 H 0.253124 8 H 0.074839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.343476 2 N -0.271580 3 N 0.025315 4 C 0.369423 5 N -0.466634 Electronic spatial extent (au): = 266.6664 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0975 Y= 2.6624 Z= 0.0000 Tot= 2.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0373 YY= -24.6446 ZZ= -30.4006 XY= 5.8593 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6765 YY= 3.7162 ZZ= -2.0398 XY= 5.8593 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6569 YYY= 17.3973 ZZZ= 0.0000 XYY= -5.9952 XXY= 1.0072 XXZ= 0.0000 XZZ= 0.0073 YZZ= 1.1343 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4421 YYYY= -130.3488 ZZZZ= -31.9141 XXXY= 13.3697 XXXZ= -0.0000 YYYX= 9.6235 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6670 XXZZ= -35.8060 YYZZ= -33.9944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3665 N-N= 1.656859559489D+02 E-N=-8.965996872217D+02 KE= 2.414408544248D+02 Exact polarizability: 48.956 1.229 48.686 -0.000 -0.000 28.275 Approx polarizability: 77.171 -0.159 79.805 0.000 -0.000 41.636 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500525 0.000643301 0.000000000 2 7 -0.000085874 -0.000060964 -0.000000000 3 7 -0.001210554 0.000408500 0.000000000 4 6 0.001392443 -0.000613426 -0.000000000 5 7 0.000883714 -0.000268563 0.000000000 6 1 0.000203330 -0.000278331 -0.000000000 7 1 -0.000504152 0.000006856 -0.000000000 8 1 -0.000178383 0.000162626 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392443 RMS 0.000496124 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.5984114423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000135 -0.000029 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326088351 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34866388D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.80D+01 4.22D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.08D-01 8.01D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.30D-04 5.13D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.68D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.81D-09 1.35D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.60D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.94D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41144 -14.35083 -14.31626 -10.25314 -10.22697 Alpha occ. eigenvalues -- -1.09292 -0.90974 -0.84518 -0.65819 -0.63322 Alpha occ. eigenvalues -- -0.58260 -0.48277 -0.47590 -0.43811 -0.34544 Alpha occ. eigenvalues -- -0.31380 -0.29447 -0.28524 Alpha virt. eigenvalues -- -0.01461 -0.00680 0.02392 0.02904 0.03008 Alpha virt. eigenvalues -- 0.05247 0.05977 0.06210 0.07916 0.09394 Alpha virt. eigenvalues -- 0.12106 0.13210 0.14514 0.16384 0.16835 Alpha virt. eigenvalues -- 0.18403 0.19693 0.19941 0.20519 0.21492 Alpha virt. eigenvalues -- 0.22150 0.23004 0.23184 0.24811 0.26973 Alpha virt. eigenvalues -- 0.28638 0.31576 0.39720 0.42258 0.44277 Alpha virt. eigenvalues -- 0.49125 0.51841 0.53732 0.54609 0.55411 Alpha virt. eigenvalues -- 0.55868 0.59390 0.61614 0.67183 0.70938 Alpha virt. eigenvalues -- 0.74913 0.75112 0.75593 0.77640 0.79188 Alpha virt. eigenvalues -- 0.80585 0.82485 0.84141 0.84882 0.86465 Alpha virt. eigenvalues -- 0.88808 0.89798 0.94705 0.99068 1.02295 Alpha virt. eigenvalues -- 1.04931 1.07071 1.10946 1.24023 1.26719 Alpha virt. eigenvalues -- 1.29619 1.31380 1.32301 1.34749 1.42288 Alpha virt. eigenvalues -- 1.43267 1.46682 1.50142 1.54281 1.64628 Alpha virt. eigenvalues -- 1.67005 1.74505 1.76871 1.77169 1.82341 Alpha virt. eigenvalues -- 1.84904 1.88890 1.94996 1.98574 2.05346 Alpha virt. eigenvalues -- 2.06135 2.29624 2.35878 2.43883 2.49662 Alpha virt. eigenvalues -- 2.68495 2.71001 2.78985 2.79939 2.81076 Alpha virt. eigenvalues -- 2.84345 3.08902 3.20394 3.26442 3.27609 Alpha virt. eigenvalues -- 3.32323 3.33403 3.36698 3.39831 3.40573 Alpha virt. eigenvalues -- 3.48532 3.51377 3.54704 3.65318 3.74423 Alpha virt. eigenvalues -- 3.89335 3.93035 3.93171 3.95621 4.04196 Alpha virt. eigenvalues -- 4.48839 4.59266 4.85594 4.85874 4.89249 Alpha virt. eigenvalues -- 4.90364 4.98866 4.99279 5.01228 5.01277 Alpha virt. eigenvalues -- 5.05486 5.05723 5.16416 5.18375 5.28239 Alpha virt. eigenvalues -- 5.35222 5.43162 5.53642 5.58615 5.83105 Alpha virt. eigenvalues -- 23.98133 24.05295 35.51562 35.54450 35.63177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832353 0.445266 -0.132093 -0.119161 0.376847 0.015321 2 N 0.445266 6.694900 0.282314 -0.080595 0.017145 0.006332 3 N -0.132093 0.282314 6.348281 0.299916 -0.012209 -0.055178 4 C -0.119161 -0.080595 0.299916 4.981493 0.398048 0.428676 5 N 0.376847 0.017145 -0.012209 0.398048 6.684780 -0.046657 6 H 0.015321 0.006332 -0.055178 0.428676 -0.046657 0.528112 7 H 0.021612 -0.050110 0.374846 -0.042805 0.000519 0.000880 8 H 0.437296 -0.065111 0.016203 0.013419 -0.054205 -0.000045 7 8 1 C 0.021612 0.437296 2 N -0.050110 -0.065111 3 N 0.374846 0.016203 4 C -0.042805 0.013419 5 N 0.000519 -0.054205 6 H 0.000880 -0.000045 7 H 0.432482 -0.000003 8 H -0.000003 0.544662 Mulliken charges: 1 1 C 0.122560 2 N -0.250142 3 N -0.122080 4 C 0.121010 5 N -0.364268 6 H 0.122558 7 H 0.262579 8 H 0.107784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230344 2 N -0.250142 3 N 0.140498 4 C 0.243568 5 N -0.364268 APT charges: 1 1 C 0.265817 2 N -0.269947 3 N -0.229721 4 C 0.282354 5 N -0.464331 6 H 0.088134 7 H 0.253041 8 H 0.074652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340469 2 N -0.269947 3 N 0.023320 4 C 0.370488 5 N -0.464331 Electronic spatial extent (au): = 266.8974 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0858 Y= 2.6579 Z= 0.0000 Tot= 2.8712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9936 YY= -24.6807 ZZ= -30.4102 XY= 5.8089 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6322 YY= 3.6808 ZZ= -2.0487 XY= 5.8089 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6963 YYY= 17.4110 ZZZ= 0.0000 XYY= -6.0833 XXY= 1.0032 XXZ= 0.0000 XZZ= -0.0045 YZZ= 1.1283 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5285 YYYY= -130.4426 ZZZZ= -31.9365 XXXY= 13.4764 XXXZ= -0.0000 YYYX= 9.4901 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.7229 XXZZ= -35.8680 YYZZ= -34.0007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3405 N-N= 1.655984114423D+02 E-N=-8.964187218997D+02 KE= 2.414308063355D+02 Exact polarizability: 49.006 1.196 48.713 0.000 0.000 28.299 Approx polarizability: 77.260 -0.219 79.939 0.000 0.000 41.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492863 -0.000647740 0.000000000 2 7 0.000083393 0.000061898 0.000000000 3 7 0.001188902 -0.000374860 -0.000000000 4 6 -0.001367398 0.000594727 0.000000000 5 7 -0.000877380 0.000268901 -0.000000000 6 1 -0.000204751 0.000276502 0.000000000 7 1 0.000505346 -0.000017735 0.000000000 8 1 0.000179025 -0.000161692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367398 RMS 0.000488412 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.7227364000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000091 -0.000126 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000029 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326087673 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34931156D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.78D+01 4.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.08D-01 8.01D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.43D-04 5.05D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.61D-06 3.32D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.62D-09 1.30D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.33D-12 4.70D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.70D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.97 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41162 -14.35069 -14.31585 -10.25275 -10.22667 Alpha occ. eigenvalues -- -1.09379 -0.91051 -0.84518 -0.65869 -0.63342 Alpha occ. eigenvalues -- -0.58274 -0.48307 -0.47644 -0.43793 -0.34541 Alpha occ. eigenvalues -- -0.31425 -0.29446 -0.28496 Alpha virt. eigenvalues -- -0.01447 -0.00692 0.02424 0.02912 0.03009 Alpha virt. eigenvalues -- 0.05250 0.05989 0.06215 0.07924 0.09396 Alpha virt. eigenvalues -- 0.12114 0.13207 0.14515 0.16399 0.16857 Alpha virt. eigenvalues -- 0.18406 0.19718 0.19942 0.20555 0.21495 Alpha virt. eigenvalues -- 0.22147 0.23064 0.23177 0.24838 0.26988 Alpha virt. eigenvalues -- 0.28671 0.31586 0.39764 0.42472 0.44265 Alpha virt. eigenvalues -- 0.49156 0.51838 0.53702 0.54610 0.55421 Alpha virt. eigenvalues -- 0.55901 0.59396 0.61621 0.67198 0.70956 Alpha virt. eigenvalues -- 0.74937 0.75149 0.75573 0.77649 0.79212 Alpha virt. eigenvalues -- 0.80647 0.82494 0.84137 0.84908 0.86484 Alpha virt. eigenvalues -- 0.88808 0.89827 0.94747 0.99050 1.02369 Alpha virt. eigenvalues -- 1.04981 1.07108 1.10965 1.24040 1.26825 Alpha virt. eigenvalues -- 1.29649 1.31442 1.32308 1.34788 1.42344 Alpha virt. eigenvalues -- 1.43332 1.46768 1.50230 1.54259 1.64621 Alpha virt. eigenvalues -- 1.66997 1.74594 1.76930 1.77213 1.82397 Alpha virt. eigenvalues -- 1.84977 1.88921 1.95012 1.98642 2.05417 Alpha virt. eigenvalues -- 2.06236 2.29827 2.35988 2.43947 2.49805 Alpha virt. eigenvalues -- 2.68482 2.71032 2.79088 2.79973 2.81134 Alpha virt. eigenvalues -- 2.84546 3.09001 3.20438 3.26423 3.27590 Alpha virt. eigenvalues -- 3.32300 3.33453 3.36688 3.39848 3.40587 Alpha virt. eigenvalues -- 3.48518 3.51569 3.54632 3.65431 3.74427 Alpha virt. eigenvalues -- 3.89435 3.93087 3.93280 3.95668 4.04355 Alpha virt. eigenvalues -- 4.49000 4.59441 4.85599 4.85885 4.89240 Alpha virt. eigenvalues -- 4.90367 4.98892 4.99362 5.01171 5.01297 Alpha virt. eigenvalues -- 5.05522 5.05750 5.16386 5.18359 5.28577 Alpha virt. eigenvalues -- 5.35277 5.43385 5.53857 5.58807 5.83531 Alpha virt. eigenvalues -- 23.98385 24.05470 35.51663 35.54505 35.63325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831638 0.444013 -0.131656 -0.120162 0.378821 0.015307 2 N 0.444013 6.699015 0.281932 -0.081061 0.017160 0.006413 3 N -0.131656 0.281932 6.344801 0.300854 -0.012395 -0.055405 4 C -0.120162 -0.081061 0.300854 4.983064 0.397868 0.428937 5 N 0.378821 0.017160 -0.012395 0.397868 6.683056 -0.046772 6 H 0.015307 0.006413 -0.055405 0.428937 -0.046772 0.528537 7 H 0.021718 -0.050249 0.375108 -0.043266 0.000548 0.000858 8 H 0.437465 -0.064998 0.016199 0.013596 -0.054778 -0.000045 7 8 1 C 0.021718 0.437465 2 N -0.050249 -0.064998 3 N 0.375108 0.016199 4 C -0.043266 0.013596 5 N 0.000548 -0.054778 6 H 0.000858 -0.000045 7 H 0.432627 -0.000001 8 H -0.000001 0.545240 Mulliken charges: 1 1 C 0.122857 2 N -0.252226 3 N -0.119438 4 C 0.120169 5 N -0.363509 6 H 0.122170 7 H 0.262657 8 H 0.107321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230178 2 N -0.252226 3 N 0.143219 4 C 0.242339 5 N -0.363509 APT charges: 1 1 C 0.267373 2 N -0.271785 3 N -0.226346 4 C 0.280724 5 N -0.464947 6 H 0.087812 7 H 0.252963 8 H 0.074206 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341579 2 N -0.271785 3 N 0.026617 4 C 0.368536 5 N -0.464947 Electronic spatial extent (au): = 266.5857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0973 Y= 2.6586 Z= 0.0000 Tot= 2.8762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0225 YY= -24.6628 ZZ= -30.3985 XY= 5.8060 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6612 YY= 3.6985 ZZ= -2.0372 XY= 5.8060 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7090 YYY= 17.3827 ZZZ= 0.0000 XYY= -6.0358 XXY= 1.0103 XXZ= 0.0000 XZZ= -0.0005 YZZ= 1.1293 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.3100 YYYY= -130.3031 ZZZZ= -31.9117 XXXY= 13.3864 XXXZ= -0.0000 YYYX= 9.5524 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6942 XXZZ= -35.8035 YYZZ= -33.9733 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3393 N-N= 1.657227364000D+02 E-N=-8.966752443232D+02 KE= 2.414449981915D+02 Exact polarizability: 48.966 1.192 48.655 0.000 0.000 28.276 Approx polarizability: 77.225 -0.243 79.741 0.000 0.000 41.639 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001790667 -0.000722237 -0.000000000 2 7 -0.000454718 -0.000908905 -0.000000000 3 7 0.001050150 0.000767010 0.000000000 4 6 0.000250231 0.000607848 0.000000000 5 7 0.001293620 -0.000228691 -0.000000000 6 1 -0.000050694 0.000276131 0.000000000 7 1 0.000144953 0.000061673 -0.000000000 8 1 -0.000442875 0.000147171 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790667 RMS 0.000610034 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.5617303966 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000091 0.000126 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326087741 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34690180D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.80D+01 4.22D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.88D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.06D-01 8.10D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.21D-04 5.18D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.70D-06 3.40D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.83D-09 1.36D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.63D-12 4.90D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.96D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41137 -14.35088 -14.31623 -10.25303 -10.22733 Alpha occ. eigenvalues -- -1.09250 -0.90901 -0.84584 -0.65796 -0.63345 Alpha occ. eigenvalues -- -0.58243 -0.48258 -0.47578 -0.43853 -0.34545 Alpha occ. eigenvalues -- -0.31335 -0.29408 -0.28561 Alpha virt. eigenvalues -- -0.01448 -0.00699 0.02375 0.02917 0.03003 Alpha virt. eigenvalues -- 0.05230 0.05965 0.06202 0.07943 0.09391 Alpha virt. eigenvalues -- 0.12100 0.13220 0.14465 0.16372 0.16807 Alpha virt. eigenvalues -- 0.18374 0.19719 0.19938 0.20496 0.21494 Alpha virt. eigenvalues -- 0.22150 0.23035 0.23173 0.24874 0.26981 Alpha virt. eigenvalues -- 0.28570 0.31573 0.39755 0.42226 0.44240 Alpha virt. eigenvalues -- 0.49167 0.51828 0.53678 0.54603 0.55416 Alpha virt. eigenvalues -- 0.55814 0.59395 0.61646 0.67137 0.70939 Alpha virt. eigenvalues -- 0.74910 0.75109 0.75597 0.77646 0.79187 Alpha virt. eigenvalues -- 0.80571 0.82480 0.84142 0.84912 0.86500 Alpha virt. eigenvalues -- 0.88829 0.89775 0.94667 0.99057 1.02277 Alpha virt. eigenvalues -- 1.04885 1.07065 1.10965 1.23948 1.26681 Alpha virt. eigenvalues -- 1.29679 1.31445 1.32314 1.34779 1.42283 Alpha virt. eigenvalues -- 1.43294 1.46683 1.50040 1.54191 1.64579 Alpha virt. eigenvalues -- 1.67079 1.74410 1.76890 1.77169 1.82277 Alpha virt. eigenvalues -- 1.84887 1.88797 1.94921 1.98487 2.05292 Alpha virt. eigenvalues -- 2.06222 2.29359 2.36101 2.44038 2.49722 Alpha virt. eigenvalues -- 2.68469 2.70896 2.78952 2.79931 2.81046 Alpha virt. eigenvalues -- 2.84267 3.08776 3.20349 3.26395 3.27608 Alpha virt. eigenvalues -- 3.32269 3.33519 3.36675 3.39864 3.40581 Alpha virt. eigenvalues -- 3.48407 3.51295 3.54736 3.65286 3.74495 Alpha virt. eigenvalues -- 3.89261 3.92973 3.93138 3.95588 4.04085 Alpha virt. eigenvalues -- 4.48839 4.59209 4.85674 4.85878 4.89218 Alpha virt. eigenvalues -- 4.90365 4.98886 4.99358 5.01278 5.01370 Alpha virt. eigenvalues -- 5.05433 5.05773 5.16444 5.18661 5.28448 Alpha virt. eigenvalues -- 5.35122 5.43002 5.53411 5.58452 5.82947 Alpha virt. eigenvalues -- 23.98048 24.05297 35.51407 35.54418 35.63263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831580 0.445013 -0.131404 -0.117785 0.376293 0.015172 2 N 0.445013 6.697203 0.281166 -0.081309 0.017146 0.006526 3 N -0.131404 0.281166 6.348025 0.300463 -0.012252 -0.055687 4 C -0.117785 -0.081309 0.300463 4.979993 0.397380 0.428995 5 N 0.376293 0.017146 -0.012252 0.397380 6.686545 -0.046495 6 H 0.015172 0.006526 -0.055687 0.428995 -0.046495 0.528557 7 H 0.021532 -0.049553 0.374599 -0.042889 0.000462 0.000847 8 H 0.437058 -0.064980 0.016193 0.013340 -0.053895 -0.000044 7 8 1 C 0.021532 0.437058 2 N -0.049553 -0.064980 3 N 0.374599 0.016193 4 C -0.042889 0.013340 5 N 0.000462 -0.053895 6 H 0.000847 -0.000044 7 H 0.432254 -0.000001 8 H -0.000001 0.544066 Mulliken charges: 1 1 C 0.122542 2 N -0.251213 3 N -0.121102 4 C 0.121813 5 N -0.365182 6 H 0.122129 7 H 0.262751 8 H 0.108264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230806 2 N -0.251213 3 N 0.141649 4 C 0.243941 5 N -0.365182 APT charges: 1 1 C 0.267073 2 N -0.269744 3 N -0.231174 4 C 0.283741 5 N -0.466001 6 H 0.087621 7 H 0.253199 8 H 0.075285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342358 2 N -0.269744 3 N 0.022025 4 C 0.371362 5 N -0.466001 Electronic spatial extent (au): = 266.9781 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0859 Y= 2.6618 Z= -0.0000 Tot= 2.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0085 YY= -24.6624 ZZ= -30.4123 XY= 5.8621 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6474 YY= 3.6986 ZZ= -2.0512 XY= 5.8621 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6438 YYY= 17.4260 ZZZ= 0.0000 XYY= -6.0426 XXY= 1.0000 XXZ= 0.0000 XZZ= 0.0032 YZZ= 1.1333 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6606 YYYY= -130.4879 ZZZZ= -31.9389 XXXY= 13.4599 XXXZ= 0.0000 YYYX= 9.5608 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.6960 XXZZ= -35.8705 YYZZ= -34.0217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3678 N-N= 1.655617303966D+02 E-N=-8.963433688667D+02 KE= 2.414266935623D+02 Exact polarizability: 48.996 1.234 48.744 -0.000 0.000 28.298 Approx polarizability: 77.206 -0.134 80.002 -0.000 0.000 41.672 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757270 0.000713388 0.000000000 2 7 0.000446364 0.000903544 0.000000000 3 7 -0.001042221 -0.000759220 -0.000000000 4 6 -0.000243047 -0.000605582 0.000000000 5 7 -0.001266701 0.000228097 0.000000000 6 1 0.000048831 -0.000277386 -0.000000000 7 1 -0.000143713 -0.000060173 0.000000000 8 1 0.000443216 -0.000142669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757270 RMS 0.000601316 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.7297167888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000007 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000000 0.000114 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326086016 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34829473D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.77D+01 4.21D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.87D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.05D-01 8.04D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.12D-04 5.09D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.34D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.74D-09 1.34D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.54D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.85D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41136 -14.35064 -14.31579 -10.25261 -10.22677 Alpha occ. eigenvalues -- -1.09363 -0.90997 -0.84599 -0.65812 -0.63364 Alpha occ. eigenvalues -- -0.58303 -0.48266 -0.47642 -0.43820 -0.34545 Alpha occ. eigenvalues -- -0.31380 -0.29430 -0.28554 Alpha virt. eigenvalues -- -0.01416 -0.00695 0.02422 0.02915 0.03007 Alpha virt. eigenvalues -- 0.05247 0.05985 0.06214 0.07937 0.09394 Alpha virt. eigenvalues -- 0.12107 0.13215 0.14484 0.16388 0.16835 Alpha virt. eigenvalues -- 0.18421 0.19734 0.19942 0.20517 0.21497 Alpha virt. eigenvalues -- 0.22148 0.23076 0.23187 0.24893 0.26987 Alpha virt. eigenvalues -- 0.28634 0.31579 0.39816 0.42364 0.44371 Alpha virt. eigenvalues -- 0.49207 0.51830 0.53702 0.54604 0.55425 Alpha virt. eigenvalues -- 0.55862 0.59397 0.61660 0.67193 0.70992 Alpha virt. eigenvalues -- 0.74939 0.75166 0.75580 0.77660 0.79172 Alpha virt. eigenvalues -- 0.80629 0.82516 0.84130 0.84936 0.86501 Alpha virt. eigenvalues -- 0.88825 0.89856 0.94726 0.99062 1.02367 Alpha virt. eigenvalues -- 1.04958 1.07115 1.10976 1.24026 1.26771 Alpha virt. eigenvalues -- 1.29699 1.31503 1.32342 1.34949 1.42356 Alpha virt. eigenvalues -- 1.43257 1.46742 1.50196 1.54301 1.64583 Alpha virt. eigenvalues -- 1.67058 1.74441 1.77016 1.77212 1.82382 Alpha virt. eigenvalues -- 1.84967 1.88916 1.95038 1.98632 2.05433 Alpha virt. eigenvalues -- 2.06276 2.29553 2.36182 2.43974 2.49991 Alpha virt. eigenvalues -- 2.68463 2.70964 2.79029 2.79987 2.81129 Alpha virt. eigenvalues -- 2.84548 3.08922 3.20410 3.26366 3.27583 Alpha virt. eigenvalues -- 3.32310 3.33483 3.36664 3.39911 3.40550 Alpha virt. eigenvalues -- 3.48545 3.51554 3.54645 3.65502 3.74502 Alpha virt. eigenvalues -- 3.89480 3.93068 3.93262 3.95684 4.04288 Alpha virt. eigenvalues -- 4.49001 4.59434 4.85654 4.85923 4.89243 Alpha virt. eigenvalues -- 4.90380 4.98906 4.99416 5.01246 5.01313 Alpha virt. eigenvalues -- 5.05518 5.05793 5.16433 5.18569 5.28671 Alpha virt. eigenvalues -- 5.35358 5.43296 5.53750 5.58773 5.83547 Alpha virt. eigenvalues -- 23.98423 24.05557 35.51612 35.54504 35.63455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831006 0.445286 -0.132079 -0.118475 0.377532 0.015249 2 N 0.445286 6.697803 0.281677 -0.081808 0.017193 0.006503 3 N -0.132079 0.281677 6.345665 0.301624 -0.012484 -0.055537 4 C -0.118475 -0.081808 0.301624 4.980369 0.398075 0.429097 5 N 0.377532 0.017193 -0.012484 0.398075 6.684473 -0.046918 6 H 0.015249 0.006503 -0.055537 0.429097 -0.046918 0.528767 7 H 0.021725 -0.049758 0.374805 -0.043305 0.000467 0.000858 8 H 0.437398 -0.065410 0.016259 0.013511 -0.054280 -0.000042 7 8 1 C 0.021725 0.437398 2 N -0.049758 -0.065410 3 N 0.374805 0.016259 4 C -0.043305 0.013511 5 N 0.000467 -0.054280 6 H 0.000858 -0.000042 7 H 0.432580 0.000000 8 H 0.000000 0.545013 Mulliken charges: 1 1 C 0.122358 2 N -0.251485 3 N -0.119930 4 C 0.120912 5 N -0.364057 6 H 0.122023 7 H 0.262628 8 H 0.107551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229910 2 N -0.251485 3 N 0.142698 4 C 0.242935 5 N -0.364057 APT charges: 1 1 C 0.268061 2 N -0.270408 3 N -0.229198 4 C 0.283392 5 N -0.466639 6 H 0.087505 7 H 0.252921 8 H 0.074366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342427 2 N -0.270408 3 N 0.023724 4 C 0.370897 5 N -0.466639 Electronic spatial extent (au): = 266.5673 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0923 Y= 2.6607 Z= 0.0000 Tot= 2.8762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0032 YY= -24.6803 ZZ= -30.3949 XY= 5.8313 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6437 YY= 3.6791 ZZ= -2.0354 XY= 5.8313 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6601 YYY= 17.4217 ZZZ= -0.0000 XYY= -6.0168 XXY= 0.9816 XXZ= 0.0000 XZZ= 0.0036 YZZ= 1.1302 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.3597 YYYY= -130.2838 ZZZZ= -31.9000 XXXY= 13.3989 XXXZ= -0.0000 YYYX= 9.5471 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6636 XXZZ= -35.8169 YYZZ= -33.9470 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3517 N-N= 1.657297167888D+02 E-N=-8.966923803909D+02 KE= 2.414474603312D+02 Exact polarizability: 48.939 1.214 48.634 0.000 0.000 28.264 Approx polarizability: 77.074 -0.181 79.712 0.000 0.000 41.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691107 -0.001045811 0.000000000 2 7 -0.000226116 0.001324343 0.000000000 3 7 0.000104449 0.000980500 0.000000000 4 6 0.001221575 0.000159764 0.000000000 5 7 -0.000441988 -0.001492084 -0.000000000 6 1 -0.000050358 0.000473309 0.000000000 7 1 -0.000338134 0.000063665 -0.000000000 8 1 0.000421678 -0.000463686 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492084 RMS 0.000613251 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.5545921120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000007 0.000016 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000114 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326086045 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34791119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.80D+01 4.25D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.90D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.08D-01 8.05D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.52D-04 5.18D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.38D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.71D-09 1.32D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.41D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.80D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41164 -14.35092 -14.31629 -10.25317 -10.22723 Alpha occ. eigenvalues -- -1.09266 -0.90955 -0.84502 -0.65851 -0.63323 Alpha occ. eigenvalues -- -0.58215 -0.48299 -0.47580 -0.43825 -0.34541 Alpha occ. eigenvalues -- -0.31379 -0.29424 -0.28504 Alpha virt. eigenvalues -- -0.01479 -0.00696 0.02377 0.02914 0.03006 Alpha virt. eigenvalues -- 0.05232 0.05969 0.06204 0.07931 0.09392 Alpha virt. eigenvalues -- 0.12107 0.13212 0.14497 0.16385 0.16828 Alpha virt. eigenvalues -- 0.18360 0.19702 0.19937 0.20534 0.21492 Alpha virt. eigenvalues -- 0.22149 0.23021 0.23164 0.24821 0.26983 Alpha virt. eigenvalues -- 0.28606 0.31580 0.39704 0.42332 0.44131 Alpha virt. eigenvalues -- 0.49120 0.51836 0.53677 0.54609 0.55412 Alpha virt. eigenvalues -- 0.55853 0.59393 0.61608 0.67142 0.70902 Alpha virt. eigenvalues -- 0.74908 0.75092 0.75591 0.77634 0.79226 Alpha virt. eigenvalues -- 0.80589 0.82459 0.84149 0.84884 0.86483 Alpha virt. eigenvalues -- 0.88812 0.89746 0.94687 0.99043 1.02279 Alpha virt. eigenvalues -- 1.04909 1.07059 1.10953 1.23961 1.26732 Alpha virt. eigenvalues -- 1.29630 1.31385 1.32281 1.34619 1.42270 Alpha virt. eigenvalues -- 1.43369 1.46709 1.50072 1.54148 1.64616 Alpha virt. eigenvalues -- 1.67022 1.74552 1.76817 1.77171 1.82292 Alpha virt. eigenvalues -- 1.84897 1.88800 1.94896 1.98498 2.05275 Alpha virt. eigenvalues -- 2.06180 2.29634 2.35912 2.44007 2.49529 Alpha virt. eigenvalues -- 2.68487 2.70964 2.79010 2.79917 2.81051 Alpha virt. eigenvalues -- 2.84260 3.08851 3.20378 3.26452 3.27615 Alpha virt. eigenvalues -- 3.32258 3.33492 3.36699 3.39794 3.40625 Alpha virt. eigenvalues -- 3.48381 3.51311 3.54726 3.65215 3.74419 Alpha virt. eigenvalues -- 3.89214 3.92990 3.93155 3.95572 4.04152 Alpha virt. eigenvalues -- 4.48839 4.59217 4.85624 4.85839 4.89212 Alpha virt. eigenvalues -- 4.90348 4.98872 4.99307 5.01261 5.01299 Alpha virt. eigenvalues -- 5.05437 5.05723 5.16398 5.18447 5.28358 Alpha virt. eigenvalues -- 5.35040 5.43088 5.53522 5.58476 5.82929 Alpha virt. eigenvalues -- 23.98009 24.05209 35.51456 35.54419 35.63132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832227 0.443739 -0.130982 -0.119467 0.377578 0.015229 2 N 0.443739 6.698415 0.281429 -0.080566 0.017115 0.006437 3 N -0.130982 0.281429 6.347156 0.299699 -0.012170 -0.055555 4 C -0.119467 -0.080566 0.299699 4.982681 0.397181 0.428832 5 N 0.377578 0.017115 -0.012170 0.397181 6.685127 -0.046351 6 H 0.015229 0.006437 -0.055555 0.428832 -0.046351 0.528327 7 H 0.021524 -0.050040 0.374897 -0.042849 0.000542 0.000846 8 H 0.437123 -0.064572 0.016134 0.013423 -0.054390 -0.000046 7 8 1 C 0.021524 0.437123 2 N -0.050040 -0.064572 3 N 0.374897 0.016134 4 C -0.042849 0.013423 5 N 0.000542 -0.054390 6 H 0.000846 -0.000046 7 H 0.432299 -0.000002 8 H -0.000002 0.544289 Mulliken charges: 1 1 C 0.123028 2 N -0.251956 3 N -0.120608 4 C 0.121066 5 N -0.364634 6 H 0.122281 7 H 0.262783 8 H 0.108040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231068 2 N -0.251956 3 N 0.142174 4 C 0.243347 5 N -0.364634 APT charges: 1 1 C 0.266382 2 N -0.271109 3 N -0.228341 4 C 0.281080 5 N -0.464315 6 H 0.087930 7 H 0.253244 8 H 0.075130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341512 2 N -0.271109 3 N 0.024903 4 C 0.369009 5 N -0.464315 Electronic spatial extent (au): = 266.9966 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0909 Y= 2.6597 Z= 0.0000 Tot= 2.8747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0278 YY= -24.6449 ZZ= -30.4159 XY= 5.8367 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6650 YY= 3.7180 ZZ= -2.0530 XY= 5.8367 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6928 YYY= 17.3868 ZZZ= -0.0000 XYY= -6.0615 XXY= 1.0287 XXZ= -0.0000 XZZ= -0.0009 YZZ= 1.1324 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6115 YYYY= -130.5074 ZZZZ= -31.9506 XXXY= 13.4468 XXXZ= -0.0000 YYYX= 9.5660 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7270 XXZZ= -35.8572 YYZZ= -34.0482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3555 N-N= 1.655545921120D+02 E-N=-8.963258774185D+02 KE= 2.414241654147D+02 Exact polarizability: 49.023 1.211 48.766 -0.000 -0.000 28.310 Approx polarizability: 77.357 -0.197 80.033 0.000 -0.000 41.689 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682650 0.001023743 -0.000000000 2 7 0.000222478 -0.001312845 -0.000000000 3 7 -0.000106846 -0.000968675 0.000000000 4 6 -0.001204750 -0.000150487 -0.000000000 5 7 0.000438827 0.001479902 -0.000000000 6 1 0.000043929 -0.000474872 0.000000000 7 1 0.000338765 -0.000067409 -0.000000000 8 1 -0.000415051 0.000470643 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479902 RMS 0.000606703 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6444707390 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000090 0.000157 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000013 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326085358 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34698847D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.78D+01 4.27D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.90D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.08D-01 8.07D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.34D-04 5.11D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.67D-06 3.40D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.75D-09 1.32D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.53D-12 4.80D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.86D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41153 -14.35056 -14.31613 -10.25327 -10.22670 Alpha occ. eigenvalues -- -1.09294 -0.90965 -0.84575 -0.65872 -0.63316 Alpha occ. eigenvalues -- -0.58248 -0.48263 -0.47602 -0.43828 -0.34554 Alpha occ. eigenvalues -- -0.31376 -0.29432 -0.28543 Alpha virt. eigenvalues -- -0.01478 -0.00698 0.02432 0.02910 0.03009 Alpha virt. eigenvalues -- 0.05239 0.05977 0.06213 0.07931 0.09394 Alpha virt. eigenvalues -- 0.12104 0.13216 0.14488 0.16381 0.16819 Alpha virt. eigenvalues -- 0.18371 0.19713 0.19937 0.20528 0.21500 Alpha virt. eigenvalues -- 0.22143 0.23061 0.23191 0.24860 0.26984 Alpha virt. eigenvalues -- 0.28583 0.31574 0.39745 0.42429 0.44251 Alpha virt. eigenvalues -- 0.49155 0.51825 0.53723 0.54605 0.55416 Alpha virt. eigenvalues -- 0.55865 0.59347 0.61620 0.67218 0.70922 Alpha virt. eigenvalues -- 0.74929 0.75110 0.75585 0.77636 0.79179 Alpha virt. eigenvalues -- 0.80636 0.82520 0.84129 0.84913 0.86494 Alpha virt. eigenvalues -- 0.88814 0.89840 0.94673 0.99043 1.02345 Alpha virt. eigenvalues -- 1.04918 1.07110 1.10974 1.23929 1.26785 Alpha virt. eigenvalues -- 1.29676 1.31465 1.32355 1.34835 1.42290 Alpha virt. eigenvalues -- 1.43293 1.46704 1.50096 1.54309 1.64611 Alpha virt. eigenvalues -- 1.67082 1.74488 1.76851 1.77223 1.82316 Alpha virt. eigenvalues -- 1.84924 1.88841 1.95042 1.98529 2.05383 Alpha virt. eigenvalues -- 2.06177 2.29448 2.36078 2.44038 2.49843 Alpha virt. eigenvalues -- 2.68478 2.71003 2.79008 2.79921 2.81137 Alpha virt. eigenvalues -- 2.84445 3.08816 3.20403 3.26429 3.27552 Alpha virt. eigenvalues -- 3.32344 3.33527 3.36663 3.39807 3.40579 Alpha virt. eigenvalues -- 3.48429 3.51589 3.54664 3.65321 3.74483 Alpha virt. eigenvalues -- 3.89315 3.93043 3.93210 3.95613 4.04085 Alpha virt. eigenvalues -- 4.48913 4.59401 4.85661 4.85897 4.89246 Alpha virt. eigenvalues -- 4.90380 4.98858 4.99377 5.01293 5.01305 Alpha virt. eigenvalues -- 5.05489 5.05732 5.16473 5.18607 5.28606 Alpha virt. eigenvalues -- 5.35270 5.43148 5.53461 5.58522 5.83193 Alpha virt. eigenvalues -- 23.98359 24.05344 35.51405 35.54490 35.63349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.829775 0.445053 -0.132056 -0.118198 0.377640 0.015240 2 N 0.445053 6.698737 0.281255 -0.081712 0.017047 0.006457 3 N -0.132056 0.281255 6.346786 0.301351 -0.011984 -0.055442 4 C -0.118198 -0.081712 0.301351 4.981561 0.396752 0.428759 5 N 0.377640 0.017047 -0.011984 0.396752 6.685194 -0.046400 6 H 0.015240 0.006457 -0.055442 0.428759 -0.046400 0.528251 7 H 0.021494 -0.049742 0.374670 -0.042825 0.000505 0.000831 8 H 0.437445 -0.065462 0.016316 0.013540 -0.054475 -0.000042 7 8 1 C 0.021494 0.437445 2 N -0.049742 -0.065462 3 N 0.374670 0.016316 4 C -0.042825 0.013540 5 N 0.000505 -0.054475 6 H 0.000831 -0.000042 7 H 0.432351 0.000000 8 H 0.000000 0.545312 Mulliken charges: 1 1 C 0.123607 2 N -0.251633 3 N -0.120897 4 C 0.120773 5 N -0.364278 6 H 0.122347 7 H 0.262716 8 H 0.107366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230973 2 N -0.251633 3 N 0.141819 4 C 0.243120 5 N -0.364278 APT charges: 1 1 C 0.269335 2 N -0.272009 3 N -0.228666 4 C 0.281829 5 N -0.465786 6 H 0.088119 7 H 0.253135 8 H 0.074043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.343378 2 N -0.272009 3 N 0.024469 4 C 0.369948 5 N -0.465786 Electronic spatial extent (au): = 266.7659 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0955 Y= 2.6666 Z= 0.0000 Tot= 2.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0072 YY= -24.6736 ZZ= -30.4041 XY= 5.8296 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6456 YY= 3.6880 ZZ= -2.0425 XY= 5.8296 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6877 YYY= 17.4424 ZZZ= 0.0000 XYY= -6.0305 XXY= 1.0166 XXZ= 0.0000 XZZ= -0.0026 YZZ= 1.1217 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4449 YYYY= -130.4799 ZZZZ= -31.9194 XXXY= 13.4327 XXXZ= -0.0000 YYYX= 9.4653 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6688 XXZZ= -35.8336 YYZZ= -33.9919 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3572 N-N= 1.656444707390D+02 E-N=-8.965146065226D+02 KE= 2.414366471090D+02 Exact polarizability: 49.008 1.215 48.674 0.000 0.000 28.279 Approx polarizability: 77.319 -0.184 79.797 0.000 -0.000 41.645 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001663269 -0.001119639 0.000000000 2 7 0.000775893 0.001624480 0.000000000 3 7 -0.000766484 -0.000352715 -0.000000000 4 6 -0.000856915 -0.000790200 0.000000000 5 7 0.002077187 0.001385603 0.000000000 6 1 0.000020319 -0.000361880 -0.000000000 7 1 0.000211864 -0.000018287 0.000000000 8 1 0.000201405 -0.000367362 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077187 RMS 0.000814410 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6399377825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000090 -0.000157 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326085365 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34923331D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.80D+01 4.18D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.88D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.06D-01 8.03D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.30D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.64D-06 3.32D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.70D-09 1.34D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.44D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.81D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41146 -14.35100 -14.31595 -10.25251 -10.22729 Alpha occ. eigenvalues -- -1.09335 -0.90988 -0.84527 -0.65792 -0.63371 Alpha occ. eigenvalues -- -0.58270 -0.48303 -0.47619 -0.43817 -0.34532 Alpha occ. eigenvalues -- -0.31384 -0.29422 -0.28514 Alpha virt. eigenvalues -- -0.01417 -0.00693 0.02369 0.02919 0.03003 Alpha virt. eigenvalues -- 0.05240 0.05977 0.06204 0.07937 0.09393 Alpha virt. eigenvalues -- 0.12110 0.13212 0.14492 0.16392 0.16844 Alpha virt. eigenvalues -- 0.18410 0.19723 0.19942 0.20524 0.21489 Alpha virt. eigenvalues -- 0.22153 0.23031 0.23165 0.24852 0.26985 Alpha virt. eigenvalues -- 0.28658 0.31584 0.39773 0.42268 0.44257 Alpha virt. eigenvalues -- 0.49168 0.51841 0.53658 0.54609 0.55421 Alpha virt. eigenvalues -- 0.55850 0.59444 0.61648 0.67117 0.70973 Alpha virt. eigenvalues -- 0.74918 0.75147 0.75586 0.77659 0.79219 Alpha virt. eigenvalues -- 0.80581 0.82454 0.84150 0.84907 0.86490 Alpha virt. eigenvalues -- 0.88823 0.89762 0.94740 0.99063 1.02302 Alpha virt. eigenvalues -- 1.04948 1.07063 1.10956 1.24057 1.26719 Alpha virt. eigenvalues -- 1.29655 1.31423 1.32261 1.34740 1.42335 Alpha virt. eigenvalues -- 1.43332 1.46748 1.50174 1.54142 1.64588 Alpha virt. eigenvalues -- 1.66995 1.74515 1.76971 1.77158 1.82357 Alpha virt. eigenvalues -- 1.84939 1.88878 1.94891 1.98600 2.05327 Alpha virt. eigenvalues -- 2.06281 2.29739 2.36005 2.43949 2.49686 Alpha virt. eigenvalues -- 2.68473 2.70926 2.79032 2.79981 2.81045 Alpha virt. eigenvalues -- 2.84364 3.08962 3.20385 3.26389 3.27646 Alpha virt. eigenvalues -- 3.32226 3.33444 3.36700 3.39900 3.40591 Alpha virt. eigenvalues -- 3.48492 3.51279 3.54704 3.65397 3.74439 Alpha virt. eigenvalues -- 3.89376 3.93021 3.93208 3.95643 4.04355 Alpha virt. eigenvalues -- 4.48926 4.59249 4.85617 4.85863 4.89210 Alpha virt. eigenvalues -- 4.90351 4.98920 4.99343 5.01253 5.01270 Alpha virt. eigenvalues -- 5.05466 5.05790 5.16354 5.18414 5.28422 Alpha virt. eigenvalues -- 5.35133 5.43231 5.53808 5.58730 5.83287 Alpha virt. eigenvalues -- 23.98063 24.05434 35.51665 35.54435 35.63239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.833459 0.443973 -0.131008 -0.119747 0.377467 0.015239 2 N 0.443973 6.697484 0.281846 -0.080661 0.017256 0.006483 3 N -0.131008 0.281846 6.346038 0.299968 -0.012659 -0.055651 4 C -0.119747 -0.080661 0.299968 4.981488 0.398498 0.429173 5 N 0.377467 0.017256 -0.012659 0.398498 6.684413 -0.046869 6 H 0.015239 0.006483 -0.055651 0.429173 -0.046869 0.528843 7 H 0.021755 -0.050060 0.375036 -0.043329 0.000503 0.000874 8 H 0.437076 -0.064517 0.016077 0.013396 -0.054195 -0.000046 7 8 1 C 0.021755 0.437076 2 N -0.050060 -0.064517 3 N 0.375036 0.016077 4 C -0.043329 0.013396 5 N 0.000503 -0.054195 6 H 0.000874 -0.000046 7 H 0.432529 -0.000002 8 H -0.000002 0.543992 Mulliken charges: 1 1 C 0.121786 2 N -0.251804 3 N -0.119647 4 C 0.121213 5 N -0.364415 6 H 0.121954 7 H 0.262694 8 H 0.108219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230005 2 N -0.251804 3 N 0.143047 4 C 0.243167 5 N -0.364415 APT charges: 1 1 C 0.265106 2 N -0.269499 3 N -0.228872 4 C 0.282638 5 N -0.465163 6 H 0.087312 7 H 0.253031 8 H 0.075447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340553 2 N -0.269499 3 N 0.024159 4 C 0.369951 5 N -0.465163 Electronic spatial extent (au): = 266.7978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0878 Y= 2.6538 Z= -0.0000 Tot= 2.8681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0238 YY= -24.6516 ZZ= -30.4067 XY= 5.8385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6631 YY= 3.7091 ZZ= -2.0460 XY= 5.8385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6654 YYY= 17.3661 ZZZ= -0.0000 XYY= -6.0479 XXY= 0.9937 XXZ= -0.0000 XZZ= 0.0054 YZZ= 1.1410 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5262 YYYY= -130.3108 ZZZZ= -31.9311 XXXY= 13.4130 XXXZ= 0.0000 YYYX= 9.6479 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7214 XXZZ= -35.8404 YYZZ= -34.0032 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.3500 N-N= 1.656399377825D+02 E-N=-8.965038928723D+02 KE= 2.414350484319D+02 Exact polarizability: 48.954 1.211 48.726 -0.000 -0.000 28.295 Approx polarizability: 77.112 -0.192 79.948 -0.000 -0.000 41.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001639500 0.001113951 -0.000000000 2 7 -0.000785217 -0.001621858 0.000000000 3 7 0.000773329 0.000359964 0.000000000 4 6 0.000866202 0.000808414 -0.000000000 5 7 -0.002062378 -0.001409002 0.000000000 6 1 -0.000021988 0.000362264 0.000000000 7 1 -0.000211127 0.000016617 0.000000000 8 1 -0.000198320 0.000369650 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062378 RMS 0.000813903 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.7041144541 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000025 0.000040 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326084036 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34825476D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.19D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.87D+01 1.06D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.05D-01 8.04D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.27D-04 5.15D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.33D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.70D-09 1.32D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.42D-12 4.75D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.83D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41114 -14.35065 -14.31585 -10.25277 -10.22682 Alpha occ. eigenvalues -- -1.09331 -0.90984 -0.84596 -0.65832 -0.63347 Alpha occ. eigenvalues -- -0.58262 -0.48307 -0.47622 -0.43814 -0.34528 Alpha occ. eigenvalues -- -0.31367 -0.29435 -0.28574 Alpha virt. eigenvalues -- -0.01418 -0.00691 0.02422 0.02920 0.03007 Alpha virt. eigenvalues -- 0.05240 0.05986 0.06208 0.07935 0.09395 Alpha virt. eigenvalues -- 0.12113 0.13215 0.14490 0.16377 0.16822 Alpha virt. eigenvalues -- 0.18392 0.19713 0.19944 0.20542 0.21497 Alpha virt. eigenvalues -- 0.22152 0.23041 0.23201 0.24892 0.26984 Alpha virt. eigenvalues -- 0.28606 0.31581 0.39831 0.42359 0.44350 Alpha virt. eigenvalues -- 0.49163 0.51836 0.53689 0.54600 0.55419 Alpha virt. eigenvalues -- 0.55867 0.59421 0.61662 0.67264 0.70896 Alpha virt. eigenvalues -- 0.74936 0.75160 0.75586 0.77663 0.79229 Alpha virt. eigenvalues -- 0.80630 0.82506 0.84130 0.84902 0.86523 Alpha virt. eigenvalues -- 0.88828 0.89842 0.94704 0.99071 1.02367 Alpha virt. eigenvalues -- 1.04959 1.07125 1.10988 1.24001 1.26792 Alpha virt. eigenvalues -- 1.29688 1.31488 1.32366 1.34804 1.42330 Alpha virt. eigenvalues -- 1.43376 1.46786 1.50166 1.54214 1.64660 Alpha virt. eigenvalues -- 1.67086 1.74610 1.76888 1.77251 1.82337 Alpha virt. eigenvalues -- 1.84960 1.88825 1.94989 1.98593 2.05376 Alpha virt. eigenvalues -- 2.06270 2.29700 2.36082 2.44105 2.49714 Alpha virt. eigenvalues -- 2.68548 2.71054 2.79040 2.79992 2.81133 Alpha virt. eigenvalues -- 2.84471 3.08929 3.20391 3.26411 3.27579 Alpha virt. eigenvalues -- 3.32275 3.33573 3.36663 3.39849 3.40667 Alpha virt. eigenvalues -- 3.48604 3.51646 3.54733 3.65358 3.74495 Alpha virt. eigenvalues -- 3.89342 3.93080 3.93245 3.95682 4.04230 Alpha virt. eigenvalues -- 4.49001 4.59165 4.85656 4.85940 4.89300 Alpha virt. eigenvalues -- 4.90387 4.98898 4.99470 5.01268 5.01310 Alpha virt. eigenvalues -- 5.05531 5.05840 5.16465 5.18473 5.28542 Alpha virt. eigenvalues -- 5.35389 5.43334 5.53594 5.58749 5.83512 Alpha virt. eigenvalues -- 23.98436 24.05582 35.51537 35.54562 35.63474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831143 0.445465 -0.131687 -0.118865 0.376817 0.015289 2 N 0.445465 6.696144 0.280451 -0.079961 0.017152 0.006487 3 N -0.131687 0.280451 6.350925 0.298817 -0.012402 -0.055989 4 C -0.118865 -0.079961 0.298817 4.980291 0.398229 0.429268 5 N 0.376817 0.017152 -0.012402 0.398229 6.685330 -0.046699 6 H 0.015289 0.006487 -0.055989 0.429268 -0.046699 0.529168 7 H 0.021536 -0.049858 0.374781 -0.042704 0.000462 0.000885 8 H 0.437529 -0.065137 0.016306 0.013326 -0.054536 -0.000045 7 8 1 C 0.021536 0.437529 2 N -0.049858 -0.065137 3 N 0.374781 0.016306 4 C -0.042704 0.013326 5 N 0.000462 -0.054536 6 H 0.000885 -0.000045 7 H 0.432190 -0.000000 8 H -0.000000 0.544971 Mulliken charges: 1 1 C 0.122772 2 N -0.250743 3 N -0.121203 4 C 0.121598 5 N -0.364353 6 H 0.121636 7 H 0.262708 8 H 0.107586 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230358 2 N -0.250743 3 N 0.141505 4 C 0.243234 5 N -0.364353 APT charges: 1 1 C 0.268029 2 N -0.269773 3 N -0.232101 4 C 0.286376 5 N -0.467320 6 H 0.086947 7 H 0.253297 8 H 0.074544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342574 2 N -0.269773 3 N 0.021196 4 C 0.373323 5 N -0.467320 Electronic spatial extent (au): = 266.6291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0868 Y= 2.6584 Z= -0.0000 Tot= 2.8720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0251 YY= -24.6548 ZZ= -30.3959 XY= 5.8241 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6665 YY= 3.7038 ZZ= -2.0373 XY= 5.8241 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6505 YYY= 17.3808 ZZZ= -0.0000 XYY= -6.0455 XXY= 1.0272 XXZ= 0.0000 XZZ= 0.0006 YZZ= 1.1242 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5059 YYYY= -130.2352 ZZZZ= -31.9002 XXXY= 13.3867 XXXZ= 0.0000 YYYX= 9.5218 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6500 XXZZ= -35.8005 YYZZ= -33.9766 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.3517 N-N= 1.657041144541D+02 E-N=-8.966406924498D+02 KE= 2.414452951099D+02 Exact polarizability: 48.881 1.211 48.698 -0.000 -0.000 28.264 Approx polarizability: 76.926 -0.177 79.859 -0.000 -0.000 41.622 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001152018 -0.002331147 0.000000000 2 7 -0.000815983 0.001971249 -0.000000000 3 7 -0.000893004 -0.000415192 -0.000000000 4 6 0.000827196 0.001994975 0.000000000 5 7 -0.000399987 -0.001008722 0.000000000 6 1 0.000268005 -0.000370263 -0.000000000 7 1 0.000264541 -0.000011253 -0.000000000 8 1 -0.000402785 0.000170353 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331147 RMS 0.000880219 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.5803026616 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000025 -0.000040 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000076 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326084124 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34795781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.27D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.91D+01 1.08D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.09D-01 8.06D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.37D-04 5.12D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.39D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.76D-09 1.34D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.54D-12 4.84D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.82D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41185 -14.35091 -14.31623 -10.25301 -10.22718 Alpha occ. eigenvalues -- -1.09298 -0.90968 -0.84506 -0.65832 -0.63340 Alpha occ. eigenvalues -- -0.58256 -0.48259 -0.47600 -0.43831 -0.34558 Alpha occ. eigenvalues -- -0.31393 -0.29418 -0.28484 Alpha virt. eigenvalues -- -0.01476 -0.00700 0.02378 0.02908 0.03005 Alpha virt. eigenvalues -- 0.05240 0.05968 0.06209 0.07933 0.09392 Alpha virt. eigenvalues -- 0.12101 0.13213 0.14490 0.16394 0.16840 Alpha virt. eigenvalues -- 0.18389 0.19723 0.19935 0.20509 0.21493 Alpha virt. eigenvalues -- 0.22145 0.23053 0.23153 0.24822 0.26985 Alpha virt. eigenvalues -- 0.28633 0.31578 0.39688 0.42337 0.44153 Alpha virt. eigenvalues -- 0.49163 0.51830 0.53690 0.54614 0.55418 Alpha virt. eigenvalues -- 0.55849 0.59370 0.61606 0.67072 0.70999 Alpha virt. eigenvalues -- 0.74911 0.75097 0.75586 0.77632 0.79170 Alpha virt. eigenvalues -- 0.80587 0.82469 0.84149 0.84917 0.86461 Alpha virt. eigenvalues -- 0.88809 0.89760 0.94710 0.99035 1.02280 Alpha virt. eigenvalues -- 1.04907 1.07049 1.10942 1.23988 1.26711 Alpha virt. eigenvalues -- 1.29641 1.31398 1.32259 1.34761 1.42298 Alpha virt. eigenvalues -- 1.43250 1.46665 1.50103 1.54236 1.64541 Alpha virt. eigenvalues -- 1.66991 1.74389 1.76939 1.77131 1.82339 Alpha virt. eigenvalues -- 1.84903 1.88893 1.94945 1.98537 2.05333 Alpha virt. eigenvalues -- 2.06187 2.29486 2.36006 2.43880 2.49811 Alpha virt. eigenvalues -- 2.68404 2.70876 2.79002 2.79911 2.81048 Alpha virt. eigenvalues -- 2.84338 3.08844 3.20396 3.26407 3.27619 Alpha virt. eigenvalues -- 3.32282 3.33413 3.36700 3.39846 3.40515 Alpha virt. eigenvalues -- 3.48321 3.51221 3.54639 3.65359 3.74426 Alpha virt. eigenvalues -- 3.89351 3.92976 3.93173 3.95574 4.04212 Alpha virt. eigenvalues -- 4.48838 4.59484 4.85623 4.85821 4.89156 Alpha virt. eigenvalues -- 4.90342 4.98879 4.99257 5.01266 5.01279 Alpha virt. eigenvalues -- 5.05424 5.05677 5.16367 5.18540 5.28485 Alpha virt. eigenvalues -- 5.35006 5.43059 5.53680 5.58498 5.82965 Alpha virt. eigenvalues -- 23.97999 24.05185 35.51532 35.54362 35.63115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832070 0.443558 -0.131369 -0.119078 0.378295 0.015188 2 N 0.443558 6.700073 0.282648 -0.082411 0.017155 0.006454 3 N -0.131369 0.282648 6.341917 0.302491 -0.012248 -0.055110 4 C -0.119078 -0.082411 0.302491 4.982783 0.397018 0.428667 5 N 0.378295 0.017155 -0.012248 0.397018 6.684276 -0.046569 6 H 0.015188 0.006454 -0.055110 0.428667 -0.046569 0.527926 7 H 0.021712 -0.049940 0.374920 -0.043450 0.000546 0.000820 8 H 0.437001 -0.064845 0.016088 0.013605 -0.054135 -0.000043 7 8 1 C 0.021712 0.437001 2 N -0.049940 -0.064845 3 N 0.374920 0.016088 4 C -0.043450 0.013605 5 N 0.000546 -0.054135 6 H 0.000820 -0.000043 7 H 0.432689 -0.000002 8 H -0.000002 0.544331 Mulliken charges: 1 1 C 0.122623 2 N -0.252692 3 N -0.119338 4 C 0.120375 5 N -0.364338 6 H 0.122666 7 H 0.262703 8 H 0.108000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230623 2 N -0.252692 3 N 0.143365 4 C 0.243041 5 N -0.364338 APT charges: 1 1 C 0.266446 2 N -0.271781 3 N -0.225410 4 C 0.278102 5 N -0.463653 6 H 0.088486 7 H 0.252866 8 H 0.074945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341390 2 N -0.271781 3 N 0.027455 4 C 0.366588 5 N -0.463653 Electronic spatial extent (au): = 266.9347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0964 Y= 2.6619 Z= 0.0000 Tot= 2.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0059 YY= -24.6705 ZZ= -30.4148 XY= 5.8440 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6422 YY= 3.6933 ZZ= -2.0511 XY= 5.8440 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7023 YYY= 17.4277 ZZZ= -0.0000 XYY= -6.0330 XXY= 0.9829 XXZ= -0.0000 XZZ= 0.0020 YZZ= 1.1383 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4648 YYYY= -130.5567 ZZZZ= -31.9503 XXXY= 13.4590 XXXZ= 0.0000 YYYX= 9.5914 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7405 XXZZ= -35.8735 YYZZ= -34.0185 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.3555 N-N= 1.655803026616D+02 E-N=-8.963778333800D+02 KE= 2.414264019317D+02 Exact polarizability: 49.081 1.214 48.702 -0.000 -0.000 28.310 Approx polarizability: 77.506 -0.201 79.885 -0.000 -0.000 41.689 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149905 0.002285565 0.000000000 2 7 0.000801218 -0.001933358 -0.000000000 3 7 0.000891491 0.000421127 0.000000000 4 6 -0.000810954 -0.001976241 -0.000000000 5 7 0.000398679 0.000989856 -0.000000000 6 1 -0.000273815 0.000367025 0.000000000 7 1 -0.000264517 0.000009410 -0.000000000 8 1 0.000407806 -0.000163383 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285565 RMS 0.000867772 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6270671268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000121 0.000108 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326082627 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34831783D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 7.97D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.33D-04 5.13D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.67D-06 3.33D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.76D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.53D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.90D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41138 -14.35088 -14.31610 -10.25292 -10.22698 Alpha occ. eigenvalues -- -1.09292 -0.91005 -0.84519 -0.65799 -0.63352 Alpha occ. eigenvalues -- -0.58210 -0.48346 -0.47591 -0.43859 -0.34498 Alpha occ. eigenvalues -- -0.31408 -0.29429 -0.28504 Alpha virt. eigenvalues -- -0.01468 -0.00700 0.02403 0.02916 0.03003 Alpha virt. eigenvalues -- 0.05232 0.05990 0.06207 0.07959 0.09392 Alpha virt. eigenvalues -- 0.12102 0.13213 0.14472 0.16422 0.16839 Alpha virt. eigenvalues -- 0.18379 0.19735 0.19939 0.20521 0.21495 Alpha virt. eigenvalues -- 0.22160 0.22996 0.23172 0.24834 0.26991 Alpha virt. eigenvalues -- 0.28651 0.31577 0.39736 0.42342 0.44263 Alpha virt. eigenvalues -- 0.49173 0.51846 0.53648 0.54606 0.55422 Alpha virt. eigenvalues -- 0.55816 0.59409 0.61645 0.67153 0.70974 Alpha virt. eigenvalues -- 0.74932 0.75117 0.75604 0.77664 0.79207 Alpha virt. eigenvalues -- 0.80605 0.82486 0.84140 0.84914 0.86511 Alpha virt. eigenvalues -- 0.88803 0.89790 0.94701 0.99052 1.02286 Alpha virt. eigenvalues -- 1.04927 1.07075 1.10946 1.23968 1.26745 Alpha virt. eigenvalues -- 1.29614 1.31397 1.32348 1.34767 1.42388 Alpha virt. eigenvalues -- 1.43325 1.46708 1.50092 1.54171 1.64509 Alpha virt. eigenvalues -- 1.67108 1.74435 1.76981 1.77174 1.82325 Alpha virt. eigenvalues -- 1.84934 1.88799 1.94930 1.98570 2.05413 Alpha virt. eigenvalues -- 2.06261 2.29451 2.36141 2.44043 2.49862 Alpha virt. eigenvalues -- 2.68435 2.70885 2.78953 2.79923 2.81090 Alpha virt. eigenvalues -- 2.84340 3.08710 3.20397 3.26393 3.27590 Alpha virt. eigenvalues -- 3.32258 3.33422 3.36670 3.39877 3.40539 Alpha virt. eigenvalues -- 3.48373 3.51417 3.54620 3.65475 3.74441 Alpha virt. eigenvalues -- 3.89357 3.92988 3.93249 3.95624 4.04312 Alpha virt. eigenvalues -- 4.48857 4.59300 4.85625 4.85862 4.89197 Alpha virt. eigenvalues -- 4.90364 4.98936 4.99358 5.01281 5.01297 Alpha virt. eigenvalues -- 5.05432 5.05732 5.16362 5.18620 5.28232 Alpha virt. eigenvalues -- 5.35247 5.43232 5.53685 5.58578 5.83328 Alpha virt. eigenvalues -- 23.98184 24.05253 35.51548 35.54400 35.63317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831877 0.444340 -0.132212 -0.118462 0.377047 0.015327 2 N 0.444340 6.698232 0.281994 -0.081465 0.017481 0.006461 3 N -0.132212 0.281994 6.347791 0.300088 -0.012071 -0.055772 4 C -0.118462 -0.081465 0.300088 4.981275 0.398155 0.429007 5 N 0.377047 0.017481 -0.012071 0.398155 6.683595 -0.046680 6 H 0.015327 0.006461 -0.055772 0.429007 -0.046680 0.528637 7 H 0.021674 -0.049637 0.374690 -0.043101 0.000471 0.000917 8 H 0.437456 -0.065101 0.016193 0.013443 -0.054424 -0.000041 7 8 1 C 0.021674 0.437456 2 N -0.049637 -0.065101 3 N 0.374690 0.016193 4 C -0.043101 0.013443 5 N 0.000471 -0.054424 6 H 0.000917 -0.000041 7 H 0.432404 0.000001 8 H 0.000001 0.544630 Mulliken charges: 1 1 C 0.122952 2 N -0.252306 3 N -0.120702 4 C 0.121060 5 N -0.363574 6 H 0.122144 7 H 0.262581 8 H 0.107844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230797 2 N -0.252306 3 N 0.141880 4 C 0.243204 5 N -0.363574 APT charges: 1 1 C 0.266177 2 N -0.269587 3 N -0.229205 4 C 0.282176 5 N -0.464804 6 H 0.087595 7 H 0.252787 8 H 0.074861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341038 2 N -0.269587 3 N 0.023582 4 C 0.369771 5 N -0.464804 Electronic spatial extent (au): = 266.8251 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0978 Y= 2.6567 Z= 0.0000 Tot= 2.8746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0117 YY= -24.6574 ZZ= -30.4078 XY= 5.8494 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6527 YY= 3.7016 ZZ= -2.0488 XY= 5.8494 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6614 YYY= 17.4038 ZZZ= 0.0000 XYY= -5.9906 XXY= 1.0093 XXZ= -0.0000 XZZ= -0.0049 YZZ= 1.1197 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5308 YYYY= -130.3915 ZZZZ= -31.9330 XXXY= 13.4256 XXXZ= -0.0000 YYYX= 9.6379 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6747 XXZZ= -35.8429 YYZZ= -34.0084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3678 N-N= 1.656270671268D+02 E-N=-8.964774558220D+02 KE= 2.414329854621D+02 Exact polarizability: 48.986 1.242 48.720 -0.000 0.000 28.296 Approx polarizability: 77.228 -0.141 79.914 0.000 0.000 41.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350918 0.000338823 0.000000000 2 7 -0.000507970 0.000544274 0.000000000 3 7 0.002718024 -0.001350532 -0.000000000 4 6 -0.001935923 0.001961661 0.000000000 5 7 0.000796144 -0.000839004 -0.000000000 6 1 0.000010932 -0.000412865 0.000000000 7 1 -0.000815563 -0.000178936 -0.000000000 8 1 0.000085275 -0.000063422 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718024 RMS 0.000908674 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6572048813 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000121 -0.000108 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326082547 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34788924D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.78D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.06D-01 8.13D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.31D-04 5.10D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.64D-06 3.39D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.69D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.44D-12 4.79D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.77D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41161 -14.35068 -14.31598 -10.25285 -10.22702 Alpha occ. eigenvalues -- -1.09336 -0.90947 -0.84583 -0.65866 -0.63334 Alpha occ. eigenvalues -- -0.58307 -0.48219 -0.47631 -0.43787 -0.34588 Alpha occ. eigenvalues -- -0.31352 -0.29424 -0.28553 Alpha virt. eigenvalues -- -0.01426 -0.00691 0.02397 0.02913 0.03009 Alpha virt. eigenvalues -- 0.05248 0.05964 0.06211 0.07909 0.09395 Alpha virt. eigenvalues -- 0.12112 0.13215 0.14508 0.16350 0.16823 Alpha virt. eigenvalues -- 0.18403 0.19701 0.19940 0.20531 0.21495 Alpha virt. eigenvalues -- 0.22137 0.23088 0.23191 0.24880 0.26979 Alpha virt. eigenvalues -- 0.28589 0.31582 0.39783 0.42356 0.44241 Alpha virt. eigenvalues -- 0.49151 0.51820 0.53730 0.54608 0.55415 Alpha virt. eigenvalues -- 0.55900 0.59381 0.61622 0.67181 0.70923 Alpha virt. eigenvalues -- 0.74914 0.75139 0.75569 0.77632 0.79193 Alpha virt. eigenvalues -- 0.80612 0.82489 0.84138 0.84905 0.86474 Alpha virt. eigenvalues -- 0.88834 0.89811 0.94713 0.99055 1.02361 Alpha virt. eigenvalues -- 1.04939 1.07099 1.10983 1.24020 1.26760 Alpha virt. eigenvalues -- 1.29715 1.31490 1.32274 1.34798 1.42239 Alpha virt. eigenvalues -- 1.43300 1.46742 1.50173 1.54278 1.64690 Alpha virt. eigenvalues -- 1.66969 1.74570 1.76838 1.77211 1.82347 Alpha virt. eigenvalues -- 1.84926 1.88922 1.95003 1.98557 2.05298 Alpha virt. eigenvalues -- 2.06197 2.29714 2.35968 2.43941 2.49658 Alpha virt. eigenvalues -- 2.68510 2.71045 2.79085 2.79979 2.81092 Alpha virt. eigenvalues -- 2.84477 3.09061 3.20390 3.26426 3.27608 Alpha virt. eigenvalues -- 3.32306 3.33552 3.36693 3.39835 3.40624 Alpha virt. eigenvalues -- 3.48557 3.51444 3.54757 3.65239 3.74481 Alpha virt. eigenvalues -- 3.89338 3.93073 3.93169 3.95632 4.04131 Alpha virt. eigenvalues -- 4.48984 4.59351 4.85647 4.85908 4.89255 Alpha virt. eigenvalues -- 4.90365 4.98843 4.99368 5.01248 5.01294 Alpha virt. eigenvalues -- 5.05523 5.05785 5.16471 5.18391 5.28794 Alpha virt. eigenvalues -- 5.35152 5.43154 5.53583 5.58669 5.83152 Alpha virt. eigenvalues -- 23.98245 24.05522 35.51521 35.54519 35.63271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831324 0.444684 -0.130837 -0.119487 0.378060 0.015149 2 N 0.444684 6.698034 0.281073 -0.080898 0.016831 0.006479 3 N -0.130837 0.281073 6.345047 0.301227 -0.012579 -0.055321 4 C -0.119487 -0.080898 0.301227 4.981811 0.397093 0.428925 5 N 0.378060 0.016831 -0.012579 0.397093 6.686010 -0.046587 6 H 0.015149 0.006479 -0.055321 0.428925 -0.046587 0.528454 7 H 0.021575 -0.050159 0.374999 -0.043057 0.000538 0.000788 8 H 0.437068 -0.064873 0.016197 0.013493 -0.054243 -0.000047 7 8 1 C 0.021575 0.437068 2 N -0.050159 -0.064873 3 N 0.374999 0.016197 4 C -0.043057 0.013493 5 N 0.000538 -0.054243 6 H 0.000788 -0.000047 7 H 0.432472 -0.000002 8 H -0.000002 0.544670 Mulliken charges: 1 1 C 0.122464 2 N -0.251171 3 N -0.119805 4 C 0.120893 5 N -0.365122 6 H 0.122159 7 H 0.262846 8 H 0.107737 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230201 2 N -0.251171 3 N 0.143041 4 C 0.243052 5 N -0.365122 APT charges: 1 1 C 0.268275 2 N -0.271937 3 N -0.228334 4 C 0.282299 5 N -0.466160 6 H 0.087837 7 H 0.253388 8 H 0.074631 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342906 2 N -0.271937 3 N 0.025054 4 C 0.370137 5 N -0.466160 Electronic spatial extent (au): = 266.7387 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0854 Y= 2.6637 Z= 0.0000 Tot= 2.8764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0192 YY= -24.6679 ZZ= -30.4030 XY= 5.8188 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6559 YY= 3.6955 ZZ= -2.0397 XY= 5.8188 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6916 YYY= 17.4044 ZZZ= 0.0000 XYY= -6.0879 XXY= 1.0010 XXZ= 0.0000 XZZ= 0.0076 YZZ= 1.1428 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4406 YYYY= -130.4008 ZZZZ= -31.9177 XXXY= 13.4205 XXXZ= -0.0000 YYYX= 9.4760 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.7151 XXZZ= -35.8312 YYZZ= -33.9869 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3393 N-N= 1.656572048813D+02 E-N=-8.965407430570D+02 KE= 2.414386459667D+02 Exact polarizability: 48.976 1.183 48.680 0.000 0.000 28.278 Approx polarizability: 77.204 -0.237 79.831 0.000 -0.000 41.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348738 -0.000341170 0.000000000 2 7 0.000503231 -0.000547867 0.000000000 3 7 -0.002747956 0.001409022 0.000000000 4 6 0.001979923 -0.001982075 -0.000000000 5 7 -0.000798552 0.000834210 -0.000000000 6 1 -0.000017111 0.000410188 0.000000000 7 1 0.000817011 0.000153765 -0.000000000 8 1 -0.000085284 0.000063927 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747956 RMS 0.000921534 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6367462346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000196 -0.000091 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326080837 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34913939D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.25D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.88D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.02D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.39D-04 5.09D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.68D-09 1.32D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.44D-12 4.78D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.83D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41171 -14.35075 -14.31601 -10.25297 -10.22683 Alpha occ. eigenvalues -- -1.09339 -0.90909 -0.84609 -0.65820 -0.63355 Alpha occ. eigenvalues -- -0.58252 -0.48321 -0.47622 -0.43779 -0.34541 Alpha occ. eigenvalues -- -0.31342 -0.29418 -0.28558 Alpha virt. eigenvalues -- -0.01443 -0.00704 0.02404 0.02910 0.03007 Alpha virt. eigenvalues -- 0.05240 0.05966 0.06208 0.07939 0.09395 Alpha virt. eigenvalues -- 0.12109 0.13214 0.14472 0.16365 0.16843 Alpha virt. eigenvalues -- 0.18389 0.19726 0.19940 0.20546 0.21498 Alpha virt. eigenvalues -- 0.22144 0.23033 0.23163 0.24895 0.27000 Alpha virt. eigenvalues -- 0.28613 0.31583 0.39768 0.42336 0.44259 Alpha virt. eigenvalues -- 0.49169 0.51828 0.53651 0.54607 0.55423 Alpha virt. eigenvalues -- 0.55842 0.59416 0.61560 0.67195 0.70974 Alpha virt. eigenvalues -- 0.74888 0.75137 0.75579 0.77635 0.79224 Alpha virt. eigenvalues -- 0.80576 0.82510 0.84124 0.84901 0.86478 Alpha virt. eigenvalues -- 0.88824 0.89813 0.94739 0.99051 1.02340 Alpha virt. eigenvalues -- 1.04935 1.07066 1.10973 1.24016 1.26705 Alpha virt. eigenvalues -- 1.29617 1.31485 1.32312 1.34764 1.42308 Alpha virt. eigenvalues -- 1.43364 1.46726 1.50127 1.54162 1.64560 Alpha virt. eigenvalues -- 1.66987 1.74523 1.76945 1.77150 1.82374 Alpha virt. eigenvalues -- 1.84982 1.88859 1.94932 1.98600 2.05347 Alpha virt. eigenvalues -- 2.06254 2.29704 2.35989 2.43879 2.49800 Alpha virt. eigenvalues -- 2.68405 2.70930 2.79035 2.79897 2.81094 Alpha virt. eigenvalues -- 2.84380 3.08909 3.20381 3.26406 3.27587 Alpha virt. eigenvalues -- 3.32244 3.33481 3.36677 3.39835 3.40534 Alpha virt. eigenvalues -- 3.48432 3.51391 3.54662 3.65299 3.74474 Alpha virt. eigenvalues -- 3.89262 3.93123 3.93127 3.95703 4.04366 Alpha virt. eigenvalues -- 4.49039 4.59226 4.85627 4.85883 4.89147 Alpha virt. eigenvalues -- 4.90371 4.98905 4.99273 5.01266 5.01268 Alpha virt. eigenvalues -- 5.05461 5.05788 5.16372 5.18615 5.28527 Alpha virt. eigenvalues -- 5.35248 5.43176 5.53700 5.58485 5.83368 Alpha virt. eigenvalues -- 23.98215 24.05249 35.51630 35.54394 35.63247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831177 0.444409 -0.130911 -0.119549 0.377274 0.015194 2 N 0.444409 6.698411 0.281059 -0.080618 0.017151 0.006524 3 N -0.130911 0.281059 6.344493 0.301328 -0.013115 -0.055206 4 C -0.119549 -0.080618 0.301328 4.982183 0.397812 0.428570 5 N 0.377274 0.017151 -0.013115 0.397812 6.686892 -0.046430 6 H 0.015194 0.006524 -0.055206 0.428570 -0.046430 0.528029 7 H 0.021657 -0.049969 0.374994 -0.043364 0.000535 0.000822 8 H 0.437450 -0.065132 0.016325 0.013352 -0.054458 -0.000048 7 8 1 C 0.021657 0.437450 2 N -0.049969 -0.065132 3 N 0.374994 0.016325 4 C -0.043364 0.013352 5 N 0.000535 -0.054458 6 H 0.000822 -0.000048 7 H 0.432632 0.000003 8 H 0.000003 0.544865 Mulliken charges: 1 1 C 0.123300 2 N -0.251834 3 N -0.118968 4 C 0.120286 5 N -0.365662 6 H 0.122544 7 H 0.262691 8 H 0.107643 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230942 2 N -0.251834 3 N 0.143723 4 C 0.242830 5 N -0.365662 APT charges: 1 1 C 0.267804 2 N -0.271378 3 N -0.227346 4 C 0.280211 5 N -0.465133 6 H 0.088247 7 H 0.252993 8 H 0.074602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342406 2 N -0.271378 3 N 0.025648 4 C 0.368458 5 N -0.465133 Electronic spatial extent (au): = 266.7990 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0919 Y= 2.6680 Z= -0.0000 Tot= 2.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0105 YY= -24.6664 ZZ= -30.4060 XY= 5.8456 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6495 YY= 3.6946 ZZ= -2.0451 XY= 5.8456 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6894 YYY= 17.4154 ZZZ= 0.0000 XYY= -6.0370 XXY= 1.0240 XXZ= 0.0000 XZZ= -0.0174 YZZ= 1.1392 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4116 YYYY= -130.4003 ZZZZ= -31.9276 XXXY= 13.3719 XXXZ= -0.0000 YYYX= 9.6266 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.7357 XXZZ= -35.8365 YYZZ= -34.0032 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3526 N-N= 1.656367462346D+02 E-N=-8.964972811908D+02 KE= 2.414346761094D+02 Exact polarizability: 48.976 1.218 48.704 0.000 0.000 28.289 Approx polarizability: 77.197 -0.150 79.862 0.000 0.000 41.660 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001805793 -0.002145718 -0.000000000 2 7 -0.001371173 0.001592646 0.000000000 3 7 0.001368737 0.000379143 -0.000000000 4 6 -0.000551225 -0.002741625 0.000000000 5 7 0.000045777 0.002312727 -0.000000000 6 1 -0.000275538 0.000336496 0.000000000 7 1 -0.000574884 -0.000004779 -0.000000000 8 1 -0.000447488 0.000271109 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741625 RMS 0.001085192 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6476127205 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000196 0.000091 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000023 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326080826 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34706716D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.21D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.08D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.25D-04 5.14D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.36D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.77D-09 1.33D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.52D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.83D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41128 -14.35081 -14.31608 -10.25281 -10.22717 Alpha occ. eigenvalues -- -1.09290 -0.91042 -0.84493 -0.65844 -0.63333 Alpha occ. eigenvalues -- -0.58265 -0.48245 -0.47600 -0.43865 -0.34545 Alpha occ. eigenvalues -- -0.31417 -0.29436 -0.28499 Alpha virt. eigenvalues -- -0.01452 -0.00687 0.02396 0.02919 0.03005 Alpha virt. eigenvalues -- 0.05240 0.05988 0.06210 0.07929 0.09392 Alpha virt. eigenvalues -- 0.12105 0.13214 0.14508 0.16407 0.16819 Alpha virt. eigenvalues -- 0.18392 0.19710 0.19939 0.20506 0.21492 Alpha virt. eigenvalues -- 0.22152 0.23054 0.23199 0.24817 0.26970 Alpha virt. eigenvalues -- 0.28626 0.31575 0.39750 0.42361 0.44246 Alpha virt. eigenvalues -- 0.49154 0.51838 0.53727 0.54606 0.55415 Alpha virt. eigenvalues -- 0.55874 0.59377 0.61708 0.67140 0.70921 Alpha virt. eigenvalues -- 0.74959 0.75120 0.75593 0.77660 0.79175 Alpha virt. eigenvalues -- 0.80642 0.82465 0.84155 0.84918 0.86505 Alpha virt. eigenvalues -- 0.88813 0.89789 0.94674 0.99055 1.02306 Alpha virt. eigenvalues -- 1.04932 1.07107 1.10956 1.23973 1.26801 Alpha virt. eigenvalues -- 1.29711 1.31402 1.32311 1.34802 1.42318 Alpha virt. eigenvalues -- 1.43261 1.46725 1.50141 1.54290 1.64636 Alpha virt. eigenvalues -- 1.67094 1.74473 1.76883 1.77228 1.82300 Alpha virt. eigenvalues -- 1.84883 1.88863 1.95003 1.98525 2.05365 Alpha virt. eigenvalues -- 2.06203 2.29475 2.36099 2.44107 2.49726 Alpha virt. eigenvalues -- 2.68545 2.71001 2.79005 2.80005 2.81088 Alpha virt. eigenvalues -- 2.84428 3.08863 3.20406 3.26412 3.27611 Alpha virt. eigenvalues -- 3.32325 3.33490 3.36686 3.39876 3.40638 Alpha virt. eigenvalues -- 3.48473 3.51479 3.54724 3.65419 3.74447 Alpha virt. eigenvalues -- 3.89427 3.92933 3.93295 3.95554 4.04077 Alpha virt. eigenvalues -- 4.48801 4.59424 4.85654 4.85878 4.89308 Alpha virt. eigenvalues -- 4.90358 4.98873 4.99447 5.01283 5.01307 Alpha virt. eigenvalues -- 5.05494 5.05731 5.16457 5.18400 5.28499 Alpha virt. eigenvalues -- 5.35150 5.43208 5.53570 5.58758 5.83122 Alpha virt. eigenvalues -- 23.98210 24.05528 35.51436 35.54528 35.63344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832055 0.444608 -0.132143 -0.118397 0.377833 0.015284 2 N 0.444608 6.697828 0.282029 -0.081743 0.017161 0.006415 3 N -0.132143 0.282029 6.348361 0.299962 -0.011533 -0.055891 4 C -0.118397 -0.081743 0.299962 4.980908 0.397431 0.429366 5 N 0.377833 0.017161 -0.011533 0.397431 6.682707 -0.046839 6 H 0.015284 0.006415 -0.055891 0.429366 -0.046839 0.529063 7 H 0.021592 -0.049832 0.374709 -0.042789 0.000473 0.000883 8 H 0.437078 -0.064849 0.016068 0.013581 -0.054213 -0.000040 7 8 1 C 0.021592 0.437078 2 N -0.049832 -0.064849 3 N 0.374709 0.016068 4 C -0.042789 0.013581 5 N 0.000473 -0.054213 6 H 0.000883 -0.000040 7 H 0.432244 -0.000004 8 H -0.000004 0.544436 Mulliken charges: 1 1 C 0.122091 2 N -0.251618 3 N -0.121562 4 C 0.121681 5 N -0.363020 6 H 0.121758 7 H 0.262726 8 H 0.107944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230035 2 N -0.251618 3 N 0.141164 4 C 0.243439 5 N -0.363020 APT charges: 1 1 C 0.266656 2 N -0.270154 3 N -0.230193 4 C 0.284276 5 N -0.465838 6 H 0.087185 7 H 0.253176 8 H 0.074892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341548 2 N -0.270154 3 N 0.022983 4 C 0.371461 5 N -0.465838 Electronic spatial extent (au): = 266.7648 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0913 Y= 2.6523 Z= 0.0000 Tot= 2.8681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0205 YY= -24.6589 ZZ= -30.4048 XY= 5.8225 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6591 YY= 3.7025 ZZ= -2.0434 XY= 5.8225 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6635 YYY= 17.3930 ZZZ= 0.0000 XYY= -6.0414 XXY= 0.9862 XXZ= 0.0000 XZZ= 0.0201 YZZ= 1.1234 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5592 YYYY= -130.3919 ZZZZ= -31.9231 XXXY= 13.4738 XXXZ= -0.0000 YYYX= 9.4864 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6547 XXZZ= -35.8375 YYZZ= -33.9920 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3546 N-N= 1.656476127205D+02 E-N=-8.965210930224D+02 KE= 2.414369930043D+02 Exact polarizability: 48.986 1.207 48.697 0.000 0.000 28.285 Approx polarizability: 77.233 -0.228 79.884 0.000 0.000 41.651 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001810154 0.002112692 -0.000000000 2 7 0.001363404 -0.001570928 0.000000000 3 7 -0.001368730 -0.000364366 0.000000000 4 6 0.000569728 0.002768052 -0.000000000 5 7 -0.000051786 -0.002339392 0.000000000 6 1 0.000271566 -0.000338878 -0.000000000 7 1 0.000574277 -0.000001997 -0.000000000 8 1 0.000451694 -0.000265184 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002768052 RMS 0.001086429 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6259269681 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000267 0.000135 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326026882 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34805020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.22D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.08D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.03D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.26D-04 5.11D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.65D-06 3.39D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.67D-09 1.32D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.35D-12 4.76D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.72D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41149 -14.35076 -14.31604 -10.25367 -10.22678 Alpha occ. eigenvalues -- -1.09326 -0.90990 -0.84540 -0.65799 -0.63373 Alpha occ. eigenvalues -- -0.58172 -0.48226 -0.47619 -0.43820 -0.34542 Alpha occ. eigenvalues -- -0.31385 -0.29429 -0.28529 Alpha virt. eigenvalues -- -0.01432 -0.00698 0.02397 0.02881 0.03007 Alpha virt. eigenvalues -- 0.05242 0.05977 0.06203 0.07920 0.09392 Alpha virt. eigenvalues -- 0.12097 0.13214 0.14490 0.16329 0.16794 Alpha virt. eigenvalues -- 0.18306 0.19719 0.19939 0.20569 0.21494 Alpha virt. eigenvalues -- 0.22148 0.23067 0.23174 0.24867 0.26981 Alpha virt. eigenvalues -- 0.28618 0.31579 0.39764 0.42344 0.44259 Alpha virt. eigenvalues -- 0.49053 0.51818 0.53698 0.54608 0.55426 Alpha virt. eigenvalues -- 0.55845 0.59396 0.61612 0.67129 0.70932 Alpha virt. eigenvalues -- 0.74939 0.75145 0.75583 0.77669 0.79195 Alpha virt. eigenvalues -- 0.80613 0.82466 0.84141 0.84880 0.86506 Alpha virt. eigenvalues -- 0.88815 0.89804 0.94616 0.99071 1.02290 Alpha virt. eigenvalues -- 1.04933 1.07100 1.10979 1.23973 1.26751 Alpha virt. eigenvalues -- 1.29666 1.31462 1.32306 1.34806 1.42318 Alpha virt. eigenvalues -- 1.43283 1.46639 1.50104 1.54258 1.64622 Alpha virt. eigenvalues -- 1.67016 1.74523 1.76616 1.77082 1.82289 Alpha virt. eigenvalues -- 1.84926 1.88857 1.95168 1.98560 2.05332 Alpha virt. eigenvalues -- 2.05787 2.29528 2.35672 2.43591 2.49681 Alpha virt. eigenvalues -- 2.68377 2.71027 2.78998 2.79928 2.81102 Alpha virt. eigenvalues -- 2.84198 3.08744 3.20432 3.26394 3.27602 Alpha virt. eigenvalues -- 3.32318 3.33538 3.36756 3.39855 3.40567 Alpha virt. eigenvalues -- 3.48545 3.51484 3.54815 3.65371 3.74467 Alpha virt. eigenvalues -- 3.88474 3.93214 3.93250 3.95623 4.03886 Alpha virt. eigenvalues -- 4.48971 4.59333 4.85626 4.85874 4.89187 Alpha virt. eigenvalues -- 4.90368 4.98884 4.99323 5.01266 5.01283 Alpha virt. eigenvalues -- 5.05476 5.05742 5.16422 5.18459 5.28505 Alpha virt. eigenvalues -- 5.35211 5.43167 5.53592 5.58662 5.83235 Alpha virt. eigenvalues -- 23.98165 24.05124 35.51536 35.54471 35.63287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828008 0.445742 -0.131819 -0.118651 0.378501 0.014755 2 N 0.445742 6.698286 0.280750 -0.080766 0.016551 0.006872 3 N -0.131819 0.280750 6.347987 0.298594 -0.011809 -0.056292 4 C -0.118651 -0.080766 0.298594 4.988718 0.396692 0.428644 5 N 0.378501 0.016551 -0.011809 0.396692 6.684343 -0.046902 6 H 0.014755 0.006872 -0.056292 0.428644 -0.046902 0.527868 7 H 0.021620 -0.049944 0.374915 -0.043057 0.000520 0.000855 8 H 0.437309 -0.064761 0.016070 0.013605 -0.054192 -0.000047 7 8 1 C 0.021620 0.437309 2 N -0.049944 -0.064761 3 N 0.374915 0.016070 4 C -0.043057 0.013605 5 N 0.000520 -0.054192 6 H 0.000855 -0.000047 7 H 0.432305 -0.000001 8 H -0.000001 0.544971 Mulliken charges: 1 1 C 0.124534 2 N -0.252731 3 N -0.118397 4 C 0.116220 5 N -0.363705 6 H 0.124246 7 H 0.262788 8 H 0.107045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231580 2 N -0.252731 3 N 0.144390 4 C 0.240466 5 N -0.363705 APT charges: 1 1 C 0.266059 2 N -0.270933 3 N -0.229545 4 C 0.286293 5 N -0.466638 6 H 0.086527 7 H 0.253201 8 H 0.075037 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341096 2 N -0.270933 3 N 0.023656 4 C 0.372819 5 N -0.466638 Electronic spatial extent (au): = 266.8504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0912 Y= 2.6585 Z= -0.0000 Tot= 2.8737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0122 YY= -24.6651 ZZ= -30.4108 XY= 5.8334 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6495 YY= 3.6976 ZZ= -2.0481 XY= 5.8334 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6774 YYY= 17.3772 ZZZ= -0.0000 XYY= -6.0509 XXY= 1.0146 XXZ= 0.0000 XZZ= -0.0260 YZZ= 1.1170 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5268 YYYY= -130.3673 ZZZZ= -31.9321 XXXY= 13.4598 XXXZ= -0.0000 YYYX= 9.4979 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.7359 XXZZ= -35.8936 YYZZ= -33.9875 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.3634 N-N= 1.656259269681D+02 E-N=-8.964718164290D+02 KE= 2.414286446824D+02 Exact polarizability: 49.108 1.239 48.692 0.000 -0.000 28.292 Approx polarizability: 77.311 -0.165 79.882 0.000 -0.000 41.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287878 0.001951557 0.000000000 2 7 -0.000116585 -0.000157001 -0.000000000 3 7 -0.000265069 -0.000021158 0.000000000 4 6 0.006839161 0.002346874 -0.000000000 5 7 -0.000114428 -0.000224177 0.000000000 6 1 -0.006308669 -0.002206006 -0.000000000 7 1 0.000049567 0.000108667 0.000000000 8 1 -0.001371855 -0.001798756 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839161 RMS 0.002118559 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6590888832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000267 -0.000135 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326024566 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34815711D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.07D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.38D-04 5.16D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.66D-06 3.33D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D-09 1.34D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.63D-12 4.84D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.95D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.96D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41150 -14.35080 -14.31605 -10.25210 -10.22722 Alpha occ. eigenvalues -- -1.09303 -0.90962 -0.84563 -0.65868 -0.63315 Alpha occ. eigenvalues -- -0.58347 -0.48341 -0.47603 -0.43823 -0.34544 Alpha occ. eigenvalues -- -0.31375 -0.29424 -0.28529 Alpha virt. eigenvalues -- -0.01463 -0.00693 0.02402 0.02946 0.03006 Alpha virt. eigenvalues -- 0.05237 0.05977 0.06215 0.07948 0.09395 Alpha virt. eigenvalues -- 0.12117 0.13214 0.14490 0.16429 0.16870 Alpha virt. eigenvalues -- 0.18485 0.19717 0.19940 0.20485 0.21495 Alpha virt. eigenvalues -- 0.22149 0.23031 0.23176 0.24845 0.26988 Alpha virt. eigenvalues -- 0.28622 0.31579 0.39756 0.42353 0.44245 Alpha virt. eigenvalues -- 0.49266 0.51848 0.53684 0.54605 0.55411 Alpha virt. eigenvalues -- 0.55870 0.59394 0.61659 0.67206 0.70965 Alpha virt. eigenvalues -- 0.74905 0.75113 0.75588 0.77628 0.79206 Alpha virt. eigenvalues -- 0.80604 0.82509 0.84137 0.84940 0.86478 Alpha virt. eigenvalues -- 0.88823 0.89797 0.94799 0.99035 1.02361 Alpha virt. eigenvalues -- 1.04934 1.07074 1.10951 1.24014 1.26755 Alpha virt. eigenvalues -- 1.29663 1.31426 1.32317 1.34760 1.42309 Alpha virt. eigenvalues -- 1.43337 1.46811 1.50165 1.54192 1.64576 Alpha virt. eigenvalues -- 1.67058 1.74482 1.77197 1.77296 1.82389 Alpha virt. eigenvalues -- 1.84936 1.88862 1.94766 1.98568 2.05374 Alpha virt. eigenvalues -- 2.06678 2.29627 2.36421 2.44359 2.49890 Alpha virt. eigenvalues -- 2.68590 2.70886 2.79039 2.79977 2.81078 Alpha virt. eigenvalues -- 2.84646 3.09018 3.20361 3.26424 3.27596 Alpha virt. eigenvalues -- 3.32248 3.33434 3.36607 3.39843 3.40604 Alpha virt. eigenvalues -- 3.48373 3.51380 3.54538 3.65349 3.74454 Alpha virt. eigenvalues -- 3.89998 3.93018 3.93204 3.95633 4.04642 Alpha virt. eigenvalues -- 4.48868 4.59318 4.85653 4.85887 4.89272 Alpha virt. eigenvalues -- 4.90361 4.98893 4.99409 5.01279 5.01291 Alpha virt. eigenvalues -- 5.05477 5.05776 5.16411 5.18553 5.28524 Alpha virt. eigenvalues -- 5.35187 5.43217 5.53683 5.58586 5.83240 Alpha virt. eigenvalues -- 23.98247 24.05687 35.51530 35.54451 35.63297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835235 0.443249 -0.131217 -0.119327 0.376590 0.015725 2 N 0.443249 6.697949 0.282323 -0.081554 0.017759 0.006061 3 N -0.131217 0.282323 6.344854 0.302661 -0.012822 -0.054793 4 C -0.119327 -0.081554 0.302661 4.974399 0.398525 0.429282 5 N 0.376590 0.017759 -0.012822 0.398525 6.685279 -0.046369 6 H 0.015725 0.006061 -0.054793 0.429282 -0.046369 0.529314 7 H 0.021632 -0.049861 0.374802 -0.043105 0.000488 0.000848 8 H 0.437216 -0.065213 0.016320 0.013329 -0.054476 -0.000041 7 8 1 C 0.021632 0.437216 2 N -0.049861 -0.065213 3 N 0.374802 0.016320 4 C -0.043105 0.013329 5 N 0.000488 -0.054476 6 H 0.000848 -0.000041 7 H 0.432572 -0.000001 8 H -0.000001 0.544338 Mulliken charges: 1 1 C 0.120897 2 N -0.250713 3 N -0.122127 4 C 0.125790 5 N -0.364974 6 H 0.119973 7 H 0.262625 8 H 0.108528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229426 2 N -0.250713 3 N 0.140498 4 C 0.245763 5 N -0.364974 APT charges: 1 1 C 0.268394 2 N -0.270592 3 N -0.227994 4 C 0.278237 5 N -0.464341 6 H 0.088879 7 H 0.252965 8 H 0.074452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342846 2 N -0.270592 3 N 0.024972 4 C 0.367116 5 N -0.464341 Electronic spatial extent (au): = 266.7135 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0919 Y= 2.6619 Z= -0.0000 Tot= 2.8771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0189 YY= -24.6600 ZZ= -30.3999 XY= 5.8346 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6593 YY= 3.6996 ZZ= -2.0402 XY= 5.8346 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6753 YYY= 17.4313 ZZZ= -0.0000 XYY= -6.0277 XXY= 0.9955 XXZ= 0.0000 XZZ= 0.0286 YZZ= 1.1455 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4441 YYYY= -130.4232 ZZZZ= -31.9183 XXXY= 13.3864 XXXZ= -0.0000 YYYX= 9.6150 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -54.6543 XXZZ= -35.7807 YYZZ= -34.0074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3440 N-N= 1.656590888832D+02 E-N=-8.965478431688D+02 KE= 2.414434056892D+02 Exact polarizability: 48.856 1.187 48.708 0.000 0.000 28.282 Approx polarizability: 77.124 -0.211 79.862 0.000 0.000 41.646 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001263313 -0.001918101 -0.000000000 2 7 0.000117658 0.000157209 0.000000000 3 7 0.000267234 0.000021780 -0.000000000 4 6 -0.007208743 -0.002481174 0.000000000 5 7 0.000116761 0.000226014 -0.000000000 6 1 0.006672442 0.002335005 -0.000000000 7 1 -0.000048945 -0.000107318 0.000000000 8 1 0.001346907 0.001766585 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007208743 RMS 0.002222002 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6766261151 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000072 0.000165 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326024185 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34830327D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.06D-01 7.92D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.34D-04 5.07D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.67D-06 3.37D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.72D-09 1.29D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.39D-12 4.70D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.74D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 41.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41148 -14.35080 -14.31599 -10.25257 -10.22617 Alpha occ. eigenvalues -- -1.09291 -0.90955 -0.84554 -0.65844 -0.63436 Alpha occ. eigenvalues -- -0.58284 -0.48337 -0.47597 -0.43959 -0.34545 Alpha occ. eigenvalues -- -0.31370 -0.29409 -0.28524 Alpha virt. eigenvalues -- -0.01453 -0.00691 0.02387 0.02928 0.03012 Alpha virt. eigenvalues -- 0.05279 0.05974 0.06216 0.07942 0.09399 Alpha virt. eigenvalues -- 0.12121 0.13214 0.14491 0.16418 0.16845 Alpha virt. eigenvalues -- 0.18479 0.19720 0.19939 0.20661 0.21495 Alpha virt. eigenvalues -- 0.22152 0.23045 0.23165 0.24849 0.26981 Alpha virt. eigenvalues -- 0.28631 0.31579 0.39753 0.42323 0.44229 Alpha virt. eigenvalues -- 0.49246 0.51843 0.53845 0.54624 0.55406 Alpha virt. eigenvalues -- 0.55894 0.59493 0.61674 0.67163 0.70958 Alpha virt. eigenvalues -- 0.74937 0.75115 0.75590 0.77646 0.79218 Alpha virt. eigenvalues -- 0.80591 0.82448 0.84142 0.84915 0.86504 Alpha virt. eigenvalues -- 0.88819 0.89793 0.94783 0.99112 1.02396 Alpha virt. eigenvalues -- 1.04937 1.07116 1.10950 1.24000 1.26801 Alpha virt. eigenvalues -- 1.29673 1.31419 1.32309 1.34762 1.42309 Alpha virt. eigenvalues -- 1.43340 1.46780 1.50174 1.54304 1.64607 Alpha virt. eigenvalues -- 1.67101 1.74507 1.76995 1.77208 1.82392 Alpha virt. eigenvalues -- 1.85017 1.88986 1.95563 1.98554 2.05364 Alpha virt. eigenvalues -- 2.06447 2.29838 2.36572 2.44532 2.50246 Alpha virt. eigenvalues -- 2.68566 2.71053 2.78950 2.80001 2.81130 Alpha virt. eigenvalues -- 2.85026 3.08943 3.20395 3.26407 3.27624 Alpha virt. eigenvalues -- 3.32292 3.33443 3.36493 3.39713 3.40424 Alpha virt. eigenvalues -- 3.48434 3.51322 3.54687 3.65108 3.74454 Alpha virt. eigenvalues -- 3.89895 3.93207 3.94331 3.95621 4.04519 Alpha virt. eigenvalues -- 4.48932 4.59353 4.85646 4.85880 4.89257 Alpha virt. eigenvalues -- 4.90381 4.98900 4.99457 5.01302 5.01307 Alpha virt. eigenvalues -- 5.05469 5.05767 5.16406 5.18501 5.28487 Alpha virt. eigenvalues -- 5.35224 5.43317 5.53697 5.58590 5.83193 Alpha virt. eigenvalues -- 23.98674 24.05621 35.51526 35.54433 35.63284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824586 0.446152 -0.132409 -0.119208 0.378682 0.015369 2 N 0.446152 6.696401 0.283378 -0.081539 0.016799 0.006309 3 N -0.132409 0.283378 6.344848 0.300993 -0.011901 -0.055283 4 C -0.119208 -0.081539 0.300993 4.980361 0.397290 0.429134 5 N 0.378682 0.016799 -0.011901 0.397290 6.685160 -0.046553 6 H 0.015369 0.006309 -0.055283 0.429134 -0.046553 0.528755 7 H 0.021637 -0.049946 0.374849 -0.043088 0.000494 0.000851 8 H 0.437541 -0.064237 0.015722 0.013841 -0.053891 -0.000039 7 8 1 C 0.021637 0.437541 2 N -0.049946 -0.064237 3 N 0.374849 0.015722 4 C -0.043088 0.013841 5 N 0.000494 -0.053891 6 H 0.000851 -0.000039 7 H 0.432453 -0.000001 8 H -0.000001 0.545543 Mulliken charges: 1 1 C 0.127650 2 N -0.253317 3 N -0.120197 4 C 0.122216 5 N -0.366080 6 H 0.121456 7 H 0.262752 8 H 0.105520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233170 2 N -0.253317 3 N 0.142554 4 C 0.243672 5 N -0.366080 APT charges: 1 1 C 0.263545 2 N -0.269654 3 N -0.228050 4 C 0.280982 5 N -0.463882 6 H 0.088142 7 H 0.253085 8 H 0.075831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339377 2 N -0.269654 3 N 0.025035 4 C 0.369124 5 N -0.463882 Electronic spatial extent (au): = 266.6420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0898 Y= 2.6601 Z= -0.0000 Tot= 2.8747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0154 YY= -24.6609 ZZ= -30.3946 XY= 5.8345 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6584 YY= 3.6960 ZZ= -2.0376 XY= 5.8345 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6477 YYY= 17.3977 ZZZ= -0.0000 XYY= -6.0248 XXY= 1.0035 XXZ= 0.0000 XZZ= -0.0070 YZZ= 1.1144 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.3767 YYYY= -130.2732 ZZZZ= -31.9125 XXXY= 13.4723 XXXZ= -0.0000 YYYX= 9.5918 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.6948 XXZZ= -35.7909 YYZZ= -33.9507 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.3101 N-N= 1.656766261151D+02 E-N=-8.965884594657D+02 KE= 2.414509254173D+02 Exact polarizability: 48.863 1.118 48.587 0.000 -0.000 28.277 Approx polarizability: 77.096 -0.265 79.774 0.000 -0.000 41.636 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004613464 0.006157102 -0.000000000 2 7 0.000158645 -0.000159825 -0.000000000 3 7 -0.000077869 -0.000133907 0.000000000 4 6 -0.002384200 -0.000951463 -0.000000000 5 7 -0.000111016 0.000072923 0.000000000 6 1 0.002125164 0.000740844 0.000000000 7 1 -0.000023188 -0.000081860 0.000000000 8 1 -0.004301000 -0.005643814 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157102 RMS 0.002248144 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6083916845 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000072 -0.000165 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326026672 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34790534D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.79D+01 4.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.08D-01 8.18D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.32D-04 5.14D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.64D-06 3.34D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.74D-09 1.37D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.59D-12 4.89D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.91D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41151 -14.35077 -14.31609 -10.25321 -10.22783 Alpha occ. eigenvalues -- -1.09338 -0.90997 -0.84549 -0.65821 -0.63254 Alpha occ. eigenvalues -- -0.58234 -0.48230 -0.47625 -0.43685 -0.34541 Alpha occ. eigenvalues -- -0.31389 -0.29444 -0.28534 Alpha virt. eigenvalues -- -0.01442 -0.00700 0.02413 0.02900 0.03000 Alpha virt. eigenvalues -- 0.05200 0.05980 0.06202 0.07926 0.09388 Alpha virt. eigenvalues -- 0.12093 0.13213 0.14489 0.16352 0.16819 Alpha virt. eigenvalues -- 0.18297 0.19716 0.19940 0.20396 0.21494 Alpha virt. eigenvalues -- 0.22145 0.23054 0.23185 0.24864 0.26988 Alpha virt. eigenvalues -- 0.28609 0.31580 0.39767 0.42374 0.44275 Alpha virt. eigenvalues -- 0.49076 0.51823 0.53528 0.54590 0.55431 Alpha virt. eigenvalues -- 0.55825 0.59302 0.61595 0.67171 0.70937 Alpha virt. eigenvalues -- 0.74904 0.75142 0.75581 0.77651 0.79184 Alpha virt. eigenvalues -- 0.80627 0.82527 0.84136 0.84904 0.86480 Alpha virt. eigenvalues -- 0.88818 0.89809 0.94632 0.98994 1.02254 Alpha virt. eigenvalues -- 1.04929 1.07059 1.10980 1.23987 1.26703 Alpha virt. eigenvalues -- 1.29656 1.31470 1.32315 1.34804 1.42318 Alpha virt. eigenvalues -- 1.43281 1.46670 1.50095 1.54146 1.64592 Alpha virt. eigenvalues -- 1.66972 1.74498 1.76823 1.77173 1.82280 Alpha virt. eigenvalues -- 1.84844 1.88732 1.94367 1.98575 2.05345 Alpha virt. eigenvalues -- 2.06021 2.29331 2.35515 2.43457 2.49302 Alpha virt. eigenvalues -- 2.68385 2.70863 2.79061 2.79902 2.81052 Alpha virt. eigenvalues -- 2.83823 3.08830 3.20399 3.26410 3.27573 Alpha virt. eigenvalues -- 3.32276 3.33526 3.36868 3.39982 3.40747 Alpha virt. eigenvalues -- 3.48490 3.51537 3.54673 3.65605 3.74467 Alpha virt. eigenvalues -- 3.88698 3.91864 3.93210 3.95634 4.03957 Alpha virt. eigenvalues -- 4.48909 4.59302 4.85633 4.85880 4.89201 Alpha virt. eigenvalues -- 4.90348 4.98878 4.99274 5.01243 5.01267 Alpha virt. eigenvalues -- 5.05484 5.05751 5.16427 5.18512 5.28542 Alpha virt. eigenvalues -- 5.35174 5.43067 5.53577 5.58659 5.83282 Alpha virt. eigenvalues -- 23.97766 24.05167 35.51541 35.54488 35.63300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838690 0.442790 -0.130593 -0.118769 0.376392 0.015108 2 N 0.442790 6.699877 0.279670 -0.080798 0.017528 0.006629 3 N -0.130593 0.279670 6.348011 0.300284 -0.012747 -0.055808 4 C -0.118769 -0.080798 0.300284 4.982725 0.397941 0.428802 5 N 0.376392 0.017528 -0.012747 0.397941 6.684462 -0.046715 6 H 0.015108 0.006629 -0.055808 0.428802 -0.046715 0.528345 7 H 0.021613 -0.049856 0.374862 -0.043068 0.000514 0.000853 8 H 0.436983 -0.065737 0.016663 0.013090 -0.054778 -0.000049 7 8 1 C 0.021613 0.436983 2 N -0.049856 -0.065737 3 N 0.374862 0.016663 4 C -0.043068 0.013090 5 N 0.000514 -0.054778 6 H 0.000853 -0.000049 7 H 0.432424 -0.000001 8 H -0.000001 0.543857 Mulliken charges: 1 1 C 0.117787 2 N -0.250103 3 N -0.120343 4 C 0.119793 5 N -0.362597 6 H 0.122834 7 H 0.262658 8 H 0.109972 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227758 2 N -0.250103 3 N 0.142315 4 C 0.242627 5 N -0.362597 APT charges: 1 1 C 0.270962 2 N -0.271879 3 N -0.229488 4 C 0.283501 5 N -0.467094 6 H 0.087286 7 H 0.253079 8 H 0.073632 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344595 2 N -0.271879 3 N 0.023591 4 C 0.370787 5 N -0.467094 Electronic spatial extent (au): = 266.9219 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0936 Y= 2.6604 Z= -0.0000 Tot= 2.8764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0157 YY= -24.6644 ZZ= -30.4161 XY= 5.8335 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6503 YY= 3.7010 ZZ= -2.0507 XY= 5.8335 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7056 YYY= 17.4112 ZZZ= -0.0000 XYY= -6.0536 XXY= 1.0069 XXZ= -0.0000 XZZ= 0.0098 YZZ= 1.1483 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.5943 YYYY= -130.5186 ZZZZ= -31.9379 XXXY= 13.3734 XXXZ= 0.0000 YYYX= 9.5213 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -54.6952 XXZZ= -35.8831 YYZZ= -34.0446 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.3974 N-N= 1.656083916845D+02 E-N=-8.964311879638D+02 KE= 2.414211202330D+02 Exact polarizability: 49.100 1.309 48.815 -0.000 0.000 28.297 Approx polarizability: 77.336 -0.110 79.972 -0.000 0.000 41.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004374575 -0.005843951 -0.000000000 2 7 -0.000158864 0.000157589 0.000000000 3 7 0.000077588 0.000132888 -0.000000000 4 6 0.002345330 0.000936147 0.000000000 5 7 0.000108588 -0.000075002 0.000000000 6 1 -0.002086796 -0.000727736 -0.000000000 7 1 0.000023542 0.000083068 0.000000000 8 1 0.004065186 0.005336996 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843951 RMS 0.002137540 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6038388677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.12D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= -0.000009 0.000249 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326008842 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34807464D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.80D+01 4.22D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.07D-01 8.10D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.35D-04 5.15D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.67D-06 3.37D-04. 21 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.76D-09 1.34D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.57D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.90D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 42.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41218 -14.35068 -14.31592 -10.25273 -10.22689 Alpha occ. eigenvalues -- -1.09303 -0.90921 -0.84496 -0.65676 -0.63327 Alpha occ. eigenvalues -- -0.58207 -0.48223 -0.47607 -0.43809 -0.34533 Alpha occ. eigenvalues -- -0.31361 -0.29419 -0.28518 Alpha virt. eigenvalues -- -0.01419 -0.00760 0.02407 0.02883 0.03005 Alpha virt. eigenvalues -- 0.05241 0.05981 0.06206 0.07872 0.09397 Alpha virt. eigenvalues -- 0.12106 0.13209 0.14472 0.16373 0.16831 Alpha virt. eigenvalues -- 0.18393 0.19605 0.19937 0.20531 0.21499 Alpha virt. eigenvalues -- 0.22153 0.23064 0.23135 0.24876 0.26944 Alpha virt. eigenvalues -- 0.28630 0.31587 0.39799 0.42380 0.44256 Alpha virt. eigenvalues -- 0.49188 0.51841 0.53520 0.54615 0.55432 Alpha virt. eigenvalues -- 0.55859 0.59247 0.61624 0.67147 0.70800 Alpha virt. eigenvalues -- 0.74927 0.75144 0.75577 0.77666 0.79201 Alpha virt. eigenvalues -- 0.80624 0.82494 0.84129 0.84907 0.86461 Alpha virt. eigenvalues -- 0.88830 0.89815 0.94730 0.99161 1.02399 Alpha virt. eigenvalues -- 1.04943 1.06965 1.10983 1.24018 1.26774 Alpha virt. eigenvalues -- 1.29679 1.31470 1.32313 1.34761 1.42316 Alpha virt. eigenvalues -- 1.43327 1.46715 1.50022 1.54160 1.64550 Alpha virt. eigenvalues -- 1.67171 1.74484 1.76636 1.77010 1.82375 Alpha virt. eigenvalues -- 1.84852 1.88875 1.94803 1.98573 2.05402 Alpha virt. eigenvalues -- 2.05874 2.29104 2.36009 2.43903 2.49347 Alpha virt. eigenvalues -- 2.67817 2.70856 2.78950 2.79949 2.81100 Alpha virt. eigenvalues -- 2.84189 3.08165 3.20405 3.26380 3.27609 Alpha virt. eigenvalues -- 3.32268 3.33519 3.36668 3.39797 3.40513 Alpha virt. eigenvalues -- 3.48434 3.51318 3.54681 3.65240 3.74393 Alpha virt. eigenvalues -- 3.89344 3.93031 3.93219 3.95669 4.04112 Alpha virt. eigenvalues -- 4.48887 4.59349 4.85657 4.86012 4.88012 Alpha virt. eigenvalues -- 4.90375 4.98937 4.99354 5.01128 5.01300 Alpha virt. eigenvalues -- 5.05508 5.05743 5.16476 5.18315 5.28373 Alpha virt. eigenvalues -- 5.35159 5.43210 5.53709 5.58815 5.83334 Alpha virt. eigenvalues -- 23.98212 24.05370 35.51283 35.54029 35.63177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832646 0.443449 -0.130841 -0.119994 0.377861 0.015202 2 N 0.443449 6.699139 0.281718 -0.081162 0.017327 0.006501 3 N -0.130841 0.281718 6.350144 0.300711 -0.012843 -0.055584 4 C -0.119994 -0.081162 0.300711 4.982358 0.397685 0.429018 5 N 0.377861 0.017327 -0.012843 0.397685 6.684870 -0.046621 6 H 0.015202 0.006501 -0.055584 0.429018 -0.046621 0.528572 7 H 0.021513 -0.049218 0.372394 -0.043154 0.000581 0.000828 8 H 0.437275 -0.065070 0.016232 0.013480 -0.054366 -0.000044 7 8 1 C 0.021513 0.437275 2 N -0.049218 -0.065070 3 N 0.372394 0.016232 4 C -0.043154 0.013480 5 N 0.000581 -0.054366 6 H 0.000828 -0.000044 7 H 0.431749 0.000001 8 H 0.000001 0.544774 Mulliken charges: 1 1 C 0.122889 2 N -0.252683 3 N -0.121930 4 C 0.121059 5 N -0.364493 6 H 0.122130 7 H 0.265308 8 H 0.107720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230609 2 N -0.252683 3 N 0.143377 4 C 0.243189 5 N -0.364493 APT charges: 1 1 C 0.266313 2 N -0.271711 3 N -0.224647 4 C 0.281793 5 N -0.466412 6 H 0.087655 7 H 0.252359 8 H 0.074649 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340962 2 N -0.271711 3 N 0.027712 4 C 0.369448 5 N -0.466412 Electronic spatial extent (au): = 266.8683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0899 Y= 2.6739 Z= -0.0000 Tot= 2.8875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0241 YY= -24.6209 ZZ= -30.4163 XY= 5.8284 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6704 YY= 3.7328 ZZ= -2.0625 XY= 5.8284 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6753 YYY= 17.5464 ZZZ= -0.0000 XYY= -6.0488 XXY= 0.9896 XXZ= -0.0000 XZZ= 0.0006 YZZ= 1.1137 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4928 YYYY= -130.0989 ZZZZ= -31.9426 XXXY= 13.4175 XXXZ= -0.0000 YYYX= 9.5235 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7488 XXZZ= -35.8430 YYZZ= -34.0546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3546 N-N= 1.656038388677D+02 E-N=-8.964289057695D+02 KE= 2.414212052067D+02 Exact polarizability: 49.006 1.204 48.899 0.000 -0.000 28.298 Approx polarizability: 77.267 -0.208 80.107 0.000 -0.000 41.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011000 -0.000223464 0.000000000 2 7 -0.000062531 -0.000011798 -0.000000000 3 7 -0.000602163 0.009396560 0.000000000 4 6 0.000411753 -0.000093993 -0.000000000 5 7 -0.000090020 -0.000170264 0.000000000 6 1 -0.000126828 -0.000011419 -0.000000000 7 1 0.000437253 -0.008905792 0.000000000 8 1 0.000021537 0.000020169 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009396560 RMS 0.002649284 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 153 basis functions, 234 primitive gaussians, 163 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.6814030369 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 1.11D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Initial guess from the checkpoint file: "/scratch/webmo-5066/627812/Gau-113569.chk" B after Tr= 0.000009 -0.000249 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81268360. 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) = -242.326004920 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 153 NOA= 18 NOB= 18 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.34813606D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81247815. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.00D-15 3.70D-09 XBig12= 4.77D+01 4.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.00D-15 3.70D-09 XBig12= 1.89D+01 1.07D+00. 24 vectors produced by pass 2 Test12= 9.00D-15 3.70D-09 XBig12= 2.06D-01 8.00D-02. 24 vectors produced by pass 3 Test12= 9.00D-15 3.70D-09 XBig12= 9.28D-04 5.37D-03. 24 vectors produced by pass 4 Test12= 9.00D-15 3.70D-09 XBig12= 2.64D-06 3.34D-04. 22 vectors produced by pass 5 Test12= 9.00D-15 3.70D-09 XBig12= 4.69D-09 1.31D-05. 10 vectors produced by pass 6 Test12= 9.00D-15 3.70D-09 XBig12= 6.39D-12 4.74D-07. 3 vectors produced by pass 7 Test12= 9.00D-15 3.70D-09 XBig12= 6.77D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 41.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -14.41079 -14.35088 -14.31617 -10.25305 -10.22711 Alpha occ. eigenvalues -- -1.09327 -0.91034 -0.84607 -0.65992 -0.63359 Alpha occ. eigenvalues -- -0.58309 -0.48342 -0.47615 -0.43837 -0.34553 Alpha occ. eigenvalues -- -0.31399 -0.29434 -0.28539 Alpha virt. eigenvalues -- -0.01476 -0.00635 0.02392 0.02941 0.03011 Alpha virt. eigenvalues -- 0.05238 0.05973 0.06211 0.07994 0.09390 Alpha virt. eigenvalues -- 0.12108 0.13219 0.14507 0.16399 0.16831 Alpha virt. eigenvalues -- 0.18388 0.19830 0.19942 0.20521 0.21490 Alpha virt. eigenvalues -- 0.22141 0.23035 0.23223 0.24837 0.27031 Alpha virt. eigenvalues -- 0.28610 0.31571 0.39721 0.42317 0.44248 Alpha virt. eigenvalues -- 0.49133 0.51825 0.53848 0.54599 0.55405 Alpha virt. eigenvalues -- 0.55858 0.59550 0.61645 0.67189 0.71106 Alpha virt. eigenvalues -- 0.74920 0.75114 0.75595 0.77630 0.79199 Alpha virt. eigenvalues -- 0.80593 0.82481 0.84150 0.84912 0.86526 Alpha virt. eigenvalues -- 0.88808 0.89786 0.94683 0.98941 1.02249 Alpha virt. eigenvalues -- 1.04924 1.07217 1.10948 1.23971 1.26731 Alpha virt. eigenvalues -- 1.29649 1.31418 1.32310 1.34804 1.42311 Alpha virt. eigenvalues -- 1.43297 1.46735 1.50246 1.54290 1.64642 Alpha virt. eigenvalues -- 1.66911 1.74510 1.77188 1.77369 1.82300 Alpha virt. eigenvalues -- 1.85011 1.88842 1.95127 1.98556 2.05303 Alpha virt. eigenvalues -- 2.06606 2.30062 2.36085 2.44060 2.50207 Alpha virt. eigenvalues -- 2.69056 2.71164 2.79099 2.79955 2.81080 Alpha virt. eigenvalues -- 2.84647 3.09611 3.20382 3.26438 3.27589 Alpha virt. eigenvalues -- 3.32301 3.33452 3.36694 3.39904 3.40663 Alpha virt. eigenvalues -- 3.48488 3.51550 3.54694 3.65476 3.74533 Alpha virt. eigenvalues -- 3.89351 3.93030 3.93199 3.95587 4.04322 Alpha virt. eigenvalues -- 4.48954 4.59302 4.85620 4.85742 4.90354 Alpha virt. eigenvalues -- 4.90392 4.98837 4.99378 5.01275 5.01448 Alpha virt. eigenvalues -- 5.05443 5.05784 5.16346 5.18682 5.28671 Alpha virt. eigenvalues -- 5.35245 5.43176 5.53461 5.58563 5.83141 Alpha virt. eigenvalues -- 23.98221 24.05396 35.51716 35.54990 35.63433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.830520 0.445627 -0.132266 -0.117897 0.377233 0.015277 2 N 0.445627 6.696988 0.281438 -0.081257 0.016990 0.006439 3 N -0.132266 0.281438 6.342509 0.300720 -0.011809 -0.055510 4 C -0.117897 -0.081257 0.300720 4.980506 0.397597 0.428918 5 N 0.377233 0.016990 -0.011809 0.397597 6.684716 -0.046647 6 H 0.015277 0.006439 -0.055510 0.428918 -0.046647 0.528518 7 H 0.021730 -0.050551 0.377254 -0.042960 0.000418 0.000879 8 H 0.437248 -0.064903 0.016157 0.013454 -0.054299 -0.000044 7 8 1 C 0.021730 0.437248 2 N -0.050551 -0.064903 3 N 0.377254 0.016157 4 C -0.042960 0.013454 5 N 0.000418 -0.054299 6 H 0.000879 -0.000044 7 H 0.433245 -0.000002 8 H -0.000002 0.544526 Mulliken charges: 1 1 C 0.122527 2 N -0.250772 3 N -0.118494 4 C 0.120919 5 N -0.364199 6 H 0.122169 7 H 0.259987 8 H 0.107862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230389 2 N -0.250772 3 N 0.141493 4 C 0.243088 5 N -0.364199 APT charges: 1 1 C 0.268129 2 N -0.269830 3 N -0.232786 4 C 0.282684 5 N -0.464564 6 H 0.087778 7 H 0.253747 8 H 0.074842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342971 2 N -0.269830 3 N 0.020961 4 C 0.370462 5 N -0.464564 Electronic spatial extent (au): = 266.6952 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0933 Y= 2.6464 Z= 0.0000 Tot= 2.8633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0066 YY= -24.7041 ZZ= -30.3944 XY= 5.8398 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6383 YY= 3.6643 ZZ= -2.0260 XY= 5.8398 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6778 YYY= 17.2634 ZZZ= 0.0000 XYY= -6.0299 XXY= 1.0206 XXZ= 0.0000 XZZ= 0.0021 YZZ= 1.1489 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4766 YYYY= -130.6860 ZZZZ= -31.9077 XXXY= 13.4288 XXXZ= -0.0000 YYYX= 9.5895 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.6414 XXZZ= -35.8307 YYZZ= -33.9407 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.3525 N-N= 1.656814030369D+02 E-N=-8.965912640758D+02 KE= 2.414509930219D+02 Exact polarizability: 48.956 1.221 48.505 0.000 -0.000 28.275 Approx polarizability: 77.162 -0.170 79.645 0.000 -0.000 41.638 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012969 0.000225211 0.000000000 2 7 0.000064402 0.000015325 0.000000000 3 7 0.000627050 -0.010004126 -0.000000000 4 6 -0.000408835 0.000094673 0.000000000 5 7 0.000090165 0.000171222 0.000000000 6 1 0.000126697 0.000011131 -0.000000000 7 1 -0.000464660 0.009506417 -0.000000000 8 1 -0.000021851 -0.000019853 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010004126 RMS 0.002823631 NDeriv= 18 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 11 Difference= 1.2033862431D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 2 Difference= 2.2735009669D-02 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 535.0293 679.2434 698.8668 Red. masses -- 1.5709 2.0621 3.2886 Frc consts -- 0.2649 0.5605 0.9463 IR Inten -- 77.0236 1.4940 42.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.26 2 7 0.00 -0.00 0.07 0.00 -0.00 -0.12 0.00 0.00 0.25 3 7 -0.00 0.00 -0.19 -0.00 0.00 0.12 -0.00 -0.00 -0.09 4 6 0.00 -0.00 0.06 0.00 0.00 -0.18 -0.00 0.00 -0.06 5 7 -0.00 -0.00 -0.01 -0.00 0.00 0.16 -0.00 0.00 0.21 6 1 0.00 0.00 0.17 0.00 -0.00 -0.62 0.00 -0.00 -0.18 7 1 -0.00 0.00 0.96 -0.00 0.00 0.71 0.00 -0.00 -0.40 8 1 0.00 -0.00 -0.04 -0.00 0.00 -0.14 0.00 -0.00 -0.79 4 5 6 A" A" A' Frequencies -- 855.4004 904.5967 963.1742 Red. masses -- 1.4427 1.4046 5.9023 Frc consts -- 0.6220 0.6772 3.2261 IR Inten -- 19.7409 9.4582 5.3901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 -0.18 -0.15 -0.21 -0.00 2 7 0.00 -0.00 0.00 -0.00 0.00 0.03 0.20 -0.17 0.00 3 7 -0.00 0.00 0.04 -0.00 0.00 0.01 0.10 -0.01 -0.00 4 6 0.00 0.00 -0.19 -0.00 -0.00 0.01 0.18 0.12 0.00 5 7 -0.00 0.00 0.05 0.00 -0.00 0.04 -0.32 0.32 -0.00 6 1 0.00 -0.00 0.97 -0.00 0.00 -0.11 0.37 -0.42 -0.00 7 1 -0.00 0.00 0.07 0.00 0.00 0.04 -0.44 -0.04 -0.00 8 1 -0.00 0.00 0.09 0.00 0.00 0.97 -0.05 -0.30 0.00 7 8 9 A' A' A' Frequencies -- 992.1012 1071.6960 1134.6833 Red. masses -- 6.4191 2.5864 1.8514 Frc consts -- 3.7225 1.7502 1.4044 IR Inten -- 18.5173 36.6495 16.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.14 -0.00 0.06 -0.04 0.00 0.06 -0.08 0.00 2 7 0.41 -0.03 0.00 -0.19 -0.10 -0.00 0.01 0.01 0.00 3 7 -0.10 0.32 -0.00 0.10 0.24 0.00 0.13 -0.04 -0.00 4 6 -0.30 -0.01 0.00 -0.02 -0.06 -0.00 -0.17 0.07 -0.00 5 7 -0.04 -0.19 -0.00 0.00 -0.01 0.00 -0.09 0.03 0.00 6 1 -0.26 -0.19 -0.00 0.22 -0.73 -0.00 -0.30 0.41 0.00 7 1 -0.39 0.32 -0.00 0.21 0.26 -0.00 0.74 -0.02 0.00 8 1 -0.40 0.22 0.00 0.34 -0.27 -0.00 0.26 -0.24 -0.00 10 11 12 A' A' A' Frequencies -- 1174.4318 1275.6931 1313.9255 Red. masses -- 2.6529 1.7477 3.4955 Frc consts -- 2.1559 1.6757 3.5555 IR Inten -- 14.8974 0.3094 23.2981 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.00 -0.07 -0.10 0.00 -0.21 -0.14 -0.00 2 7 0.05 0.11 0.00 -0.02 0.11 0.00 0.08 0.18 -0.00 3 7 -0.12 -0.09 -0.00 0.01 0.08 0.00 -0.08 -0.04 -0.00 4 6 -0.03 -0.08 -0.00 0.11 0.01 -0.00 -0.11 -0.10 0.00 5 7 -0.15 0.03 -0.00 -0.04 -0.12 0.00 0.22 0.15 -0.00 6 1 0.08 -0.45 0.00 -0.05 0.53 0.00 0.03 -0.54 -0.00 7 1 -0.24 -0.10 -0.00 -0.38 0.07 -0.00 0.32 -0.03 0.00 8 1 0.73 -0.24 -0.00 0.47 -0.53 -0.00 0.30 -0.55 0.00 13 14 15 A' A' A' Frequencies -- 1384.2071 1461.8436 1548.1505 Red. masses -- 3.2594 2.3979 3.0928 Frc consts -- 3.6795 3.0192 4.3674 IR Inten -- 10.9477 21.5417 26.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.25 0.00 0.03 -0.03 0.00 -0.15 0.18 0.00 2 7 0.08 -0.18 -0.00 0.04 -0.04 -0.00 0.10 -0.12 -0.00 3 7 0.08 0.04 0.00 -0.20 0.10 0.00 -0.10 -0.03 -0.00 4 6 -0.09 -0.22 -0.00 0.17 -0.17 -0.00 0.05 0.24 -0.00 5 7 0.04 0.09 0.00 -0.06 0.06 -0.00 -0.00 -0.17 0.00 6 1 -0.35 0.48 0.00 -0.01 0.41 0.00 0.28 -0.34 0.00 7 1 -0.35 0.01 -0.00 0.82 0.17 -0.00 0.58 0.00 0.00 8 1 0.53 -0.22 -0.00 -0.09 0.06 0.00 0.46 -0.27 -0.00 16 17 18 A' A' A' Frequencies -- 3248.0826 3254.8014 3651.9659 Red. masses -- 1.0970 1.0995 1.0825 Frc consts -- 6.8190 6.8629 8.5060 IR Inten -- 1.2802 1.5002 81.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.05 -0.07 0.00 -0.00 0.00 -0.00 2 7 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 -0.08 0.00 4 6 -0.08 -0.03 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.89 0.31 0.00 -0.29 -0.10 -0.00 0.01 0.00 -0.00 7 1 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.05 1.00 -0.00 8 1 0.19 0.25 0.00 0.57 0.75 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 69.03270 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 175.730519 181.979630 357.710149 X 0.782526 0.622618 0.000000 Y -0.622618 0.782526 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49288 0.47595 0.24213 Rotational constants (GHZ): 10.26994 9.91727 5.04526 Zero-point vibrational energy 156399.1 (Joules/Mol) 37.38029 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 769.79 977.28 1005.51 1230.73 1301.51 (Kelvin) 1385.79 1427.41 1541.93 1632.56 1689.75 1835.44 1890.45 1991.57 2103.27 2227.44 4673.27 4682.93 5254.36 Zero-point correction= 0.059569 (Hartree/Particle) Thermal correction to Energy= 0.063142 Thermal correction to Enthalpy= 0.064086 Thermal correction to Gibbs Free Energy= 0.033413 Sum of electronic and zero-point Energies= -242.266528 Sum of electronic and thermal Energies= -242.262955 Sum of electronic and thermal Enthalpies= -242.262011 Sum of electronic and thermal Free Energies= -242.292684 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.622 12.039 64.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 23.951 Vibrational 37.845 6.077 1.993 Vibration 1 0.890 1.173 0.576 Q Log10(Q) Ln(Q) Total Bot 0.427789D-15 -15.368771 -35.387902 Total V=0 0.107442D+13 12.031173 27.702800 Vib (Bot) 0.495618D-27 -27.304853 -62.871748 Vib (Bot) 1 0.297513D+00 -0.526493 -1.212296 Vib (V=0) 0.124477D+01 0.095091 0.218955 Vib (V=0) 1 0.108182D+01 0.034155 0.078645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225443D+08 7.353036 16.930991 Rotational 0.382865D+05 4.583046 10.552854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000653 0.000000000 0.000000655 2 7 0.000000453 -0.000000000 -0.000000071 3 7 -0.000000207 -0.000000000 -0.000000315 4 6 0.000000131 -0.000000000 -0.000000653 5 7 0.000000021 -0.000000000 0.000000015 6 1 -0.000000104 -0.000000000 -0.000000159 7 1 0.000000433 -0.000000000 0.000000431 8 1 -0.000000074 0.000000000 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000655 RMS 0.000000294 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Settings for Anharmonic Calculations ================================================== Using the following non-standard input for DiNa: ------------------------------------------------ Print=(ITop=Ir) --- end of non-standard input. ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 0.0339059904713 1.1023781055704 -0.0000000000000 N -1.1014910189704 0.4286222944668 0.0000000000000 N -0.6671291861283 -0.8551101421235 0.0000000000000 C 0.6792260075445 -0.8915501058141 -0.0000000000000 N 1.1594430623127 0.3350276306605 -0.0000000000000 H 1.2508008447996 -1.8064305150258 -0.0000000000000 H -1.3303323226132 -1.6136139961543 0.0000000000000 H 0.0525115479882 2.1805319332733 -0.0000000000000 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = 0.865000 Inertia moments : X= 175.73052 , Y= 181.97963 , Z= 357.71015 Representation was defined externally Representation : Ir Representation, Iz < Ix < Iy NOTE: The requested rotor type representation does not match the current geometry. The reference geometry will be reoriented. ================================================== Modified Orientation of the Reference Geometry ================================================== Atom X Y Z ---------------------------------------------------------------- C -0.0000000000000 0.0339059904713 1.1023781055704 N 0.0000000000000 -1.1014910189704 0.4286222944668 N 0.0000000000000 -0.6671291861283 -0.8551101421235 C -0.0000000000000 0.6792260075445 -0.8915501058141 N -0.0000000000000 1.1594430623127 0.3350276306605 H -0.0000000000000 1.2508008447996 -1.8064305150258 H 0.0000000000000 -1.3303323226132 -1.6136139961543 H -0.0000000000000 0.0525115479882 2.1805319332733 ---------------------------------------------------------------- Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 18 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 18,l= 18 - Fjjii is NULL while Fiijj = 0.37421432 cm^-1 Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 13 Vibrations with frequencies: 3651.97 3254.80 3248.08 1548.15 1461.84 1384.21 1313.93 1275.69 1174.43 1134.68 1071.70 992.10 963.17 Representation A" ----------------- Z Translation X Rotation Y Rotation 5 Vibrations with frequencies: 904.60 855.40 698.87 679.24 535.03 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 18| 17| 16| 15| 14| 13| 12| 11| 10| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 9| 8| 7| 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 513 236 Third derivatives : 1140 650 Fourth derivatives: total 5985 3255 (ii|jj) 171 171 (ii|jk) 2754 1584 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.354675D-02 0.000000D+00 3 -0.145732D-01 -0.244412D-02 0.000000D+00 4 0.387215D+00 0.301072D+00 0.460396D+00 0.000000D+00 5 0.634636D+00 0.352883D-01 -0.405573D+00 0.261531D+00 0.000000D+00 6 -0.244306D+00 0.538899D+00 -0.247754D+00 0.225575D-01 0.270788D+00 7 -0.207986D+00 -0.252290D+00 -0.330755D+00 0.476849D+00 -0.187738D+00 8 0.293288D+00 -0.595963D+00 0.219510D+00 0.158238D-02 0.145581D+00 9 -0.609273D-01 0.252319D+00 0.316846D+00 0.272999D+00 -0.159023D+00 10 0.427049D+00 0.246017D+00 -0.185628D+00 -0.169190D+00 0.101832D+00 11 -0.669956D-01 -0.700768D-01 -0.460114D+00 -0.278050D+00 -0.403168D+00 12 -0.110108D+00 -0.240757D+00 0.195898D-02 -0.234531D+00 0.135976D+00 13 0.218762D+00 0.156134D-01 -0.234394D+00 -0.119669D+00 0.813224D-01 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.241550D+00 0.000000D+00 8 0.170478D+00 -0.573129D-01 0.000000D+00 9 0.925681D-01 0.327293D+00 0.743679D-01 0.000000D+00 10 0.250172D+00 0.127472D+00 0.291280D-01 0.200426D+00 0.000000D+00 11 -0.160730D+00 -0.207748D+00 -0.517681D-01 -0.137509D+00 0.457665D+00 12 -0.157100D+00 -0.444535D+00 -0.699896D-01 0.450373D+00 -0.387628D+00 13 0.408866D+00 -0.306696D+00 0.391699D+00 -0.318830D+00 -0.343201D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.263135D+00 0.000000D+00 13 -0.101758D+00 -0.444146D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.156120D-01 -0.927458D+00 -0.211084D+00 0.298676D-01 0.464299D-02 15 -0.335180D-01 0.172466D+00 -0.779404D+00 0.322972D+00 -0.217211D+00 16 -0.123477D+00 -0.241123D+00 -0.122829D+00 -0.276100D+00 -0.791745D-01 17 -0.295256D+00 0.565612D-02 0.261234D+00 0.219764D+00 -0.127865D+00 18 -0.671016D+00 0.412638D-01 -0.413456D-01 -0.320988D+00 -0.394745D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.697273D-01 0.235640D+00 0.489511D-01 0.120989D+00 -0.971137D-02 15 -0.346729D+00 0.408846D-01 0.870388D-01 0.122923D+00 -0.165575D+00 16 -0.134569D+00 -0.760032D+00 -0.987200D-01 -0.114381D+00 -0.817250D-01 17 -0.277316D+00 0.330253D+00 -0.408961D+00 0.196700D+00 -0.169242D+00 18 0.294937D+00 0.153334D+00 -0.822351D-01 -0.803733D-01 -0.183810D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.837671D-02 -0.277761D-01 0.125495D+00 0.000000D+00 15 -0.826361D-01 -0.385278D-01 -0.172811D+00 0.000000D+00 0.000000D+00 16 0.363843D+00 0.114605D+00 -0.241340D+00 0.000000D+00 0.000000D+00 17 0.591218D+00 -0.518837D-01 -0.843665D-01 0.000000D+00 0.000000D+00 18 -0.315969D+00 0.139094D+00 -0.103815D+00 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.178351D-01 0.394705D-02 0.605733D-01 -0.526187D+00 0.794390D-01 15 0.531215D-02 0.154792D+00 -0.476345D+00 -0.389157D+00 0.496666D+00 16 0.111946D+00 0.129421D-01 -0.339742D-01 0.325924D+00 -0.602742D-01 17 0.257332D+00 -0.507600D-01 0.140165D+00 -0.496999D-01 0.261767D+00 18 0.592583D+00 0.172905D-01 -0.394416D-01 -0.319655D+00 -0.662605D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 -0.572819D+00 0.326112D+00 0.440674D+00 -0.151995D+00 -0.909417D-01 15 0.299349D+00 0.230855D+00 -0.319867D+00 -0.106845D+00 0.525043D-02 16 0.309598D+00 0.725535D-01 0.221455D+00 -0.485721D+00 -0.411871D+00 17 0.116240D+00 0.430325D-01 -0.667704D-01 0.346208D+00 -0.542806D+00 18 0.126199D+00 0.144488D+00 -0.201578D+00 -0.176422D-01 -0.168978D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.892874D-01 0.210881D+00 -0.182558D-01 0.000000D+00 15 0.289147D+00 -0.933911D-01 0.446765D-01 0.000000D+00 0.000000D+00 16 0.298621D+00 0.460021D+00 0.140615D+00 0.000000D+00 0.000000D+00 17 -0.212669D+00 0.160403D+00 -0.579041D+00 0.000000D+00 0.000000D+00 18 0.114247D+00 -0.117466D+00 -0.297123D-01 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 78 Coriolis couplings larger than .100D-02 along the X axis 65 Coriolis couplings larger than .100D-02 along the Y axis 65 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.242326D+03 : : (cm-1): -0.110412D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00355 x 3 1 -0.01457 x 3 2 -0.00244 x 4 1 0.38722 x 4 2 0.30107 x 4 3 0.46040 x 5 1 0.63464 x 5 2 0.03529 x 5 3 -0.40557 x 5 4 0.26153 x 6 1 -0.24431 x 6 2 0.53890 x 6 3 -0.24775 x 6 4 0.02256 x 6 5 0.27079 x 7 1 -0.20799 x 7 2 -0.25229 x 7 3 -0.33075 x 7 4 0.47685 x 7 5 -0.18774 x 7 6 0.24155 x 8 1 0.29329 x 8 2 -0.59596 x 8 3 0.21951 x 8 4 0.00158 x 8 5 0.14558 x 8 6 0.17048 x 8 7 -0.05731 x 9 1 -0.06093 x 9 2 0.25232 x 9 3 0.31685 x 9 4 0.27300 x 9 5 -0.15902 x 9 6 0.09257 x 9 7 0.32729 x 9 8 0.07437 x 10 1 0.42705 x 10 2 0.24602 x 10 3 -0.18563 x 10 4 -0.16919 x 10 5 0.10183 x 10 6 0.25017 x 10 7 0.12747 x 10 8 0.02913 x 10 9 0.20043 x 11 1 -0.06700 x 11 2 -0.07008 x 11 3 -0.46011 x 11 4 -0.27805 x 11 5 -0.40317 x 11 6 -0.16073 x 11 7 -0.20775 x 11 8 -0.05177 x 11 9 -0.13751 x 11 10 0.45767 x 12 1 -0.11011 x 12 2 -0.24076 x 12 3 0.00196 x 12 4 -0.23453 x 12 5 0.13598 x 12 6 -0.15710 x 12 7 -0.44454 x 12 8 -0.06999 x 12 9 0.45037 x 12 10 -0.38763 x 12 11 0.26313 x 13 1 0.21876 x 13 2 0.01561 x 13 3 -0.23439 x 13 4 -0.11967 x 13 5 0.08132 x 13 6 0.40887 x 13 7 -0.30670 x 13 8 0.39170 x 13 9 -0.31883 x 13 10 -0.34320 x 13 11 -0.10176 x 13 12 -0.44415 y 14 1 -0.01561 y 14 2 -0.92746 y 14 3 -0.21108 y 14 4 0.02987 y 14 5 0.00464 y 14 6 0.06973 y 14 7 0.23564 y 14 8 0.04895 y 14 9 0.12099 y 14 10 -0.00971 y 14 11 -0.00838 y 14 12 -0.02778 y 14 13 0.12549 y 15 1 -0.03352 y 15 2 0.17247 y 15 3 -0.77940 y 15 4 0.32297 y 15 5 -0.21721 y 15 6 -0.34673 y 15 7 0.04088 y 15 8 0.08704 y 15 9 0.12292 y 15 10 -0.16558 y 15 11 -0.08264 y 15 12 -0.03853 y 15 13 -0.17281 y 16 1 -0.12348 y 16 2 -0.24112 y 16 3 -0.12283 y 16 4 -0.27610 y 16 5 -0.07917 y 16 6 -0.13457 y 16 7 -0.76003 y 16 8 -0.09872 y 16 9 -0.11438 y 16 10 -0.08172 y 16 11 0.36384 y 16 12 0.11461 y 16 13 -0.24134 y 17 1 -0.29526 y 17 2 0.00566 y 17 3 0.26123 y 17 4 0.21976 y 17 5 -0.12787 y 17 6 -0.27732 y 17 7 0.33025 y 17 8 -0.40896 y 17 9 0.19670 y 17 10 -0.16924 y 17 11 0.59122 y 17 12 -0.05188 y 17 13 -0.08437 y 18 1 -0.67102 y 18 2 0.04126 y 18 3 -0.04135 y 18 4 -0.32099 y 18 5 -0.39474 y 18 6 0.29494 y 18 7 0.15333 y 18 8 -0.08224 y 18 9 -0.08037 y 18 10 -0.18381 y 18 11 -0.31597 y 18 12 0.13909 y 18 13 -0.10382 z 14 1 0.01784 z 14 2 0.00395 z 14 3 0.06057 z 14 4 -0.52619 z 14 5 0.07944 z 14 6 -0.57282 z 14 7 0.32611 z 14 8 0.44067 z 14 9 -0.15200 z 14 10 -0.09094 z 14 11 0.08929 z 14 12 0.21088 z 14 13 -0.01826 z 15 1 0.00531 z 15 2 0.15479 z 15 3 -0.47635 z 15 4 -0.38916 z 15 5 0.49667 z 15 6 0.29935 z 15 7 0.23085 z 15 8 -0.31987 z 15 9 -0.10684 z 15 10 0.00525 z 15 11 0.28915 z 15 12 -0.09339 z 15 13 0.04468 z 16 1 0.11195 z 16 2 0.01294 z 16 3 -0.03397 z 16 4 0.32592 z 16 5 -0.06027 z 16 6 0.30960 z 16 7 0.07255 z 16 8 0.22146 z 16 9 -0.48572 z 16 10 -0.41187 z 16 11 0.29862 z 16 12 0.46002 z 16 13 0.14062 z 17 1 0.25733 z 17 2 -0.05076 z 17 3 0.14016 z 17 4 -0.04970 z 17 5 0.26177 z 17 6 0.11624 z 17 7 0.04303 z 17 8 -0.06677 z 17 9 0.34621 z 17 10 -0.54281 z 17 11 -0.21267 z 17 12 0.16040 z 17 13 -0.57904 z 18 1 0.59258 z 18 2 0.01729 z 18 3 -0.03944 z 18 4 -0.31966 z 18 5 -0.66260 z 18 6 0.12620 z 18 7 0.14449 z 18 8 -0.20158 z 18 9 -0.01764 z 18 10 -0.01690 z 18 11 0.11425 z 18 12 -0.11747 z 18 13 -0.02971 Num. of Coriolis couplings larger than 0.100D-02: 208 over 513 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3651.96593 7.85785 0.50471 2 2 3254.80135 6.24165 0.40090 3 3 3248.08255 6.21590 0.39925 4 4 1548.15054 1.41214 0.09070 5 5 1461.84356 1.25908 0.08087 6 6 1384.20706 1.12889 0.07251 7 7 1313.92550 1.01717 0.06533 8 8 1275.69313 0.95883 0.06159 9 9 1174.43181 0.81265 0.05220 10 10 1134.68332 0.75858 0.04872 11 11 1071.69601 0.67670 0.04346 12 12 992.10123 0.57991 0.03725 13 13 963.17422 0.54659 0.03511 14 14 904.59669 0.48213 0.03097 15 15 855.40040 0.43111 0.02769 16 16 698.86680 0.28777 0.01848 17 17 679.24337 0.27183 0.01746 18 18 535.02929 0.16866 0.01083 Num. of 2nd derivatives larger than 0.371D-04: 18 over 171 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -2279.10577 -51.03775 -1.73474 2 1 1 -22.11504 -0.46753 -0.01589 2 2 1 -10.86771 -0.21690 -0.00737 2 2 2 1728.94793 32.57659 1.10726 3 1 1 33.87951 0.71551 0.02432 3 2 1 5.90018 0.11764 0.00400 3 2 2 367.65340 6.92012 0.23521 3 3 1 -26.63318 -0.53046 -0.01803 3 3 2 719.08882 13.52100 0.45957 3 3 3 -1615.36524 -30.34228 -1.03131 4 1 1 3.57240 0.05209 0.00177 4 2 1 -0.48104 -0.00662 -0.00023 4 2 2 10.63793 0.13824 0.00470 4 3 1 -1.25674 -0.01728 -0.00059 4 3 2 13.97169 0.18137 0.00616 4 3 3 -24.33681 -0.31560 -0.01073 4 4 1 77.30890 0.73391 0.02495 4 4 2 -99.88002 -0.89514 -0.03043 4 4 3 28.68092 0.25678 0.00873 4 4 4 -14.41272 -0.08908 -0.00303 5 1 1 -44.25448 -0.62701 -0.02131 5 2 1 0.64557 0.00863 0.00029 5 2 2 2.22161 0.02805 0.00095 5 3 1 -3.28584 -0.04390 -0.00149 5 3 2 14.01540 0.17679 0.00601 5 3 3 -37.71939 -0.47531 -0.01616 5 4 1 143.03686 1.31949 0.04485 5 4 2 42.41731 0.36940 0.01256 5 4 3 -66.48444 -0.57840 -0.01966 5 4 4 42.49014 0.25520 0.00867 5 5 1 275.55139 2.47004 0.08395 5 5 2 -30.45375 -0.25772 -0.00876 5 5 3 81.21162 0.68655 0.02334 5 5 4 9.16873 0.05351 0.00182 5 5 5 -163.68657 -0.92833 -0.03155 6 1 1 16.04853 0.22126 0.00752 6 2 1 -0.73966 -0.00963 -0.00033 6 2 2 34.98570 0.42989 0.01461 6 3 1 0.28028 0.00364 0.00012 6 3 2 6.17795 0.07583 0.00258 6 3 3 17.93404 0.21991 0.00747 6 4 1 -51.27882 -0.46030 -0.01565 6 4 2 -72.87336 -0.61755 -0.02099 6 4 3 -94.02992 -0.79602 -0.02706 6 4 4 162.57644 0.95019 0.03230 6 5 1 -98.81428 -0.86193 -0.02930 6 5 2 -6.96012 -0.05731 -0.00195 6 5 3 87.56453 0.72033 0.02448 6 5 4 -37.46286 -0.21276 -0.00723 6 5 5 4.06178 0.02242 0.00076 6 6 1 35.11707 0.29807 0.01013 6 6 2 -134.67699 -1.07918 -0.03668 6 6 3 41.56415 0.33271 0.01131 6 6 4 55.83747 0.30858 0.01049 6 6 5 35.68756 0.19165 0.00651 6 6 6 224.59074 1.17363 0.03989 7 1 1 -9.85105 -0.13232 -0.00450 7 2 1 0.40549 0.00514 0.00017 7 2 2 12.41363 0.14861 0.00505 7 3 1 1.05772 0.01340 0.00046 7 3 2 9.24569 0.11057 0.00376 7 3 3 -14.68735 -0.17547 -0.00596 7 4 1 -51.38588 -0.44940 -0.01527 7 4 2 70.01790 0.57810 0.01965 7 4 3 -5.22254 -0.04307 -0.00146 7 4 4 -25.18930 -0.14343 -0.00488 7 5 1 -94.33294 -0.80168 -0.02725 7 5 2 -26.86331 -0.21552 -0.00733 7 5 3 31.14582 0.24962 0.00848 7 5 4 14.61597 0.08087 0.00275 7 5 5 -19.58516 -0.10531 -0.00358 7 6 1 34.51812 0.28545 0.00970 7 6 2 61.01152 0.47632 0.01619 7 6 3 57.89751 0.45154 0.01535 7 6 4 142.96003 0.76974 0.02616 7 6 5 -29.20481 -0.15280 -0.00519 7 6 6 28.38061 0.14449 0.00491 7 7 1 34.31340 0.27646 0.00940 7 7 2 -60.83608 -0.46273 -0.01573 7 7 3 8.96429 0.06811 0.00232 7 7 4 -84.03810 -0.44085 -0.01498 7 7 5 60.39881 0.30788 0.01046 7 7 6 34.36682 0.17047 0.00579 7 7 7 6.34460 0.03066 0.00104 8 1 1 35.53012 0.47026 0.01598 8 2 1 0.32861 0.00411 0.00014 8 2 2 25.62125 0.30223 0.01027 8 3 1 0.22962 0.00287 0.00010 8 3 2 -1.86019 -0.02192 -0.00075 8 3 3 29.63705 0.34888 0.01186 8 4 1 65.07359 0.56077 0.01906 8 4 2 65.91591 0.53625 0.01823 8 4 3 82.13146 0.66748 0.02269 8 4 4 123.03102 0.69030 0.02346 8 5 1 115.78807 0.96959 0.03296 8 5 2 5.00606 0.03957 0.00135 8 5 3 -84.32775 -0.66595 -0.02264 8 5 4 -30.15685 -0.16442 -0.00559 8 5 5 76.74493 0.40659 0.01382 8 6 1 -44.83601 -0.36534 -0.01242 8 6 2 119.96852 0.92287 0.03137 8 6 3 -39.07157 -0.30025 -0.01021 8 6 4 14.82009 0.07863 0.00267 8 6 5 20.56769 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16 1 114.65052 0.48438 0.01646 17 16 2 39.00888 0.15559 0.00529 17 16 3 -12.25661 -0.04883 -0.00166 17 16 4 -12.41320 -0.03415 -0.00116 17 16 5 14.73469 0.03939 0.00134 17 16 6 -2.71880 -0.00707 -0.00024 17 16 7 -5.50835 -0.01396 -0.00047 17 16 8 6.56542 0.01639 0.00056 17 16 9 12.36110 0.02962 0.00101 17 16 10 9.23211 0.02174 0.00074 17 16 11 -8.22242 -0.01882 -0.00064 17 16 13 4.73358 0.01027 0.00035 17 17 1 279.23106 1.16303 0.03953 17 17 2 -41.02892 -0.16133 -0.00548 17 17 3 98.91206 0.38853 0.01321 17 17 4 10.53678 0.02857 0.00097 17 17 5 11.22307 0.02957 0.00101 17 17 6 -23.36012 -0.05990 -0.00204 17 17 7 17.69555 0.04421 0.00150 17 17 8 -17.84277 -0.04392 -0.00149 17 17 9 -1.39889 -0.00330 -0.00011 17 17 10 -6.72501 -0.01561 -0.00053 17 17 11 12.78997 0.02886 0.00098 17 17 12 3.31570 0.00720 0.00024 17 17 13 -7.08809 -0.01516 -0.00052 18 14 1 46.35614 0.19775 0.00672 18 14 2 36.22334 0.14588 0.00496 18 14 3 -1.21121 -0.00487 -0.00017 18 14 4 -7.70216 -0.02139 -0.00073 18 14 5 3.46140 0.00934 0.00032 18 14 6 -9.22564 -0.02423 -0.00082 18 14 7 -4.01256 -0.01027 -0.00035 18 14 10 6.26051 0.01489 0.00051 18 14 11 0.75896 0.00175 0.00006 18 14 12 -11.65185 -0.02591 -0.00088 18 14 13 11.09603 0.02431 0.00083 18 15 1 62.89175 0.26090 0.00887 18 15 2 -31.73047 -0.12427 -0.00422 18 15 3 107.43115 0.42029 0.01429 18 15 4 -11.33723 -0.03062 -0.00104 18 15 5 -6.91697 -0.01815 -0.00062 18 15 6 6.06734 0.01550 0.00053 18 15 7 -5.09941 -0.01269 -0.00043 18 15 8 -4.66351 -0.01143 -0.00039 18 15 9 9.56150 0.02249 0.00076 18 15 10 -38.06487 -0.08802 -0.00299 18 15 11 -9.02380 -0.02028 -0.00069 18 15 12 3.98203 0.00861 0.00029 18 15 13 -15.53231 -0.03309 -0.00112 18 16 1 300.32012 1.12608 0.03827 18 16 2 12.97229 0.04592 0.00156 18 16 3 4.64703 0.01643 0.00056 18 16 4 32.19232 0.07859 0.00267 18 16 5 39.47310 0.09364 0.00318 18 16 6 -19.42711 -0.04485 -0.00152 18 16 7 -9.43349 -0.02122 -0.00072 18 16 8 12.57651 0.02787 0.00095 18 16 9 4.50837 0.00959 0.00033 18 16 10 18.40798 0.03847 0.00131 18 16 11 11.50185 0.02336 0.00079 18 16 12 -3.19646 -0.00625 -0.00021 18 16 13 8.13218 0.01566 0.00053 18 17 1 718.07315 2.65443 0.09022 18 17 2 13.37507 0.04668 0.00159 18 17 3 -44.08882 -0.15370 -0.00522 18 17 4 -8.09954 -0.01949 -0.00066 18 17 5 -32.52319 -0.07606 -0.00259 18 17 6 -8.72763 -0.01986 -0.00068 18 17 7 2.52325 0.00559 0.00019 18 17 8 1.41424 0.00309 0.00011 18 17 9 8.46648 0.01775 0.00060 18 17 10 16.30181 0.03359 0.00114 18 17 11 25.56624 0.05120 0.00174 18 17 12 -5.68552 -0.01095 -0.00037 18 17 13 -5.49534 -0.01043 -0.00035 18 18 1 1806.85440 5.92790 0.20149 18 18 2 17.74551 0.05496 0.00187 18 18 3 -17.97066 -0.05560 -0.00189 18 18 4 -5.88653 -0.01257 -0.00043 18 18 5 -51.31436 -0.10651 -0.00362 18 18 6 -116.91781 -0.23615 -0.00803 18 18 7 36.82736 0.07247 0.00246 18 18 8 -33.92606 -0.06578 -0.00224 18 18 9 68.34390 0.12715 0.00432 18 18 10 35.59183 0.06509 0.00221 18 18 11 103.68857 0.18428 0.00626 18 18 12 -23.91547 -0.04090 -0.00139 18 18 13 -20.51086 -0.03456 -0.00117 Num. of 3rd derivatives larger than 0.371D-04: 637 over 1140 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 1266.52547 295.18282 5.30927 2 1 1 1 12.12881 2.66867 0.04800 2 2 1 1 0.11962 0.02485 0.00045 2 2 2 1 -4.24867 -0.83316 -0.01499 2 2 2 2 890.42674 164.84314 2.96493 3 1 1 1 -18.25629 -4.01273 -0.07217 3 2 1 1 -0.28629 -0.05941 -0.00107 3 2 2 1 0.17052 0.03340 0.00060 3 2 2 2 256.18907 47.37886 0.85217 3 3 1 1 0.61191 0.12684 0.00228 3 3 2 1 -4.71339 -0.92238 -0.01659 3 3 2 2 186.01430 34.36542 0.61811 3 3 3 1 13.16507 2.57366 0.04629 3 3 3 2 -255.69716 -47.19027 -0.84878 3 3 3 3 891.71216 164.40027 2.95696 4 1 1 1 -1.89039 -0.28686 -0.00516 4 2 1 1 -0.35020 -0.05017 -0.00090 4 2 2 1 -0.20616 -0.02788 -0.00050 4 2 2 2 8.42670 1.07591 0.01935 4 3 1 1 1.41241 0.20213 0.00364 4 3 2 2 4.95415 0.63188 0.01137 4 3 3 1 -0.11812 -0.01594 -0.00029 4 3 3 2 -4.32652 -0.55126 -0.00992 4 3 3 3 16.58223 2.11064 0.03796 4 4 1 1 -88.12577 -8.70696 -0.15661 4 4 2 1 -0.32041 -0.02989 -0.00054 4 4 2 2 -79.43300 -6.99459 -0.12581 4 4 3 1 0.44599 0.04156 0.00075 4 4 3 2 -8.19677 -0.72103 -0.01297 4 4 3 3 -57.39217 -5.04332 -0.09071 4 4 4 1 -1.85713 -0.11947 -0.00215 4 4 4 2 -1.24535 -0.07563 -0.00136 4 4 4 3 -3.77428 -0.22898 -0.00412 4 4 4 4 30.31438 1.26969 0.02284 5 1 1 1 26.51868 3.91036 0.07033 5 2 1 1 -0.48844 -0.06799 -0.00122 5 2 2 1 -0.04351 -0.00572 -0.00010 5 2 2 2 2.54273 0.31547 0.00567 5 3 1 1 2.22140 0.30892 0.00556 5 3 2 2 2.91460 0.36124 0.00650 5 3 3 1 0.75280 0.09873 0.00178 5 3 3 2 -5.98892 -0.74150 -0.01334 5 3 3 3 19.75791 2.44374 0.04395 5 4 1 1 -153.84871 -14.77071 -0.26567 5 4 2 2 22.58232 1.93230 0.03476 5 4 3 3 58.45831 4.99176 0.08978 5 4 4 1 -1.13539 -0.07097 -0.00128 5 4 4 2 -0.62351 -0.03680 -0.00066 5 4 4 3 1.86429 0.10990 0.00198 5 4 4 4 1.07456 0.04373 0.00079 5 5 1 1 -272.61233 -25.43295 -0.45745 5 5 2 1 -2.57856 -0.22711 -0.00408 5 5 2 2 -10.79957 -0.89796 -0.01615 5 5 3 1 3.81484 0.33564 0.00604 5 5 3 2 20.27830 1.68435 0.03030 5 5 3 3 -66.74005 -5.53781 -0.09961 5 5 4 1 -3.42918 -0.20830 -0.00375 5 5 4 2 -0.58943 -0.03380 -0.00061 5 5 4 3 1.99120 0.11407 0.00205 5 5 4 4 11.99116 0.47424 0.00853 5 5 5 1 -12.38430 -0.73099 -0.01315 5 5 5 2 1.53366 0.08546 0.00154 5 5 5 3 -6.00513 -0.33428 -0.00601 5 5 5 4 22.48073 0.86396 0.01554 5 5 5 5 81.66993 3.04991 0.05486 6 1 1 1 -8.61478 -1.23611 -0.02223 6 2 1 1 0.19290 0.02613 0.00047 6 2 2 1 -0.15413 -0.01971 -0.00035 6 2 2 2 19.72564 2.38145 0.04283 6 3 1 1 -0.65955 -0.08925 -0.00161 6 3 2 2 5.39401 0.65054 0.01170 6 3 3 1 0.25764 0.03288 0.00059 6 3 3 2 5.20079 0.62659 0.01127 6 3 3 3 -8.77344 -1.05593 -0.01899 6 4 1 1 57.92474 5.41155 0.09733 6 4 2 2 -75.30917 -6.27051 -0.11278 6 4 3 3 52.67461 4.37683 0.07872 6 4 4 1 2.21877 0.13496 0.00243 6 4 4 2 -4.43112 -0.25446 -0.00458 6 4 4 3 1.02929 0.05905 0.00106 6 4 4 4 -2.24085 -0.08875 -0.00160 6 5 1 1 100.38746 9.11341 0.16392 6 5 2 2 11.00994 0.89081 0.01602 6 5 3 3 -68.13380 -5.50129 -0.09895 6 5 4 4 1.69170 0.06510 0.00117 6 5 5 1 5.55304 0.31895 0.00574 6 5 5 2 0.92847 0.05034 0.00091 6 5 5 3 -2.24030 -0.12135 -0.00218 6 5 5 4 -13.13746 -0.49130 -0.00884 6 5 5 5 -14.91059 -0.54184 -0.00975 6 6 1 1 -37.95781 -3.35315 -0.06031 6 6 2 1 0.28991 0.02418 0.00043 6 6 2 2 -98.31892 -7.74081 -0.13923 6 6 3 1 -0.48775 -0.04064 -0.00073 6 6 3 2 -4.91609 -0.38665 -0.00695 6 6 3 3 -85.00107 -6.67846 -0.12012 6 6 4 1 -1.85487 -0.10669 -0.00192 6 6 4 2 -4.61533 -0.25061 -0.00451 6 6 4 3 -2.86912 -0.15563 -0.00280 6 6 4 4 42.81847 1.60350 0.02884 6 6 5 1 -2.78031 -0.15539 -0.00279 6 6 5 2 -0.58620 -0.03093 -0.00056 6 6 5 3 0.59619 0.03143 0.00057 6 6 5 4 -5.03577 -0.18325 -0.00330 6 6 5 5 9.51474 0.33645 0.00605 6 6 6 1 1.75328 0.09535 0.00172 6 6 6 2 -7.08762 -0.36390 -0.00655 6 6 6 3 -2.72747 -0.13989 -0.00252 6 6 6 4 17.59678 0.62311 0.01121 6 6 6 5 7.81161 0.26879 0.00483 6 6 6 6 56.34876 1.88673 0.03394 7 1 1 1 6.11491 0.85485 0.01538 7 2 1 1 0.28480 0.03759 0.00068 7 2 2 1 0.09244 0.01152 0.00021 7 2 2 2 8.18123 0.96231 0.01731 7 3 1 1 -1.01799 -0.13421 -0.00241 7 3 2 2 3.59010 0.42185 0.00759 7 3 3 1 0.45109 0.05609 0.00101 7 3 3 2 -2.48573 -0.29178 -0.00525 7 3 3 3 10.75483 1.26111 0.02268 7 4 1 1 53.55371 4.87452 0.08767 7 4 2 2 68.04845 5.52025 0.09929 7 4 3 3 42.75897 3.46154 0.06226 7 4 4 1 0.97824 0.05797 0.00104 7 4 4 2 1.17755 0.06588 0.00118 7 4 4 3 -1.93979 -0.10842 -0.00195 7 4 4 4 16.08059 0.62048 0.01116 7 5 1 1 94.88701 8.39253 0.15095 7 5 2 2 -19.26619 -1.51873 -0.02732 7 5 3 3 -43.33559 -3.40903 -0.06132 7 5 4 4 -7.77640 -0.29158 -0.00524 7 5 5 1 3.54036 0.19812 0.00356 7 5 5 2 0.77376 0.04088 0.00074 7 5 5 3 -1.54308 -0.08144 -0.00146 7 5 5 4 -11.02847 -0.40182 -0.00723 7 5 5 5 -11.15279 -0.39486 -0.00710 7 6 1 1 -35.57035 -3.06143 -0.05506 7 6 2 2 66.10890 5.07101 0.09121 7 6 3 3 -36.77638 -2.81518 -0.05063 7 6 4 4 -2.44259 -0.08912 -0.00160 7 6 5 5 8.77730 0.30239 0.00544 7 6 6 1 1.26278 0.06691 0.00120 7 6 6 2 2.56972 0.12855 0.00231 7 6 6 3 -0.99348 -0.04965 -0.00089 7 6 6 4 14.41969 0.49748 0.00895 7 6 6 5 -2.38896 -0.08009 -0.00144 7 6 6 6 5.84915 0.19081 0.00343 7 7 1 1 -33.07909 -2.77380 -0.04989 7 7 2 1 0.03837 0.00304 0.00005 7 7 2 2 -60.82532 -4.54573 -0.08176 7 7 3 1 0.13468 0.01065 0.00019 7 7 3 2 -9.72938 -0.72637 -0.01306 7 7 3 3 -34.60545 -2.58087 -0.04642 7 7 4 1 -0.17644 -0.00963 -0.00017 7 7 4 2 -0.69362 -0.03575 -0.00064 7 7 4 3 -1.09291 -0.05627 -0.00101 7 7 4 4 25.46024 0.90505 0.01628 7 7 5 1 -0.71807 -0.03810 -0.00069 7 7 5 2 -0.57934 -0.02902 -0.00052 7 7 5 3 1.49444 0.07477 0.00134 7 7 5 4 -7.87931 -0.27217 -0.00490 7 7 5 5 9.61836 0.32285 0.00581 7 7 6 1 0.49461 0.02553 0.00046 7 7 6 2 -1.74045 -0.08482 -0.00153 7 7 6 4 -3.41925 -0.11493 -0.00207 7 7 6 5 2.05940 0.06726 0.00121 7 7 6 6 22.55895 0.71699 0.01290 7 7 7 1 0.24951 0.01255 0.00023 7 7 7 2 4.84953 0.23027 0.00414 7 7 7 3 2.99675 0.14215 0.00256 7 7 7 4 -7.89221 -0.25846 -0.00465 7 7 7 5 -1.25679 -0.03999 -0.00072 7 7 7 6 -17.87420 -0.55349 -0.00996 7 7 7 7 13.03187 0.39316 0.00707 8 1 1 1 -18.34030 -2.52635 -0.04544 8 2 1 1 -0.55437 -0.07209 -0.00130 8 2 2 1 -0.02714 -0.00333 -0.00006 8 2 2 2 11.00422 1.27539 0.02294 8 3 1 1 1.44980 0.18834 0.00339 8 3 2 2 1.74513 0.20205 0.00363 8 3 3 1 -0.71753 -0.08791 -0.00158 8 3 3 2 5.79884 0.67070 0.01206 8 3 3 3 -14.69746 -1.69816 -0.03054 8 4 1 1 -73.52075 -6.59386 -0.11860 8 4 2 2 89.18096 7.12853 0.12822 8 4 3 3 -52.13190 -4.15847 -0.07480 8 4 4 1 -0.32308 -0.01887 -0.00034 8 4 4 2 -1.35508 -0.07470 -0.00134 8 4 4 3 0.98012 0.05398 0.00097 8 4 4 4 -2.63156 -0.10005 -0.00180 8 5 1 1 -129.37394 -11.27511 -0.20280 8 5 2 2 -14.16148 -1.09997 -0.01978 8 5 3 3 69.82379 5.41225 0.09735 8 5 4 4 12.19180 0.45043 0.00810 8 5 5 1 3.05257 0.16832 0.00303 8 5 5 2 -1.32954 -0.06921 -0.00124 8 5 5 3 4.01407 0.20874 0.00375 8 5 5 4 17.06370 0.61260 0.01102 8 5 5 5 6.18840 0.21589 0.00388 8 6 1 1 48.53468 4.11601 0.07403 8 6 2 2 113.86547 8.60625 0.15480 8 6 3 3 88.27905 6.65859 0.11976 8 6 4 4 8.52185 0.30637 0.00551 8 6 5 5 -15.16655 -0.51486 -0.00926 8 6 6 1 -1.54897 -0.08087 -0.00145 8 6 6 2 -0.50418 -0.02485 -0.00045 8 6 6 3 1.96353 0.09668 0.00174 8 6 6 4 5.66943 0.19273 0.00347 8 6 6 5 6.20703 0.20504 0.00369 8 6 6 6 10.90377 0.35049 0.00630 8 7 1 1 44.45593 3.67315 0.06607 8 7 2 2 -79.32142 -5.84113 -0.10506 8 7 3 3 38.45190 2.82571 0.05082 8 7 4 4 -3.64862 -0.12780 -0.00230 8 7 5 5 -14.68100 -0.48556 -0.00873 8 7 6 6 4.02305 0.12599 0.00227 8 7 7 1 0.30508 0.01512 0.00027 8 7 7 2 5.05465 0.23649 0.00425 8 7 7 3 0.87108 0.04071 0.00073 8 7 7 4 -10.25875 -0.33103 -0.00595 8 7 7 5 8.47945 0.26588 0.00478 8 7 7 6 -3.83255 -0.11694 -0.00210 8 7 7 7 -2.72691 -0.08106 -0.00146 8 8 1 1 -61.10604 -4.97486 -0.08948 8 8 2 1 0.51454 0.03955 0.00071 8 8 2 2 -134.29795 -9.74460 -0.17527 8 8 3 1 -0.05273 -0.00405 -0.00007 8 8 3 2 -14.57520 -1.05648 -0.01900 8 8 3 3 -93.95499 -6.80326 -0.12237 8 8 4 1 1.14648 0.06077 0.00109 8 8 4 2 -1.02809 -0.05145 -0.00093 8 8 4 3 -0.18497 -0.00925 -0.00017 8 8 4 4 30.35465 1.04763 0.01884 8 8 5 1 2.27073 0.11696 0.00210 8 8 5 2 0.71543 0.03479 0.00063 8 8 5 3 -1.19114 -0.05786 -0.00104 8 8 5 4 -4.18760 -0.14044 -0.00253 8 8 5 5 25.54001 0.83232 0.01497 8 8 6 1 0.28541 0.01431 0.00026 8 8 6 2 -1.49544 -0.07076 -0.00127 8 8 6 3 -1.24919 -0.05905 -0.00106 8 8 6 4 5.63449 0.18388 0.00331 8 8 6 5 2.66986 0.08467 0.00152 8 8 6 6 37.97599 1.17187 0.02108 8 8 7 1 -0.61586 -0.03007 -0.00054 8 8 7 2 4.48772 0.20689 0.00372 8 8 7 3 2.00982 0.09256 0.00166 8 8 7 4 -6.42428 -0.20426 -0.00367 8 8 7 5 -1.95702 -0.06046 -0.00109 8 8 7 6 -5.99277 -0.18017 -0.00324 8 8 7 7 15.25013 0.44670 0.00803 8 8 8 1 2.19297 0.10552 0.00190 8 8 8 2 1.22112 0.05547 0.00100 8 8 8 3 0.98574 0.04473 0.00080 8 8 8 4 -4.05807 -0.12714 -0.00229 8 8 8 5 2.91784 0.08883 0.00160 8 8 8 6 -16.15773 -0.47866 -0.00861 8 8 8 7 3.67645 0.10611 0.00191 8 8 8 8 33.22396 0.94486 0.01699 9 1 1 1 -5.11524 -0.67607 -0.01216 9 2 1 1 0.11845 0.01478 0.00027 9 2 2 1 -0.29187 -0.03438 -0.00062 9 2 2 2 23.90822 2.65871 0.04782 9 3 1 1 -0.19876 -0.02477 -0.00045 9 3 2 2 6.44223 0.71567 0.01287 9 3 3 1 -0.47844 -0.05624 -0.00101 9 3 3 2 7.02464 0.77956 0.01402 9 3 3 3 -13.10965 -1.45335 -0.02614 9 4 1 1 17.33295 1.49157 0.02683 9 4 2 2 -72.63990 -5.57114 -0.10020 9 4 3 3 -45.15508 -3.45603 -0.06216 9 4 4 1 0.22233 0.01246 0.00022 9 4 4 2 -1.42474 -0.07536 -0.00136 9 4 4 3 1.85557 0.09805 0.00176 9 4 4 4 2.74108 0.10000 0.00180 9 5 1 1 30.07095 2.51456 0.04523 9 5 2 2 20.17659 1.50370 0.02705 9 5 3 3 44.70410 3.32478 0.05980 9 5 4 4 -5.03169 -0.17837 -0.00321 9 5 5 1 -2.59158 -0.13711 -0.00247 9 5 5 2 -0.87870 -0.04389 -0.00079 9 5 5 3 1.71687 0.08566 0.00154 9 5 5 4 -0.88579 -0.03051 -0.00055 9 5 5 5 -5.17605 -0.17326 -0.00312 9 6 1 1 -11.04729 -0.89892 -0.01617 9 6 2 2 -70.55539 -5.11673 -0.09203 9 6 3 3 38.69045 2.80007 0.05036 9 6 4 4 5.28110 0.18217 0.00328 9 6 5 5 0.26934 0.00877 0.00016 9 6 6 1 0.65363 0.03274 0.00059 9 6 6 2 -2.09337 -0.09900 -0.00178 9 6 6 3 2.34735 0.11090 0.00199 9 6 6 4 3.32598 0.10848 0.00195 9 6 6 5 -5.84048 -0.18511 -0.00333 9 6 6 6 3.10514 0.09577 0.00172 9 7 1 1 -9.77860 -0.77522 -0.01394 9 7 2 2 62.14682 4.39103 0.07898 9 7 3 3 34.14595 2.40763 0.04330 9 7 4 4 -9.35508 -0.31440 -0.00565 9 7 5 5 0.36088 0.01145 0.00021 9 7 6 6 -13.73868 -0.41283 -0.00743 9 7 7 1 0.18532 0.00881 0.00016 9 7 7 2 -3.54526 -0.15915 -0.00286 9 7 7 3 -0.49099 -0.02202 -0.00040 9 7 7 4 -9.86194 -0.30534 -0.00549 9 7 7 5 4.42866 0.13324 0.00240 9 7 7 6 -4.25163 -0.12447 -0.00224 9 7 7 7 2.13411 0.06087 0.00109 9 8 1 1 14.42436 1.12677 0.02027 9 8 2 2 85.49610 5.95226 0.10706 9 8 3 3 -38.45137 -2.67147 -0.04805 9 8 4 4 -4.39094 -0.14541 -0.00262 9 8 5 5 -1.35862 -0.04248 -0.00076 9 8 6 6 -9.55092 -0.28279 -0.00509 9 8 7 7 0.70694 0.01987 0.00036 9 8 8 1 -0.73044 -0.03372 -0.00061 9 8 8 2 -0.15065 -0.00657 -0.00012 9 8 8 3 1.87938 0.08183 0.00147 9 8 8 4 7.68252 0.23094 0.00415 9 8 8 5 -6.80647 -0.19882 -0.00358 9 8 8 6 6.61131 0.18792 0.00338 9 8 8 7 -13.41861 -0.37160 -0.00668 9 8 8 8 -6.29020 -0.17164 -0.00309 9 9 1 1 -4.22880 -0.31695 -0.00570 9 9 2 1 0.50300 0.03559 0.00064 9 9 2 2 -68.95038 -4.60588 -0.08284 9 9 3 1 -0.20398 -0.01442 -0.00026 9 9 3 2 -12.31896 -0.82206 -0.01479 9 9 3 3 -35.50015 -2.36651 -0.04256 9 9 4 1 0.79396 0.03875 0.00070 9 9 4 2 1.39130 0.06410 0.00115 9 9 4 3 1.86127 0.08566 0.00154 9 9 4 4 9.72338 0.30895 0.00556 9 9 5 1 0.97491 0.04623 0.00083 9 9 5 2 -0.15599 -0.00698 -0.00013 9 9 5 3 -1.27952 -0.05722 -0.00103 9 9 5 4 -3.53579 -0.10917 -0.00196 9 9 5 5 4.76315 0.14290 0.00257 9 9 6 1 -0.11623 -0.00536 -0.00010 9 9 6 2 1.12400 0.04896 0.00088 9 9 6 3 -1.68299 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0.48086 0.01066 0.00019 17 17 11 3 -0.57713 -0.01278 -0.00023 17 17 11 4 -5.74642 -0.08786 -0.00158 17 17 11 5 3.73353 0.05547 0.00100 17 17 11 6 6.89856 0.09973 0.00179 17 17 11 7 2.31754 0.03264 0.00059 17 17 11 8 -2.20895 -0.03066 -0.00055 17 17 11 9 -3.39278 -0.04518 -0.00081 17 17 11 10 0.55324 0.00724 0.00013 17 17 11 11 -1.79475 -0.02283 -0.00041 17 17 12 1 -1.07032 -0.02418 -0.00043 17 17 12 2 -0.12874 -0.00275 -0.00005 17 17 12 3 1.33506 0.02845 0.00051 17 17 12 4 -2.38976 -0.03516 -0.00063 17 17 12 5 -4.38598 -0.06270 -0.00113 17 17 12 6 1.55992 0.02170 0.00039 17 17 12 7 -0.55447 -0.00751 -0.00014 17 17 12 8 0.35810 0.00478 0.00009 17 17 12 9 0.36846 0.00472 0.00008 17 17 12 10 -4.46429 -0.05622 -0.00101 17 17 12 11 -0.44444 -0.00544 -0.00010 17 17 12 12 -2.41088 -0.02839 -0.00051 17 17 13 1 0.47649 0.01061 0.00019 17 17 13 4 2.94473 0.04268 0.00077 17 17 13 5 9.91846 0.13970 0.00251 17 17 13 6 -2.29789 -0.03149 -0.00057 17 17 13 7 -1.14418 -0.01528 -0.00027 17 17 13 8 2.40141 0.03160 0.00057 17 17 13 9 -2.99289 -0.03778 -0.00068 17 17 13 10 9.94490 0.12341 0.00222 17 17 13 11 1.55594 0.01876 0.00034 17 17 13 12 -2.45611 -0.02850 -0.00051 17 17 13 13 3.94591 0.04511 0.00081 17 17 14 14 10.91252 0.11717 0.00211 17 17 15 14 -9.12567 -0.09529 -0.00171 17 17 15 15 102.41132 1.03984 0.01870 17 17 16 14 3.99174 0.03767 0.00068 17 17 16 15 9.55804 0.08772 0.00158 17 17 16 16 12.27120 0.10180 0.00183 17 17 17 14 6.55434 0.06098 0.00110 17 17 17 15 -29.14501 -0.26370 -0.00474 17 17 17 16 21.88822 0.17901 0.00322 17 17 17 17 73.69503 0.59417 0.01069 18 14 1 1 -38.07621 -1.69052 -0.03041 18 14 2 2 27.67599 1.09513 0.01970 18 14 3 3 11.58661 0.45753 0.00823 18 14 4 4 -0.15755 -0.00297 -0.00005 18 14 5 5 3.26216 0.05798 0.00104 18 14 6 6 -2.71806 -0.04574 -0.00082 18 14 7 7 1.25588 0.02006 0.00036 18 14 8 8 -0.48204 -0.00748 -0.00013 18 14 9 9 -0.67841 -0.00969 -0.00017 18 14 10 10 3.55779 0.04908 0.00088 18 14 12 12 0.29101 0.00351 0.00006 18 14 13 13 1.31650 0.01542 0.00028 18 14 14 14 -31.26277 -0.34381 -0.00618 18 15 1 1 -43.90148 -1.89541 -0.03409 18 15 2 2 -6.23291 -0.23983 -0.00431 18 15 3 3 -82.14901 -3.15447 -0.05674 18 15 4 4 5.30949 0.09718 0.00175 18 15 5 5 10.19279 0.17615 0.00317 18 15 6 6 6.65307 0.10887 0.00196 18 15 7 7 1.24500 0.01934 0.00035 18 15 8 8 3.81480 0.05753 0.00103 18 15 9 9 2.52673 0.03508 0.00063 18 15 10 10 6.02883 0.08087 0.00145 18 15 11 11 4.72116 0.05982 0.00108 18 15 12 12 1.27752 0.01498 0.00027 18 15 13 13 3.32323 0.03784 0.00068 18 15 14 14 -1.24924 -0.01336 -0.00024 18 15 15 14 -9.75691 -0.10147 -0.00183 18 15 15 15 91.32036 0.92349 0.01661 18 16 1 1 -257.63862 -10.05420 -0.18084 18 16 2 2 8.40366 0.29228 0.00526 18 16 3 3 -5.14507 -0.17858 -0.00321 18 16 4 4 6.38970 0.10571 0.00190 18 16 5 5 22.68658 0.35439 0.00637 18 16 6 6 3.49608 0.05171 0.00093 18 16 7 7 3.35067 0.04704 0.00085 18 16 8 8 6.23240 0.08496 0.00153 18 16 9 9 2.34191 0.02939 0.00053 18 16 10 10 13.41538 0.16266 0.00293 18 16 11 11 4.89662 0.05608 0.00101 18 16 12 12 2.12085 0.02248 0.00040 18 16 13 13 5.41826 0.05577 0.00100 18 16 14 14 -8.76529 -0.08473 -0.00152 18 16 15 15 7.14196 0.06528 0.00117 18 16 16 14 0.72193 0.00613 0.00011 18 16 16 15 1.17780 0.00973 0.00018 18 16 16 16 10.18773 0.07608 0.00137 18 17 1 1 -614.32499 -23.63470 -0.42510 18 17 2 2 0.09255 0.00317 0.00006 18 17 3 3 29.57895 1.01213 0.01820 18 17 4 4 15.09359 0.24617 0.00443 18 17 5 5 56.11607 0.86420 0.01554 18 17 6 6 7.73970 0.11286 0.00203 18 17 7 7 9.92543 0.13739 0.00247 18 17 8 8 12.97021 0.17431 0.00314 18 17 9 9 2.74256 0.03393 0.00061 18 17 10 10 40.70191 0.48654 0.00875 18 17 11 11 4.19940 0.04741 0.00085 18 17 12 12 2.20612 0.02306 0.00041 18 17 13 13 11.37373 0.11541 0.00208 18 17 14 14 4.82403 0.04597 0.00083 18 17 15 15 -28.02030 -0.25250 -0.00454 18 17 16 16 29.00300 0.21353 0.00384 18 17 17 14 8.57776 0.07083 0.00127 18 17 17 15 20.47979 0.16446 0.00296 18 17 17 16 69.17757 0.50211 0.00903 18 17 17 17 158.07641 1.13114 0.02035 18 18 1 1 -1560.71462 -53.29071 -0.95851 18 18 2 1 -15.65314 -0.50458 -0.00908 18 18 2 2 -2.52837 -0.07694 -0.00138 18 18 3 1 22.93619 0.73858 0.01328 18 18 3 2 2.60790 0.07928 0.00143 18 18 3 3 -9.19863 -0.27935 -0.00502 18 18 4 1 1.73211 0.03851 0.00069 18 18 4 2 -0.20339 -0.00427 -0.00008 18 18 4 3 0.80491 0.01688 0.00030 18 18 4 4 29.47112 0.42659 0.00767 18 18 5 1 -10.50338 -0.22690 -0.00408 18 18 5 2 0.23840 0.00486 0.00009 18 18 5 3 0.60201 0.01227 0.00022 18 18 5 4 57.85090 0.81371 0.01464 18 18 5 5 112.61652 1.53923 0.02769 18 18 6 1 25.41048 0.53417 0.00961 18 18 6 2 0.49944 0.00991 0.00018 18 18 6 4 -23.36170 -0.31975 -0.00575 18 18 6 5 -45.86185 -0.60996 -0.01097 18 18 6 6 11.20187 0.14497 0.00261 18 18 7 1 -8.19422 -0.16783 -0.00302 18 18 7 2 -0.43441 -0.00840 -0.00015 18 18 7 3 0.32133 0.00621 0.00011 18 18 7 4 -25.04136 -0.33393 -0.00601 18 18 7 5 -42.44782 -0.55004 -0.00989 18 18 7 6 16.86759 0.21269 0.00383 18 18 7 7 15.76880 0.19372 0.00348 18 18 8 1 21.44697 0.43282 0.00778 18 18 8 2 0.73304 0.01397 0.00025 18 18 8 3 0.16573 0.00315 0.00006 18 18 8 4 32.96459 0.43314 0.00779 18 18 8 5 59.05051 0.75396 0.01356 18 18 8 6 -26.34182 -0.32728 -0.00589 18 18 8 7 -19.77630 -0.23939 -0.00431 18 18 8 8 29.39184 0.35057 0.00631 18 18 9 1 -6.85208 -0.13268 -0.00239 18 18 9 3 -0.77037 -0.01407 -0.00025 18 18 9 4 -10.22716 -0.12894 -0.00232 18 18 9 5 -13.37042 -0.16380 -0.00295 18 18 9 6 8.36832 0.09976 0.00179 18 18 9 7 5.29849 0.06154 0.00111 18 18 9 8 -8.69481 -0.09951 -0.00179 18 18 9 9 2.14784 0.02358 0.00042 18 18 10 1 0.68407 0.01302 0.00023 18 18 10 2 -1.70797 -0.03069 -0.00055 18 18 10 3 1.15916 0.02081 0.00037 18 18 10 4 59.86589 0.74186 0.01334 18 18 10 5 103.42921 1.24547 0.02240 18 18 10 6 -40.23411 -0.47145 -0.00848 18 18 10 7 -33.31125 -0.38029 -0.00684 18 18 10 8 53.07210 0.59701 0.01074 18 18 10 9 -13.09303 -0.14132 -0.00254 18 18 10 10 84.43307 0.89575 0.01611 18 18 11 1 -11.32601 -0.20950 -0.00377 18 18 11 2 0.28845 0.00504 0.00009 18 18 11 3 1.52018 0.02652 0.00048 18 18 11 4 -12.96983 -0.15620 -0.00281 18 18 11 5 -16.59976 -0.19426 -0.00349 18 18 11 6 9.84686 0.11213 0.00202 18 18 11 7 4.06364 0.04509 0.00081 18 18 11 8 -12.01161 -0.13131 -0.00236 18 18 11 9 1.97389 0.02070 0.00037 18 18 11 10 -18.96361 -0.19552 -0.00352 18 18 12 1 -1.71090 -0.03045 -0.00055 18 18 12 2 -0.17093 -0.00287 -0.00005 18 18 12 3 -0.82051 -0.01377 -0.00025 18 18 12 4 -18.52271 -0.21463 -0.00386 18 18 12 5 -34.56265 -0.38917 -0.00700 18 18 12 6 11.25861 0.12336 0.00222 18 18 12 7 11.28345 0.12045 0.00217 18 18 12 8 -16.09795 -0.16933 -0.00305 18 18 12 9 4.86153 0.04906 0.00088 18 18 12 10 -25.74142 -0.25536 -0.00459 18 18 12 11 7.43812 0.07171 0.00129 18 18 12 12 1.81128 0.01680 0.00030 18 18 13 1 0.85367 0.01497 0.00027 18 18 13 2 0.81398 0.01348 0.00024 18 18 13 3 0.80207 0.01326 0.00024 18 18 13 4 35.01418 0.39976 0.00719 18 18 13 5 58.21462 0.64586 0.01162 18 18 13 6 -23.54614 -0.25420 -0.00457 18 18 13 7 -20.64408 -0.21714 -0.00391 18 18 13 8 30.05247 0.31146 0.00560 18 18 13 9 -10.67036 -0.10611 -0.00191 18 18 13 10 50.61580 0.49474 0.00890 18 18 13 11 -10.33906 -0.09821 -0.00177 18 18 13 12 -13.38174 -0.12231 -0.00220 18 18 13 13 26.65635 0.24005 0.00432 18 18 14 14 13.09689 0.11077 0.00199 18 18 15 14 -0.75557 -0.00621 -0.00011 18 18 15 15 25.01194 0.20004 0.00360 18 18 16 14 8.40779 0.06250 0.00112 18 18 16 15 10.66570 0.07710 0.00139 18 18 16 16 71.32668 0.46607 0.00838 18 18 17 14 25.53955 0.18718 0.00337 18 18 17 15 21.11501 0.15048 0.00271 18 18 17 16 174.12593 1.12169 0.02018 18 18 17 17 423.23825 2.68789 0.04835 18 18 18 14 65.17775 0.42395 0.00763 18 18 18 15 52.18096 0.33006 0.00594 18 18 18 16 459.45640 2.62683 0.04725 18 18 18 17 1118.59197 6.30485 0.11340 18 18 18 18 3005.87600 15.03661 0.27045 Num. of 4th derivatives larger than 0.371D-04: 1721 over 5985 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 18, 1, 18,637,***, 0,208, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.297137D-05 / 2, 2, 0.478908D-05 / 3, 3, 0.506979D-05 / 4, 4, 0.759522D-05 / 5, 5, 0.849398D-05 / 6, 6, 0.962966D-05 / 7, 7, 0.102168D-04 / 8, 8, 0.119219D-04 / 9, 9, 0.133644D-04 / 10,10, 0.143172D-04 / 11,11, 0.168925D-04 / 12,12, 0.179202D-04 / 13,13, 0.198886D-04 / 14,14, 0.221821D-04 / 15,15, 0.248787D-04 / 16,16, 0.109510D-03 / 17,17, 0.109964D-03 / 18,18, 0.138438D-03 / 1, 1, 6, -.754611D-08 / 1, 2, 6, -.455604D-08 / 2, 2, 6, -.331067D-08 / 1, 3, 6, 0.683888D-08 / 2, 3, 6, 0.448530D-08 / 3, 3, 6, 0.242128D-08 / 1, 4, 6, -.144511D-07 / 2, 4, 6, -.145745D-08 / 3, 4, 6, -.148649D-08 / 4, 4, 6, 0.137960D-07 / 1, 5, 6, 0.106164D-07 / 2, 5, 6, 0.305518D-08 / 3, 5, 6, -.819242D-08 / 4, 5, 6, 0.639315D-08 / 5, 5, 6, 0.259116D-08 / 6, 6, 6, -.719296D-08 / 1, 1, 7, -.892984D-08 / 1, 2, 7, -.478398D-08 / 2, 2, 7, 0.157177D-08 / 1, 3, 7, -.272818D-08 / 3, 3, 7, 0.937680D-09 / 1, 4, 7, 0.376006D-08 / 2, 4, 7, 0.758915D-08 / 3, 4, 7, -.230012D-08 / 4, 4, 7, -.238801D-08 / 1, 5, 7, -.113143D-07 / 2, 5, 7, -.597202D-08 / 3, 5, 7, 0.394523D-08 / 4, 5, 7, 0.438647D-08 / 5, 5, 7, -.603008D-08 / 6, 6, 7, 0.707360D-08 / 6, 7, 7, -.783957D-08 / 7, 7, 7, 0.406295D-08 / 1, 1, 8, 0.402396D-07 / 1, 2, 8, 0.223585D-07 / 2, 2, 8, 0.630144D-08 / 1, 3, 8, 0.102030D-07 / 2, 3, 8, -.821834D-08 / 3, 3, 8, 0.446002D-08 / 1, 4, 8, -.885601D-08 / 2, 4, 8, -.876345D-08 / 3, 4, 8, 0.758561D-08 / 4, 4, 8, -.172053D-07 / 1, 5, 8, 0.765967D-09 / 2, 5, 8, -.683280D-08 / 3, 5, 8, 0.144628D-08 / 4, 5, 8, 0.295289D-08 / 5, 5, 8, -.156542D-07 / 6, 6, 8, 0.125398D-07 / 6, 7, 8, 0.123248D-07 / 7, 7, 8, 0.342161D-07 / 6, 8, 8, 0.567910D-08 / 7, 8, 8, 0.495601D-07 / 8, 8, 8, 0.490466D-07 / 1, 1, 9, 0.142126D-07 / 1, 2, 9, 0.146694D-07 / 2, 2, 9, -.340930D-08 / 1, 3, 9, 0.168023D-07 / 2, 3, 9, 0.949483D-08 / 3, 3, 9, 0.142720D-08 / 1, 4, 9, -.384392D-07 / 2, 4, 9, -.152506D-07 / 3, 4, 9, -.169273D-08 / 4, 4, 9, 0.886741D-08 / 1, 5, 9, 0.650133D-08 / 2, 5, 9, 0.637700D-09 / 4, 5, 9, -.330982D-08 / 5, 5, 9, 0.970343D-08 / 6, 6, 9, 0.162311D-07 / 6, 7, 9, -.960842D-08 / 7, 7, 9, 0.188220D-07 / 6, 8, 9, 0.248232D-08 / 7, 8, 9, -.395839D-08 / 8, 8, 9, -.434593D-07 / 6, 9, 9, -.658102D-08 / 7, 9, 9, -.453723D-08 / 8, 9, 9, 0.562910D-07 / 9, 9, 9, 0.423965D-07 / 1, 1,10, 0.277652D-07 / 1, 2,10, 0.775100D-08 / 2, 2,10, -.721495D-09 / 1, 3,10, 0.418658D-08 / 2, 3,10, 0.129336D-07 / 3, 3,10, -.541555D-08 / 1, 4,10, 0.982319D-08 / 2, 4,10, 0.423939D-08 / 3, 4,10, -.939224D-08 / 4, 4,10, -.246977D-07 / 2, 5,10, 0.197581D-08 / 4, 5,10, 0.623817D-08 / 5, 5,10, 0.255191D-08 / 6, 6,10, 0.164450D-07 / 6, 7,10, -.171117D-07 / 7, 7,10, 0.274835D-07 / 6, 8,10, 0.764851D-09 / 7, 8,10, 0.396783D-07 / 8, 8,10, 0.109414D-06 / 6, 9,10, -.383577D-07 / 7, 9,10, 0.176756D-07 / 8, 9,10, -.102573D-06 / 9, 9,10, 0.932514D-08 / 6,10,10, -.174063D-07 / 7,10,10, 0.318349D-07 / 8,10,10, 0.322023D-07 / 9,10,10, 0.557649D-07 / 10,10,10, 0.616887D-07 / 1, 1,11, -.143646D-07 / 1, 2,11, 0.134939D-08 / 2, 2,11, -.959113D-08 / 1, 3,11, 0.121719D-07 / 2, 3,11, 0.715953D-08 / 3, 3,11, -.832220D-08 / 1, 4,11, -.499343D-08 / 2, 4,11, -.958298D-08 / 3, 4,11, -.770885D-08 / 4, 4,11, 0.922637D-08 / 2, 5,11, -.116253D-07 / 3, 5,11, 0.133197D-08 / 4, 5,11, -.457276D-08 / 5, 5,11, 0.348256D-08 / 6, 6,11, 0.118283D-07 / 6, 7,11, 0.138633D-08 / 7, 7,11, 0.188668D-07 / 6, 8,11, 0.826600D-08 / 7, 8,11, -.257406D-07 / 8, 8,11, 0.699417D-08 / 6, 9,11, -.236711D-07 / 7, 9,11, -.166005D-07 / 8, 9,11, 0.424492D-07 / 9, 9,11, 0.542634D-07 / 6,10,11, 0.111434D-07 / 7,10,11, 0.119065D-07 / 8,10,11, -.384671D-08 / 9,10,11, 0.124109D-07 / 10,10,11, 0.785151D-08 / 6,11,11, -.247360D-08 / 7,11,11, -.796740D-08 / 8,11,11, 0.103863D-07 / 9,11,11, -.441044D-08 / 10,11,11, 0.141128D-07 / 11,11,11, 0.338974D-07 / 1, 1,12, 0.158250D-07 / 1, 2,12, 0.244336D-08 / 2, 2,12, 0.965348D-08 / 1, 3,12, -.926580D-08 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2,16,16, 0.273923D-08 / 2, 2,16,16, -.482609D-08 / 1, 3,16,16, -.483305D-09 / 2, 3,16,16, 0.228497D-08 / 3, 3,16,16, -.671815D-09 / 1, 4,16,16, -.853729D-08 / 2, 4,16,16, 0.299032D-07 / 3, 4,16,16, -.645891D-08 / 4, 4,16,16, -.469554D-07 / 1, 5,16,16, 0.123827D-08 / 2, 5,16,16, -.226723D-08 / 3, 5,16,16, -.228334D-08 / 4, 5,16,16, 0.925546D-08 / 5, 5,16,16, -.555510D-08 / 6, 6,16,16, -.270491D-08 / 6, 7,16,16, 0.143057D-08 / 7, 7,16,16, -.604135D-09 / 6, 8,16,16, -.987473D-08 / 7, 8,16,16, 0.258407D-08 / 8, 8,16,16, -.943458D-08 / 6, 9,16,16, -.555312D-08 / 7, 9,16,16, 0.214400D-08 / 8, 9,16,16, -.101002D-07 / 9, 9,16,16, -.326092D-08 / 6,10,16,16, 0.536599D-08 / 7,10,16,16, -.797078D-09 / 8,10,16,16, 0.105421D-07 / 9,10,16,16, 0.504367D-08 / 10,10,16,16, -.320237D-08 / 6,11,16,16, 0.878079D-08 / 7,11,16,16, -.402564D-08 / 8,11,16,16, 0.159473D-07 / 9,11,16,16, 0.107664D-07 / 10,11,16,16, -.723008D-08 / 11,11,16,16, -.920619D-08 / 6,12,16,16, -.554674D-08 / 7,12,16,16, 0.843083D-09 / 8,12,16,16, -.108847D-07 / 9,12,16,16, -.520494D-08 / 10,12,16,16, 0.651602D-08 / 11,12,16,16, 0.764752D-08 / 12,12,16,16, -.349244D-08 / 6,13,16,16, -.892632D-08 / 7,13,16,16, 0.393951D-08 / 8,13,16,16, -.160664D-07 / 9,13,16,16, -.107513D-07 / 10,13,16,16, 0.757813D-08 / 11,13,16,16, 0.180209D-07 / 12,13,16,16, -.761902D-08 / 13,13,16,16, -.903732D-08 / 6,14,16,16, -.875078D-08 / 7,14,16,16, 0.256486D-08 / 8,14,16,16, -.167506D-07 / 9,14,16,16, -.931787D-08 / 10,14,16,16, 0.899820D-08 / 11,14,16,16, 0.146478D-07 / 12,14,16,16, -.922624D-08 / 13,14,16,16, -.148887D-07 / 14,14,16,16, -.749379D-08 / 6,15,16,16, 0.797899D-08 / 7,15,16,16, -.151131D-08 / 8,15,16,16, 0.155594D-07 / 9,15,16,16, 0.774865D-08 / 10,15,16,16, -.935344D-08 / 11,15,16,16, -.112545D-07 / 12,15,16,16, 0.936835D-08 / 13,15,16,16, 0.118455D-07 / 14,15,16,16, 0.135098D-07 / 15,15,16,16, -.682464D-08 / 6,16,16,16, 0.336855D-10 / 7,16,16,16, -.121865D-08 / 8,16,16,16, -.174623D-09 / 9,16,16,16, -.887937D-09 / 10,16,16,16, -.131112D-08 / 11,16,16,16, -.153198D-08 / 12,16,16,16, 0.113769D-08 / 13,16,16,16, -.952592D-09 / 14,16,16,16, 0.220459D-08 / 15,16,16,16, 0.190408D-08 / 16,16,16,16, 0.370779D-07 / 1, 1,17,17, -.104119D-09 / 1, 2,17,17, 0.858901D-11 / 2, 2,17,17, -.949013D-09 / 1, 3,17,17, 0.791035D-09 / 2, 3,17,17, 0.289992D-08 / 3, 3,17,17, -.427720D-08 / 1, 4,17,17, -.649091D-09 / 2, 4,17,17, 0.386883D-08 / 3, 4,17,17, -.296251D-08 / 4, 4,17,17, -.526927D-08 / 1, 5,17,17, 0.296388D-08 / 2, 5,17,17, 0.869168D-08 / 3, 5,17,17, -.282214D-07 / 4, 5,17,17, -.680420D-08 / 5, 5,17,17, -.476030D-07 / 6, 6,17,17, -.503982D-09 / 6, 7,17,17, -.112341D-08 / 7, 7,17,17, -.270320D-08 / 6, 8,17,17, -.226256D-08 / 7, 8,17,17, -.471080D-08 / 8, 8,17,17, -.337267D-08 / 6, 9,17,17, 0.443093D-09 / 7, 9,17,17, 0.425470D-08 / 8, 9,17,17, 0.279737D-08 / 9, 9,17,17, -.194676D-08 / 6,10,17,17, 0.248303D-08 / 7,10,17,17, 0.770165D-08 / 8,10,17,17, 0.859997D-08 / 9,10,17,17, -.561203D-08 / 10,10,17,17, -.623270D-08 / 6,11,17,17, -.189616D-08 / 7,11,17,17, -.116846D-07 / 8,11,17,17, -.906531D-08 / 9,11,17,17, 0.993827D-08 / 10,11,17,17, 0.161092D-07 / 11,11,17,17, -.131864D-07 / 6,12,17,17, -.249268D-08 / 7,12,17,17, -.751288D-08 / 8,12,17,17, -.838541D-08 / 9,12,17,17, 0.536687D-08 / 10,12,17,17, 0.118839D-07 / 11,12,17,17, -.158085D-07 / 12,12,17,17, -.615130D-08 / 6,13,17,17, 0.150690D-08 / 7,13,17,17, 0.103102D-07 / 8,13,17,17, 0.784155D-08 / 9,13,17,17, -.875860D-08 / 10,13,17,17, -.138480D-07 / 11,13,17,17, 0.232920D-07 / 12,13,17,17, 0.137242D-07 / 13,13,17,17, -.104749D-07 / 6,14,17,17, -.133656D-08 / 7,14,17,17, -.185048D-08 / 8,14,17,17, -.375615D-08 / 9,14,17,17, 0.601686D-09 / 10,14,17,17, 0.406962D-08 / 11,14,17,17, -.297696D-08 / 12,14,17,17, -.411030D-08 / 13,14,17,17, 0.241089D-08 / 14,14,17,17, -.121512D-08 / 6,15,17,17, 0.316689D-08 / 7,15,17,17, 0.927075D-08 / 8,15,17,17, 0.107279D-07 / 9,15,17,17, -.650116D-08 / 10,15,17,17, -.150778D-07 / 11,15,17,17, 0.192927D-07 / 12,15,17,17, 0.149400D-07 / 13,15,17,17, -.169706D-07 / 14,15,17,17, 0.522958D-08 / 15,15,17,17, -.946511D-08 / 6,16,17,17, 0.526916D-09 / 7,16,17,17, -.644925D-09 / 8,16,17,17, 0.417137D-09 / 9,16,17,17, -.540131D-09 / 10,16,17,17, 0.193689D-08 / 11,16,17,17, 0.546835D-09 / 12,16,17,17, 0.114169D-08 / 13,16,17,17, 0.176063D-08 / 14,16,17,17, 0.977652D-09 / 15,16,17,17, 0.171014D-08 / 16,16,17,17, 0.465034D-07 / 6,17,17,17, 0.607942D-09 / 7,17,17,17, -.186373D-09 / 8,17,17,17, 0.599923D-09 / 9,17,17,17, -.240959D-09 / 10,17,17,17, 0.239852D-08 / 11,17,17,17, 0.115058D-08 / 12,17,17,17, 0.868133D-09 / 13,17,17,17, 0.214839D-08 / 14,17,17,17, 0.284599D-09 / 15,17,17,17, 0.970614D-09 / 16,17,17,17, 0.427422D-07 / 17,17,17,17, 0.371777D-07 / 1, 1,18,18, -.721132D-07 / 1, 2,18,18, -.639651D-07 / 2, 2,18,18, -.142736D-07 / 1, 3,18,18, -.272108D-07 / 2, 3,18,18, -.121279D-07 / 3, 3,18,18, -.258110D-08 / 1, 4,18,18, -.512975D-08 / 2, 4,18,18, -.236652D-08 / 3, 4,18,18, -.984190D-09 / 4, 4,18,18, -.420845D-10 / 1, 5,18,18, -.457524D-08 / 2, 5,18,18, -.204374D-08 / 3, 5,18,18, -.845060D-09 / 4, 5,18,18, -.170548D-09 / 5, 5,18,18, -.904189D-10 / 6, 6,18,18, -.415561D-08 / 6, 7,18,18, 0.405480D-08 / 7, 7,18,18, -.125886D-08 / 6, 8,18,18, 0.240788D-08 / 7, 8,18,18, -.126769D-08 / 8, 8,18,18, -.635870D-09 / 6, 9,18,18, -.160504D-07 / 7, 9,18,18, 0.818315D-08 / 8, 9,18,18, 0.483653D-08 / 9, 9,18,18, -.158975D-07 / 6,10,18,18, 0.228144D-08 / 7,10,18,18, -.128739D-08 / 8,10,18,18, -.101652D-08 / 9,10,18,18, 0.482082D-08 / 10,10,18,18, -.428903D-09 / 6,11,18,18, -.105404D-07 / 7,11,18,18, 0.543610D-08 / 8,11,18,18, 0.310702D-08 / 9,11,18,18, -.207694D-07 / 10,11,18,18, 0.304949D-08 / 11,11,18,18, -.673200D-08 / 6,12,18,18, 0.771469D-08 / 7,12,18,18, -.376479D-08 / 8,12,18,18, -.203635D-08 / 9,12,18,18, 0.152870D-07 / 10,12,18,18, -.209807D-08 / 11,12,18,18, 0.994104D-08 / 12,12,18,18, -.375351D-08 / 6,13,18,18, 0.864937D-08 / 7,13,18,18, -.434836D-08 / 8,13,18,18, -.226595D-08 / 9,13,18,18, 0.169800D-07 / 10,13,18,18, -.243284D-08 / 11,13,18,18, 0.111396D-07 / 12,13,18,18, -.828548D-08 / 13,13,18,18, -.453749D-08 / 6,14,18,18, -.236806D-07 / 7,14,18,18, 0.118581D-07 / 8,14,18,18, 0.690726D-08 / 9,14,18,18, -.466522D-07 / 10,14,18,18, 0.680542D-08 / 11,14,18,18, -.305151D-07 / 12,14,18,18, 0.227136D-07 / 13,14,18,18, 0.246646D-07 / 14,14,18,18, -.344160D-07 / 6,15,18,18, -.137805D-07 / 7,15,18,18, 0.701241D-08 / 8,15,18,18, 0.391331D-08 / 9,15,18,18, -.274471D-07 / 10,15,18,18, 0.403679D-08 / 11,15,18,18, -.178457D-07 / 12,15,18,18, 0.131924D-07 / 13,15,18,18, 0.146459D-07 / 14,15,18,18, -.399756D-07 / 15,15,18,18, -.117823D-07 / 6,16,18,18, 0.320913D-09 / 7,16,18,18, -.249904D-09 / 8,16,18,18, -.745478D-11 / 9,16,18,18, 0.662515D-09 / 10,16,18,18, -.670499D-10 / 11,16,18,18, 0.509727D-09 / 12,16,18,18, -.363232D-09 / 13,16,18,18, -.241549D-09 / 14,16,18,18, 0.836056D-09 / 15,16,18,18, 0.547047D-09 / 16,16,18,18, 0.171645D-09 / 6,17,18,18, -.387444D-10 / 7,17,18,18, 0.456208D-10 / 8,17,18,18, -.344235D-10 / 9,17,18,18, -.194163D-09 / 10,17,18,18, 0.399981D-10 / 11,17,18,18, -.195111D-09 / 12,17,18,18, 0.101725D-09 / 13,17,18,18, 0.707203D-10 / 14,17,18,18, -.184022D-09 / 15,17,18,18, -.135776D-09 / 16,17,18,18, -.160777D-09 / 17,17,18,18, 0.336240D-10 / 6,18,18,18, 0.385280D-09 / 7,18,18,18, 0.102761D-08 / 8,18,18,18, -.169904D-08 / 9,18,18,18, -.599891D-09 / 10,18,18,18, -.609910D-09 / 11,18,18,18, -.227911D-08 / 12,18,18,18, 0.771190D-09 / 13,18,18,18, -.111514D-08 / 14,18,18,18, 0.352767D-08 / 15,18,18,18, -.258788D-09 / 16,18,18,18, -.362003D-08 / 17,18,18,18, 0.240750D-08 / 18,18,18,18, 0.665738D-07 / 0.652066D+06,0.320337D+06,0.331729D+06 / 7,19, 6, 0.444146D+00 / 8,19, 6, 0.101758D+00 / 8,19, 7, -.263135D+00 / 9,19, 6, 0.343201D+00 / 9,19, 7, 0.387628D+00 / 9,19, 8, -.457665D+00 / 10,19, 6, 0.318830D+00 / 10,19, 7, -.450373D+00 / 10,19, 8, 0.137509D+00 / 10,19, 9, -.200426D+00 / 11,19, 6, -.391699D+00 / 11,19, 7, 0.699896D-01 / 11,19, 8, 0.517681D-01 / 11,19, 9, -.291280D-01 / 11,19,10, -.743679D-01 / 12,19, 6, 0.306696D+00 / 12,19, 7, 0.444535D+00 / 12,19, 8, 0.207748D+00 / 12,19, 9, -.127472D+00 / 12,19,10, -.327293D+00 / 12,19,11, 0.573129D-01 / 13,19, 6, -.408866D+00 / 13,19, 7, 0.157100D+00 / 13,19, 8, 0.160730D+00 / 13,19, 9, -.250172D+00 / 13,19,10, -.925681D-01 / 13,19,11, -.170478D+00 / 13,19,12, -.241550D+00 / 14,19, 6, -.813224D-01 / 14,19, 7, -.135976D+00 / 14,19, 8, 0.403168D+00 / 14,19, 9, -.101832D+00 / 14,19,10, 0.159023D+00 / 14,19,11, -.145581D+00 / 14,19,12, 0.187738D+00 / 14,19,13, -.270788D+00 / 15,19, 6, 0.119669D+00 / 15,19, 7, 0.234531D+00 / 15,19, 8, 0.278050D+00 / 15,19, 9, 0.169190D+00 / 15,19,10, -.272999D+00 / 15,19,11, -.158238D-02 / 15,19,12, -.476849D+00 / 15,19,13, -.225575D-01 / 15,19,14, -.261531D+00 / 16,19, 6, 0.234394D+00 / 16,19, 7, -.195898D-02 / 16,19, 8, 0.460114D+00 / 16,19, 9, 0.185628D+00 / 16,19,10, -.316846D+00 / 16,19,11, -.219510D+00 / 16,19,12, 0.330755D+00 / 16,19,13, 0.247754D+00 / 16,19,14, 0.405573D+00 / 16,19,15, -.460396D+00 / 17,19, 6, -.156134D-01 / 17,19, 7, 0.240757D+00 / 17,19, 8, 0.700768D-01 / 17,19, 9, -.246017D+00 / 17,19,10, -.252319D+00 / 17,19,11, 0.595963D+00 / 17,19,12, 0.252290D+00 / 17,19,13, -.538899D+00 / 17,19,14, -.352883D-01 / 17,19,15, -.301072D+00 / 17,19,16, 0.244412D-02 / 18,19, 6, -.218762D+00 / 18,19, 7, 0.110108D+00 / 18,19, 8, 0.669956D-01 / 18,19, 9, -.427049D+00 / 18,19,10, 0.609273D-01 / 18,19,11, -.293288D+00 / 18,19,12, 0.207986D+00 / 18,19,13, 0.244306D+00 / 18,19,14, -.634636D+00 / 18,19,15, -.387215D+00 / 18,19,16, 0.145732D-01 / 18,19,17, -.354675D-02 / 6,19, 1, 0.103815D+00 / 6,19, 2, 0.843665D-01 / 6,19, 3, 0.241340D+00 / 6,19, 4, 0.172811D+00 / 6,19, 5, -.125495D+00 / 7,19, 1, -.139094D+00 / 7,19, 2, 0.518837D-01 / 7,19, 3, -.114605D+00 / 7,19, 4, 0.385278D-01 / 7,19, 5, 0.277761D-01 / 8,19, 1, 0.315969D+00 / 8,19, 2, -.591218D+00 / 8,19, 3, -.363843D+00 / 8,19, 4, 0.826361D-01 / 8,19, 5, 0.837671D-02 / 9,19, 1, 0.183810D+00 / 9,19, 2, 0.169242D+00 / 9,19, 3, 0.817250D-01 / 9,19, 4, 0.165575D+00 / 9,19, 5, 0.971137D-02 / 10,19, 1, 0.803733D-01 / 10,19, 2, -.196700D+00 / 10,19, 3, 0.114381D+00 / 10,19, 4, -.122923D+00 / 10,19, 5, -.120989D+00 / 11,19, 1, 0.822351D-01 / 11,19, 2, 0.408961D+00 / 11,19, 3, 0.987200D-01 / 11,19, 4, -.870388D-01 / 11,19, 5, -.489511D-01 / 12,19, 1, -.153334D+00 / 12,19, 2, -.330253D+00 / 12,19, 3, 0.760032D+00 / 12,19, 4, -.408846D-01 / 12,19, 5, -.235640D+00 / 13,19, 1, -.294937D+00 / 13,19, 2, 0.277316D+00 / 13,19, 3, 0.134569D+00 / 13,19, 4, 0.346729D+00 / 13,19, 5, -.697273D-01 / 14,19, 1, 0.394745D+00 / 14,19, 2, 0.127865D+00 / 14,19, 3, 0.791745D-01 / 14,19, 4, 0.217211D+00 / 14,19, 5, -.464299D-02 / 15,19, 1, 0.320988D+00 / 15,19, 2, -.219764D+00 / 15,19, 3, 0.276100D+00 / 15,19, 4, -.322972D+00 / 15,19, 5, -.298676D-01 / 16,19, 1, 0.413456D-01 / 16,19, 2, -.261234D+00 / 16,19, 3, 0.122829D+00 / 16,19, 4, 0.779404D+00 / 16,19, 5, 0.211084D+00 / 17,19, 1, -.412638D-01 / 17,19, 2, -.565612D-02 / 17,19, 3, 0.241123D+00 / 17,19, 4, -.172466D+00 / 17,19, 5, 0.927458D+00 / 18,19, 1, 0.671016D+00 / 18,19, 2, 0.295256D+00 / 18,19, 3, 0.123477D+00 / 18,19, 4, 0.335180D-01 / 18,19, 5, 0.156120D-01 / 6,19, 1, 0.297123D-01 / 6,19, 2, 0.579041D+00 / 6,19, 3, -.140615D+00 / 6,19, 4, -.446765D-01 / 6,19, 5, 0.182558D-01 / 7,19, 1, 0.117466D+00 / 7,19, 2, -.160403D+00 / 7,19, 3, -.460021D+00 / 7,19, 4, 0.933911D-01 / 7,19, 5, -.210881D+00 / 8,19, 1, -.114247D+00 / 8,19, 2, 0.212669D+00 / 8,19, 3, -.298621D+00 / 8,19, 4, -.289147D+00 / 8,19, 5, -.892874D-01 / 9,19, 1, 0.168978D-01 / 9,19, 2, 0.542806D+00 / 9,19, 3, 0.411871D+00 / 9,19, 4, -.525043D-02 / 9,19, 5, 0.909417D-01 / 10,19, 1, 0.176422D-01 / 10,19, 2, -.346208D+00 / 10,19, 3, 0.485721D+00 / 10,19, 4, 0.106845D+00 / 10,19, 5, 0.151995D+00 / 11,19, 1, 0.201578D+00 / 11,19, 2, 0.667704D-01 / 11,19, 3, -.221455D+00 / 11,19, 4, 0.319867D+00 / 11,19, 5, -.440674D+00 / 12,19, 1, -.144488D+00 / 12,19, 2, -.430325D-01 / 12,19, 3, -.725535D-01 / 12,19, 4, -.230855D+00 / 12,19, 5, -.326112D+00 / 13,19, 1, -.126199D+00 / 13,19, 2, -.116240D+00 / 13,19, 3, -.309598D+00 / 13,19, 4, -.299349D+00 / 13,19, 5, 0.572819D+00 / 14,19, 1, 0.662605D+00 / 14,19, 2, -.261767D+00 / 14,19, 3, 0.602742D-01 / 14,19, 4, -.496666D+00 / 14,19, 5, -.794390D-01 / 15,19, 1, 0.319655D+00 / 15,19, 2, 0.496999D-01 / 15,19, 3, -.325924D+00 / 15,19, 4, 0.389157D+00 / 15,19, 5, 0.526187D+00 / 16,19, 1, 0.394416D-01 / 16,19, 2, -.140165D+00 / 16,19, 3, 0.339742D-01 / 16,19, 4, 0.476345D+00 / 16,19, 5, -.605733D-01 / 17,19, 1, -.172905D-01 / 17,19, 2, 0.507600D-01 / 17,19, 3, -.129421D-01 / 17,19, 4, -.154792D+00 / 17,19, 5, -.394705D-02 / 18,19, 1, -.592583D+00 / 18,19, 2, -.257332D+00 / 18,19, 3, -.111946D+00 / 18,19, 4, -.531215D-02 / 18,19, 5, -.178351D-01 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 1.74084 0.00000 1.00534 0.00000 -0.88981 0.73550 Q( 2) -2.15115 0.00000 -2.10520 -0.00000 -0.25650 -0.04595 Q( 3) 1.07123 -0.00000 0.63205 0.00000 0.83891 0.43917 Q( 4) 0.74075 -0.00000 1.98601 0.00000 0.19972 -1.24527 Q( 5) 2.00498 0.00000 1.08731 0.00000 0.05651 0.91767 Q( 6) -7.44765 -0.00000 -3.64090 -0.00000 1.07114 -3.80675 Q( 7) -0.70130 -0.00000 1.74731 0.00000 0.03910 -2.44861 Q( 8) -10.77378 -0.00000 -6.08730 -0.00000 3.46112 -4.68648 Q( 9) -9.96084 0.00000 -9.31280 -0.00000 -2.80794 -0.64804 Q( 10) -5.88029 0.00000 2.18601 0.00000 -2.95239 -8.06630 Q( 11) -7.99186 -0.00000 -4.12875 -0.00000 1.11860 -3.86311 Q( 12) -1.96411 0.00000 0.00211 0.00000 -8.00094 -1.96622 Q( 13) 3.70737 0.00000 -4.89404 -0.00000 -1.88109 8.60141 Q( 14) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Q( 15) 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Q( 16) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 Q( 17) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Q( 18) -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(z) C(x) Q( 1) 0.00028 0.00026 0.00013 Q( 2) 0.00050 0.00007 0.00013 Q( 3) 0.00039 0.00021 0.00014 Q( 4) 0.00047 -0.00000 0.00004 Q( 5) 0.00008 0.00043 0.00020 Q( 6) 0.00026 0.00021 0.00022 Q( 7) 0.00006 0.00046 0.00036 Q( 8) 0.00014 -0.00019 0.00017 Q( 9) 0.00044 0.00020 0.00015 Q( 10) 0.00001 0.00028 -0.00011 Q( 11) 0.00039 -0.00028 0.00070 Q( 12) 0.00001 -0.00055 -0.00018 Q( 13) -0.00047 -0.00045 0.00116 Q( 14) 0.00033 0.00124 -0.00004 Q( 15) 0.00049 0.00076 -0.00007 Q( 16) 0.00084 0.00098 -0.00005 Q( 17) 0.00080 0.00112 -0.00004 Q( 18) 0.00070 0.00077 0.00005 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(z) C(x) Q( 1) 8.35067 7.84793 3.78685 Q( 2) 15.10681 2.24463 3.99057 Q( 3) 11.67334 6.35375 4.19651 Q( 4) 14.20643 -0.12978 1.26351 Q( 5) 2.52771 12.82266 6.11507 Q( 6) 7.74327 6.32259 6.48686 Q( 7) 1.92048 13.71842 10.85658 Q( 8) 4.19374 -5.75078 5.13709 Q( 9) 13.19806 5.91071 4.54452 Q( 10) 0.20497 8.24871 -3.28295 Q( 11) 11.81996 -8.31086 20.92475 Q( 12) 0.15525 -16.38486 -5.33364 Q( 13) -13.94937 -13.36027 34.92414 Q( 14) 9.91872 37.18779 -1.12115 Q( 15) 14.67299 22.66894 -2.22394 Q( 16) 25.28479 29.26842 -1.53175 Q( 17) 24.07554 33.46243 -1.24259 Q( 18) 20.84326 22.98698 1.55465 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4621881809D-06 -0.1385605308D-01 TauP bbaa -0.4938821096D-06 -0.1480621316D-01 TauP bbbb -0.4919897214D-06 -0.1474948079D-01 TauP ccaa -0.9655927901D-07 -0.2894774360D-02 TauP ccbb -0.1133581136D-06 -0.3398390750D-02 TauP cccc -0.5264210024D-07 -0.1578170463D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.8649999654 | [2B-A-C]/[A-C] Delta : 0.9324999827 | [B-C]/[A-C] Sigma : -28.6296806593 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1192722378D-06 0.3575691734D-02 DELTA K : 0.7575512509D-07 0.2271081516D-02 DELTA JK : -0.1818668378D-06 -0.5452230634D-02 delta J : -0.1862596285D-08 -0.5583923184D-04 delta K : 0.5986058750D-07 0.1794575267D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.342568194 0.342568310 10269.93957 b 0.330804535 0.330804410 9917.26673 c 0.168291805 0.168291813 5045.26164 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1203218102D-06 0.3607157123D-02 DJK -0.1881642722D-06 -0.5641022968D-02 DK 0.8100298711D-07 0.2428408461D-02 dJ -0.1862596285D-08 -0.5583923184D-04 R5 0.1186290177D-09 0.3556408481D-05 R6 0.5247862023D-09 0.1573269455D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1203176666D-06 0.3607032902D-02 D JK : -0.1881394108D-06 -0.5640277642D-02 D K : 0.8098226927D-07 0.2427787356D-02 d 1 : 0.1862596285D-08 0.5583923184D-04 d 2 : 0.5227144184D-09 0.1567058403D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.342568194 0.342568192 10269.93604 b 0.330804535 0.330804532 9917.27038 c 0.168291805 0.168291808 5045.26149 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1155470452D-06 0.3464013270D-02 DJK -0.1828144509D-06 -0.5480639361D-02 DK 0.8042793078D-07 0.2411168706D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1203218102D-06 0.3607157123D-02 DJK -0.1881642722D-06 -0.5641022968D-02 DK 0.8100298711D-07 0.2428408461D-02 dJ -0.1862596285D-08 -0.5583923184D-04 R5 0.1186290177D-09 0.3556408481D-05 R6 0.5247862023D-09 0.1573269455D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.3425682 A00= 0.3397004 A0= 0.3397004 Be= 0.3308045 B00= 0.3280508 B0= 0.3280508 Ce= 0.1682918 C00= 0.1668067 C0= 0.1668067 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 10269.936 A00= 10183.963 A0= 10183.963 Be= 9917.270 B00= 9834.717 B0= 9834.717 Ce= 5045.261 C00= 5000.739 C0= 5000.739 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.4347808485D-13 0.1303440193D-02 Phi aab 0.6647725879D-13 0.1992938081D-02 Phi aac -0.8052187261D-13 -0.2413985011D-02 Phi abb 0.7353339090D-13 0.2204475600D-02 Phi abc 0.1154073694D-13 0.3459825893D-03 Phi acc -0.1639939161D-13 -0.4916413921D-03 Phi bbb 0.5305752325D-13 0.1590624531D-02 Phi bbc -0.7596936020D-14 -0.2277504123D-03 Phi bcc 0.1489368286D-13 0.4465013793D-03 Phi ccc -0.8175954086D-16 -0.2451089372D-05 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.8649999654 | [2B-A-C]/[A-C] Delta : 0.9324999827 | [B-C]/[A-C] Sigma : -28.6296806593 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.4826780405D-13 0.1447032362D-02 Phi K : -0.2438921379D-12 -0.7311702351D-02 Phi JK : -0.2674232444D-12 -0.8017147175D-02 Phi KJ : 0.4629658187D-12 0.1387936608D-01 phi j : -0.2394859601D-14 -0.7179608464D-04 phi k : 0.4531995521D-12 0.1358658077D-01 phi jk : 0.3792325460D-13 0.1136910571D-02 rho : -0.2071783809D-11 mu : -0.3076505399D-15 nu : 0.5697373185D-16 lambda : 0.5334158212D-15 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.4713529292D-13 0.1413080532D-02 H K : -0.1072951280D-12 -0.3216627015D-02 H JK : -0.2020866019D-12 -0.6058403912D-02 H KJ : 0.2621646774D-12 0.7859499305D-02 h 1 : -0.2522658737D-14 -0.7562740634D-04 h 2 : 0.5662555642D-15 0.1697591474D-04 h 3 : 0.1277991354D-15 0.3831321694D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.016484 0.016484 0.073854 2 0.018496 0.018496 0.092977 3 0.018534 0.018534 0.093362 4 0.038885 0.038929 0.410959 5 0.041181 0.041252 0.460918 6 0.043490 0.043600 0.514071 7 0.045817 0.045979 0.570537 8 0.047190 0.047390 0.605247 9 0.051259 0.051614 0.714118 10 0.053054 0.053500 0.765026 11 0.056172 0.056814 0.857595 12 0.060679 0.061699 1.000722 13 0.062501 0.063711 1.061734 14 0.066549 0.068262 1.203692 15 0.070376 0.072682 1.346128 16 0.086139 0.092259 2.016678 17 0.088628 0.095574 2.134885 18 0.112517 0.130929 3.440885 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.006888 -0.010930 2 -0.007904 -0.007312 3 0.002873 0.002480 4 0.000660 0.000663 5 0.013037 0.013456 6 -0.021716 -0.020610 7 -0.004722 -0.005095 8 -0.041838 -0.041556 9 -0.045679 -0.046622 10 -0.031226 -0.031836 11 -0.046708 -0.048388 12 -0.007324 -0.007112 13 0.013468 0.013828 14 0.000000 0.000000 15 0.000000 0.000000 16 0.000000 0.000000 17 0.000000 0.000000 18 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.030592 0.031346 Y(1) (Angs) 0.026781 0.026845 Z(1) (Angs) 0.030181 0.030303 X(2) (Angs) 0.027027 0.028128 Y(2) (Angs) 0.028740 0.028920 Z(2) (Angs) 0.025680 0.025802 X(3) (Angs) 0.031184 0.033290 Y(3) (Angs) 0.025865 0.025977 Z(3) (Angs) 0.027468 0.027603 X(4) (Angs) 0.031190 0.032145 Y(4) (Angs) 0.028354 0.028454 Z(4) (Angs) 0.028488 0.028590 X(5) (Angs) 0.026031 0.026945 Y(5) (Angs) 0.029787 0.030008 Z(5) (Angs) 0.023954 0.024021 X(6) (Angs) 0.136254 0.139534 Y(6) (Angs) 0.104829 0.105192 Z(6) (Angs) 0.087898 0.088070 X(7) (Angs) 0.161152 0.171973 Y(7) (Angs) 0.096358 0.096618 Z(7) (Angs) 0.090552 0.090741 X(8) (Angs) 0.132401 0.134925 Y(8) (Angs) 0.112190 0.112523 Z(8) (Angs) 0.075716 0.075772 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -0.000000 -0.000000 -0.000000 Y(1) (Angs) 0.033906 0.033449 0.033346 Z(1) (Angs) 1.102378 1.107317 1.107358 X(2) (Angs) 0.000000 0.000000 0.000000 Y(2) (Angs) -1.101491 -1.105993 -1.105971 Z(2) (Angs) 0.428622 0.431774 0.431931 X(3) (Angs) 0.000000 0.000000 0.000000 Y(3) (Angs) -0.667129 -0.671213 -0.671413 Z(3) (Angs) -0.855110 -0.860624 -0.860921 X(4) (Angs) -0.000000 -0.000000 -0.000000 Y(4) (Angs) 0.679226 0.683330 0.683425 Z(4) (Angs) -0.891550 -0.894620 -0.894526 X(5) (Angs) -0.000000 -0.000000 -0.000000 Y(5) (Angs) 1.159443 1.164524 1.164612 Z(5) (Angs) 0.335028 0.335710 0.335624 X(6) (Angs) -0.000000 -0.000000 -0.000000 Y(6) (Angs) 1.250801 1.257865 1.257859 Z(6) (Angs) -1.806431 -1.811942 -1.811513 X(7) (Angs) 0.000000 0.000000 0.000000 Y(7) (Angs) -1.330332 -1.332748 -1.331442 Z(7) (Angs) -1.613614 -1.616360 -1.615065 X(8) (Angs) -0.000000 -0.000000 -0.000000 Y(8) (Angs) 0.052512 0.053127 0.053174 Z(8) (Angs) 2.180532 2.189879 2.189668 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 N 1.320255 0.000000 3 N 2.079233 1.355227 0.000000 4 C 2.095755 2.216711 1.346848 0.000000 5 N 1.362226 2.262870 2.180090 1.317232 0.000000 6 H 3.153094 3.244802 2.140903 1.078751 2.143406 7 H 3.039368 2.055018 1.007555 2.135346 3.161675 8 H 1.078314 2.097834 3.119777 3.135356 2.152018 6 7 8 6 H 0.000000 7 H 2.588325 0.000000 8 H 4.163144 4.038292 0.000000 Interatomic angles: C1-N2-N3=101.9916 N2-C1-C4= 77.2485 C1-N3-C4= 71.8464 N2-N3-C4=110.2441 N2-C1-N5=115.0299 N3-C1-N5= 75.4192 N2-N3-N5= 75.6067 C1-N5-C4=102.9039 N2-C4-N5= 74.8286 N3-C4-N5=109.8305 C1-N3-H6= 96.6781 N2-N3-H6=135.0757 C1-C4-H6=165.9386 N2-C4-H6=158.5474 N3-C4-H6=123.5456 C1-N5-H6=126.7276 N2-N5-H6= 94.8133 N3-H6-N5= 61.1751 N5-C4-H6=126.6239 C1-N2-H7=127.0789 C1-N3-H7=158.5389 N2-N3-H7=120.1413 C1-C4-H7= 91.8303 N2-H7-C4= 63.8423 C4-N3-H7=129.6147 N5-N2-H7= 94.0231 N5-N3-H7=164.2521 N5-C4-H7=131.1449 N2-H7-H6= 87.8786 H6-N3-H7=104.783 H6-C4-H7=102.2311 N5-H6-H7= 83.285 N2-C1-H8=121.674 N3-C1-H8=161.2847 N3-N2-H8=127.933 C4-C1-H8=161.0776 C4-N2-H8= 93.1788 N5-C1-H8=123.2961 N2-H8-N5= 64.3286 N3-N5-H8= 92.1317 C4-N5-H8=127.6639 H6-N5-H8=151.4876 H7-N2-H8=153.0202 Dihedral angles: C4-N3-N2-C1= 0. N5-C1-N2-N3= 0. C4-N5-C1-N2= 0. N3-C4-N5-C1= 0. N5-C4-N3-N2= 0. H6-N3-N2-C1= 0. H6-C4-C1-N2= 180. H6-C4-N3-C1= 180. H6-C4-N3-N2= 180. H6-N5-C1-N2= 0. H6-N3-C1-N5= 0. N5-H6-N3-N2= 0. H6-C4-N5-C1= 180. H6-C4-N5-N2= 180. H6-C4-N5-N3= 180. H7-N3-N2-C1= 180. H7-N2-C1-C4= 0. H7-N3-C4-C1= 180. H7-N3-C4-N2= 180. H7-N2-C1-N5= 0. H7-N3-C1-N5= 180. H7-N3-N5-N2= 180. H7-C4-N5-C1= 0. N5-C4-H7-N2= 0. H7-N3-C4-N5= 180. H6-H7-N2-C1= 0. H6-C4-H7-N2= 180. H7-N3-C4-H6= 0. H7-H6-N5-C1= 0. H7-N2-N5-H6= 0. H7-N3-H6-N5= 180. H7-C4-H6-N5= 180. H8-C1-N2-N3= 180. H8-C1-C4-N2= 180. H8-C1-N3-C4= 180. H8-N2-N3-C4= 0. H8-C1-N5-N2= 180. H8-C1-N5-N3= 180. N5-H8-N2-N3= 0. H8-C1-N5-C4= 180. C4-N5-H8-N2= 0. H8-N5-C4-N3= 0. H8-C1-N3-H6= 180. H8-N2-N3-H6= 0. H8-C1-C4-H6= 0. H8-N2-C4-H6= 180. H8-C1-N5-H6= 180. H6-N5-H8-N2= 0. H8-N5-H6-N3= 0. H8-N5-C4-H6= 180. H8-C1-N2-H7= 180. H8-C1-N3-H7= 0. H8-N2-N3-H7= 180. H8-C1-C4-H7= 180. H8-N2-H7-C4= 0. H7-N2-H8-N5= 0. H8-N5-N3-H7= 180. H8-N5-C4-H7= 0. H8-N2-H7-H6= 0. H8-N5-H6-H7= 0. Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 N 1.324645 0.000000 3 N 2.090296 1.363571 0.000000 4 C 2.104779 2.227330 1.354970 0.000000 5 N 1.369200 2.272548 2.191151 1.321082 0.000000 6 H 3.165638 3.259154 2.150895 1.082391 2.149679 7 H 3.047115 2.060648 1.004374 2.141374 3.169692 8 H 1.082741 2.105824 3.135321 3.148220 2.161747 6 7 8 6 H 0.000000 7 H 2.597986 0.000000 8 H 4.179230 4.050692 0.000000 Interatomic angles: C1-N2-N3=102.0689 N2-C1-C4= 77.3223 C1-N3-C4= 71.7367 N2-N3-C4=110.0313 N2-C1-N5=115.0361 N3-C1-N5= 75.3996 N2-N3-N5= 75.5017 C1-N5-C4=102.9404 N2-C4-N5= 74.8121 N3-C4-N5=109.9233 C1-N3-H6= 96.5491 N2-N3-H6=134.8437 C1-C4-H6=165.9252 N2-C4-H6=158.6085 N3-C4-H6=123.4973 C1-N5-H6=126.79 N2-N5-H6= 94.9113 N3-H6-N5= 61.2613 N5-C4-H6=126.5794 C1-N2-H7=126.9802 C1-N3-H7=158.5036 N2-N3-H7=120.209 C1-C4-H7= 91.7122 N2-H7-C4= 63.9854 C4-N3-H7=129.7597 N5-N2-H7= 93.895 N5-N3-H7=164.2893 N5-C4-H7=131.0579 N2-H7-H6= 87.9998 H6-N3-H7=104.9473 H6-C4-H7=102.3626 N5-H6-H7= 83.194 N2-C1-H8=121.7039 N3-C1-H8=161.3404 N3-N2-H8=128.0095 C4-C1-H8=160.9738 C4-N2-H8= 93.152 N5-C1-H8=123.26 N2-H8-N5= 64.3355 N3-N5-H8= 92.1533 C4-N5-H8=127.7004 H6-N5-H8=151.55 H7-N2-H8=152.9208 Dihedral angles: C4-N3-N2-C1= 0. N5-C1-N2-N3= 0. C4-N5-C1-N2= 0. N3-C4-N5-C1= 0. N5-C4-N3-N2= 0. H6-N3-N2-C1= 0. H6-C4-C1-N2= 180. H6-C4-N3-C1= 180. H6-C4-N3-N2= 180. H6-N5-C1-N2= 0. H6-N5-C1-N3= 0. N5-H6-N3-N2= 0. H6-C4-N5-C1= 180. H6-C4-N5-N2= 180. H6-C4-N5-N3= 180. H7-N3-N2-C1= 180. H7-N2-C1-C4= 0. H7-N3-C4-C1= 180. H7-N3-C4-N2= 180. H7-N2-C1-N5= 0. H7-N3-C1-N5= 180. H7-N3-N5-N2= 180. H7-C4-N5-C1= 0. N5-C4-H7-N2= 0. H7-N3-C4-N5= 180. H6-H7-N2-C1= 0. H6-C4-H7-N2= 180. H7-N3-C4-H6= 0. H7-H6-N5-C1= 0. H7-N2-N5-H6= 0. H7-N3-H6-N5= 180. H7-C4-H6-N5= 180. H8-C1-N2-N3= 180. H8-C1-C4-N2= 180. H8-C1-N3-C4= 180. H8-N2-N3-C4= 0. H8-C1-N5-N2= 180. H8-C1-N5-N3= 180. N5-H8-N2-N3= 0. H8-C1-N5-C4= 180. C4-N5-H8-N2= 0. H8-N5-C4-N3= 0. H8-C1-N3-H6= 180. H8-N2-N3-H6= 0. H8-C1-C4-H6= 0. H8-N2-C4-H6= 180. H8-C1-N5-H6= 180. H6-N5-H8-N2= 0. H8-N5-H6-N3= 0. H8-N5-C4-H6= 180. H8-C1-N2-H7= 180. H8-C1-N3-H7= 0. H8-N2-N3-H7= 180. H8-C1-C4-H7= 180. H8-N2-H7-C4= 0. H7-N2-H8-N5= 0. H8-N5-N3-H7= 180. H8-N5-C4-H7= 0. H8-N2-H7-H6= 0. H8-N5-H6-H7= 0. Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 N 1.324479 0.000000 3 N 2.090648 1.363930 0.000000 4 C 2.104791 2.227426 1.355255 0.000000 5 N 1.369429 2.272624 2.191508 1.320913 0.000000 6 H 3.165319 3.258947 2.150748 1.082054 2.149161 7 H 3.045363 2.059376 1.002183 2.139828 3.167882 8 H 1.082492 2.105530 3.135462 3.147931 2.161660 6 7 8 6 H 0.000000 7 H 2.596743 0.000000 8 H 4.178603 4.048846 0.000000 Interatomic angles: C1-N2-N3=102.0823 N2-C1-C4= 77.3294 C1-N3-C4= 71.7205 N2-N3-C4=109.9996 N2-C1-N5=115.0378 N3-C1-N5= 75.3991 N2-N3-N5= 75.4863 C1-N5-C4=102.9378 N2-C4-N5= 74.8144 N3-C4-N5=109.9426 C1-N3-H6= 96.5301 N2-N3-H6=134.8091 C1-C4-H6=165.9258 N2-C4-H6=158.6136 N3-C4-H6=123.4854 C1-N5-H6=126.788 N2-N5-H6= 94.9154 N3-H6-N5= 61.2829 N5-C4-H6=126.572 C1-N2-H7=126.9466 C1-N3-H7=158.5078 N2-N3-H7=120.2288 C1-C4-H7= 91.6873 N2-H7-C4= 64.0367 C4-N3-H7=129.7716 N5-N2-H7= 93.8569 N5-N3-H7=164.285 N5-C4-H7=131.0411 N2-H7-H6= 88.053 H6-N3-H7=104.9621 H6-C4-H7=102.3869 N5-H6-H7= 83.1746 N2-C1-H8=121.7105 N3-C1-H8=161.3492 N3-N2-H8=128.0183 C4-C1-H8=160.9601 C4-N2-H8= 93.1461 N5-C1-H8=123.2517 N2-H8-N5= 64.3443 N3-N5-H8= 92.1511 C4-N5-H8=127.6952 H6-N5-H8=151.5454 H7-N2-H8=152.8827 Dihedral angles: C4-N3-N2-C1= 0. N5-C1-N2-N3= 0. C4-N5-C1-N2= 0. N3-C4-N5-C1= 0. N5-C4-N3-N2= 0. H6-N3-N2-C1= 0. H6-C4-C1-N2= 180. H6-C4-N3-C1= 180. H6-C4-N3-N2= 180. H6-N5-C1-N2= 0. H6-N5-C1-N3= 0. N5-H6-N3-N2= 0. H6-C4-N5-C1= 180. H6-C4-N5-N2= 180. H6-C4-N5-N3= 180. H7-N3-N2-C1= 180. H7-N2-C1-C4= 0. H7-N3-C4-C1= 180. H7-N3-C4-N2= 180. H7-N2-C1-N5= 0. H7-N3-C1-N5= 180. H7-N3-N5-N2= 180. H7-C4-N5-C1= 0. N5-C4-H7-N2= 0. H7-N3-C4-N5= 180. H6-H7-N2-C1= 0. H6-C4-H7-N2= 180. H7-N3-C4-H6= 0. H7-H6-N5-C1= 0. H7-N2-N5-H6= 0. H7-N3-H6-N5= 180. H7-C4-H6-N5= 180. H8-C1-N2-N3= 180. H8-C1-C4-N2= 180. H8-C1-N3-C4= 180. H8-N2-N3-C4= 0. H8-C1-N5-N2= 180. H8-C1-N5-N3= 180. N5-H8-N2-N3= 0. H8-C1-N5-C4= 180. C4-N5-H8-N2= 0. H8-N5-C4-N3= 0. H8-C1-N3-H6= 180. H8-N2-N3-H6= 0. H8-C1-C4-H6= 0. H8-N2-C4-H6= 180. H8-C1-N5-H6= 180. H6-N5-H8-N2= 0. H8-N5-H6-N3= 0. H8-N5-C4-H6= 180. H8-C1-N2-H7= 180. H8-C1-N3-H7= 0. H8-N2-N3-H7= 180. H8-C1-C4-H7= 180. H8-N2-H7-C4= 0. H7-N2-H8-N5= 0. H8-N5-N3-H7= 180. H8-N5-C4-H7= 0. H8-N2-H7-H6= 0. H8-N5-H6-H7= 0. ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= -0.8021 Z= -2.7613 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0000 Y= -0.7707 Z= -2.6903 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.0007 Y= -0.7644 Z= -2.6822 ================================================== Magnetic-Field Properties Data Sources ================================================== Available properties: --------------------- - Nuclear quadrupole tensors ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- Baa, Bbb, Bcc : eigenvalues V(a), V(b), V(c): eigenvectors ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.8478 4.072 1.453 1.358 -0.0000 0.0252 0.9997 2 N(14) Bbb -0.1617 0.777 0.277 0.259 1.0000 0.0000 0.0000 Bcc 1.0095 -4.848 -1.730 -1.617 -0.0000 0.9997 -0.0252 Baa -0.5076 2.438 0.870 0.813 -0.0000 -0.3665 0.9304 3 N(14) Bbb -0.1615 0.776 0.277 0.259 -0.0000 0.9304 0.3665 Bcc 0.6692 -3.214 -1.147 -1.072 1.0000 0.0000 0.0000 Baa -0.4827 2.318 0.827 0.773 1.0000 0.0000 0.0000 5 N(14) Bbb -0.4154 1.995 0.712 0.666 0.0000 -0.3014 0.9535 Bcc 0.8981 -4.313 -1.539 -1.439 -0.0000 0.9535 0.3014 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.8498 4.081 1.456 1.361 0.0000 0.0237 0.9997 2 N(14) Bbb -0.1561 0.750 0.268 0.250 1.0000 -0.0000 -0.0000 Bcc 1.0059 -4.831 -1.724 -1.612 0.0000 0.9997 -0.0237 Baa -0.5091 2.445 0.873 0.816 0.0000 -0.3777 0.9259 3 N(14) Bbb -0.1569 0.754 0.269 0.251 -0.0000 0.9259 0.3777 Bcc 0.6660 -3.199 -1.141 -1.067 1.0000 0.0000 -0.0000 Baa -0.4795 2.303 0.822 0.768 1.0000 -0.0000 0.0000 5 N(14) Bbb -0.4148 1.992 0.711 0.665 -0.0000 -0.3042 0.9526 Bcc 0.8943 -4.295 -1.533 -1.433 0.0000 0.9526 0.3042 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.8494 4.079 1.456 1.361 0.0000 0.0238 0.9997 2 N(14) Bbb -0.1569 0.754 0.269 0.251 1.0000 -0.0000 -0.0000 Bcc 1.0063 -4.833 -1.724 -1.612 0.0000 0.9997 -0.0238 Baa -0.5097 2.448 0.873 0.816 0.0000 -0.3807 0.9247 3 N(14) Bbb -0.1550 0.745 0.266 0.248 -0.0000 0.9247 0.3807 Bcc 0.6647 -3.192 -1.139 -1.065 1.0000 0.0000 -0.0000 Baa -0.4805 2.308 0.823 0.770 1.0000 -0.0000 0.0000 5 N(14) Bbb -0.4143 1.990 0.710 0.664 -0.0000 -0.3047 0.9524 Bcc 0.8948 -4.298 -1.533 -1.433 0.0000 0.9524 0.3047 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 4 15 16 -6.117 -17.680 6.672 6 16 16 -13.527 -31.008 1.459 2 Active Fermi resonances over 2 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 13.43760 -37.568 1 Active 2-2 Darling-Dennison resonances over 1 (1-1) I J Freq. Diff. Darl. Denn. 10 11 62.98731 12.799 1 Active 1-1 Darling-Dennison resonances over 1 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.426212D-05 0.000000D+00 3 0.719747D-04 0.201066D-05 0.000000D+00 4 0.702193D-01 0.393271D-01 0.918434D-01 0.000000D+00 5 0.196464D+00 0.560727D-03 0.739663D-01 0.230598D-01 0.000000D+00 6 0.303078D-01 0.135707D+00 0.286421D-01 0.172341D-03 0.247171D-01 7 0.228534D-01 0.308592D-01 0.529603D-01 0.775661D-01 0.119306D-01 8 0.464978D-01 0.175931D+00 0.238316D-01 0.000000D+00 0.719973D-02 9 0.214351D-02 0.335593D-01 0.528349D-01 0.260486D-01 0.871640D-02 10 0.108316D+00 0.327684D-01 0.186255D-01 0.101036D-01 0.360288D-02 11 0.279568D-02 0.278206D-02 0.119737D+00 0.278021D-01 0.573676D-01 12 0.806485D-02 0.349762D-01 0.231169D-05 0.203772D-01 0.669664D-02 13 0.326614D-01 0.150777D-03 0.339218D-01 0.537317D-02 0.242250D-02 14 0.808634D-03 0.114216D+01 0.637532D-01 0.210970D+00 0.468183D-02 15 0.177527D-02 0.736915D-01 0.114978D+01 0.202768D+00 0.224283D+00 16 0.507493D-01 0.973055D-01 0.269893D-01 0.163345D+00 0.860687D-02 17 0.287969D+00 0.431694D-02 0.149118D+00 0.471889D-01 0.739723D-01 18 0.188536D+01 0.426217D-02 0.686049D-02 0.223818D+00 0.615371D+00 6 7 8 9 10 6 0.000000D+00 7 0.196652D-01 0.000000D+00 8 0.981460D-02 0.110608D-02 0.000000D+00 9 0.292317D-02 0.362824D-01 0.186787D-02 0.000000D+00 10 0.214830D-01 0.552810D-02 0.287533D-03 0.135288D-01 0.000000D+00 11 0.898159D-02 0.148293D-01 0.915750D-03 0.639106D-02 0.706150D-01 12 0.877201D-02 0.691552D-01 0.170116D-02 0.692450D-01 0.510301D-01 13 0.600079D-01 0.331988D-01 0.536937D-01 0.348895D-01 0.401786D-01 14 0.240666D+00 0.116045D+00 0.137886D+00 0.261816D-01 0.567915D-02 15 0.158382D+00 0.398100D-01 0.787822D-01 0.188123D-01 0.195568D-01 16 0.942303D-01 0.481491D+00 0.464247D-01 0.187794D+00 0.130799D+00 17 0.779173D-01 0.930912D-01 0.141666D+00 0.122071D+00 0.243432D+00 18 0.104280D+00 0.428316D-01 0.441826D-01 0.613864D-02 0.302484D-01 11 12 13 14 15 11 0.000000D+00 12 0.233745D-01 0.000000D+00 13 0.350513D-02 0.664253D-01 0.000000D+00 14 0.539923D-02 0.300787D-01 0.110323D-01 0.000000D+00 15 0.615238D-01 0.686224D-02 0.219347D-01 0.000000D+00 0.000000D+00 16 0.163590D+00 0.158248D+00 0.557370D-01 0.000000D+00 0.000000D+00 17 0.297906D+00 0.202371D-01 0.240674D+00 0.000000D+00 0.000000D+00 18 0.963850D-01 0.267897D-01 0.938539D-02 0.000000D+00 0.000000D+00 16 17 18 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.148631D+03 2 -0.968439D-01 -0.100418D+03 3 0.557039D+00 -0.838499D+02 -0.100718D+03 4 0.182171D+02 0.256828D+02 0.172370D+02 -0.694179D+01 5 0.634660D+02 0.328721D+01 0.202898D+02 -0.133072D+02 -0.127370D+02 6 0.666364D+01 0.254240D+02 0.211747D+02 -0.259562D+02 -0.789218D+01 7 0.720524D+01 0.112997D+02 0.522520D+01 -0.135298D+02 -0.455643D+01 8 0.121098D+02 0.261131D+02 0.200337D+02 -0.146842D+02 -0.106071D+02 9 0.398834D+00 0.120712D+02 0.581637D+01 -0.349095D+01 -0.314462D+01 10 0.330125D+02 0.393634D+01 0.578211D+01 -0.520735D+01 -0.293354D+02 11 -0.105063D+00 0.735939D+01 0.232695D+02 -0.434745D+01 -0.512709D+01 12 0.176370D+01 0.796080D+01 0.116092D+01 -0.294503D+01 -0.270110D+01 13 0.107763D+02 0.101893D+01 0.728881D+01 -0.279438D+01 -0.581957D+01 14 -0.678345D+00 0.155920D+03 0.180929D+02 -0.687178D+01 -0.131165D+01 15 -0.119776D+01 0.182561D+02 0.163855D+03 -0.513761D+01 -0.730020D+01 16 0.103956D+02 0.174645D+02 0.260792D+01 0.542469D+00 -0.492590D-01 17 0.580452D+02 0.408770D+01 0.208917D+02 -0.163535D+01 -0.439274D+01 18 0.370568D+03 -0.392475D+00 0.392338D+00 -0.476846D+01 -0.353926D+02 6 7 8 9 10 6 -0.822628D+01 7 -0.106824D+02 -0.389749D+01 8 -0.169094D+02 -0.849599D+01 -0.355099D+01 9 -0.333995D+01 -0.142387D+02 -0.411871D+01 -0.570621D+01 10 -0.398332D+01 -0.411474D+01 -0.672750D+01 -0.631863D+01 -0.605474D+01 11 -0.419208D+01 -0.874937D+01 -0.547397D+01 -0.120789D+02 -0.392899D+01 12 -0.254706D+01 -0.388693D+01 -0.289827D+01 -0.384640D+01 -0.226447D+01 13 -0.312122D+01 -0.354647D+01 -0.259474D+01 -0.320201D+01 -0.417562D+01 14 -0.841016D+01 -0.378759D+01 -0.809786D+01 -0.510341D+01 -0.255484D+01 15 -0.907692D+01 -0.804423D+00 -0.671904D+01 -0.468971D+00 -0.412322D+01 16 0.976008D+00 -0.964141D+00 -0.192053D+00 -0.108817D+00 -0.801427D+00 17 0.225669D+01 -0.161769D+01 -0.189411D+01 -0.110276D+01 -0.381470D+01 18 0.555317D+01 -0.403236D+01 -0.449711D+01 -0.445281D+00 -0.242865D+02 11 12 13 14 15 11 -0.761753D+01 12 -0.543056D+01 -0.637090D+00 13 -0.239332D+01 -0.893886D+00 -0.565496D+00 14 -0.381895D+00 -0.242694D+01 -0.498928D+00 -0.463291D+02 15 -0.619942D+01 0.207967D+00 -0.247027D+01 -0.371904D+01 -0.507831D+02 16 -0.118089D+01 -0.472240D+00 0.133500D-01 -0.207741D+02 -0.470455D+00 17 -0.240606D+01 -0.284919D+00 -0.149455D+01 -0.128228D+01 -0.258846D+02 18 0.813636D+03 -0.354106D+01 -0.805386D+01 0.190392D+00 0.506509D+00 16 17 18 16 -0.590822D+00 17 -0.386377D+01 -0.545812D+01 18 -0.222428D+02 -0.110566D+03 -0.385886D+03 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.791578D+02 2 0.299055D-01 0.556517D+02 3 0.152979D+00 0.465036D+02 0.557320D+02 4 -0.220314D+02 -0.198582D+02 -0.143480D+02 0.189465D+01 5 -0.681531D+02 -0.269989D+01 -0.166850D+02 0.299779D+01 0.510437D+01 6 -0.948945D+01 -0.245797D+02 -0.212503D+02 0.107046D+02 0.237869D+01 7 -0.826977D+01 -0.152063D+02 -0.865136D+01 0.636506D+01 0.240459D+01 8 -0.152765D+02 -0.335745D+02 -0.234887D+02 0.758866D+01 0.638500D+01 9 -0.105720D+01 -0.172376D+02 -0.887504D+01 0.243084D+01 0.119079D+01 10 -0.405584D+02 -0.557271D+01 -0.935388D+01 0.331682D+01 0.185610D+02 11 -0.171760D+01 -0.102219D+02 -0.286534D+02 0.236723D+01 0.253115D+01 12 -0.367322D+01 -0.885015D+01 -0.198200D+01 0.143885D+00 -0.790369D+00 13 -0.124898D+02 -0.169957D+01 -0.914057D+01 -0.602378D+00 0.359653D+01 14 -0.289355D+00 -0.170926D+03 -0.199877D+02 0.285558D+01 -0.226134D+00 15 -0.142423D+00 -0.200083D+02 -0.178666D+03 0.175726D+01 0.322121D+01 16 -0.106915D+02 -0.198790D+02 -0.312883D+01 -0.239616D+01 -0.204724D+00 17 -0.608322D+02 -0.453811D+01 -0.231258D+02 -0.738460D+00 0.234616D+01 18 -0.390179D+03 -0.632092D+00 -0.229966D+01 0.736778D+01 0.281541D+02 6 7 8 9 10 6 0.352180D+01 7 0.563974D+01 0.814492D+00 8 0.949400D+01 0.381253D+01 0.207650D+01 9 0.316429D+01 0.652225D+01 0.292672D+01 0.249646D+01 10 0.314628D+01 0.321622D+01 0.447955D+01 0.289206D+01 0.346970D+01 11 0.283801D+01 0.404604D+01 0.406557D+01 0.596856D+01 0.187977D+01 12 0.694429D+00 0.974976D+00 0.177751D+01 0.146488D+01 0.299028D+00 13 -0.201447D+00 0.106050D+01 0.158020D+01 0.680075D+00 0.237323D+01 14 0.588801D+01 0.141613D+01 0.818973D+01 0.376527D+01 0.807087D+00 15 0.375972D+01 0.103960D+01 0.539944D+01 0.923469D+00 0.183124D+01 16 -0.402277D+01 -0.294311D+01 -0.658680D+00 -0.267908D+01 -0.717428D+00 17 -0.111645D+01 -0.153858D+01 0.382178D+00 -0.992761D+00 0.110605D+01 18 0.280047D+01 0.394220D+01 0.734796D+01 0.536960D+00 0.211083D+02 11 12 13 14 15 11 0.438639D+01 12 0.199645D+01 -0.102795D+00 13 0.133443D+01 0.307169D+00 0.227723D+00 14 0.136527D+01 0.268964D+01 -0.790198D+00 0.437741D+02 15 0.859418D+01 -0.205596D+00 0.233931D+01 0.452195D+01 0.489851D+02 16 -0.122787D+01 -0.564364D+00 -0.598353D+00 0.200346D+02 0.147970D+01 17 -0.448687D+00 -0.602721D+00 0.986478D+00 0.272813D+01 0.256028D+02 18 0.000000D+00 0.452820D+00 0.666409D+01 0.327422D+01 0.625298D+01 16 17 18 16 0.653901D+00 17 0.306780D+01 0.460594D+01 18 0.178317D+02 0.105810D+03 0.187867D+03 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.694731D+02 2 -0.669342D-01 -0.447664D+02 3 0.710090D+00 -0.373464D+02 -0.449865D+02 4 -0.374412D+01 0.586385D+01 0.298083D+01 -0.504715D+01 5 -0.449060D+01 0.587880D+00 0.367875D+01 -0.102864D+02 -0.763267D+01 6 -0.279551D+01 0.979942D+00 -0.469692D-01 -0.152514D+02 -0.548877D+01 7 -0.104168D+01 -0.387580D+01 -0.337320D+01 -0.708721D+01 -0.213991D+01 8 -0.312025D+01 -0.728551D+01 -0.343123D+01 -0.709555D+01 -0.421491D+01 9 -0.656223D+00 -0.513282D+01 -0.300583D+01 -0.103406D+01 -0.194511D+01 10 -0.743764D+01 -0.160361D+01 -0.355315D+01 -0.188043D+01 -0.107708D+02 11 -0.181987D+01 -0.285969D+01 -0.526421D+01 -0.195242D+01 -0.253857D+01 12 -0.190145D+01 -0.854369D+00 -0.821076D+00 -0.278077D+01 -0.348477D+01 13 -0.168084D+01 -0.680486D+00 -0.181784D+01 -0.339138D+01 -0.222062D+01 14 -0.966891D+00 -0.138634D+02 -0.183107D+01 -0.380522D+01 -0.153310D+01 15 -0.133841D+01 -0.167849D+01 -0.136614D+02 -0.317758D+01 -0.385470D+01 16 -0.245079D+00 -0.231714D+01 -0.493919D+00 -0.169035D+01 -0.245376D+00 17 -0.249909D+01 -0.446091D+00 -0.208497D+01 -0.232662D+01 -0.197261D+01 18 -0.177257D+02 -0.102030D+01 -0.190046D+01 0.282314D+01 -0.662310D+01 6 7 8 9 10 6 -0.470449D+01 7 -0.502303D+01 -0.308300D+01 8 -0.740562D+01 -0.468235D+01 -0.147449D+01 9 -0.172737D+00 -0.768017D+01 -0.119012D+01 -0.320975D+01 10 -0.815565D+00 -0.892988D+00 -0.224766D+01 -0.341304D+01 -0.258504D+01 11 -0.134509D+01 -0.468850D+01 -0.140748D+01 -0.610398D+01 -0.197861D+01 12 -0.184386D+01 -0.284280D+01 -0.111906D+01 -0.231227D+01 -0.191442D+01 13 -0.326266D+01 -0.245278D+01 -0.960845D+00 -0.248705D+01 -0.176221D+01 14 -0.228149D+01 -0.225541D+01 0.229748D+00 -0.131196D+01 -0.174207D+01 15 -0.515881D+01 0.274983D+00 -0.124082D+01 0.473310D+00 -0.227243D+01 16 -0.295253D+01 -0.342576D+01 -0.804308D+00 -0.260010D+01 -0.138806D+01 17 0.121815D+01 -0.306319D+01 -0.137027D+01 -0.197345D+01 -0.246521D+01 18 0.845792D+01 -0.473300D-01 0.289504D+01 0.978176D-01 -0.314796D+01 11 12 13 14 15 11 -0.323114D+01 12 -0.341074D+01 -0.739886D+00 13 -0.105539D+01 -0.520291D+00 -0.337774D+00 14 0.988771D+00 0.292779D+00 -0.127809D+01 -0.255506D+01 15 0.245629D+01 0.923405D-02 -0.109020D+00 0.802908D+00 -0.179802D+01 16 -0.224517D+01 -0.878355D+00 -0.529266D+00 -0.739514D+00 0.100925D+01 17 -0.255684D+01 -0.867403D+00 -0.267393D+00 0.144585D+01 -0.281771D+00 18 0.813733D+03 -0.306145D+01 -0.138039D+01 0.346461D+01 0.675949D+01 16 17 18 16 0.630791D-01 17 -0.795974D+00 -0.852176D+00 18 -0.441110D+01 -0.475693D+01 -0.198019D+03 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.14542D+04 | 0.63996D+01 | 0.11049D+04 -- -- -- -- -- -- 1-2 | 6(1) | | 16(2) | 0.13532D+04 | -0.77520D+01 | 0.13734D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 15(1) 16(1) | 0.15111D+04 | -0.62509D+01 | 0.15289D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.61550D+04 | -0.18784D+02 | 0.61694D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |3(2)> has overlap of 67.9% with state 154 State |2(2)> has overlap of 67.9% with state 171 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 4(1) 1511.138 1509.162 6(1) 1353.204 1350.567 10(1) 1104.870 1104.753 11(1) 1454.209 1454.327 2(2) 6169.405 6182.315 3(2) 6154.984 6142.074 16(2) 1373.359 1375.996 16(1) 15(1) 1528.936 1530.912 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.21042 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -2.18831 ; Kcal/mol = -0.006 ; KJ/mol = -0.026 Anharmonic : cm-1 = -158.60374 ; Kcal/mol = -0.453 ; KJ/mol = -1.897 Total X0 : cm-1 = -161.00246 ; Kcal/mol = -0.460 ; KJ/mol = -1.926 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 13073.94638 ; Kcal/mol = 37.380 ; KJ/mol = 156.399 Anharmonic Pot.: cm-1 = -149.73746 ; Kcal/mol = -0.428 ; KJ/mol = -1.791 Watson+Coriolis: cm-1 = 0.89128 ; Kcal/mol = 0.003 ; KJ/mol = 0.011 Total Anharm : cm-1 = 12925.10021 ; Kcal/mol = 36.955 ; KJ/mol = 154.619 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(y) Ba(z) Ca(x) Equilibrium Geometry 0.342568 0.330804 0.168292 Ground State 13073.946 12925.100 0.339701 0.328051 0.166807 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(1) active 3651.966 3487.610 0.339422 0.327789 0.166680 2(1) active 3254.801 3129.469 0.339197 0.327976 0.166674 3(1) active 3248.083 3122.479 0.339311 0.327839 0.166667 4(1) active 1548.151 1509.162 0.339227 0.328055 0.166765 5(1) active 1461.844 1417.807 0.339616 0.327623 0.166603 6(1) active 1384.207 1350.567 0.339442 0.327840 0.166590 7(1) active 1313.926 1280.611 0.339636 0.327593 0.166445 8(1) active 1275.693 1250.519 0.339561 0.328243 0.166635 9(1) active 1174.432 1147.788 0.339260 0.327854 0.166655 10(1) active 1134.683 1104.753 0.339694 0.327776 0.166916 11(1) active 1071.696 1454.327 0.339306 0.328328 0.166109 12(1) active 992.101 976.466 0.339695 0.328597 0.166985 13(1) active 963.174 949.570 0.340166 0.328496 0.165642 14(1) active 904.597 887.295 0.339370 0.326810 0.166844 15(1) active 855.400 841.310 0.339211 0.327295 0.166881 16(1) active 698.867 686.617 0.338857 0.327074 0.166858 17(1) active 679.243 665.007 0.338897 0.326935 0.166848 18(1) active 535.029 536.069 0.339005 0.327284 0.166755 Overtones --------- Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 1(2) 7303.932 6836.273 0.339143 0.327527 0.166554 H 2(2) 6509.603 6182.315 0.338693 0.327901 0.166540 H 3(2) 6496.165 6142.074 0.338922 0.327627 0.166527 4(2) 3096.301 3012.183 0.338753 0.328059 0.166722 5(2) 2923.687 2820.348 0.339532 0.327195 0.166399 6(2) 2768.414 2696.999 0.339184 0.327629 0.166374 7(2) 2627.851 2555.056 0.339572 0.327136 0.166082 8(2) 2551.386 2498.088 0.339421 0.328434 0.166464 9(2) 2348.864 2289.157 0.338820 0.327656 0.166504 10(2) 2269.367 2204.571 0.339687 0.327500 0.167026 11(2) 2143.392 2901.957 0.338912 0.328605 0.165411 12(2) 1984.202 1951.452 0.339690 0.329144 0.167163 13(2) 1926.348 1898.465 0.340631 0.328942 0.164477 14(2) 1809.193 1769.479 0.339039 0.325570 0.166881 15(2) 1710.801 1679.025 0.338722 0.326538 0.166955 16(2) 1397.734 1375.996 0.338014 0.326098 0.166909 17(2) 1358.487 1328.310 0.338094 0.325818 0.166890 18(2) 1070.059 676.100 0.338310 0.326517 0.166703 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(y) Ba(z) Ca(x) 2(1) 1(1) 6906.767 6617.012 0.338918 0.327714 0.166547 3(1) 1(1) 6900.048 6610.798 0.339033 0.327577 0.166540 3(1) 2(1) 6502.884 6214.601 0.338807 0.327764 0.166534 4(1) 1(1) 5200.116 4995.004 0.338948 0.327793 0.166638 4(1) 2(1) 4802.952 4646.471 0.338723 0.327980 0.166631 4(1) 3(1) 4796.233 4636.598 0.338837 0.327843 0.166625 5(1) 1(1) 5113.809 4900.926 0.339338 0.327361 0.166476 5(1) 2(1) 4716.645 4547.864 0.339112 0.327548 0.166470 5(1) 3(1) 4709.926 4543.964 0.339227 0.327411 0.166463 5(1) 4(1) 3009.994 2918.659 0.339142 0.327627 0.166561 6(1) 1(1) 5036.173 4838.018 0.339164 0.327578 0.166464 6(1) 2(1) 4639.008 4483.653 0.338938 0.327765 0.166457 6(1) 3(1) 4632.290 4475.636 0.339053 0.327628 0.166450 6(1) 4(1) 2932.358 2849.091 0.338968 0.327844 0.166548 6(1) 5(1) 2846.051 2765.522 0.339358 0.327412 0.166386 7(1) 1(1) 4965.891 4767.179 0.339358 0.327331 0.166318 7(1) 2(1) 4568.727 4406.204 0.339133 0.327518 0.166311 7(1) 3(1) 4562.008 4399.716 0.339247 0.327381 0.166305 7(1) 4(1) 2862.076 2784.662 0.339163 0.327597 0.166402 7(1) 5(1) 2775.769 2696.278 0.339552 0.327165 0.166241 7(1) 6(1) 2698.133 2628.792 0.339378 0.327382 0.166228 8(1) 1(1) 4927.659 4735.008 0.339282 0.327981 0.166509 8(1) 2(1) 4530.494 4372.702 0.339057 0.328168 0.166502 8(1) 3(1) 4523.776 4369.566 0.339171 0.328031 0.166495 8(1) 4(1) 2823.844 2754.561 0.339087 0.328247 0.166593 8(1) 5(1) 2737.537 2664.111 0.339476 0.327815 0.166431 8(1) 6(1) 2659.900 2596.317 0.339302 0.328032 0.166419 8(1) 7(1) 2589.619 2526.447 0.339497 0.327785 0.166273 9(1) 1(1) 4826.398 4634.742 0.338982 0.327592 0.166529 9(1) 2(1) 4429.233 4272.124 0.338756 0.327779 0.166522 9(1) 3(1) 4422.514 4267.261 0.338871 0.327642 0.166515 9(1) 4(1) 2722.582 2657.893 0.338786 0.327858 0.166613 9(1) 5(1) 2636.275 2563.650 0.339176 0.327426 0.166451 9(1) 6(1) 2558.639 2500.820 0.339002 0.327643 0.166439 9(1) 7(1) 2488.357 2420.719 0.339196 0.327396 0.166293 9(1) 8(1) 2450.125 2397.117 0.339120 0.328045 0.166484 10(1) 1(1) 4786.649 4585.042 0.339415 0.327514 0.166790 10(1) 2(1) 4389.485 4232.736 0.339190 0.327701 0.166783 10(1) 3(1) 4382.766 4223.796 0.339304 0.327564 0.166776 10(1) 4(1) 2682.834 2614.128 0.339220 0.327780 0.166874 10(1) 5(1) 2596.527 2511.906 0.339609 0.327348 0.166712 10(1) 6(1) 2518.890 2457.259 0.339435 0.327565 0.166700 10(1) 7(1) 2448.609 2384.588 0.339630 0.327318 0.166554 10(1) 8(1) 2410.376 2353.141 0.339554 0.327967 0.166745 10(1) 9(1) 2309.115 2249.246 0.339253 0.327578 0.166765 11(1) 1(1) 4723.662 4939.999 0.339028 0.328066 0.165982 11(1) 2(1) 4326.497 4580.819 0.338802 0.328253 0.165976 11(1) 3(1) 4319.779 4571.424 0.338917 0.328116 0.165969 11(1) 4(1) 2619.847 2963.395 0.338832 0.328332 0.166067 11(1) 5(1) 2533.540 2869.478 0.339222 0.327900 0.165905 11(1) 6(1) 2455.903 2806.068 0.339048 0.328117 0.165892 11(1) 7(1) 2385.622 2730.132 0.339242 0.327870 0.165747 11(1) 8(1) 2347.389 2703.320 0.339166 0.328520 0.165937 11(1) 9(1) 2246.128 2595.894 0.338866 0.328131 0.165957 11(1) 10(1) 2206.379 2557.101 0.339299 0.328053 0.166218 12(1) 1(1) 4644.067 4462.174 0.339417 0.328335 0.166858 12(1) 2(1) 4246.903 4105.080 0.339191 0.328522 0.166852 12(1) 3(1) 4240.184 4098.123 0.339306 0.328385 0.166845 12(1) 4(1) 2540.252 2484.824 0.339221 0.328602 0.166942 12(1) 5(1) 2453.945 2390.788 0.339611 0.328170 0.166781 12(1) 6(1) 2376.308 2327.826 0.339437 0.328386 0.166768 12(1) 7(1) 2306.027 2254.234 0.339631 0.328140 0.166622 12(1) 8(1) 2267.794 2225.865 0.339555 0.328789 0.166813 12(1) 9(1) 2166.533 2121.942 0.339255 0.328400 0.166833 12(1) 10(1) 2126.785 2079.422 0.339689 0.328322 0.167094 12(1) 11(1) 2063.797 2427.265 0.339301 0.328874 0.166287 13(1) 1(1) 4615.140 4435.499 0.339887 0.328235 0.165515 13(1) 2(1) 4217.976 4078.359 0.339662 0.328421 0.165509 13(1) 3(1) 4211.257 4070.231 0.339776 0.328284 0.165502 13(1) 4(1) 2511.325 2457.317 0.339692 0.328501 0.165600 13(1) 5(1) 2425.018 2365.157 0.340082 0.328069 0.165438 13(1) 6(1) 2347.381 2299.512 0.339908 0.328285 0.165425 13(1) 7(1) 2277.100 2227.729 0.340102 0.328039 0.165280 13(1) 8(1) 2238.867 2199.128 0.340026 0.328688 0.165470 13(1) 9(1) 2137.606 2094.872 0.339726 0.328299 0.165490 13(1) 10(1) 2097.858 2052.679 0.340159 0.328221 0.165751 13(1) 11(1) 2034.870 2402.724 0.339772 0.328774 0.164944 13(1) 12(1) 1955.275 1925.516 0.340161 0.329043 0.165820 14(1) 1(1) 4556.563 4373.938 0.339091 0.326548 0.166718 14(1) 2(1) 4159.398 4002.900 0.338866 0.326735 0.166711 14(1) 3(1) 4152.679 4007.942 0.338980 0.326598 0.166704 14(1) 4(1) 2452.747 2394.628 0.338896 0.326815 0.166802 14(1) 5(1) 2366.440 2303.569 0.339285 0.326383 0.166640 14(1) 6(1) 2288.804 2238.217 0.339111 0.326599 0.166628 14(1) 7(1) 2218.522 2165.650 0.339306 0.326353 0.166482 14(1) 8(1) 2180.290 2138.043 0.339230 0.327002 0.166673 14(1) 9(1) 2079.028 2033.771 0.338929 0.326613 0.166693 14(1) 10(1) 2039.280 1990.423 0.339363 0.326535 0.166954 14(1) 11(1) 1976.293 2342.493 0.338975 0.327087 0.166146 14(1) 12(1) 1896.698 1864.053 0.339365 0.327357 0.167022 14(1) 13(1) 1867.771 1835.587 0.339835 0.327256 0.165679 15(1) 1(1) 4507.366 4327.582 0.338933 0.327033 0.166755 15(1) 2(1) 4110.202 3969.101 0.338707 0.327220 0.166748 15(1) 3(1) 4103.483 3950.128 0.338822 0.327083 0.166741 15(1) 4(1) 2403.551 2349.271 0.338737 0.327299 0.166839 15(1) 5(1) 2317.244 2255.263 0.339127 0.326867 0.166677 15(1) 6(1) 2239.607 2189.356 0.338953 0.327084 0.166665 15(1) 7(1) 2169.326 2122.196 0.339147 0.326837 0.166519 15(1) 8(1) 2131.094 2090.588 0.339071 0.327486 0.166710 15(1) 9(1) 2029.832 1989.572 0.338771 0.327097 0.166729 15(1) 10(1) 1990.084 1943.908 0.339204 0.327019 0.166990 15(1) 11(1) 1927.096 2297.976 0.338817 0.327572 0.166183 15(1) 12(1) 1847.502 1817.786 0.339206 0.327841 0.167059 15(1) 13(1) 1818.575 1790.772 0.339676 0.327740 0.165716 15(1) 14(1) 1759.997 1729.408 0.338880 0.326054 0.166918 16(1) 1(1) 4350.833 4173.981 0.338579 0.326813 0.166731 16(1) 2(1) 3953.668 3813.768 0.338353 0.327000 0.166725 16(1) 3(1) 3946.949 3808.601 0.338468 0.326862 0.166718 16(1) 4(1) 2247.017 2196.065 0.338383 0.327079 0.166816 16(1) 5(1) 2160.710 2104.178 0.338773 0.326647 0.166654 16(1) 6(1) 2083.074 2036.868 0.338599 0.326864 0.166641 16(1) 7(1) 2012.792 1963.802 0.338793 0.326617 0.166496 16(1) 8(1) 1974.560 1936.331 0.338717 0.327266 0.166686 16(1) 9(1) 1873.299 1831.805 0.338417 0.326877 0.166706 16(1) 10(1) 1833.550 1790.099 0.338850 0.326799 0.166967 16(1) 11(1) 1770.563 2138.581 0.338463 0.327352 0.166160 16(1) 12(1) 1690.968 1662.204 0.338852 0.327621 0.167036 16(1) 13(1) 1662.041 1635.658 0.339322 0.327520 0.165693 16(1) 14(1) 1603.463 1573.172 0.338526 0.325834 0.166895 16(1) 15(1) 1554.267 1530.912 0.338368 0.326318 0.166932 17(1) 1(1) 4331.209 4150.118 0.338619 0.326673 0.166722 17(1) 2(1) 3934.045 3794.030 0.338394 0.326860 0.166715 17(1) 3(1) 3927.326 3785.401 0.338508 0.326723 0.166708 17(1) 4(1) 2227.394 2173.819 0.338424 0.326939 0.166806 17(1) 5(1) 2141.087 2080.841 0.338813 0.326507 0.166644 17(1) 6(1) 2063.450 2019.429 0.338639 0.326724 0.166632 17(1) 7(1) 1993.169 1942.555 0.338833 0.326477 0.166486 17(1) 8(1) 1954.936 1914.155 0.338758 0.327126 0.166677 17(1) 9(1) 1853.675 1810.822 0.338457 0.326737 0.166697 17(1) 10(1) 1813.927 1767.412 0.338891 0.326659 0.166958 17(1) 11(1) 1750.939 2116.660 0.338503 0.327212 0.166150 17(1) 12(1) 1671.345 1640.606 0.338892 0.327481 0.167026 17(1) 13(1) 1642.418 1614.310 0.339363 0.327380 0.165683 17(1) 14(1) 1583.840 1553.748 0.338567 0.325694 0.166886 17(1) 15(1) 1534.644 1506.036 0.338408 0.326178 0.166922 17(1) 16(1) 1378.110 1350.828 0.338054 0.325958 0.166899 18(1) 1(1) 4186.995 4005.953 0.338727 0.327022 0.166629 18(1) 2(1) 3789.831 3664.518 0.338501 0.327209 0.166622 18(1) 3(1) 3783.112 3656.647 0.338616 0.327072 0.166615 18(1) 4(1) 2083.180 2050.031 0.338531 0.327288 0.166713 18(1) 5(1) 1996.873 1947.253 0.338921 0.326856 0.166551 18(1) 6(1) 1919.236 1897.731 0.338747 0.327073 0.166538 18(1) 7(1) 1848.955 1816.633 0.338941 0.326826 0.166393 18(1) 8(1) 1810.722 1789.483 0.338865 0.327476 0.166583 18(1) 9(1) 1709.461 1683.955 0.338565 0.327087 0.166603 18(1) 10(1) 1669.713 1637.791 0.338998 0.327009 0.166864 18(1) 11(1) 1606.725 2804.011 0.338611 0.327561 0.166057 18(1) 12(1) 1527.131 1509.474 0.339000 0.327830 0.166933 18(1) 13(1) 1498.204 1484.259 0.339471 0.327730 0.165590 18(1) 14(1) 1439.626 1426.828 0.338674 0.326044 0.166792 18(1) 15(1) 1390.430 1384.139 0.338516 0.326528 0.166829 18(1) 16(1) 1233.896 1218.275 0.338162 0.326308 0.166806 18(1) 17(1) 1214.273 1196.319 0.338202 0.326168 0.166796 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.15640D+03 kJ/mol ZPE(anh)= 0.15462D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.49562D-27 0.10222D-26 QZvib 0.12448D+01 0.12518D+01 Energy 0.16578D+03 0.16403D+03 kJ/mol Enthalpy 0.16826D+03 0.16651D+03 kJ/mol Entropy 0.27011D+03 0.27025D+03 J/(mol K) Sp.Heat(V) 0.50371D+02 0.50465D+02 J/(mol K) Sp.Heat(P) 0.58686D+02 0.58780D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.49562D-27 0.10222D-26 QZvib 0.12448D+01 0.12518D+01 Energy 0.16578D+03 0.16403D+03 kJ/mol Enthalpy 0.16826D+03 0.16651D+03 kJ/mol Entropy 0.27011D+03 0.27025D+03 J/(mol K) Sp.Heat(V) 0.50371D+02 0.50465D+02 J/(mol K) Sp.Heat(P) 0.58686D+02 0.58780D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.13011D-15 0.20163D-15 QZvib 0.28372D+01 0.28651D+01 Energy 0.17978D+03 0.17801D+03 kJ/mol Enthalpy 0.18394D+03 0.18217D+03 kJ/mol Entropy 0.30946D+03 0.30956D+03 J/(mol K) Sp.Heat(V) 0.86707D+02 0.86496D+02 J/(mol K) Sp.Heat(P) 0.95021D+02 0.94811D+02 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.44686D-06 0.55849D-06 QZvib 0.65988D+02 0.66574D+02 Energy 0.23635D+03 0.23461D+03 kJ/mol Enthalpy 0.24467D+03 0.24292D+03 kJ/mol Entropy 0.39186D+03 0.39197D+03 J/(mol K) Sp.Heat(V) 0.13169D+03 0.13206D+03 J/(mol K) Sp.Heat(P) 0.14000D+03 0.14037D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.57382D-02 0.67144D-02 QZvib 0.16032D+04 0.16263D+04 Energy 0.30730D+03 0.30581D+03 kJ/mol Enthalpy 0.31977D+03 0.31829D+03 kJ/mol Entropy 0.45252D+03 0.45283D+03 J/(mol K) Sp.Heat(V) 0.14985D+03 0.15043D+03 J/(mol K) Sp.Heat(P) 0.15817D+03 0.15874D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.22949D+01 0.26130D+01 QZvib 0.27888D+05 0.28529D+05 Energy 0.38473D+03 0.38352D+03 kJ/mol Enthalpy 0.40136D+03 0.40015D+03 kJ/mol Entropy 0.49940D+03 0.49987D+03 J/(mol K) Sp.Heat(V) 0.15891D+03 0.15941D+03 J/(mol K) Sp.Heat(P) 0.16722D+03 0.16773D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.119527D-11 -0.246449D-01 -0.238666D-01 2(1) -0.903417D-12 -0.368806D-02 0.403214D-02 3(1) -0.307159D-12 0.857340D-03 0.699810D-02 4(1) 0.913302D-11 -0.175994D-01 -0.259831D-01 5(1) -0.136333D-11 0.292315D-01 -0.575193D-02 6(1) -0.247526D-11 -0.126853D-01 0.138593D-01 7(1) -0.179835D-11 -0.633194D-02 -0.313381D-01 8(1) 0.396979D-11 0.712142D-04 -0.476417D-02 9(1) -0.492851D-12 0.306793D-01 -0.915673D-02 10(1) 0.516148D-13 0.144264D-01 -0.230719D-01 11(1) -0.372672D-10 0.592597D+01 0.149859D+01 12(1) -0.145080D-10 -0.334177D-01 0.490171D-02 13(1) -0.363545D-12 -0.612094D-02 -0.158165D-01 14(1) 0.253454D-01 -0.217335D-12 0.939226D-13 15(1) 0.377663D-01 -0.552912D-12 0.143190D-12 16(1) 0.605350D-01 0.540977D-11 -0.164650D-11 17(1) 0.129271D-01 0.369273D-11 -0.114017D-11 18(1) 0.935817D-01 0.247746D-10 -0.754612D-11 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.306842D-14 0.409158D-02 0.443362D-02 2(2) -0.168103D-14 -0.463307D-03 -0.222111D-02 3(2) 0.232685D-14 -0.176671D-02 0.211792D-02 4(2) -0.105755D-13 0.583674D-03 0.256917D-02 5(2) -0.632051D-14 0.176206D-02 0.247617D-02 6(2) 0.207083D-14 -0.422658D-03 0.316776D-02 7(2) 0.577364D-14 0.724521D-03 -0.882331D-03 8(2) 0.447962D-14 -0.962170D-05 0.130934D-02 9(2) -0.209753D-14 -0.743778D-03 -0.217364D-03 10(2) 0.229171D-13 0.178687D-02 0.360912D-03 11(2) -0.218964D-13 -0.187269D-02 0.265629D-02 12(2) -0.347703D-13 -0.771696D-03 0.631131D-03 13(2) 0.551476D-14 0.126766D-02 0.120302D-02 14(2) -0.262899D-12 -0.262502D-02 -0.940063D-02 15(2) 0.191882D-12 -0.755732D-02 0.115889D-01 16(2) -0.218402D-12 -0.552846D-03 0.402396D-02 17(2) 0.652391D-12 -0.170988D-02 0.416640D-02 18(2) -0.204087D-11 0.732597D+00 0.165964D+00 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.811965D-15 0.202855D-03 0.229083D-03 3(1) 1(1) -0.993089D-15 -0.375401D-03 -0.277536D-03 3(1) 2(1) -0.169085D-14 0.635264D-03 -0.220607D-02 4(1) 1(1) 0.439197D-14 0.953307D-03 -0.589515D-03 4(1) 2(1) 0.918110D-15 -0.571203D-03 0.815330D-03 4(1) 3(1) -0.260587D-14 0.690426D-03 -0.105198D-02 5(1) 1(1) 0.267055D-14 0.142402D-02 -0.529154D-03 5(1) 2(1) 0.338100D-14 -0.702963D-04 -0.564203D-03 5(1) 3(1) -0.555252D-14 0.513301D-04 -0.345043D-03 5(1) 4(1) -0.148974D-13 0.132392D-02 0.238544D-02 6(1) 1(1) 0.685643D-14 -0.944958D-03 -0.294371D-03 6(1) 2(1) 0.208513D-14 0.154947D-03 -0.829503D-05 6(1) 3(1) -0.910265D-14 -0.176766D-02 0.204333D-02 6(1) 4(1) 0.351929D-14 -0.304615D-02 -0.271330D-02 6(1) 5(1) 0.240431D-13 0.218157D-02 -0.643549D-03 7(1) 1(1) 0.120129D-15 -0.317594D-03 0.399602D-03 7(1) 2(1) -0.254131D-14 0.416352D-03 0.305269D-02 7(1) 3(1) -0.133774D-14 0.288987D-03 -0.937877D-03 7(1) 4(1) 0.735200D-14 -0.664349D-03 -0.456560D-04 7(1) 5(1) 0.681447D-14 -0.862322D-03 -0.351624D-03 7(1) 6(1) 0.443930D-14 -0.230346D-02 -0.141274D-02 8(1) 1(1) 0.313349D-14 0.875842D-03 -0.392734D-03 8(1) 2(1) -0.367473D-14 0.823920D-03 0.655539D-03 8(1) 3(1) -0.115734D-15 0.548133D-03 0.164238D-02 8(1) 4(1) 0.384544D-14 -0.851941D-03 -0.690372D-04 8(1) 5(1) 0.124686D-13 0.309645D-02 0.205998D-02 8(1) 6(1) 0.813122D-14 -0.127140D-02 0.153488D-02 8(1) 7(1) 0.710202D-14 -0.143796D-02 -0.325564D-02 9(1) 1(1) -0.278219D-14 -0.337129D-03 0.976637D-03 9(1) 2(1) 0.270829D-15 -0.120081D-02 0.213501D-02 9(1) 3(1) 0.144164D-14 0.461733D-03 0.811638D-03 9(1) 4(1) 0.566636D-14 -0.103625D-02 -0.128587D-03 9(1) 5(1) -0.224676D-16 -0.210755D-02 -0.129787D-02 9(1) 6(1) 0.116626D-13 0.189600D-02 -0.217784D-02 9(1) 7(1) 0.563960D-14 0.286950D-02 -0.792997D-03 9(1) 8(1) 0.783109D-14 0.115802D-02 0.435928D-03 10(1) 1(1) -0.187165D-14 0.967954D-03 -0.137897D-02 10(1) 2(1) -0.387747D-14 -0.251318D-03 -0.572947D-03 10(1) 3(1) 0.143313D-13 -0.110337D-02 0.105469D-02 10(1) 4(1) 0.420737D-14 0.191418D-02 -0.115322D-04 10(1) 5(1) -0.648249D-14 0.255237D-02 0.464808D-02 10(1) 6(1) -0.321204D-13 -0.403281D-02 -0.622979D-03 10(1) 7(1) -0.105141D-13 0.439037D-03 -0.196798D-02 10(1) 8(1) -0.101355D-13 0.545690D-03 0.632417D-03 10(1) 9(1) -0.294034D-14 0.334798D-02 -0.176935D-02 11(1) 1(1) -0.680603D-14 0.609963D-03 0.222178D-02 11(1) 2(1) -0.136368D-15 0.543386D-03 -0.897577D-04 11(1) 3(1) -0.124791D-14 0.269172D-03 -0.101434D-02 11(1) 4(1) 0.296966D-14 0.232900D-03 0.680601D-03 11(1) 5(1) 0.998854D-14 -0.262163D-02 -0.756726D-03 11(1) 6(1) 0.467073D-13 0.862493D-04 -0.113259D-02 11(1) 7(1) 0.254324D-14 0.515118D-03 0.215485D-02 11(1) 8(1) 0.679911D-14 0.801792D-03 -0.332175D-02 11(1) 9(1) -0.106039D-13 -0.245571D-02 0.249146D-02 11(1) 10(1) -0.211491D-13 0.470678D-03 0.171505D-02 12(1) 1(1) 0.124860D-13 -0.265463D-02 -0.185284D-02 12(1) 2(1) -0.391686D-14 0.473193D-03 -0.805827D-03 12(1) 3(1) 0.406484D-14 -0.999864D-03 0.115651D-02 12(1) 4(1) -0.386357D-14 -0.475564D-03 0.418203D-03 12(1) 5(1) 0.256915D-13 -0.588614D-03 -0.114007D-02 12(1) 6(1) -0.674142D-14 0.559572D-03 -0.694543D-03 12(1) 7(1) -0.433944D-14 0.155480D-02 0.986190D-03 12(1) 8(1) -0.117763D-13 -0.444541D-03 -0.190049D-02 12(1) 9(1) 0.143126D-13 -0.758374D-03 0.110025D-02 12(1) 10(1) -0.195545D-13 0.139832D-03 -0.570202D-03 12(1) 11(1) 0.340263D-13 -0.175628D-02 0.950662D-03 13(1) 1(1) 0.135423D-14 -0.205088D-03 -0.290035D-03 13(1) 2(1) -0.843629D-15 0.408087D-03 0.826193D-03 13(1) 3(1) 0.293586D-14 -0.980893D-03 0.180463D-02 13(1) 4(1) 0.786688D-15 0.133364D-02 0.967729D-03 13(1) 5(1) -0.868667D-14 0.143066D-02 0.187218D-02 13(1) 6(1) -0.237076D-13 -0.876295D-03 0.157431D-03 13(1) 7(1) 0.841224D-14 -0.913671D-03 0.132922D-02 13(1) 8(1) 0.249401D-14 0.631848D-03 -0.101118D-03 13(1) 9(1) 0.845955D-14 -0.397470D-03 0.525411D-03 13(1) 10(1) 0.146101D-13 -0.185124D-03 0.207112D-02 13(1) 11(1) -0.220789D-14 -0.251579D-03 -0.188984D-03 13(1) 12(1) -0.220157D-13 0.114997D-02 -0.583263D-03 14(1) 1(1) 0.200712D-03 -0.391751D-13 -0.240352D-13 14(1) 2(1) -0.668181D-03 -0.168659D-13 -0.824389D-14 14(1) 3(1) -0.277386D-03 0.597305D-13 -0.116924D-12 14(1) 4(1) -0.970261D-03 -0.568507D-13 0.316067D-13 14(1) 5(1) 0.288102D-03 0.381934D-13 -0.131301D-12 14(1) 6(1) -0.653877D-03 0.420732D-13 0.656147D-13 14(1) 7(1) -0.200909D-02 -0.164157D-13 0.253983D-13 14(1) 8(1) -0.762179D-03 0.923378D-13 -0.729032D-13 14(1) 9(1) -0.725617D-03 -0.106534D-12 -0.640968D-13 14(1) 10(1) -0.268416D-03 0.437652D-13 0.108934D-13 14(1) 11(1) 0.581038D-03 -0.738622D-13 -0.782027D-13 14(1) 12(1) -0.324379D-04 0.395496D-13 -0.256256D-13 14(1) 13(1) 0.207269D-03 -0.904700D-14 -0.117348D-13 15(1) 1(1) 0.253417D-03 0.253363D-13 -0.331469D-13 15(1) 2(1) -0.175035D-03 0.378403D-13 -0.295723D-13 15(1) 3(1) 0.417030D-03 -0.822460D-13 0.169719D-13 15(1) 4(1) 0.118786D-02 -0.143366D-12 -0.650823D-13 15(1) 5(1) 0.648133D-03 0.121577D-13 0.594809D-13 15(1) 6(1) -0.230274D-02 -0.416897D-13 0.204578D-13 15(1) 7(1) 0.470244D-03 0.587310D-13 -0.887230D-13 15(1) 8(1) -0.108942D-02 -0.914347D-13 0.175882D-13 15(1) 9(1) 0.842321D-03 0.771901D-13 -0.364709D-14 15(1) 10(1) -0.108053D-02 0.221160D-13 -0.317577D-13 15(1) 11(1) 0.907879D-03 0.687859D-13 0.162966D-12 15(1) 12(1) 0.426439D-03 -0.674028D-13 -0.244352D-13 15(1) 13(1) -0.426516D-03 -0.688539D-13 0.381686D-13 15(1) 14(1) -0.878105D-13 0.118185D-02 -0.286754D-02 16(1) 1(1) 0.490013D-03 0.413061D-13 -0.116898D-12 16(1) 2(1) 0.101957D-03 -0.765567D-13 0.149004D-12 16(1) 3(1) -0.751887D-04 0.437673D-13 0.843794D-13 16(1) 4(1) 0.816517D-05 -0.231503D-13 -0.696978D-13 16(1) 5(1) 0.594914D-04 0.728181D-13 -0.265064D-14 16(1) 6(1) -0.232384D-03 0.620432D-13 -0.136353D-13 16(1) 7(1) -0.969247D-03 -0.302419D-13 0.269225D-13 16(1) 8(1) -0.758633D-04 0.713601D-13 0.635085D-13 16(1) 9(1) -0.758964D-03 0.484259D-13 -0.487987D-13 16(1) 10(1) -0.115667D-03 -0.107645D-12 -0.308817D-13 16(1) 11(1) -0.747582D-05 0.513297D-13 -0.903564D-13 16(1) 12(1) 0.462754D-03 0.111172D-12 0.950802D-13 16(1) 13(1) -0.911306D-03 0.162723D-12 0.473798D-15 16(1) 14(1) 0.579498D-12 -0.763899D-03 -0.241134D-02 16(1) 15(1) -0.899160D-13 0.140225D-02 0.475429D-03 17(1) 1(1) 0.153463D-02 -0.186271D-13 0.175838D-12 17(1) 2(1) -0.300670D-04 0.707880D-13 -0.772374D-13 17(1) 3(1) 0.940294D-04 -0.669431D-13 -0.633824D-13 17(1) 4(1) -0.404212D-03 0.363965D-13 0.301865D-13 17(1) 5(1) -0.315852D-03 -0.980020D-13 -0.301068D-13 17(1) 6(1) 0.118127D-02 0.837566D-13 -0.377893D-13 17(1) 7(1) -0.178988D-03 -0.186540D-13 0.332526D-13 17(1) 8(1) 0.675579D-03 -0.581508D-13 -0.336508D-13 17(1) 9(1) -0.384340D-03 -0.222515D-13 0.472657D-13 17(1) 10(1) 0.170750D-03 -0.819254D-13 0.419673D-13 17(1) 11(1) -0.472367D-03 0.123900D-13 -0.832572D-14 17(1) 12(1) 0.107768D-02 0.147255D-13 -0.258010D-13 17(1) 13(1) 0.483665D-03 -0.146572D-12 0.323195D-13 17(1) 14(1) -0.200527D-12 -0.380098D-02 -0.217749D-02 17(1) 15(1) 0.510753D-12 0.239444D-02 -0.372574D-03 17(1) 16(1) -0.516393D-13 -0.162538D-02 0.468841D-02 18(1) 1(1) 0.341884D-02 -0.410358D-13 -0.342888D-13 18(1) 2(1) 0.339176D-04 -0.672392D-13 0.991811D-13 18(1) 3(1) -0.142788D-03 0.650403D-13 0.616104D-13 18(1) 4(1) -0.357615D-03 0.352690D-13 -0.236096D-13 18(1) 5(1) 0.343422D-03 -0.163836D-13 0.191695D-13 18(1) 6(1) 0.780628D-03 0.118754D-12 -0.391701D-13 18(1) 7(1) 0.854997D-03 -0.486853D-13 0.855206D-13 18(1) 8(1) -0.225152D-03 -0.200857D-13 0.570500D-14 18(1) 9(1) -0.267963D-03 -0.335301D-13 -0.775544D-13 18(1) 10(1) -0.485615D-03 -0.328465D-13 0.913164D-13 18(1) 11(1) -0.803991D-03 0.175096D-14 -0.153957D-12 18(1) 12(1) -0.793063D-03 0.439123D-13 -0.104564D-12 18(1) 13(1) -0.202569D-03 0.889486D-13 0.624823D-13 18(1) 14(1) 0.429612D-12 -0.130943D-02 0.110199D-03 18(1) 15(1) 0.789224D-12 -0.394205D-02 0.475467D-02 18(1) 16(1) -0.227622D-12 0.810892D-03 0.224176D-02 18(1) 17(1) -0.790769D-12 0.838956D-02 0.510655D-02 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.119527D-11 -0.246449D-01 -0.238666D-01 2(1) -0.903417D-12 -0.368806D-02 0.403214D-02 3(1) -0.307159D-12 0.857340D-03 0.699810D-02 4(1) 0.868116D-11 -0.163582D-01 -0.246314D-01 5(1) -0.136333D-11 0.292315D-01 -0.575193D-02 6(1) -0.241375D-11 -0.121877D-01 0.144169D-01 7(1) -0.179835D-11 -0.633194D-02 -0.313381D-01 8(1) 0.396979D-11 0.712142D-04 -0.476417D-02 9(1) -0.492851D-12 0.306793D-01 -0.915673D-02 10(1) 0.733962D-12 -0.940795D-01 -0.505070D-01 11(1) -0.372600D-10 0.592524D+01 0.149792D+01 12(1) -0.145080D-10 -0.334177D-01 0.490171D-02 13(1) -0.363545D-12 -0.612094D-02 -0.158165D-01 14(1) 0.253454D-01 -0.217335D-12 0.939226D-13 15(1) 0.377663D-01 -0.552912D-12 0.143190D-12 16(1) 0.605350D-01 0.540977D-11 -0.164650D-11 17(1) 0.129271D-01 0.369273D-11 -0.114017D-11 18(1) 0.935817D-01 0.247746D-10 -0.754612D-11 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.306842D-14 0.409158D-02 0.443362D-02 2(2) -0.270333D-14 0.618860D-03 -0.303008D-02 3(2) 0.965462D-15 -0.171841D-02 0.487364D-03 4(2) -0.105755D-13 0.583674D-03 0.256917D-02 5(2) -0.632051D-14 0.176206D-02 0.247617D-02 6(2) 0.207083D-14 -0.422658D-03 0.316776D-02 7(2) 0.577364D-14 0.724521D-03 -0.882331D-03 8(2) 0.447962D-14 -0.962170D-05 0.130934D-02 9(2) -0.209753D-14 -0.743778D-03 -0.217364D-03 10(2) 0.229171D-13 0.178687D-02 0.360912D-03 11(2) -0.218964D-13 -0.187269D-02 0.265629D-02 12(2) -0.347703D-13 -0.771696D-03 0.631131D-03 13(2) 0.551476D-14 0.126766D-02 0.120302D-02 14(2) -0.262899D-12 -0.262502D-02 -0.940063D-02 15(2) 0.191882D-12 -0.755732D-02 0.115889D-01 16(2) 0.590275D-12 0.356132D-02 -0.653135D-03 17(2) 0.652391D-12 -0.170988D-02 0.416640D-02 18(2) -0.204087D-11 0.732597D+00 0.165964D+00 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.811965D-15 0.202855D-03 0.229083D-03 3(1) 1(1) -0.993089D-15 -0.375401D-03 -0.277536D-03 3(1) 2(1) -0.169085D-14 0.635264D-03 -0.220607D-02 4(1) 1(1) 0.439197D-14 0.953307D-03 -0.589515D-03 4(1) 2(1) 0.918110D-15 -0.571203D-03 0.815330D-03 4(1) 3(1) -0.260587D-14 0.690426D-03 -0.105198D-02 5(1) 1(1) 0.267055D-14 0.142402D-02 -0.529154D-03 5(1) 2(1) 0.338100D-14 -0.702963D-04 -0.564203D-03 5(1) 3(1) -0.555252D-14 0.513301D-04 -0.345043D-03 5(1) 4(1) -0.148974D-13 0.132392D-02 0.238544D-02 6(1) 1(1) 0.685643D-14 -0.944958D-03 -0.294371D-03 6(1) 2(1) 0.208513D-14 0.154947D-03 -0.829503D-05 6(1) 3(1) -0.910265D-14 -0.176766D-02 0.204333D-02 6(1) 4(1) 0.351929D-14 -0.304615D-02 -0.271330D-02 6(1) 5(1) 0.240431D-13 0.218157D-02 -0.643549D-03 7(1) 1(1) 0.120129D-15 -0.317594D-03 0.399602D-03 7(1) 2(1) -0.254131D-14 0.416352D-03 0.305269D-02 7(1) 3(1) -0.133774D-14 0.288987D-03 -0.937877D-03 7(1) 4(1) 0.735200D-14 -0.664349D-03 -0.456560D-04 7(1) 5(1) 0.681447D-14 -0.862322D-03 -0.351624D-03 7(1) 6(1) 0.443930D-14 -0.230346D-02 -0.141274D-02 8(1) 1(1) 0.313349D-14 0.875842D-03 -0.392734D-03 8(1) 2(1) -0.367473D-14 0.823920D-03 0.655539D-03 8(1) 3(1) -0.115734D-15 0.548133D-03 0.164238D-02 8(1) 4(1) 0.384544D-14 -0.851941D-03 -0.690372D-04 8(1) 5(1) 0.124686D-13 0.309645D-02 0.205998D-02 8(1) 6(1) 0.813122D-14 -0.127140D-02 0.153488D-02 8(1) 7(1) 0.710202D-14 -0.143796D-02 -0.325564D-02 9(1) 1(1) -0.278219D-14 -0.337129D-03 0.976637D-03 9(1) 2(1) 0.270829D-15 -0.120081D-02 0.213501D-02 9(1) 3(1) 0.144164D-14 0.461733D-03 0.811638D-03 9(1) 4(1) 0.566636D-14 -0.103625D-02 -0.128587D-03 9(1) 5(1) -0.224676D-16 -0.210755D-02 -0.129787D-02 9(1) 6(1) 0.116626D-13 0.189600D-02 -0.217784D-02 9(1) 7(1) 0.563960D-14 0.286950D-02 -0.792997D-03 9(1) 8(1) 0.783109D-14 0.115802D-02 0.435928D-03 10(1) 1(1) -0.187165D-14 0.967954D-03 -0.137897D-02 10(1) 2(1) -0.387747D-14 -0.251318D-03 -0.572947D-03 10(1) 3(1) 0.143313D-13 -0.110337D-02 0.105469D-02 10(1) 4(1) 0.420737D-14 0.191418D-02 -0.115322D-04 10(1) 5(1) -0.648249D-14 0.255237D-02 0.464808D-02 10(1) 6(1) -0.321204D-13 -0.403281D-02 -0.622979D-03 10(1) 7(1) -0.105141D-13 0.439037D-03 -0.196798D-02 10(1) 8(1) -0.101355D-13 0.545690D-03 0.632417D-03 10(1) 9(1) -0.294034D-14 0.334798D-02 -0.176935D-02 11(1) 1(1) -0.680603D-14 0.609963D-03 0.222178D-02 11(1) 2(1) -0.136368D-15 0.543386D-03 -0.897577D-04 11(1) 3(1) -0.124791D-14 0.269172D-03 -0.101434D-02 11(1) 4(1) 0.296966D-14 0.232900D-03 0.680601D-03 11(1) 5(1) 0.998854D-14 -0.262163D-02 -0.756726D-03 11(1) 6(1) 0.467073D-13 0.862493D-04 -0.113259D-02 11(1) 7(1) 0.254324D-14 0.515118D-03 0.215485D-02 11(1) 8(1) 0.679911D-14 0.801792D-03 -0.332175D-02 11(1) 9(1) -0.106039D-13 -0.245571D-02 0.249146D-02 11(1) 10(1) -0.211491D-13 0.470678D-03 0.171505D-02 12(1) 1(1) 0.124860D-13 -0.265463D-02 -0.185284D-02 12(1) 2(1) -0.391686D-14 0.473193D-03 -0.805827D-03 12(1) 3(1) 0.406484D-14 -0.999864D-03 0.115651D-02 12(1) 4(1) -0.386357D-14 -0.475564D-03 0.418203D-03 12(1) 5(1) 0.256915D-13 -0.588614D-03 -0.114007D-02 12(1) 6(1) -0.674142D-14 0.559572D-03 -0.694543D-03 12(1) 7(1) -0.433944D-14 0.155480D-02 0.986190D-03 12(1) 8(1) -0.117763D-13 -0.444541D-03 -0.190049D-02 12(1) 9(1) 0.143126D-13 -0.758374D-03 0.110025D-02 12(1) 10(1) -0.195545D-13 0.139832D-03 -0.570202D-03 12(1) 11(1) 0.340263D-13 -0.175628D-02 0.950662D-03 13(1) 1(1) 0.135423D-14 -0.205088D-03 -0.290035D-03 13(1) 2(1) -0.843629D-15 0.408087D-03 0.826193D-03 13(1) 3(1) 0.293586D-14 -0.980893D-03 0.180463D-02 13(1) 4(1) 0.786688D-15 0.133364D-02 0.967729D-03 13(1) 5(1) -0.868667D-14 0.143066D-02 0.187218D-02 13(1) 6(1) -0.237076D-13 -0.876295D-03 0.157431D-03 13(1) 7(1) 0.841224D-14 -0.913671D-03 0.132922D-02 13(1) 8(1) 0.249401D-14 0.631848D-03 -0.101118D-03 13(1) 9(1) 0.845955D-14 -0.397470D-03 0.525411D-03 13(1) 10(1) 0.146101D-13 -0.185124D-03 0.207112D-02 13(1) 11(1) -0.220789D-14 -0.251579D-03 -0.188984D-03 13(1) 12(1) -0.220157D-13 0.114997D-02 -0.583263D-03 14(1) 1(1) 0.200712D-03 -0.391751D-13 -0.240352D-13 14(1) 2(1) -0.668181D-03 -0.168659D-13 -0.824389D-14 14(1) 3(1) -0.277386D-03 0.597305D-13 -0.116924D-12 14(1) 4(1) -0.970261D-03 -0.568507D-13 0.316067D-13 14(1) 5(1) 0.288102D-03 0.381934D-13 -0.131301D-12 14(1) 6(1) -0.653877D-03 0.420732D-13 0.656147D-13 14(1) 7(1) -0.200909D-02 -0.164157D-13 0.253983D-13 14(1) 8(1) -0.762179D-03 0.923378D-13 -0.729032D-13 14(1) 9(1) -0.725617D-03 -0.106534D-12 -0.640968D-13 14(1) 10(1) -0.268416D-03 0.437652D-13 0.108934D-13 14(1) 11(1) 0.581038D-03 -0.738622D-13 -0.782027D-13 14(1) 12(1) -0.324379D-04 0.395496D-13 -0.256256D-13 14(1) 13(1) 0.207269D-03 -0.904700D-14 -0.117348D-13 15(1) 1(1) 0.253417D-03 0.253363D-13 -0.331469D-13 15(1) 2(1) -0.175035D-03 0.378403D-13 -0.295723D-13 15(1) 3(1) 0.417030D-03 -0.822460D-13 0.169719D-13 15(1) 4(1) 0.118786D-02 -0.143366D-12 -0.650823D-13 15(1) 5(1) 0.648133D-03 0.121577D-13 0.594809D-13 15(1) 6(1) -0.230274D-02 -0.416897D-13 0.204578D-13 15(1) 7(1) 0.470244D-03 0.587310D-13 -0.887230D-13 15(1) 8(1) -0.108942D-02 -0.914347D-13 0.175882D-13 15(1) 9(1) 0.842321D-03 0.771901D-13 -0.364709D-14 15(1) 10(1) -0.108053D-02 0.221160D-13 -0.317577D-13 15(1) 11(1) 0.907879D-03 0.687859D-13 0.162966D-12 15(1) 12(1) 0.426439D-03 -0.674028D-13 -0.244352D-13 15(1) 13(1) -0.426516D-03 -0.688539D-13 0.381686D-13 15(1) 14(1) -0.878105D-13 0.118185D-02 -0.286754D-02 16(1) 1(1) 0.490013D-03 0.413061D-13 -0.116898D-12 16(1) 2(1) 0.101957D-03 -0.765567D-13 0.149004D-12 16(1) 3(1) -0.751887D-04 0.437673D-13 0.843794D-13 16(1) 4(1) 0.816517D-05 -0.231503D-13 -0.696978D-13 16(1) 5(1) 0.594914D-04 0.728181D-13 -0.265064D-14 16(1) 6(1) -0.232384D-03 0.620432D-13 -0.136353D-13 16(1) 7(1) -0.969247D-03 -0.302419D-13 0.269225D-13 16(1) 8(1) -0.758633D-04 0.713601D-13 0.635085D-13 16(1) 9(1) -0.758964D-03 0.484259D-13 -0.487987D-13 16(1) 10(1) -0.115667D-03 -0.107645D-12 -0.308817D-13 16(1) 11(1) -0.747582D-05 0.513297D-13 -0.903564D-13 16(1) 12(1) 0.462754D-03 0.111172D-12 0.950802D-13 16(1) 13(1) -0.911306D-03 0.162723D-12 0.473798D-15 16(1) 14(1) 0.579498D-12 -0.763899D-03 -0.241134D-02 16(1) 15(1) -0.283861D-11 0.664184D-02 0.828515D-02 17(1) 1(1) 0.153463D-02 -0.186271D-13 0.175838D-12 17(1) 2(1) -0.300670D-04 0.707880D-13 -0.772374D-13 17(1) 3(1) 0.940294D-04 -0.669431D-13 -0.633824D-13 17(1) 4(1) -0.404212D-03 0.363965D-13 0.301865D-13 17(1) 5(1) -0.315852D-03 -0.980020D-13 -0.301068D-13 17(1) 6(1) 0.118127D-02 0.837566D-13 -0.377893D-13 17(1) 7(1) -0.178988D-03 -0.186540D-13 0.332526D-13 17(1) 8(1) 0.675579D-03 -0.581508D-13 -0.336508D-13 17(1) 9(1) -0.384340D-03 -0.222515D-13 0.472657D-13 17(1) 10(1) 0.170750D-03 -0.819254D-13 0.419673D-13 17(1) 11(1) -0.472367D-03 0.123900D-13 -0.832572D-14 17(1) 12(1) 0.107768D-02 0.147255D-13 -0.258010D-13 17(1) 13(1) 0.483665D-03 -0.146572D-12 0.323195D-13 17(1) 14(1) -0.200527D-12 -0.380098D-02 -0.217749D-02 17(1) 15(1) 0.510753D-12 0.239444D-02 -0.372574D-03 17(1) 16(1) -0.516393D-13 -0.162538D-02 0.468841D-02 18(1) 1(1) 0.341884D-02 -0.410358D-13 -0.342888D-13 18(1) 2(1) 0.339176D-04 -0.672392D-13 0.991811D-13 18(1) 3(1) -0.142788D-03 0.650403D-13 0.616104D-13 18(1) 4(1) -0.357615D-03 0.352690D-13 -0.236096D-13 18(1) 5(1) 0.343422D-03 -0.163836D-13 0.191695D-13 18(1) 6(1) 0.780628D-03 0.118754D-12 -0.391701D-13 18(1) 7(1) 0.854997D-03 -0.486853D-13 0.855206D-13 18(1) 8(1) -0.225152D-03 -0.200857D-13 0.570500D-14 18(1) 9(1) -0.267963D-03 -0.335301D-13 -0.775544D-13 18(1) 10(1) -0.485615D-03 -0.328465D-13 0.913164D-13 18(1) 11(1) -0.803991D-03 0.175096D-14 -0.153957D-12 18(1) 12(1) -0.793063D-03 0.439123D-13 -0.104564D-12 18(1) 13(1) -0.202569D-03 0.889486D-13 0.624823D-13 18(1) 14(1) 0.429612D-12 -0.130943D-02 0.110199D-03 18(1) 15(1) 0.789224D-12 -0.394205D-02 0.475467D-02 18(1) 16(1) -0.227622D-12 0.810892D-03 0.224176D-02 18(1) 17(1) -0.790769D-12 0.838956D-02 0.510655D-02 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3651.966 3487.610 81.18204050 66.47468319 2(1) 3254.801 3129.469 1.50020225 1.51327351 3(1) 3248.083 3122.479 1.28024353 2.51354515 4(1) 1548.151 1509.162 26.03743516 21.36741560 5(1) 1461.844 1417.807 21.54174741 20.37861401 6(1) 1384.207 1350.567 10.94773611 7.79459301 7(1) 1313.926 1280.611 23.29814537 21.19808663 8(1) 1275.693 1250.519 0.30937158 0.45974591 9(1) 1174.432 1147.788 14.89736942 19.05325276 10(1) 1134.683 1104.753 16.47076135 203.98567290 11(1) 1071.696 1454.327 36.64952564 879701.02381781 12(1) 992.101 976.466 18.51732053 18.03895440 13(1) 963.174 949.570 5.39013692 4.42295724 14(1) 904.597 887.295 9.45819026 9.23045488 15(1) 855.400 841.310 19.74087717 19.43220671 16(1) 698.867 686.617 42.70688629 40.74591241 17(1) 679.243 665.007 1.49404818 1.79964698 18(1) 535.029 536.069 77.02363613 76.02554652 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7303.932 6836.273 4.02951996 2(2) 6509.603 6182.315 0.95755846 3(2) 6496.165 6142.074 0.31733944 4(2) 3096.301 3012.183 0.33859540 5(2) 2923.687 2820.348 0.42184799 6(2) 2768.414 2696.999 0.44607192 7(2) 2627.851 2555.056 0.05393222 8(2) 2551.386 2498.088 0.06935716 9(2) 2348.864 2289.157 0.02225930 10(2) 2269.367 2204.571 0.11864053 11(2) 2143.392 2901.957 0.49639691 12(2) 1984.202 1951.452 0.03140738 13(2) 1926.348 1898.465 0.09389853 14(2) 1809.193 1769.479 2.72976395 15(2) 1710.801 1679.025 5.20463646 16(2) 1397.734 1375.996 0.29212194 17(2) 1358.487 1328.310 0.43629415 18(2) 1070.059 676.100 6177.79106490 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6906.767 6617.012 0.01003299 3(1) 1(1) 6900.048 6610.798 0.02333307 3(1) 2(1) 6502.884 6214.601 0.53040192 4(1) 1(1) 5200.116 4995.004 0.10162351 4(1) 2(1) 4802.952 4646.471 0.07457092 4(1) 3(1) 4796.233 4636.598 0.11888649 5(1) 1(1) 5113.809 4900.926 0.18316515 5(1) 2(1) 4716.645 4547.864 0.02380811 5(1) 3(1) 4709.926 4543.964 0.00895459 5(1) 4(1) 3009.994 2918.659 0.35179777 6(1) 1(1) 5036.173 4838.018 0.07674918 6(1) 2(1) 4639.008 4483.653 0.00174822 6(1) 3(1) 4632.290 4475.636 0.52908164 6(1) 4(1) 2932.358 2849.091 0.76779120 6(1) 5(1) 2846.051 2765.522 0.23169151 7(1) 1(1) 4965.891 4767.179 0.02011436 7(1) 2(1) 4568.727 4406.204 0.67731523 7(1) 3(1) 4562.008 4399.716 0.06862225 7(1) 4(1) 2862.076 2784.662 0.01999716 7(1) 5(1) 2775.769 2696.278 0.03786692 7(1) 6(1) 2698.133 2628.792 0.31084367 8(1) 1(1) 4927.659 4735.008 0.07064754 8(1) 2(1) 4530.494 4372.702 0.07850053 8(1) 3(1) 4523.776 4369.566 0.21213327 8(1) 4(1) 2823.844 2754.561 0.03258900 8(1) 5(1) 2737.537 2664.111 0.59673305 8(1) 6(1) 2659.900 2596.317 0.16701564 8(1) 7(1) 2589.619 2526.447 0.51824763 9(1) 1(1) 4826.398 4634.742 0.08011991 9(1) 2(1) 4429.233 4272.124 0.41511326 9(1) 3(1) 4422.514 4267.261 0.06025592 9(1) 4(1) 2722.582 2657.893 0.04693060 9(1) 5(1) 2636.275 2563.650 0.25433802 9(1) 6(1) 2558.639 2500.820 0.33766999 9(1) 7(1) 2488.357 2420.719 0.34743800 9(1) 8(1) 2450.125 2397.117 0.05943382 10(1) 1(1) 4786.649 4585.042 0.21076015 10(1) 2(1) 4389.485 4232.736 0.02683067 10(1) 3(1) 4382.766 4223.796 0.15935931 10(1) 4(1) 2682.834 2614.128 0.15511946 10(1) 5(1) 2596.527 2511.906 1.14383760 10(1) 6(1) 2518.890 2457.259 0.66262070 10(1) 7(1) 2448.609 2384.588 0.15700228 10(1) 8(1) 2410.376 2353.141 0.02658837 10(1) 9(1) 2309.115 2249.246 0.52231232 11(1) 1(1) 4723.662 4939.999 0.42466391 11(1) 2(1) 4326.497 4580.819 0.02250130 11(1) 3(1) 4319.779 4571.424 0.08153191 11(1) 4(1) 2619.847 2963.395 0.02483271 11(1) 5(1) 2533.540 2869.478 0.34598544 11(1) 6(1) 2455.903 2806.068 0.05862872 11(1) 7(1) 2385.622 2730.132 0.21702560 11(1) 8(1) 2347.389 2703.320 0.51118987 11(1) 9(1) 2246.128 2595.894 0.51445882 11(1) 10(1) 2206.379 2557.101 0.13097682 12(1) 1(1) 4644.067 4462.174 0.75730110 12(1) 2(1) 4246.903 4105.080 0.05805324 12(1) 3(1) 4240.184 4098.123 0.15511237 12(1) 4(1) 2540.252 2484.824 0.01613824 12(1) 5(1) 2453.945 2390.788 0.06373611 12(1) 6(1) 2376.308 2327.826 0.02998842 12(1) 7(1) 2306.027 2254.234 0.12375167 12(1) 8(1) 2267.794 2225.865 0.13731606 12(1) 9(1) 2166.533 2121.942 0.06136103 12(1) 10(1) 2126.785 2079.422 0.01160699 12(1) 11(1) 2063.797 2427.265 0.15676817 13(1) 1(1) 4615.140 4435.499 0.00906348 13(1) 2(1) 4217.976 4078.359 0.05608109 13(1) 3(1) 4211.257 4070.231 0.27807975 13(1) 4(1) 2511.325 2457.317 0.10804462 13(1) 5(1) 2425.018 2365.157 0.21264466 13(1) 6(1) 2347.381 2299.512 0.02951815 13(1) 7(1) 2277.100 2227.729 0.09385662 13(1) 8(1) 2238.867 2199.128 0.01458195 13(1) 9(1) 2137.606 2094.872 0.01472461 13(1) 10(1) 2097.858 2052.679 0.14372900 13(1) 11(1) 2034.870 2402.724 0.00385236 13(1) 12(1) 1955.275 1925.516 0.05184384 14(1) 1(1) 4556.563 4373.938 0.00285350 14(1) 2(1) 4159.398 4002.900 0.02894139 14(1) 3(1) 4152.679 4007.942 0.00499398 14(1) 4(1) 2452.747 2394.628 0.03650671 14(1) 5(1) 2366.440 2303.569 0.00309635 14(1) 6(1) 2288.804 2238.217 0.01549715 14(1) 7(1) 2218.522 2165.650 0.14156109 14(1) 8(1) 2180.290 2138.043 0.02011349 14(1) 9(1) 2079.028 2033.771 0.01734098 14(1) 10(1) 2039.280 1990.423 0.00232230 14(1) 11(1) 1976.293 2342.493 0.01280689 14(1) 12(1) 1896.698 1864.053 0.00003176 14(1) 13(1) 1867.771 1835.587 0.00127703 15(1) 1(1) 4507.366 4327.582 0.00450064 15(1) 2(1) 4110.202 3969.101 0.00196924 15(1) 3(1) 4103.483 3950.128 0.01112507 15(1) 4(1) 2403.551 2349.271 0.05368136 15(1) 5(1) 2317.244 2255.263 0.01534204 15(1) 6(1) 2239.607 2189.356 0.18800291 15(1) 7(1) 2169.326 2122.196 0.00759958 15(1) 8(1) 2131.094 2090.588 0.04018082 15(1) 9(1) 2029.832 1989.572 0.02285978 15(1) 10(1) 1990.084 1943.908 0.03675428 15(1) 11(1) 1927.096 2297.976 0.03067318 15(1) 12(1) 1847.502 1817.786 0.00535319 15(1) 13(1) 1818.575 1790.772 0.00527556 15(1) 14(1) 1759.997 1729.408 0.26940762 16(1) 1(1) 4350.833 4173.981 0.01623019 16(1) 2(1) 3953.668 3813.768 0.00064201 16(1) 3(1) 3946.949 3808.601 0.00034868 16(1) 4(1) 2247.017 2196.065 0.00000237 16(1) 5(1) 2160.710 2104.178 0.00012060 16(1) 6(1) 2083.074 2036.868 0.00178128 16(1) 7(1) 2012.792 1963.802 0.02987609 16(1) 8(1) 1974.560 1936.331 0.00018047 16(1) 9(1) 1873.299 1831.805 0.01708752 16(1) 10(1) 1833.550 1790.099 0.00038784 16(1) 11(1) 1770.563 2138.581 0.00000194 16(1) 12(1) 1690.968 1662.204 0.00576424 16(1) 13(1) 1662.041 1635.658 0.02199771 16(1) 14(1) 1603.463 1573.172 0.16299820 16(1) 15(1) 1554.267 1530.912 2.79546332 17(1) 1(1) 4331.209 4150.118 0.15828039 17(1) 2(1) 3934.045 3794.030 0.00005554 17(1) 3(1) 3927.326 3785.401 0.00054200 17(1) 4(1) 2227.394 2173.819 0.00575173 17(1) 5(1) 2141.087 2080.841 0.00336173 17(1) 6(1) 2063.450 2019.429 0.04563381 17(1) 7(1) 1993.169 1942.555 0.00100781 17(1) 8(1) 1954.936 1914.155 0.01414774 17(1) 9(1) 1853.675 1810.822 0.00433175 17(1) 10(1) 1813.927 1767.412 0.00083448 17(1) 11(1) 1750.939 2116.660 0.00764833 17(1) 12(1) 1671.345 1640.606 0.03085614 17(1) 13(1) 1642.418 1614.310 0.00611552 17(1) 14(1) 1583.840 1553.748 0.48282183 17(1) 15(1) 1534.644 1506.036 0.14321528 17(1) 16(1) 1378.110 1350.828 0.53864155 18(1) 1(1) 4186.995 4005.953 0.75826554 18(1) 2(1) 3789.831 3664.518 0.00006827 18(1) 3(1) 3783.112 3656.647 0.00120732 18(1) 4(1) 2083.180 2050.031 0.00424570 18(1) 5(1) 1996.873 1947.253 0.00371908 18(1) 6(1) 1919.236 1897.731 0.01872752 18(1) 7(1) 1848.955 1816.633 0.02150571 18(1) 8(1) 1810.722 1789.483 0.00146904 18(1) 9(1) 1709.461 1683.955 0.00195811 18(1) 10(1) 1669.713 1637.791 0.00625460 18(1) 11(1) 1606.725 2804.011 0.02935209 18(1) 12(1) 1527.131 1509.474 0.01537440 18(1) 13(1) 1498.204 1484.259 0.00098631 18(1) 14(1) 1439.626 1426.828 0.03989860 18(1) 15(1) 1390.430 1384.139 0.85505444 18(1) 16(1) 1233.896 1218.275 0.11211939 18(1) 17(1) 1214.273 1196.319 1.86877921 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3651.966 3487.610 88.68305580 76.03889735 2(1) 3254.801 3129.469 1.83879251 1.92909758 3(1) 3248.083 3122.479 1.57243584 3.21140162 4(1) 1548.151 1509.162 67.09534917 56.48373866 5(1) 1461.844 1417.807 58.78783065 57.34096023 6(1) 1384.207 1350.567 31.55227387 23.02420022 7(1) 1313.926 1280.611 70.73885272 66.03692718 8(1) 1275.693 1250.519 0.96747911 1.46667923 9(1) 1174.432 1147.788 50.60450562 66.22389137 10(1) 1134.683 1104.753 57.90904538 736.61714046 11(1) 1071.696 1454.327 136.42819924 *************** 12(1) 992.101 976.466 74.46111901 73.69901253 13(1) 963.174 949.570 22.32555936 18.58202212 14(1) 904.597 887.295 41.71194647 41.50138376 15(1) 855.400 841.310 92.06708673 92.14532079 16(1) 698.867 686.617 243.78720065 236.74300745 17(1) 679.243 665.007 8.77498941 10.79613812 18(1) 535.029 536.069 574.31989687 565.77821369 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7303.932 6836.273 2.35148013 2(2) 6509.603 6182.315 0.61790479 3(2) 6496.165 6142.074 0.20611823 4(2) 3096.301 3012.183 0.44844291 5(2) 2923.687 2820.348 0.59670629 6(2) 2768.414 2696.999 0.65982910 7(2) 2627.851 2555.056 0.08420837 8(2) 2551.386 2498.088 0.11076204 9(2) 2348.864 2289.157 0.03879210 10(2) 2269.367 2204.571 0.21469229 11(2) 2143.392 2901.957 0.68241029 12(2) 1984.202 1951.452 0.06420682 13(2) 1926.348 1898.465 0.19731657 14(2) 1809.193 1769.479 6.15441777 15(2) 1710.801 1679.025 12.36632687 16(2) 1397.734 1375.996 0.84694349 17(2) 1358.487 1328.310 1.31035023 18(2) 1070.059 676.100 36452.71076416 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6906.767 6617.012 0.00604889 3(1) 1(1) 6900.048 6610.798 0.01408073 3(1) 2(1) 6502.884 6214.601 0.34048598 4(1) 1(1) 5200.116 4995.004 0.08116443 4(1) 2(1) 4802.952 4646.471 0.06402560 4(1) 3(1) 4796.233 4636.598 0.10229172 5(1) 1(1) 5113.809 4900.926 0.14909810 5(1) 2(1) 4716.645 4547.864 0.02088454 5(1) 3(1) 4709.926 4543.964 0.00786173 5(1) 4(1) 3009.994 2918.659 0.48085831 6(1) 1(1) 5036.173 4838.018 0.06328687 6(1) 2(1) 4639.008 4483.653 0.00155550 6(1) 3(1) 4632.290 4475.636 0.47160170 6(1) 4(1) 2932.358 2849.091 1.07508844 6(1) 5(1) 2846.051 2765.522 0.33422610 7(1) 1(1) 4965.891 4767.179 0.01683264 7(1) 2(1) 4568.727 4406.204 0.61324447 7(1) 3(1) 4562.008 4399.716 0.06222253 7(1) 4(1) 2862.076 2784.662 0.02864858 7(1) 5(1) 2775.769 2696.278 0.05602769 7(1) 6(1) 2698.133 2628.792 0.47172968 8(1) 1(1) 4927.659 4735.008 0.05952286 8(1) 2(1) 4530.494 4372.702 0.07161931 8(1) 3(1) 4523.776 4369.566 0.19367693 8(1) 4(1) 2823.844 2754.561 0.04719826 8(1) 5(1) 2737.537 2664.111 0.89358374 8(1) 6(1) 2659.900 2596.317 0.25662964 8(1) 7(1) 2589.619 2526.447 0.81834138 9(1) 1(1) 4826.398 4634.742 0.06896398 9(1) 2(1) 4429.233 4272.124 0.38764136 9(1) 3(1) 4422.514 4267.261 0.05633236 9(1) 4(1) 2722.582 2657.893 0.07044108 9(1) 5(1) 2636.275 2563.650 0.39578554 9(1) 6(1) 2558.639 2500.820 0.53866341 9(1) 7(1) 2488.357 2420.719 0.57258546 9(1) 8(1) 2450.125 2397.117 0.09891266 10(1) 1(1) 4786.649 4585.042 0.18338024 10(1) 2(1) 4389.485 4232.736 0.02528820 10(1) 3(1) 4382.766 4223.796 0.15051575 10(1) 4(1) 2682.834 2614.128 0.23672645 10(1) 5(1) 2596.527 2511.906 1.81663763 10(1) 6(1) 2518.890 2457.259 1.07577510 10(1) 7(1) 2448.609 2384.588 0.26266363 10(1) 8(1) 2410.376 2353.141 0.04507660 10(1) 9(1) 2309.115 2249.246 0.92640475 11(1) 1(1) 4723.662 4939.999 0.34294611 11(1) 2(1) 4326.497 4580.819 0.01959620 11(1) 3(1) 4319.779 4571.424 0.07115141 11(1) 4(1) 2619.847 2963.395 0.03343043 11(1) 5(1) 2533.540 2869.478 0.48101915 11(1) 6(1) 2455.903 2806.068 0.08335268 11(1) 7(1) 2385.622 2730.132 0.31712812 11(1) 8(1) 2347.389 2703.320 0.75438338 11(1) 9(1) 2246.128 2595.894 0.79062600 11(1) 10(1) 2206.379 2557.101 0.20434026 12(1) 1(1) 4644.067 4462.174 0.67706362 12(1) 2(1) 4246.903 4105.080 0.05641729 12(1) 3(1) 4240.184 4098.123 0.15099717 12(1) 4(1) 2540.252 2484.824 0.02591003 12(1) 5(1) 2453.945 2390.788 0.10635352 12(1) 6(1) 2376.308 2327.826 0.05139376 12(1) 7(1) 2306.027 2254.234 0.21900774 12(1) 8(1) 2267.794 2225.865 0.24611033 12(1) 9(1) 2166.533 2121.942 0.11536299 12(1) 10(1) 2126.785 2079.422 0.02226817 12(1) 11(1) 2063.797 2427.265 0.25766069 13(1) 1(1) 4615.140 4435.499 0.00815192 13(1) 2(1) 4217.976 4078.359 0.05485781 13(1) 3(1) 4211.257 4070.231 0.27255722 13(1) 4(1) 2511.325 2457.317 0.17540796 13(1) 5(1) 2425.018 2365.157 0.35867572 13(1) 6(1) 2347.381 2299.512 0.05121073 13(1) 7(1) 2277.100 2227.729 0.16807768 13(1) 8(1) 2238.867 2199.128 0.02645285 13(1) 9(1) 2137.606 2094.872 0.02804102 13(1) 10(1) 2097.858 2052.679 0.27933853 13(1) 11(1) 2034.870 2402.724 0.00639632 13(1) 12(1) 1955.275 1925.516 0.10741314 14(1) 1(1) 4556.563 4373.938 0.00260263 14(1) 2(1) 4159.398 4002.900 0.02884377 14(1) 3(1) 4152.679 4007.942 0.00497087 14(1) 4(1) 2452.747 2394.628 0.06081938 14(1) 5(1) 2366.440 2303.569 0.00536236 14(1) 6(1) 2288.804 2238.217 0.02762212 14(1) 7(1) 2218.522 2165.650 0.26077321 14(1) 8(1) 2180.290 2138.043 0.03752999 14(1) 9(1) 2079.028 2033.771 0.03401567 14(1) 10(1) 2039.280 1990.423 0.00465459 14(1) 11(1) 1976.293 2342.493 0.02181086 14(1) 12(1) 1896.698 1864.053 0.00006798 14(1) 13(1) 1867.771 1835.587 0.00277545 15(1) 1(1) 4507.366 4327.582 0.00414893 15(1) 2(1) 4110.202 3969.101 0.00197931 15(1) 3(1) 4103.483 3950.128 0.01123567 15(1) 4(1) 2403.551 2349.271 0.09115863 15(1) 5(1) 2317.244 2255.263 0.02713897 15(1) 6(1) 2239.607 2189.356 0.34257500 15(1) 7(1) 2169.326 2122.196 0.01428603 15(1) 8(1) 2131.094 2090.588 0.07667570 15(1) 9(1) 2029.832 1989.572 0.04583738 15(1) 10(1) 1990.084 1943.908 0.07542920 15(1) 11(1) 1927.096 2297.976 0.05325013 15(1) 12(1) 1847.502 1817.786 0.01174836 15(1) 13(1) 1818.575 1790.772 0.01175265 15(1) 14(1) 1759.997 1729.408 0.62146947 16(1) 1(1) 4350.833 4173.981 0.01551245 16(1) 2(1) 3953.668 3813.768 0.00067158 16(1) 3(1) 3946.949 3808.601 0.00036523 16(1) 4(1) 2247.017 2196.065 0.00000431 16(1) 5(1) 2160.710 2104.178 0.00022865 16(1) 6(1) 2083.074 2036.868 0.00348881 16(1) 7(1) 2012.792 1963.802 0.06069229 16(1) 8(1) 1974.560 1936.331 0.00037182 16(1) 9(1) 1873.299 1831.805 0.03721407 16(1) 10(1) 1833.550 1790.099 0.00086434 16(1) 11(1) 1770.563 2138.581 0.00000361 16(1) 12(1) 1690.968 1662.204 0.01383454 16(1) 13(1) 1662.041 1635.658 0.05365281 16(1) 14(1) 1603.463 1573.172 0.41334629 16(1) 15(1) 1554.267 1530.912 7.28468707 17(1) 1(1) 4331.209 4150.118 0.15215076 17(1) 2(1) 3934.045 3794.030 0.00005840 17(1) 3(1) 3927.326 3785.401 0.00057120 17(1) 4(1) 2227.394 2173.819 0.01055559 17(1) 5(1) 2141.087 2080.841 0.00644512 17(1) 6(1) 2063.450 2019.429 0.09014995 17(1) 7(1) 1993.169 1942.555 0.00206973 17(1) 8(1) 1954.936 1914.155 0.02948610 17(1) 9(1) 1853.675 1810.822 0.00954321 17(1) 10(1) 1813.927 1767.412 0.00188359 17(1) 11(1) 1750.939 2116.660 0.01441527 17(1) 12(1) 1671.345 1640.606 0.07503171 17(1) 13(1) 1642.418 1614.310 0.01511311 17(1) 14(1) 1583.840 1553.748 1.23969196 17(1) 15(1) 1534.644 1506.036 0.37936870 17(1) 16(1) 1378.110 1350.828 1.59076962 18(1) 1(1) 4186.995 4005.953 0.75513199 18(1) 2(1) 3789.831 3664.518 0.00007432 18(1) 3(1) 3783.112 3656.647 0.00131719 18(1) 4(1) 2083.180 2050.031 0.00826222 18(1) 5(1) 1996.873 1947.253 0.00761939 18(1) 6(1) 1919.236 1897.731 0.03936888 18(1) 7(1) 1848.955 1816.633 0.04722740 18(1) 8(1) 1810.722 1789.483 0.00327503 18(1) 9(1) 1709.461 1683.955 0.00463888 18(1) 10(1) 1669.713 1637.791 0.01523520 18(1) 11(1) 1606.725 2804.011 0.04176060 18(1) 12(1) 1527.131 1509.474 0.04063311 18(1) 13(1) 1498.204 1484.259 0.00265101 18(1) 14(1) 1439.626 1426.828 0.11155610 18(1) 15(1) 1390.430 1384.139 2.46445840 18(1) 16(1) 1233.896 1218.275 0.36714952 18(1) 17(1) 1214.273 1196.319 6.23186892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000525 RMS 0.000000144 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. ITU= 0 Eigenvalues --- 0.00719 0.02439 0.03727 0.06656 0.07403 Eigenvalues --- 0.10786 0.10881 0.11832 0.23213 0.25635 Eigenvalues --- 0.34855 0.36895 0.37203 0.41483 0.45440 Eigenvalues --- 0.47549 0.51071 0.60437 Angle between quadratic step and forces= 33.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.55D-15 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49492 -0.00000 0.00000 -0.00000 -0.00000 2.49492 R2 2.57423 0.00000 0.00000 0.00000 0.00000 2.57424 R3 2.03772 0.00000 0.00000 -0.00000 -0.00000 2.03772 R4 2.56101 -0.00000 0.00000 -0.00000 -0.00000 2.56101 R5 2.54517 0.00000 0.00000 0.00000 0.00000 2.54518 R6 1.90400 0.00000 0.00000 0.00000 0.00000 1.90400 R7 2.48921 -0.00000 0.00000 -0.00000 -0.00000 2.48921 R8 2.03854 -0.00000 0.00000 -0.00000 -0.00000 2.03854 A1 2.00765 -0.00000 0.00000 -0.00000 -0.00000 2.00765 A2 2.12361 0.00000 0.00000 0.00000 0.00000 2.12361 A3 2.15192 -0.00000 0.00000 -0.00000 -0.00000 2.15192 A4 1.78009 0.00000 0.00000 0.00000 0.00000 1.78009 A5 1.92412 -0.00000 0.00000 -0.00000 -0.00000 1.92412 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.26220 0.00000 0.00000 0.00000 0.00000 2.26220 A8 1.91690 -0.00000 0.00000 -0.00000 -0.00000 1.91690 A9 2.15628 -0.00000 0.00000 -0.00000 -0.00000 2.15628 A10 2.21000 0.00000 0.00000 0.00000 0.00000 2.21001 A11 1.79601 0.00000 0.00000 0.00000 0.00000 1.79601 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.491167D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3622 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3552 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0076 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3172 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0788 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.0299 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.674 -DE/DX = 0.0 ! ! A3 A(5,1,8) 123.2961 -DE/DX = 0.0 ! ! A4 A(1,2,3) 101.9916 -DE/DX = 0.0 ! ! A5 A(2,3,4) 110.2441 -DE/DX = 0.0 ! ! A6 A(2,3,7) 120.1413 -DE/DX = 0.0 ! ! A7 A(4,3,7) 129.6147 -DE/DX = 0.0 ! ! A8 A(3,4,5) 109.8305 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.5456 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.6239 -DE/DX = 0.0 ! ! A11 A(1,5,4) 102.9039 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,5,4) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D12 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113130D+01 0.287547D+01 0.959154D+01 x 0.733044D+00 0.186321D+01 0.621501D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.861673D+00 0.219016D+01 0.730557D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.419890D+02 0.622213D+01 0.692306D+01 aniso 0.206618D+02 0.306176D+01 0.340667D+01 xx 0.496691D+02 0.736020D+01 0.818932D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.282868D+02 0.419167D+01 0.466387D+01 zx 0.896127D+00 0.132792D+00 0.147751D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.480112D+02 0.711453D+01 0.791598D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01039967 -0.00000001 0.31645203 7 -1.71569736 0.00000001 2.13760204 7 -0.25079420 -0.00000001 4.23827248 6 2.21167904 -0.00000003 3.59473710 7 2.43661218 -0.00000003 1.11571218 1 3.73116427 -0.00000005 4.95371719 1 -1.05451871 0.00000000 5.96432354 1 -0.54493064 -0.00000000 -1.64990871 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113130D+01 0.287547D+01 0.959154D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113130D+01 0.287547D+01 0.959154D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.419890D+02 0.622213D+01 0.692306D+01 aniso 0.206618D+02 0.306176D+01 0.340667D+01 xx 0.480885D+02 0.712597D+01 0.792872D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.282868D+02 0.419167D+01 0.466387D+01 zx 0.961843D+00 0.142530D+00 0.158586D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.495918D+02 0.734875D+01 0.817659D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C2H3N3\BESSELMAN\04-Dec -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H3N3 124-triazole Cs\\0,1\C,0.1043164362,-0.0000000047 ,0.1311142684\N,0.0414369193,0.0000000047,1.4498710422\N,1.3521749482, -0.0000000037,1.7942617942\C,2.1240314409,-0.0000000174,0.6905237214\N ,1.3646606326,-0.0000000185,-0.3857928393\H,3.2024513001,-0.0000000261 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KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 5 hours 54 minutes 12.3 seconds. Elapsed time: 0 days 0 hours 30 minutes 21.3 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 4 14:17:25 2021.