From 09aea35a74c82c220da7aa0825703e3fe2d84e97 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Fri, 29 Nov 2024 18:21:08 -0500 Subject: [PATCH] Gaussian: add file from https://github.com/cclib/cclib/issues/1504 --- Gaussian/Gaussian09/1504.log | 16941 +++++++++++++++++++++++++++++++++ regressionfiles.yaml | 1 + 2 files changed, 16942 insertions(+) create mode 100644 Gaussian/Gaussian09/1504.log diff --git a/Gaussian/Gaussian09/1504.log b/Gaussian/Gaussian09/1504.log new file mode 100644 index 0000000..ada54bf --- /dev/null +++ b/Gaussian/Gaussian09/1504.log @@ -0,0 +1,16941 @@ + Entering Link 1 = C:\G09W\l1.exe PID= 7764. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 + 11-Nov-2024 + ****************************************** + ----------------------------------------------------------- + #p opt freq b3lyp/6-31+g pop=(mk,hirshfeld,regular) gfinput + ----------------------------------------------------------- + 1/14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=10,11=2,16=1,24=10,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/15=8,20=1,28=1,79=1/1,2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/15=8,19=2,20=1,28=1,79=1/1,2; + 99/9=1/99; + Leave Link 1 at Mon Nov 11 12:06:46 2024, MaxMem= 0 cpu: 0.0 + (Enter C:\G09W\l101.exe) + ------ + C5NHF4 + ------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.09009 0.08603 -1.41303 + C 0.09009 1.28437 -0.70059 + C 0.09009 1.22827 0.69421 + N 0.09009 0.08603 1.39324 + C 0.09009 -1.05622 0.69421 + C 0.09009 -1.11232 -0.70059 + H 0.09009 -1.97432 1.27937 + F 0.09009 -2.33106 -1.34795 + F 0.09009 0.08603 -2.79303 + F 0.09009 2.50311 -1.34795 + F 0.09009 2.392 1.43593 + + NAtoms= 11 NQM= 11 NQMF= 0 NMic= 0 NMicF= 0 NTot= 11. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 14 12 12 1 19 19 19 + AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 + NucSpn= 0 0 0 2 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 2.7928460 2.6288670 2.6288670 2.6288670 + + Atom 11 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + Leave Link 101 at Mon Nov 11 12:06:46 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3941 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3941 estimate D2E/DX2 ! + ! R3 R(1,9) 1.38 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3959 estimate D2E/DX2 ! + ! R5 R(2,10) 1.38 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3392 estimate D2E/DX2 ! + ! R7 R(3,11) 1.38 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3392 estimate D2E/DX2 ! + ! R9 R(5,6) 1.3959 estimate D2E/DX2 ! + ! R10 R(5,7) 1.0887 estimate D2E/DX2 ! + ! R11 R(6,8) 1.38 estimate D2E/DX2 ! + ! A1 A(2,1,6) 118.5351 estimate D2E/DX2 ! + ! A2 A(2,1,9) 120.7324 estimate D2E/DX2 ! + ! A3 A(6,1,9) 120.7324 estimate D2E/DX2 ! + ! A4 A(1,2,3) 118.4291 estimate D2E/DX2 ! + ! A5 A(1,2,10) 121.2914 estimate D2E/DX2 ! + ! A6 A(3,2,10) 120.2795 estimate D2E/DX2 ! + ! A7 A(2,3,4) 123.769 estimate D2E/DX2 ! + ! A8 A(2,3,11) 120.2087 estimate D2E/DX2 ! + ! A9 A(4,3,11) 116.0222 estimate D2E/DX2 ! + ! A10 A(3,4,5) 117.0685 estimate D2E/DX2 ! + ! A11 A(4,5,6) 123.769 estimate D2E/DX2 ! + ! A12 A(4,5,7) 116.0222 estimate D2E/DX2 ! + ! A13 A(6,5,7) 120.2087 estimate D2E/DX2 ! + ! A14 A(1,6,5) 118.4291 estimate D2E/DX2 ! + ! A15 A(1,6,8) 121.2914 estimate D2E/DX2 ! + ! A16 A(5,6,8) 120.2795 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! + ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! + ! D4 D(9,1,2,10) 0.0 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! + ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! + ! D7 D(9,1,6,5) 180.0 estimate D2E/DX2 ! + ! D8 D(9,1,6,8) 0.0 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! + ! D11 D(10,2,3,4) 180.0 estimate D2E/DX2 ! + ! D12 D(10,2,3,11) 0.0 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D14 D(11,3,4,5) 180.0 estimate D2E/DX2 ! + ! D15 D(3,4,5,6) 0.0 estimate D2E/DX2 ! + ! D16 D(3,4,5,7) 180.0 estimate D2E/DX2 ! + ! D17 D(4,5,6,1) 0.0 estimate D2E/DX2 ! + ! D18 D(4,5,6,8) 180.0 estimate D2E/DX2 ! + ! D19 D(7,5,6,1) 180.0 estimate D2E/DX2 ! + ! D20 D(7,5,6,8) 0.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 57 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:06:46 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.086025 -1.413030 + 2 6 0 0.090091 1.284372 -0.700586 + 3 6 0 0.090091 1.228271 0.694210 + 4 7 0 0.090091 0.086025 1.393240 + 5 6 0 0.090091 -1.056221 0.694210 + 6 6 0 0.090091 -1.112322 -0.700586 + 7 1 0 0.090091 -1.974319 1.279374 + 8 9 0 0.090091 -2.331058 -1.347951 + 9 9 0 0.090091 0.086025 -2.793030 + 10 9 0 0.090091 2.503109 -1.347951 + 11 9 0 0.090091 2.391996 1.435928 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.394135 0.000000 + 3 C 2.396912 1.395924 0.000000 + 4 N 2.806270 2.412497 1.339167 0.000000 + 5 C 2.396912 2.724671 2.284492 1.339167 0.000000 + 6 C 1.394135 2.396694 2.724671 2.412497 1.395924 + 7 H 3.390289 3.813045 3.255610 2.063488 1.088724 + 8 F 2.417960 3.672931 4.103565 3.654644 2.407412 + 9 F 1.380000 2.411298 3.669546 4.186270 3.669546 + 10 F 2.417960 1.380000 2.407412 3.654644 4.103565 + 11 F 3.665250 2.406558 1.380000 2.306366 3.527087 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.159463 0.000000 + 8 F 1.380000 2.651433 0.000000 + 9 F 2.411298 4.563934 2.816123 0.000000 + 10 F 3.672931 5.191358 4.834167 2.816123 0.000000 + 11 F 4.104258 4.369120 5.482447 4.816802 2.786095 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.953575 -0.252613 0.000000 + 2 6 0 0.241131 0.945734 0.000000 + 3 6 0 -1.153665 0.889633 0.000000 + 4 7 0 -1.852695 -0.252613 0.000000 + 5 6 0 -1.153665 -1.394859 0.000000 + 6 6 0 0.241131 -1.450960 0.000000 + 7 1 0 -1.738829 -2.312957 0.000000 + 8 9 0 0.888496 -2.669697 0.000000 + 9 9 0 2.333575 -0.252613 0.000000 + 10 9 0 0.888496 2.164470 0.000000 + 11 9 0 -1.895383 2.053357 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0352866 1.1747794 0.7448485 + Leave Link 202 at Mon Nov 11 12:06:46 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l301.exe) + Standard basis: 6-31+G (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set in the form of general basis input (Overlap normalization): + 1 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 2 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 3 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 4 0 + S 6 1.00 0.000000000000 + 0.4173511460D+04 0.1834772160D-02 + 0.6274579110D+03 0.1399462700D-01 + 0.1429020930D+03 0.6858655181D-01 + 0.4023432930D+02 0.2322408730D+00 + 0.1282021290D+02 0.4690699481D+00 + 0.4390437010D+01 0.3604551991D+00 + SP 3 1.00 0.000000000000 + 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 + 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 + 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 + SP 1 1.00 0.000000000000 + 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 5 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 6 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 7 0 + S 3 1.00 0.000000000000 + 0.1873113696D+02 0.3349460434D-01 + 0.2825394365D+01 0.2347269535D+00 + 0.6401216923D+00 0.8137573261D+00 + S 1 1.00 0.000000000000 + 0.1612777588D+00 0.1000000000D+01 + **** + 8 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + 9 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + 10 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + 11 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + + There are 102 symmetry adapted basis functions of A' symmetry. + There are 30 symmetry adapted basis functions of A" symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 132 basis functions, 264 primitive gaussians, 132 cartesian basis functions + 37 alpha electrons 37 beta electrons + nuclear repulsion energy 519.8760666348 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Mon Nov 11 12:06:46 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 132 RedAO= T NBF= 102 30 + NBsUse= 132 1.00D-06 NBFU= 102 30 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 708 NPtTot= 90526 NUsed= 93835 NTot= 93851 + NSgBfM= 131 131 131 131 131 NAtAll= 11 11. + Leave Link 302 at Mon Nov 11 12:06:46 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Nov 11 12:06:46 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -645.101668341545 + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Nov 11 12:06:47 2024, MaxMem= 33554432 cpu: 1.0 + (Enter C:\G09W\l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 93734 words used for storage of precomputed grid. + IEnd= 165779 IEndB= 165779 NGot= 33554432 MDV= 33422850 + LenX= 33422850 LenY= 33404985 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + E= -644.980850526552 + DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -644.980850526552 IErMin= 1 ErrMin= 2.93D-02 + ErrMax= 2.93D-02 EMaxC= 1.00D-01 BMatC= 1.02D-01 BMatP= 1.02D-01 + IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.157 Goal= None Shift= 0.000 + GapD= 0.157 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.67D-02 MaxDP=1.15D+00 OVMax= 2.90D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.16D-02 CP: 1.14D+00 + E= -644.985696761779 Delta-E= -0.004846235227 Rises=F Damp=T + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -644.985696761779 IErMin= 2 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 1.02D-01 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: 0.300D+00 0.700D+00 + Coeff-En: 0.480D+00 0.520D+00 + Coeff: 0.327D+00 0.673D+00 + Gap= 0.271 Goal= None Shift= 0.000 + RMSDP=8.80D-03 MaxDP=1.87D-01 DE=-4.85D-03 OVMax= 1.87D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.09D-03 CP: 1.14D+00 1.11D+00 + E= -645.071381345357 Delta-E= -0.085684583577 Rises=F Damp=F + DIIS: error= 5.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -645.071381345357 IErMin= 3 ErrMin= 5.55D-03 + ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 5.04D-03 BMatP= 2.63D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02 + Coeff-Com: 0.903D-01 0.302D+00 0.608D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.853D-01 0.285D+00 0.629D+00 + Gap= 0.227 Goal= None Shift= 0.000 + RMSDP=2.26D-03 MaxDP=6.38D-02 DE=-8.57D-02 OVMax= 3.46D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.07D-03 CP: 1.14D+00 1.17D+00 8.43D-01 + E= -645.074592740310 Delta-E= -0.003211394953 Rises=F Damp=F + DIIS: error= 2.98D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -645.074592740310 IErMin= 4 ErrMin= 2.98D-03 + ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 5.04D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 2.98D-02 + Coeff-Com: 0.132D-01 0.745D-01 0.387D+00 0.526D+00 + Coeff-En: 0.000D+00 0.000D+00 0.267D+00 0.733D+00 + Coeff: 0.128D-01 0.723D-01 0.383D+00 0.532D+00 + Gap= 0.224 Goal= None Shift= 0.000 + RMSDP=1.01D-03 MaxDP=3.32D-02 DE=-3.21D-03 OVMax= 1.22D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.60D-04 CP: 1.13D+00 1.13D+00 8.96D-01 8.70D-01 + E= -645.076026568548 Delta-E= -0.001433828238 Rises=F Damp=F + DIIS: error= 8.40D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -645.076026568548 IErMin= 5 ErrMin= 8.40D-04 + ErrMax= 8.40D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.88D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.40D-03 + Coeff-Com: 0.148D-02 0.102D-01 0.146D+00 0.292D+00 0.550D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.146D-02 0.101D-01 0.144D+00 0.290D+00 0.554D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.46D-04 MaxDP=1.22D-02 DE=-1.43D-03 OVMax= 3.34D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.43D-04 CP: 1.13D+00 1.12D+00 8.87D-01 8.95D-01 7.58D-01 + E= -645.076137268236 Delta-E= -0.000110699688 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -645.076137268236 IErMin= 6 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: 0.123D-03 0.703D-03 0.559D-01 0.123D+00 0.309D+00 0.511D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.123D-03 0.702D-03 0.558D-01 0.123D+00 0.308D+00 0.512D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=5.59D-05 MaxDP=8.85D-04 DE=-1.11D-04 OVMax= 1.10D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.85D-05 CP: 1.13D+00 1.12D+00 8.89D-01 8.90D-01 7.74D-01 + CP: 8.55D-01 + E= -645.076145462562 Delta-E= -0.000008194327 Rises=F Damp=F + DIIS: error= 4.79D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -645.076145462562 IErMin= 7 ErrMin= 4.79D-05 + ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 8.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-04-0.153D-02 0.566D-04 0.241D-02 0.489D-01 0.196D+00 + Coeff-Com: 0.754D+00 + Coeff: 0.273D-04-0.153D-02 0.566D-04 0.241D-02 0.489D-01 0.196D+00 + Coeff: 0.754D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=2.33D-05 MaxDP=5.93D-04 DE=-8.19D-06 OVMax= 3.45D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.01D-06 CP: 1.13D+00 1.12D+00 8.90D-01 8.90D-01 7.78D-01 + CP: 8.48D-01 7.84D-01 + E= -645.076145907630 Delta-E= -0.000000445068 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -645.076145907630 IErMin= 8 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 4.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.571D-04-0.939D-03-0.692D-03-0.485D-03 0.219D-01 0.961D-01 + Coeff-Com: 0.413D+00 0.471D+00 + Coeff: 0.571D-04-0.939D-03-0.692D-03-0.485D-03 0.219D-01 0.961D-01 + Coeff: 0.413D+00 0.471D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=5.18D-06 MaxDP=1.34D-04 DE=-4.45D-07 OVMax= 1.30D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.94D-06 CP: 1.13D+00 1.12D+00 8.90D-01 8.89D-01 7.81D-01 + CP: 8.47D-01 8.29D-01 9.27D-01 + E= -645.076145949480 Delta-E= -0.000000041850 Rises=F Damp=F + DIIS: error= 6.80D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -645.076145949480 IErMin= 9 ErrMin= 6.80D-06 + ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 4.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.579D-04-0.572D-04-0.479D-03-0.149D-02-0.660D-02-0.190D-01 + Coeff-Com: -0.369D-01 0.219D+00 0.845D+00 + Coeff: 0.579D-04-0.572D-04-0.479D-03-0.149D-02-0.660D-02-0.190D-01 + Coeff: -0.369D-01 0.219D+00 0.845D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=2.33D-06 MaxDP=5.07D-05 DE=-4.18D-08 OVMax= 5.20D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.12D-07 CP: 1.13D+00 1.12D+00 8.91D-01 8.89D-01 7.81D-01 + CP: 8.47D-01 8.27D-01 9.86D-01 9.26D-01 + E= -645.076145955921 Delta-E= -0.000000006441 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -645.076145955921 IErMin=10 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 5.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.285D-04-0.154D-04-0.201D-03-0.639D-03-0.350D-02-0.108D-01 + Coeff-Com: -0.260D-01 0.101D+00 0.423D+00 0.517D+00 + Coeff: 0.285D-04-0.154D-04-0.201D-03-0.639D-03-0.350D-02-0.108D-01 + Coeff: -0.260D-01 0.101D+00 0.423D+00 0.517D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=1.91D-05 DE=-6.44D-09 OVMax= 8.08D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.04D-07 CP: 1.13D+00 1.12D+00 8.91D-01 8.89D-01 7.81D-01 + CP: 8.48D-01 8.29D-01 9.89D-01 9.12D-01 8.19D-01 + E= -645.076145956113 Delta-E= -0.000000000193 Rises=F Damp=F + DIIS: error= 5.35D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -645.076145956113 IErMin=11 ErrMin= 5.35D-07 + ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 2.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-05 0.771D-05-0.107D-04-0.404D-04-0.671D-03-0.228D-02 + Coeff-Com: -0.788D-02 0.856D-02 0.490D-01 0.307D+00 0.647D+00 + Coeff: 0.292D-05 0.771D-05-0.107D-04-0.404D-04-0.671D-03-0.228D-02 + Coeff: -0.788D-02 0.856D-02 0.490D-01 0.307D+00 0.647D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=4.01D-06 DE=-1.93D-10 OVMax= 2.89D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.28D-08 CP: 1.13D+00 1.12D+00 8.91D-01 8.89D-01 7.81D-01 + CP: 8.47D-01 8.29D-01 9.91D-01 9.18D-01 8.40D-01 + CP: 8.67D-01 + E= -645.076145956157 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 5.81D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -645.076145956157 IErMin=12 ErrMin= 5.81D-08 + ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 4.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.759D-06 0.135D-05 0.790D-05 0.202D-04 0.816D-04 0.192D-03 + Coeff-Com: 0.381D-03-0.253D-02-0.139D-01 0.252D-01 0.634D-01 0.927D+00 + Coeff: -0.759D-06 0.135D-05 0.790D-05 0.202D-04 0.816D-04 0.192D-03 + Coeff: 0.381D-03-0.253D-02-0.139D-01 0.252D-01 0.634D-01 0.927D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=3.40D-08 MaxDP=1.12D-06 DE=-4.34D-11 OVMax= 5.18D-07 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.09D-08 CP: 1.13D+00 1.12D+00 8.91D-01 8.89D-01 7.81D-01 + CP: 8.47D-01 8.29D-01 9.90D-01 9.16D-01 8.45D-01 + CP: 8.66D-01 1.06D+00 + E= -645.076145956153 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 3.82D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -645.076145956157 IErMin=13 ErrMin= 3.82D-08 + ErrMax= 3.82D-08 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 3.50D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-06 0.467D-06 0.442D-05 0.110D-04 0.664D-04 0.174D-03 + Coeff-Com: 0.493D-03-0.163D-02-0.940D-02-0.176D-02-0.154D-02 0.575D+00 + Coeff-Com: 0.438D+00 + Coeff: -0.512D-06 0.467D-06 0.442D-05 0.110D-04 0.664D-04 0.174D-03 + Coeff: 0.493D-03-0.163D-02-0.940D-02-0.176D-02-0.154D-02 0.575D+00 + Coeff: 0.438D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=7.44D-09 MaxDP=1.62D-07 DE= 3.18D-12 OVMax= 2.00D-07 + + SCF Done: E(RB3LYP) = -645.076145956 A.U. after 13 cycles + Convg = 0.7437D-08 -V/T = 2.0054 + KE= 6.415906666779D+02 PE=-2.560492890333D+03 EE= 7.539500110642D+02 + Leave Link 502 at Mon Nov 11 12:07:06 2024, MaxMem= 33554432 cpu: 19.0 + (Enter C:\G09W\l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + 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') (A') (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') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -24.78053 -24.77359 -24.77281 -24.75913 -14.41712 + Alpha occ. eigenvalues -- -10.37555 -10.36898 -10.36149 -10.35351 -10.29914 + Alpha occ. eigenvalues -- -1.29396 -1.28293 -1.27690 -1.26748 -1.04137 + Alpha occ. eigenvalues -- -0.89699 -0.84107 -0.72844 -0.71543 -0.63257 + Alpha occ. eigenvalues -- -0.62369 -0.59764 -0.57330 -0.55799 -0.55584 + Alpha occ. eigenvalues -- -0.51759 -0.51206 -0.50332 -0.48934 -0.47053 + Alpha occ. eigenvalues -- -0.46910 -0.44725 -0.43578 -0.42882 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0.00000 0.00125 + 116 117 118 119 120 + 116 4S 0.01611 + 117 4PX 0.00000 0.00204 + 118 4PY 0.00000 0.00000 0.00277 + 119 4PZ 0.00000 0.00000 0.00000 0.01541 + 120 11 F 1S 0.00003 -0.00001 0.00000 0.00000 2.09668 + 121 2S -0.00017 0.00013 -0.00001 0.00000 -0.04726 + 122 2PX -0.00013 0.00031 -0.00001 0.00000 0.00000 + 123 2PY 0.00001 0.00001 0.00001 0.00000 0.00000 + 124 2PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 125 3S -0.00106 0.00053 -0.00007 0.00000 -0.05637 + 126 3PX -0.00067 0.00120 -0.00006 0.00000 0.00000 + 127 3PY 0.00005 0.00004 -0.00010 0.00000 0.00000 + 128 3PZ 0.00000 0.00000 0.00000 0.00131 0.00000 + 129 4S -0.00249 0.00063 -0.00011 0.00000 0.00011 + 130 4PX -0.00085 0.00046 -0.00004 0.00000 0.00000 + 131 4PY 0.00007 0.00000 -0.00045 0.00000 0.00000 + 132 4PZ 0.00000 0.00000 0.00000 0.00178 0.00000 + 121 122 123 124 125 + 121 2S 0.53789 + 122 2PX 0.00000 0.81944 + 123 2PY 0.00000 0.00000 0.71796 + 124 2PZ 0.00000 0.00000 0.00000 0.87787 + 125 3S 0.47894 0.00000 0.00000 0.00000 0.75630 + 126 3PX 0.00000 0.24903 0.00000 0.00000 0.00000 + 127 3PY 0.00000 0.00000 0.21562 0.00000 0.00000 + 128 3PZ 0.00000 0.00000 0.00000 0.27981 0.00000 + 129 4S 0.01176 0.00000 0.00000 0.00000 0.05382 + 130 4PX 0.00000 0.00622 0.00000 0.00000 0.00000 + 131 4PY 0.00000 0.00000 0.00523 0.00000 0.00000 + 132 4PZ 0.00000 0.00000 0.00000 0.01619 0.00000 + 126 127 128 129 130 + 126 3PX 0.30610 + 127 3PY 0.00000 0.26678 + 128 3PZ 0.00000 0.00000 0.35814 + 129 4S 0.00000 0.00000 0.00000 0.07500 + 130 4PX 0.01664 0.00000 0.00000 0.00000 0.00441 + 131 4PY 0.00000 0.01802 0.00000 0.00000 0.00000 + 132 4PZ 0.00000 0.00000 0.04321 0.00000 0.00000 + 131 132 + 131 4PY 0.01310 + 132 4PZ 0.00000 0.01603 + Gross orbital populations: + 1 + 1 1 C 1S 1.99706 + 2 2S 0.71112 + 3 2PX 0.58362 + 4 2PY 0.80512 + 5 2PZ 0.65295 + 6 3S 0.45356 + 7 3PX -0.05675 + 8 3PY 0.18642 + 9 3PZ 0.38947 + 10 4S 0.21310 + 11 4PX -0.00008 + 12 4PY 0.13125 + 13 4PZ 0.01649 + 14 2 C 1S 1.99701 + 15 2S 0.70429 + 16 2PX 0.74454 + 17 2PY 0.63119 + 18 2PZ 0.68019 + 19 3S 0.43630 + 20 3PX 0.09644 + 21 3PY -0.06843 + 22 3PZ 0.40436 + 23 4S -0.33944 + 24 4PX 0.05271 + 25 4PY -0.02516 + 26 4PZ 0.00945 + 27 3 C 1S 1.99697 + 28 2S 0.71260 + 29 2PX 0.72638 + 30 2PY 0.66004 + 31 2PZ 0.64986 + 32 3S 0.35214 + 33 3PX 0.20357 + 34 3PY -0.00909 + 35 3PZ 0.37086 + 36 4S 0.22757 + 37 4PX 0.07497 + 38 4PY 0.03252 + 39 4PZ 0.03682 + 40 4 N 1S 1.99787 + 41 2S 0.81141 + 42 2PX 0.96815 + 43 2PY 0.77374 + 44 2PZ 0.68463 + 45 3S 1.05043 + 46 3PX 0.37405 + 47 3PY 0.15019 + 48 3PZ 0.46437 + 49 4S -0.00504 + 50 4PX -0.08921 + 51 4PY -0.01912 + 52 4PZ -0.02508 + 53 5 C 1S 1.99710 + 54 2S 0.71132 + 55 2PX 0.75471 + 56 2PY 0.76283 + 57 2PZ 0.58521 + 58 3S 0.48487 + 59 3PX 0.18673 + 60 3PY 0.18327 + 61 3PZ 0.37161 + 62 4S 0.13979 + 63 4PX 0.07056 + 64 4PY -0.02193 + 65 4PZ 0.02168 + 66 6 C 1S 1.99702 + 67 2S 0.70707 + 68 2PX 0.76593 + 69 2PY 0.61911 + 70 2PZ 0.66330 + 71 3S 0.44108 + 72 3PX 0.09977 + 73 3PY -0.06431 + 74 3PZ 0.40035 + 75 4S -0.29519 + 76 4PX 0.01398 + 77 4PY 0.00127 + 78 4PZ 0.01952 + 79 7 H 1S 0.53112 + 80 2S 0.23997 + 81 8 F 1S 1.99739 + 82 2S 0.93916 + 83 2PX 1.14256 + 84 2PY 0.95989 + 85 2PZ 1.18529 + 86 3S 1.09865 + 87 3PX 0.64413 + 88 3PY 0.56322 + 89 3PZ 0.67966 + 90 4S 0.03385 + 91 4PX 0.02179 + 92 4PY -0.00439 + 93 4PZ 0.04111 + 94 9 F 1S 1.99740 + 95 2S 0.94114 + 96 2PX 0.89081 + 97 2PY 1.21175 + 98 2PZ 1.18127 + 99 3S 1.09701 + 100 3PX 0.52904 + 101 3PY 0.66927 + 102 3PZ 0.67854 + 103 4S 0.01484 + 104 4PX -0.01938 + 105 4PY 0.02304 + 106 4PZ 0.03849 + 107 10 F 1S 1.99741 + 108 2S 0.94046 + 109 2PX 1.14192 + 110 2PY 0.95762 + 111 2PZ 1.18509 + 112 3S 1.10003 + 113 3PX 0.63918 + 114 3PY 0.56124 + 115 3PZ 0.67895 + 116 4S 0.02892 + 117 4PX 0.01466 + 118 4PY -0.00575 + 119 4PZ 0.03910 + 120 11 F 1S 1.99738 + 121 2S 0.94131 + 122 2PX 1.11188 + 123 2PY 0.99834 + 124 2PZ 1.17689 + 125 3S 1.08441 + 126 3PX 0.62596 + 127 3PY 0.56660 + 128 3PZ 0.67813 + 129 4S -0.03115 + 130 4PX 0.02098 + 131 4PY -0.01262 + 132 4PZ 0.04143 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 13.634423 -3.245515 -0.620592 -0.006561 -0.534342 -3.174451 + 2 C -3.245515 13.631914 -1.951303 -0.000383 -1.458158 -1.382932 + 3 C -0.620592 -1.951303 9.617436 -0.079530 0.586516 -1.766645 + 4 N -0.006561 -0.000383 -0.079530 7.570832 -0.528299 0.510995 + 5 C -0.534342 -1.458158 0.586516 -0.528299 9.132538 -1.426026 + 6 C -3.174451 -1.382932 -1.766645 0.510995 -1.426026 12.773778 + 7 H 0.057063 -0.017653 0.027285 -0.098598 0.496110 -0.200865 + 8 F -0.306786 -0.004004 0.007681 0.004463 -0.164340 0.457673 + 9 F 0.594110 -0.316677 0.023256 -0.006485 0.034774 -0.352267 + 10 F -0.320094 0.520056 -0.226430 0.012738 -0.010749 0.012901 + 11 F 0.006070 -0.451891 0.417549 -0.242785 0.119720 -0.083274 + 7 8 9 10 11 + 1 C 0.057063 -0.306786 0.594110 -0.320094 0.006070 + 2 C -0.017653 -0.004004 -0.316677 0.520056 -0.451891 + 3 C 0.027285 0.007681 0.023256 -0.226430 0.417549 + 4 N -0.098598 0.004463 -0.006485 0.012738 -0.242785 + 5 C 0.496110 -0.164340 0.034774 -0.010749 0.119720 + 6 C -0.200865 0.457673 -0.352267 0.012901 -0.083274 + 7 H 0.505498 0.001517 -0.000161 -0.000023 0.000918 + 8 F 0.001517 9.300468 0.005563 -0.000010 0.000101 + 9 F -0.000161 0.005563 9.268108 0.002520 0.000475 + 10 F -0.000023 -0.000010 0.002520 9.282911 0.004995 + 11 F 0.000918 0.000101 0.000475 0.004995 9.427647 + Mulliken atomic charges: + 1 + 1 C -0.083326 + 2 C 0.676546 + 3 C -0.035224 + 4 N -0.136388 + 5 C -0.247743 + 6 C 0.631111 + 7 H 0.228908 + 8 F -0.302327 + 9 F -0.253217 + 10 F -0.278815 + 11 F -0.199525 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.083326 + 2 C 0.676546 + 3 C -0.035224 + 4 N -0.136388 + 5 C -0.018835 + 6 C 0.631111 + 8 F -0.302327 + 9 F -0.253217 + 10 F -0.278815 + 11 F -0.199525 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 1309.8553 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1912 Y= -1.8323 Z= 0.0000 Tot= 1.8422 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -63.8054 YY= -59.7999 ZZ= -52.3758 + XY= 5.1504 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.1450 YY= -1.1396 ZZ= 6.2846 + XY= 5.1504 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 23.2761 YYY= 0.6086 ZZZ= 0.0000 XYY= -4.5257 + XXY= -4.7425 XXZ= 0.0000 XZZ= 5.9787 YZZ= 3.9235 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -688.8084 YYYY= -798.9695 ZZZZ= -47.2217 XXXY= 75.1497 + XXXZ= 0.0000 YYYX= 94.9543 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -233.8705 XXZZ= -110.3659 YYZZ= -130.4995 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.0691 + N-N= 5.198760666348D+02 E-N=-2.560492888855D+03 KE= 6.415906666779D+02 + Symmetry A' KE= 6.087516460211D+02 + Symmetry A" KE= 3.283902065676D+01 + There are a total of 89796 grid points. + ElSum from density= 74.0000851060 + ElSum from atomic densities= 74.0000523521 + Hirshfeld populations (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 C 0.000019 2.950702 2.950702 -0.311731 0.003405 0.000000 + 2 C 0.000020 2.959898 2.959898 -0.135122 -0.270329 0.000000 + 3 C 0.000021 2.928302 2.928302 0.109711 -0.253880 0.000000 + 4 N 0.000218 3.568032 3.568032 1.872434 -0.022991 0.000000 + 5 C 0.000016 2.984320 2.984320 0.161939 0.340178 0.000000 + 6 C 0.000019 2.957670 2.957670 -0.138032 0.250273 0.000000 + 7 H 0.000041 0.462989 0.462989 0.633509 0.949849 0.000000 + 8 F 0.000274 4.548092 4.548092 -0.709324 1.309840 0.000000 + 9 F 0.000341 4.542199 4.542199 -1.481968 -0.000138 0.000000 + 10 F 0.000337 4.545424 4.545424 -0.703904 -1.310215 0.000000 + 11 F 0.000600 4.552252 4.552252 0.834236 -1.228745 0.000000 + Tot 0.001907 36.999880 36.999880 0.131748 -0.232753 0.000000 + Hirshfeld spin densities, charges and dipoles using IRadAn= 4: + 1 2 3 4 5 + 1 C 0.000000 0.098595 -0.311731 0.003405 0.000000 + 2 C 0.000000 0.080204 -0.135122 -0.270329 0.000000 + 3 C 0.000000 0.143397 0.109711 -0.253880 0.000000 + 4 N 0.000000 -0.136064 1.872434 -0.022991 0.000000 + 5 C 0.000000 0.031360 0.161939 0.340178 0.000000 + 6 C 0.000000 0.084659 -0.138032 0.250273 0.000000 + 7 H 0.000000 0.074022 0.633509 0.949849 0.000000 + 8 F 0.000000 -0.096183 -0.709324 1.309840 0.000000 + 9 F 0.000000 -0.084398 -1.481968 -0.000138 0.000000 + 10 F 0.000000 -0.090848 -0.703904 -1.310215 0.000000 + 11 F 0.000000 -0.104504 0.834236 -1.228745 0.000000 + Tot 0.000000 0.000241 0.131748 -0.232753 0.000000 + Dip from Atomic Chgs -0.206955 -0.487592 0.000000 + Total Dipole -0.075207 -0.720345 0.000000 + EQQ=-0.169782309212E-01 EQD= 0.179818322530 EDD= 0.228977385797 + EQQ+QD+DD= 0.391817477406 + Hirshfeld charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.098595 + 2 C 0.080204 + 3 C 0.143397 + 4 N -0.136064 + 5 C 0.105382 + 6 C 0.084659 + 7 H 0.000000 + 8 F -0.096183 + 9 F -0.084398 + 10 F -0.090848 + 11 F -0.104504 + Sum of Hirshfeld charges= 0.000241 + Orbital energies and kinetic energies (alpha): + 1 2 + 33 O -0.435776 3.017380 + 34 O -0.428824 2.242401 + 35 O -0.343103 2.035701 + 36 O -0.337056 2.038634 + 37 O -0.315881 1.962125 + 38 V -0.091226 1.883391 + 39 V -0.073269 1.888784 + 40 V -0.058351 1.990650 + 41 V 0.002343 0.443270 + 42 V 0.003342 1.202383 + Total kinetic energy from orbitals= 6.415906666779D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Nov 11 12:07:08 2024, MaxMem= 33554432 cpu: 2.0 + (Enter C:\G09W\l602.exe) + Merz-Kollman atomic radii used. + + ********************************************************************** + + Electrostatic Properties Using The SCF Density + + ********************************************************************** + + Atomic Center 1 is at 0.953575 -0.252613 0.000000 + Atomic Center 2 is at 0.241131 0.945734 0.000000 + Atomic Center 3 is at -1.153665 0.889633 0.000000 + Atomic Center 4 is at -1.852695 -0.252613 0.000000 + Atomic Center 5 is at -1.153665 -1.394859 0.000000 + Atomic Center 6 is at 0.241131 -1.450960 0.000000 + Atomic Center 7 is at -1.738829 -2.312957 0.000000 + Atomic Center 8 is at 0.888496 -2.669697 0.000000 + Atomic Center 9 is at 2.333575 -0.252613 0.000000 + Atomic Center 10 is at 0.888496 2.164470 0.000000 + Atomic Center 11 is at -1.895383 2.053357 0.000000 + 777 points will be used for fitting atomic charges + Fitting point charges to electrostatic potential + Charges from ESP fit, RMS= 0.00182 RRMS= 0.10908: + Charge= 0.00000 Dipole= -0.2191 -1.8535 0.0000 Tot= 1.8664 + 1 + 1 C 0.424045 + 2 C -0.051760 + 3 C 0.673073 + 4 N -0.577346 + 5 C 0.177107 + 6 C 0.017534 + 7 H 0.150515 + 8 F -0.184271 + 9 F -0.200963 + 10 F -0.160651 + 11 F -0.267283 + ----------------------------------------------------------------- + + Electrostatic Properties (Atomic Units) + + ----------------------------------------------------------------- + Center Electric -------- Electric Field -------- + Potential X Y Z + ----------------------------------------------------------------- + 1 Atom -14.575838 + 2 Atom -14.582487 + 3 Atom -14.566779 + 4 Atom -18.294342 + 5 Atom -14.648071 + 6 Atom -14.591123 + 7 Atom -1.032907 + 8 Atom -26.494526 + 9 Atom -26.487184 + 10 Atom -26.494065 + 11 Atom -26.508853 + ----------------------------------------------------------------- + Leave Link 602 at Mon Nov 11 12:07:08 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Nov 11 12:07:08 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Nov 11 12:07:08 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Mon Nov 11 12:07:13 2024, MaxMem= 33554432 cpu: 5.0 + (Enter C:\G09W\l716.exe) + Dipole =-7.52249896D-02-7.20870119D-01 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 -0.001910268 -0.006177600 + 2 6 0.000000000 0.005887780 0.005128927 + 3 6 0.000000000 -0.010310582 0.010111496 + 4 7 0.000000000 0.021275761 -0.011697247 + 5 6 0.000000000 -0.023848985 0.002761832 + 6 6 0.000000000 0.007666091 0.008926239 + 7 1 0.000000000 0.002011289 -0.004198877 + 8 9 0.000000000 0.000353046 -0.001924728 + 9 9 0.000000000 0.001403392 0.004351736 + 10 9 0.000000000 -0.002345393 -0.002314583 + 11 9 0.000000000 -0.000182130 -0.004967196 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023848985 RMS 0.007172428 + Leave Link 716 at Mon Nov 11 12:07:13 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.011617592 RMS 0.003815797 + Search for a local minimum. + Step number 1 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38158D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.02153 0.02154 0.02160 0.02166 0.02191 + Eigenvalues --- 0.02244 0.02270 0.02420 0.16000 0.23318 + Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 + Eigenvalues --- 0.25000 0.34960 0.42637 0.44517 0.46304 + Eigenvalues --- 0.46547 0.49102 0.49102 0.49102 0.49102 + Eigenvalues --- 0.55315 0.565561000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.15003195D-03 EMin= 2.15266315D-02 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.01579826 RMS(Int)= 0.00016875 + Iteration 2 RMS(Cart)= 0.00020459 RMS(Int)= 0.00004935 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004935 + ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 7. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63453 -0.00134 0.00000 -0.00381 -0.00387 2.63066 + R2 2.63453 0.00037 0.00000 0.00122 0.00125 2.63578 + R3 2.60782 -0.00435 0.00000 -0.00882 -0.00882 2.59900 + R4 2.63791 -0.00382 0.00000 -0.00956 -0.00964 2.62827 + R5 2.60782 -0.00099 0.00000 -0.00200 -0.00200 2.60582 + R6 2.53066 -0.00997 0.00000 -0.01768 -0.01771 2.51295 + R7 2.60782 -0.00282 0.00000 -0.00573 -0.00573 2.60210 + R8 2.53066 0.01162 0.00000 0.02095 0.02101 2.55167 + R9 2.63791 -0.00426 0.00000 -0.00777 -0.00769 2.63022 + R10 2.05739 -0.00395 0.00000 -0.01124 -0.01124 2.04615 + R11 2.60782 0.00059 0.00000 0.00120 0.00120 2.60902 + A1 2.06883 0.00107 0.00000 0.00398 0.00395 2.07277 + A2 2.10718 -0.00237 0.00000 -0.00928 -0.00926 2.09792 + A3 2.10718 0.00130 0.00000 0.00530 0.00532 2.11249 + A4 2.06698 -0.00143 0.00000 -0.00927 -0.00941 2.05757 + A5 2.11693 -0.00338 0.00000 -0.01160 -0.01152 2.10541 + A6 2.09927 0.00481 0.00000 0.02086 0.02093 2.12021 + A7 2.16018 0.00031 0.00000 -0.00118 -0.00129 2.15889 + A8 2.09804 -0.00548 0.00000 -0.02053 -0.02048 2.07756 + A9 2.02497 0.00517 0.00000 0.02171 0.02176 2.04673 + A10 2.04323 0.00685 0.00000 0.02970 0.02975 2.07298 + A11 2.16018 -0.01078 0.00000 -0.04302 -0.04289 2.11729 + A12 2.02497 0.00792 0.00000 0.03715 0.03709 2.06206 + A13 2.09804 0.00285 0.00000 0.00587 0.00580 2.10384 + A14 2.06698 0.00397 0.00000 0.01978 0.01989 2.08687 + A15 2.11693 -0.00443 0.00000 -0.01957 -0.01962 2.09731 + A16 2.09927 0.00046 0.00000 -0.00021 -0.00027 2.09901 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.011618 0.000450 NO + RMS Force 0.003816 0.000300 NO + Maximum Displacement 0.046033 0.001800 NO + RMS Displacement 0.015778 0.001200 NO + Predicted change in Energy=-1.082456D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:07:13 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.089845 -1.400667 + 2 6 0 0.090091 1.290103 -0.695483 + 3 6 0 0.090091 1.228339 0.693966 + 4 7 0 0.090091 0.090279 1.381845 + 5 6 0 0.090091 -1.078191 0.705130 + 6 6 0 0.090091 -1.108185 -0.686402 + 7 1 0 0.090091 -1.998678 1.275317 + 8 9 0 0.090091 -2.315370 -1.356369 + 9 9 0 0.090091 0.095452 -2.775986 + 10 9 0 0.090091 2.496928 -1.362608 + 11 9 0 0.090091 2.401384 1.415085 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392087 0.000000 + 3 C 2.384042 1.390821 0.000000 + 4 N 2.782513 2.398931 1.329796 0.000000 + 5 C 2.408047 2.751461 2.306557 1.350284 0.000000 + 6 C 1.394794 2.398305 2.713809 2.390389 1.391855 + 7 H 3.394528 3.834076 3.278964 2.091672 1.082778 + 8 F 2.405623 3.665543 4.094111 3.644855 2.404244 + 9 F 1.375331 2.399102 3.650206 4.157835 3.673637 + 10 F 2.407384 1.378942 2.416364 3.650203 4.130014 + 11 F 3.643031 2.385255 1.376970 2.311344 3.551264 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.154372 0.000000 + 8 F 1.380635 2.650673 0.000000 + 9 F 2.411453 4.560531 2.797744 0.000000 + 10 F 3.667982 5.212401 4.812302 2.786526 0.000000 + 11 F 4.090638 4.402281 5.470715 4.783555 2.779336 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.000000 0.973335 0.000000 + 2 6 0 -0.977133 -0.018187 0.000000 + 3 6 0 -0.558241 -1.344427 0.000000 + 4 7 0 0.718969 -1.714686 0.000000 + 5 6 0 1.672755 -0.758883 0.000000 + 6 6 0 1.341963 0.593092 0.000000 + 7 1 0 2.709362 -1.071703 0.000000 + 8 9 0 2.334892 1.552386 0.000000 + 9 9 0 -0.360990 2.300445 0.000000 + 10 9 0 -2.315404 0.314245 0.000000 + 11 9 0 -1.504966 -2.344307 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0402121 1.1830361 0.7488237 + Leave Link 202 at Mon Nov 11 12:07:13 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l301.exe) + Standard basis: 6-31+G (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 102 symmetry adapted basis functions of A' symmetry. + There are 30 symmetry adapted basis functions of A" symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 132 basis functions, 264 primitive gaussians, 132 cartesian basis functions + 37 alpha electrons 37 beta electrons + nuclear repulsion energy 520.9125320217 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Mon Nov 11 12:07:13 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 132 RedAO= T NBF= 102 30 + NBsUse= 132 1.00D-06 NBFU= 102 30 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 708 NPtTot= 90526 NUsed= 93835 NTot= 93851 + NSgBfM= 131 131 131 131 131 NAtAll= 11 11. + Leave Link 302 at Mon Nov 11 12:07:13 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Nov 11 12:07:14 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -645.102640078881 + Leave Link 401 at Mon Nov 11 12:07:15 2024, MaxMem= 33554432 cpu: 1.0 + (Enter C:\G09W\l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 93734 words used for storage of precomputed grid. + IEnd= 165779 IEndB= 165779 NGot= 33554432 MDV= 33422850 + LenX= 33422850 LenY= 33404985 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + E= -634.170359839832 + DIIS: error= 1.38D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -634.170359839832 IErMin= 1 ErrMin= 1.38D-01 + ErrMax= 1.38D-01 EMaxC= 1.00D-01 BMatC= 4.10D+00 BMatP= 4.10D+00 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=5.57D-02 MaxDP=8.83D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.45D-02 CP: 5.44D-01 + E= -644.983354142379 Delta-E= -10.812994302547 Rises=F Damp=F + DIIS: error= 2.88D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -644.983354142379 IErMin= 2 ErrMin= 2.88D-02 + ErrMax= 2.88D-02 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 4.10D+00 + IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01 + Coeff-Com: 0.297D-01 0.970D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.211D-01 0.979D+00 + Gap= -0.503 Goal= None Shift= 0.000 + RMSDP=3.70D-02 MaxDP=1.17D+00 DE=-1.08D+01 OVMax= 9.09D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.33D-02 CP: 6.65D-01 1.31D+00 + E= -644.777592758958 Delta-E= 0.205761383421 Rises=F Damp=F + DIIS: error= 5.86D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -644.983354142379 IErMin= 2 ErrMin= 2.88D-02 + ErrMax= 5.86D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 1.01D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.729D+00 0.271D+00 + Coeff: 0.000D+00 0.729D+00 0.271D+00 + Gap= 0.242 Goal= None Shift= 0.000 + RMSDP=1.62D-02 MaxDP=4.95D-01 DE= 2.06D-01 OVMax= 1.56D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.47D-03 CP: 5.92D-01 1.19D+00 6.30D-01 + E= -645.067375650126 Delta-E= -0.289782891168 Rises=F Damp=F + DIIS: error= 9.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -645.067375650126 IErMin= 4 ErrMin= 9.42D-03 + ErrMax= 9.42D-03 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 1.01D-01 + IDIUse=3 WtCom= 9.06D-01 WtEn= 9.42D-02 + Coeff-Com: -0.750D-03 0.244D+00-0.706D-02 0.764D+00 + Coeff-En: 0.000D+00 0.379D-01 0.000D+00 0.962D+00 + Coeff: -0.679D-03 0.225D+00-0.640D-02 0.782D+00 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=2.80D-03 MaxDP=1.01D-01 DE=-2.90D-01 OVMax= 2.30D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.13D-03 CP: 5.82D-01 1.16D+00 5.82D-01 9.55D-01 + E= -645.076006016535 Delta-E= -0.008630366410 Rises=F Damp=F + DIIS: error= 2.87D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -645.076006016535 IErMin= 5 ErrMin= 2.87D-03 + ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 1.24D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 + Coeff-Com: -0.772D-03 0.666D-01-0.401D-01 0.464D+00 0.510D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.360D-02 0.996D+00 + Coeff: -0.750D-03 0.647D-01-0.389D-01 0.451D+00 0.524D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=8.24D-04 MaxDP=2.36D-02 DE=-8.63D-03 OVMax= 8.53D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.61D-04 CP: 5.78D-01 1.16D+00 5.73D-01 1.02D+00 8.41D-01 + E= -645.077253001876 Delta-E= -0.001246985341 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -645.077253001876 IErMin= 6 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.84D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.430D-04 0.130D-01-0.203D-01 0.162D+00 0.292D+00 0.553D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.374D-01 0.963D+00 + Coeff: -0.426D-04 0.128D-01-0.201D-01 0.160D+00 0.290D+00 0.558D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=5.33D-04 MaxDP=1.57D-02 DE=-1.25D-03 OVMax= 2.31D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.40D-04 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.80D-01 + CP: 7.43D-01 + E= -645.077377377539 Delta-E= -0.000124375663 Rises=F Damp=F + DIIS: error= 2.34D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -645.077377377539 IErMin= 7 ErrMin= 2.34D-04 + ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 9.07D-06 BMatP= 1.51D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 + Coeff-Com: 0.242D-04 0.360D-02-0.846D-02 0.598D-01 0.123D+00 0.311D+00 + Coeff-Com: 0.511D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.242D-04 0.359D-02-0.844D-02 0.596D-01 0.122D+00 0.311D+00 + Coeff: 0.512D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=5.28D-05 MaxDP=1.07D-03 DE=-1.24D-04 OVMax= 8.85D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.61D-05 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.76D-01 + CP: 7.54D-01 8.56D-01 + E= -645.077385234557 Delta-E= -0.000007857018 Rises=F Damp=F + DIIS: error= 4.70D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -645.077385234557 IErMin= 8 ErrMin= 4.70D-05 + ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 9.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-05-0.298D-03-0.296D-03-0.669D-03 0.391D-02 0.573D-01 + Coeff-Com: 0.196D+00 0.745D+00 + Coeff: 0.292D-05-0.298D-03-0.296D-03-0.669D-03 0.391D-02 0.573D-01 + Coeff: 0.196D+00 0.745D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=1.84D-05 MaxDP=5.51D-04 DE=-7.86D-06 OVMax= 2.50D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.97D-06 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.77D-01 + CP: 7.64D-01 8.45D-01 7.91D-01 + E= -645.077385670918 Delta-E= -0.000000436361 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -645.077385670918 IErMin= 9 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 4.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-05-0.200D-03-0.697D-04-0.102D-02 0.828D-03 0.266D-01 + Coeff-Com: 0.947D-01 0.389D+00 0.490D+00 + Coeff: 0.114D-05-0.200D-03-0.697D-04-0.102D-02 0.828D-03 0.266D-01 + Coeff: 0.947D-01 0.389D+00 0.490D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=6.48D-05 DE=-4.36D-07 OVMax= 8.73D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.43D-06 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.77D-01 + CP: 7.65D-01 8.45D-01 8.19D-01 8.86D-01 + E= -645.077385687015 Delta-E= -0.000000016098 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -645.077385687015 IErMin=10 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 1.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-07-0.306D-04 0.372D-04-0.387D-03-0.571D-03-0.119D-02 + Coeff-Com: -0.231D-02 0.149D-01 0.277D+00 0.712D+00 + Coeff: -0.220D-07-0.306D-04 0.372D-04-0.387D-03-0.571D-03-0.119D-02 + Coeff: -0.231D-02 0.149D-01 0.277D+00 0.712D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=2.32D-05 DE=-1.61D-08 OVMax= 3.04D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.31D-07 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.77D-01 + CP: 7.64D-01 8.46D-01 8.08D-01 8.90D-01 7.02D-01 + E= -645.077385690059 Delta-E= -0.000000003044 Rises=F Damp=F + DIIS: error= 9.08D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -645.077385690059 IErMin=11 ErrMin= 9.08D-07 + ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 2.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-07-0.843D-05 0.109D-04-0.128D-03-0.251D-03-0.106D-02 + Coeff-Com: -0.326D-02-0.304D-02 0.981D-01 0.280D+00 0.630D+00 + Coeff: -0.827D-07-0.843D-05 0.109D-04-0.128D-03-0.251D-03-0.106D-02 + Coeff: -0.326D-02-0.304D-02 0.981D-01 0.280D+00 0.630D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.44D-07 MaxDP=1.76D-05 DE=-3.04D-09 OVMax= 5.66D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.50D-07 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.77D-01 + CP: 7.65D-01 8.46D-01 8.11D-01 8.99D-01 7.34D-01 + CP: 9.05D-01 + E= -645.077385690123 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 4.46D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -645.077385690123 IErMin=12 ErrMin= 4.46D-07 + ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 9.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.455D-08 0.267D-05-0.322D-05 0.146D-04-0.446D-04-0.535D-03 + Coeff-Com: -0.210D-02-0.719D-02-0.658D-02-0.465D-03 0.421D+00 0.596D+00 + Coeff: 0.455D-08 0.267D-05-0.322D-05 0.146D-04-0.446D-04-0.535D-03 + Coeff: -0.210D-02-0.719D-02-0.658D-02-0.465D-03 0.421D+00 0.596D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=1.23D-07 MaxDP=2.97D-06 DE=-6.32D-11 OVMax= 2.31D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 4.45D-08 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.77D-01 + CP: 7.65D-01 8.46D-01 8.11D-01 9.00D-01 7.34D-01 + CP: 9.39D-01 6.96D-01 + E= -645.077385690158 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 4.92D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -645.077385690158 IErMin=13 ErrMin= 4.92D-08 + ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 3.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-08 0.425D-06-0.946D-06 0.404D-05-0.323D-05-0.230D-04 + Coeff-Com: -0.147D-03-0.546D-03-0.272D-02-0.960D-02 0.373D-01 0.684D-01 + Coeff-Com: 0.907D+00 + Coeff: -0.194D-08 0.425D-06-0.946D-06 0.404D-05-0.323D-05-0.230D-04 + Coeff: -0.147D-03-0.546D-03-0.272D-02-0.960D-02 0.373D-01 0.684D-01 + Coeff: 0.907D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=2.31D-08 MaxDP=6.69D-07 DE=-3.52D-11 OVMax= 3.91D-07 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 6.71D-09 CP: 5.77D-01 1.15D+00 5.63D-01 1.00D+00 8.77D-01 + CP: 7.65D-01 8.46D-01 8.11D-01 9.00D-01 7.31D-01 + CP: 9.45D-01 6.97D-01 1.04D+00 + E= -645.077385690159 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.98D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -645.077385690159 IErMin=14 ErrMin= 1.98D-08 + ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 7.07D-14 BMatP= 1.93D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-08 0.900D-07-0.308D-06 0.156D-05 0.173D-05 0.207D-04 + Coeff-Com: 0.500D-04 0.150D-03-0.998D-03-0.498D-02-0.985D-02-0.627D-02 + Coeff-Com: 0.533D+00 0.489D+00 + Coeff: -0.131D-08 0.900D-07-0.308D-06 0.156D-05 0.173D-05 0.207D-04 + Coeff: 0.500D-04 0.150D-03-0.998D-03-0.498D-02-0.985D-02-0.627D-02 + Coeff: 0.533D+00 0.489D+00 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=4.60D-09 MaxDP=1.24D-07 DE=-1.36D-12 OVMax= 1.10D-07 + + SCF Done: E(RB3LYP) = -645.077385690 A.U. after 14 cycles + Convg = 0.4603D-08 -V/T = 2.0054 + KE= 6.416288965574D+02 PE=-2.562612598719D+03 EE= 7.549937844497D+02 + Leave Link 502 at Mon Nov 11 12:07:35 2024, MaxMem= 33554432 cpu: 20.0 + (Enter C:\G09W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Nov 11 12:07:35 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Nov 11 12:07:35 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 5.0 + (Enter C:\G09W\l716.exe) + Dipole = 7.39809671D-01 9.68821161D-02 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000389329 -0.002858349 + 2 6 0.000000000 0.002135239 -0.001965345 + 3 6 0.000000000 -0.008839589 0.007199601 + 4 7 0.000000000 0.008104575 -0.003944897 + 5 6 0.000000000 -0.003000824 -0.001327889 + 6 6 0.000000000 0.002241145 0.003859749 + 7 1 0.000000000 0.001064165 0.000288225 + 8 9 0.000000000 -0.001326268 -0.002065984 + 9 9 0.000000000 -0.000362347 0.001218933 + 10 9 0.000000000 -0.001175887 -0.000388709 + 11 9 0.000000000 0.000770462 -0.000015334 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008839589 RMS 0.002858473 + Leave Link 716 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.007800882 RMS 0.001422292 + Search for a local minimum. + Step number 2 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14223D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -1.24D-03 DEPred=-1.08D-03 R= 1.15D+00 + SS= 1.41D+00 RLast= 8.81D-02 DXNew= 5.0454D-01 2.6432D-01 + Trust test= 1.15D+00 RLast= 8.81D-02 DXMaxT set to 3.00D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02152 0.02154 0.02160 0.02166 0.02191 + Eigenvalues --- 0.02246 0.02273 0.02423 0.16357 0.19632 + Eigenvalues --- 0.24501 0.25000 0.25000 0.25000 0.25000 + Eigenvalues --- 0.25995 0.34732 0.42998 0.44549 0.45906 + Eigenvalues --- 0.47094 0.48165 0.49102 0.49102 0.49917 + Eigenvalues --- 0.52072 0.586311000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.18086443D-04 EMin= 2.15246669D-02 + Quartic linear search produced a step of 0.16888. + Iteration 1 RMS(Cart)= 0.00458318 RMS(Int)= 0.00002046 + Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00001010 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 + ClnCor: largest displacement from symmetrization is 4.19D-15 for atom 7. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63066 -0.00015 -0.00065 0.00014 -0.00052 2.63014 + R2 2.63578 0.00008 0.00021 0.00057 0.00079 2.63657 + R3 2.59900 -0.00122 -0.00149 -0.00229 -0.00378 2.59522 + R4 2.62827 0.00304 -0.00163 0.00812 0.00647 2.63474 + R5 2.60582 -0.00084 -0.00034 -0.00186 -0.00220 2.60362 + R6 2.51295 -0.00780 -0.00299 -0.01503 -0.01803 2.49492 + R7 2.60210 0.00065 -0.00097 0.00194 0.00097 2.60307 + R8 2.55167 0.00146 0.00355 0.00132 0.00488 2.55655 + R9 2.63022 -0.00078 -0.00130 -0.00124 -0.00252 2.62770 + R10 2.04615 -0.00075 -0.00190 -0.00172 -0.00362 2.04254 + R11 2.60902 0.00216 0.00020 0.00506 0.00526 2.61429 + A1 2.07277 -0.00088 0.00067 -0.00286 -0.00220 2.07057 + A2 2.09792 0.00090 -0.00156 0.00410 0.00254 2.10046 + A3 2.11249 -0.00002 0.00090 -0.00124 -0.00034 2.11215 + A4 2.05757 -0.00054 -0.00159 -0.00157 -0.00319 2.05438 + A5 2.10541 -0.00091 -0.00195 -0.00355 -0.00549 2.09992 + A6 2.12021 0.00145 0.00353 0.00512 0.00867 2.12888 + A7 2.15889 0.00072 -0.00022 0.00239 0.00215 2.16105 + A8 2.07756 -0.00089 -0.00346 -0.00218 -0.00563 2.07193 + A9 2.04673 0.00018 0.00368 -0.00021 0.00347 2.05020 + A10 2.07298 0.00106 0.00502 0.00105 0.00608 2.07905 + A11 2.11729 -0.00075 -0.00724 -0.00085 -0.00806 2.10923 + A12 2.06206 -0.00044 0.00626 -0.00673 -0.00049 2.06157 + A13 2.10384 0.00120 0.00098 0.00758 0.00855 2.11238 + A14 2.08687 0.00040 0.00336 0.00183 0.00522 2.09208 + A15 2.09731 -0.00172 -0.00331 -0.00733 -0.01065 2.08666 + A16 2.09901 0.00132 -0.00004 0.00549 0.00544 2.10445 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.007801 0.000450 NO + RMS Force 0.001422 0.000300 NO + Maximum Displacement 0.017075 0.001800 NO + RMS Displacement 0.004587 0.001200 NO + Predicted change in Energy=-1.369488D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.090923 -1.400453 + 2 6 0 0.090091 1.290784 -0.695137 + 3 6 0 0.090091 1.224114 0.697513 + 4 7 0 0.090091 0.093361 1.379035 + 5 6 0 0.090091 -1.080598 0.706676 + 6 6 0 0.090091 -1.106054 -0.683611 + 7 1 0 0.090091 -1.996424 1.280720 + 8 9 0 0.090091 -2.309802 -1.365405 + 9 9 0 0.090091 0.093342 -2.773782 + 10 9 0 0.090091 2.493068 -1.368031 + 11 9 0 0.090091 2.399192 1.416303 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391811 0.000000 + 3 C 2.384446 1.394245 0.000000 + 4 N 2.779489 2.394997 1.320256 0.000000 + 5 C 2.410903 2.754729 2.304730 1.352866 0.000000 + 6 C 1.395213 2.396866 2.708724 2.386023 1.390519 + 7 H 3.397898 3.835330 3.272919 2.092097 1.080864 + 8 F 2.400981 3.662442 4.091967 3.647896 2.409245 + 9 F 1.373330 2.398881 3.650826 4.152817 3.673107 + 10 F 2.402363 1.377778 2.424194 3.647597 4.132250 + 11 F 3.641733 2.384690 1.377485 2.306132 3.551409 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.156700 0.000000 + 8 F 1.383421 2.664617 0.000000 + 9 F 2.409848 4.561372 2.785431 0.000000 + 10 F 3.663620 5.212622 4.802870 2.781154 0.000000 + 11 F 4.086121 4.397707 5.469234 4.782651 2.785916 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.000000 0.971973 0.000000 + 2 6 0 -0.977709 -0.018594 0.000000 + 3 6 0 -0.554583 -1.347083 0.000000 + 4 7 0 0.713558 -1.714362 0.000000 + 5 6 0 1.674727 -0.762312 0.000000 + 6 6 0 1.341228 0.587623 0.000000 + 7 1 0 2.707510 -1.081098 0.000000 + 8 9 0 2.328751 1.556462 0.000000 + 9 9 0 -0.356065 2.298342 0.000000 + 10 9 0 -2.312744 0.321924 0.000000 + 11 9 0 -1.504874 -2.344285 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0417522 1.1846180 0.7496649 + Leave Link 202 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l301.exe) + Standard basis: 6-31+G (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 102 symmetry adapted basis functions of A' symmetry. + There are 30 symmetry adapted basis functions of A" symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 132 basis functions, 264 primitive gaussians, 132 cartesian basis functions + 37 alpha electrons 37 beta electrons + nuclear repulsion energy 521.1661635981 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 132 RedAO= T NBF= 102 30 + NBsUse= 132 1.00D-06 NBFU= 102 30 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 708 NPtTot= 90526 NUsed= 93835 NTot= 93851 + NSgBfM= 131 131 131 131 131 NAtAll= 11 11. + Leave Link 302 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Nov 11 12:07:40 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 93734 words used for storage of precomputed grid. + IEnd= 165779 IEndB= 165779 NGot= 33554432 MDV= 33422850 + LenX= 33422850 LenY= 33404985 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + E= -645.077372195487 + DIIS: error= 6.28D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -645.077372195487 IErMin= 1 ErrMin= 6.28D-04 + ErrMax= 6.28D-04 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.225 Goal= None Shift= 0.000 + RMSDP=9.36D-04 MaxDP=3.35D-02 OVMax= 5.29D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.88D-04 CP: 9.94D-01 + E= -645.077518616046 Delta-E= -0.000146420560 Rises=F Damp=F + DIIS: error= 4.19D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -645.077518616046 IErMin= 2 ErrMin= 4.19D-04 + ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 + Coeff-Com: 0.239D+00 0.761D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.238D+00 0.762D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.21D-04 MaxDP=5.68D-03 DE=-1.46D-04 OVMax= 2.65D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.39D-04 CP: 9.95D-01 9.56D-01 + E= -645.077507873425 Delta-E= 0.000010742622 Rises=F Damp=F + DIIS: error= 4.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -645.077518616046 IErMin= 2 ErrMin= 4.19D-04 + ErrMax= 4.71D-04 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 2.90D-05 + IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 + Coeff-Com: -0.178D-01 0.547D+00 0.471D+00 + Coeff-En: 0.000D+00 0.573D+00 0.427D+00 + Coeff: -0.563D-02 0.565D+00 0.441D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=4.74D-03 DE= 1.07D-05 OVMax= 1.82D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.99D-05 CP: 9.94D-01 9.95D-01 3.97D-01 + E= -645.077541852256 Delta-E= -0.000033978831 Rises=F Damp=F + DIIS: error= 6.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -645.077541852256 IErMin= 4 ErrMin= 6.74D-05 + ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 7.97D-07 BMatP= 2.90D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-01 0.312D+00 0.256D+00 0.447D+00 + Coeff: -0.152D-01 0.312D+00 0.256D+00 0.447D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.07D-05 MaxDP=5.97D-04 DE=-3.40D-05 OVMax= 3.33D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.17D-05 CP: 9.94D-01 1.00D+00 4.33D-01 8.65D-01 + E= -645.077542482430 Delta-E= -0.000000630174 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -645.077542482430 IErMin= 5 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 7.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-02 0.142D-01 0.141D-01 0.189D+00 0.785D+00 + Coeff: -0.216D-02 0.142D-01 0.141D-01 0.189D+00 0.785D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=4.45D-06 MaxDP=1.06D-04 DE=-6.30D-07 OVMax= 1.11D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.21D-06 CP: 9.94D-01 1.00D+00 4.44D-01 8.83D-01 9.29D-01 + E= -645.077542519401 Delta-E= -0.000000036971 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -645.077542519401 IErMin= 6 ErrMin= 5.38D-06 + ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 4.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03-0.747D-02-0.496D-02 0.724D-01 0.387D+00 0.553D+00 + Coeff: -0.291D-03-0.747D-02-0.496D-02 0.724D-01 0.387D+00 0.553D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=4.01D-05 DE=-3.70D-08 OVMax= 2.63D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.91D-07 CP: 9.94D-01 1.00D+00 4.44D-01 8.90D-01 9.57D-01 + CP: 7.77D-01 + E= -645.077542523586 Delta-E= -0.000000004185 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -645.077542523586 IErMin= 7 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 4.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-03-0.578D-02-0.473D-02 0.986D-02 0.822D-01 0.256D+00 + Coeff-Com: 0.662D+00 + Coeff: 0.142D-03-0.578D-02-0.473D-02 0.986D-02 0.822D-01 0.256D+00 + Coeff: 0.662D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=4.74D-07 MaxDP=1.34D-05 DE=-4.19D-09 OVMax= 1.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.98D-07 CP: 9.94D-01 1.00D+00 4.44D-01 8.95D-01 9.54D-01 + CP: 7.80D-01 8.72D-01 + E= -645.077542523999 Delta-E= -0.000000000412 Rises=F Damp=F + DIIS: error= 3.93D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -645.077542523999 IErMin= 8 ErrMin= 3.93D-07 + ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 3.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-03-0.163D-02-0.151D-02-0.511D-02-0.126D-01 0.436D-01 + Coeff-Com: 0.250D+00 0.727D+00 + Coeff: 0.100D-03-0.163D-02-0.151D-02-0.511D-02-0.126D-01 0.436D-01 + Coeff: 0.250D+00 0.727D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=2.32D-06 DE=-4.12D-10 OVMax= 3.16D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.67D-08 CP: 9.94D-01 1.00D+00 4.44D-01 8.96D-01 9.57D-01 + CP: 7.87D-01 8.86D-01 1.05D+00 + E= -645.077542524022 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -645.077542524022 IErMin= 9 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 2.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D-04-0.428D-03-0.398D-03-0.302D-02-0.999D-02 0.467D-02 + Coeff-Com: 0.736D-01 0.369D+00 0.566D+00 + Coeff: 0.363D-04-0.428D-03-0.398D-03-0.302D-02-0.999D-02 0.467D-02 + Coeff: 0.736D-01 0.369D+00 0.566D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=8.56D-08 MaxDP=2.90D-06 DE=-2.32D-11 OVMax= 7.48D-07 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.68D-08 CP: 9.94D-01 1.00D+00 4.44D-01 8.96D-01 9.58D-01 + CP: 7.93D-01 8.74D-01 1.02D+00 1.03D+00 + E= -645.077542524019 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 9.14D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -645.077542524022 IErMin=10 ErrMin= 9.14D-08 + ErrMax= 9.14D-08 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 4.50D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-06 0.101D-03 0.106D-03-0.577D-03-0.228D-02-0.509D-02 + Coeff-Com: -0.111D-01 0.374D-01 0.333D+00 0.649D+00 + Coeff: -0.350D-06 0.101D-03 0.106D-03-0.577D-03-0.228D-02-0.509D-02 + Coeff: -0.111D-01 0.374D-01 0.333D+00 0.649D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=7.04D-07 DE= 2.73D-12 OVMax= 2.62D-07 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 7.17D-09 CP: 9.94D-01 1.00D+00 4.44D-01 8.96D-01 9.58D-01 + CP: 7.91D-01 8.82D-01 1.05D+00 9.82D-01 7.10D-01 + E= -645.077542524030 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 5.79D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -645.077542524030 IErMin=11 ErrMin= 5.79D-09 + ErrMax= 5.79D-09 EMaxC= 1.00D-01 BMatC= 6.96D-15 BMatP= 8.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-06 0.432D-04 0.419D-04-0.146D-03-0.642D-03-0.183D-02 + Coeff-Com: -0.530D-02 0.601D-02 0.990D-01 0.203D+00 0.700D+00 + Coeff: -0.620D-06 0.432D-04 0.419D-04-0.146D-03-0.642D-03-0.183D-02 + Coeff: -0.530D-02 0.601D-02 0.990D-01 0.203D+00 0.700D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.57D-09 MaxDP=5.07D-08 DE=-1.09D-11 OVMax= 3.00D-08 + + SCF Done: E(RB3LYP) = -645.077542524 A.U. after 11 cycles + Convg = 0.2567D-08 -V/T = 2.0054 + KE= 6.416447080245D+02 PE=-2.563135247003D+03 EE= 7.552468328562D+02 + Leave Link 502 at Mon Nov 11 12:07:56 2024, MaxMem= 33554432 cpu: 16.0 + (Enter C:\G09W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Nov 11 12:07:56 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Nov 11 12:07:56 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Mon Nov 11 12:08:01 2024, MaxMem= 33554432 cpu: 5.0 + (Enter C:\G09W\l716.exe) + Dipole = 7.41073347D-01 8.88159821D-02 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.001537314 -0.000387625 + 2 6 0.000000000 0.000233057 -0.001857973 + 3 6 0.000000000 -0.002058761 0.001353492 + 4 7 0.000000000 0.000817400 -0.000293289 + 5 6 0.000000000 -0.000193442 -0.001800146 + 6 6 0.000000000 -0.000539208 0.001890850 + 7 1 0.000000000 -0.000075013 0.000562358 + 8 9 0.000000000 -0.000545017 -0.000478186 + 9 9 0.000000000 -0.000320556 0.000175564 + 10 9 0.000000000 -0.000143410 0.000381252 + 11 9 0.000000000 0.001287634 0.000453705 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002058761 RMS 0.000834838 + Leave Link 716 at Mon Nov 11 12:08:01 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.001334794 RMS 0.000428078 + Search for a local minimum. + Step number 3 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .42808D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.57D-04 DEPred=-1.37D-04 R= 1.15D+00 + SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3896D-02 + Trust test= 1.15D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.02152 0.02154 0.02160 0.02166 0.02191 + Eigenvalues --- 0.02246 0.02274 0.02424 0.15084 0.18910 + Eigenvalues --- 0.24444 0.25000 0.25000 0.25000 0.25961 + Eigenvalues --- 0.25986 0.35024 0.41614 0.43166 0.44820 + Eigenvalues --- 0.47338 0.48222 0.49102 0.49279 0.49923 + Eigenvalues --- 0.54579 0.584341000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.09080927D-05 EMin= 2.15235683D-02 + Quartic linear search produced a step of 0.16766. + Iteration 1 RMS(Cart)= 0.00142628 RMS(Int)= 0.00000213 + Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000043 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 + ClnCor: largest displacement from symmetrization is 3.47D-15 for atom 7. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63014 -0.00025 -0.00009 -0.00059 -0.00068 2.62946 + R2 2.63657 0.00118 0.00013 0.00291 0.00305 2.63962 + R3 2.59522 -0.00018 -0.00063 -0.00029 -0.00092 2.59430 + R4 2.63474 0.00121 0.00108 0.00214 0.00322 2.63796 + R5 2.60362 -0.00031 -0.00037 -0.00057 -0.00094 2.60269 + R6 2.49492 -0.00079 -0.00302 -0.00034 -0.00337 2.49156 + R7 2.60307 0.00133 0.00016 0.00287 0.00303 2.60610 + R8 2.55655 0.00039 0.00082 0.00081 0.00163 2.55818 + R9 2.62770 -0.00092 -0.00042 -0.00230 -0.00272 2.62498 + R10 2.04254 0.00036 -0.00061 0.00124 0.00063 2.04317 + R11 2.61429 0.00071 0.00088 0.00118 0.00206 2.61635 + A1 2.07057 0.00004 -0.00037 0.00078 0.00041 2.07099 + A2 2.10046 0.00039 0.00043 0.00115 0.00157 2.10203 + A3 2.11215 -0.00043 -0.00006 -0.00193 -0.00199 2.11016 + A4 2.05438 -0.00030 -0.00053 -0.00102 -0.00155 2.05283 + A5 2.09992 0.00050 -0.00092 0.00237 0.00145 2.10137 + A6 2.12888 -0.00020 0.00145 -0.00135 0.00011 2.12898 + A7 2.16105 -0.00001 0.00036 -0.00028 0.00008 2.16113 + A8 2.07193 -0.00036 -0.00094 -0.00166 -0.00260 2.06933 + A9 2.05020 0.00037 0.00058 0.00194 0.00252 2.05273 + A10 2.07905 0.00023 0.00102 0.00090 0.00191 2.08097 + A11 2.10923 0.00011 -0.00135 -0.00008 -0.00143 2.10780 + A12 2.06157 -0.00050 -0.00008 -0.00224 -0.00232 2.05925 + A13 2.11238 0.00039 0.00143 0.00232 0.00375 2.11614 + A14 2.09208 -0.00007 0.00087 -0.00030 0.00058 2.09266 + A15 2.08666 -0.00016 -0.00179 -0.00022 -0.00201 2.08465 + A16 2.10445 0.00023 0.00091 0.00052 0.00143 2.10588 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.001335 0.000450 NO + RMS Force 0.000428 0.000300 NO + Maximum Displacement 0.004409 0.001800 NO + RMS Displacement 0.001426 0.001200 NO + Predicted change in Energy=-1.395227D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:08:01 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.091825 -1.400550 + 2 6 0 0.090091 1.291648 -0.695877 + 3 6 0 0.090091 1.223267 0.698396 + 4 7 0 0.090091 0.093298 1.377769 + 5 6 0 0.090091 -1.081965 0.705950 + 6 6 0 0.090091 -1.106555 -0.682911 + 7 1 0 0.090091 -1.996262 1.283054 + 8 9 0 0.090091 -2.309859 -1.367697 + 9 9 0 0.090091 0.091553 -2.773393 + 10 9 0 0.090091 2.494213 -1.367250 + 11 9 0 0.090091 2.400742 1.416336 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391452 0.000000 + 3 C 2.384478 1.395949 0.000000 + 4 N 2.778319 2.395005 1.318475 0.000000 + 5 C 2.411457 2.756657 2.305244 1.353730 0.000000 + 6 C 1.396825 2.398238 2.708520 2.384544 1.389079 + 7 H 3.400270 3.837515 3.272185 2.091706 1.081198 + 8 F 2.401909 3.663631 4.092886 3.648664 2.409924 + 9 F 1.372844 2.399230 3.651589 4.151162 3.671917 + 10 F 2.402619 1.377282 2.425325 3.646851 4.133668 + 11 F 3.642244 2.385693 1.379088 2.307766 3.554419 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.157915 0.000000 + 8 F 1.384511 2.669236 0.000000 + 9 F 2.409477 4.562207 2.782582 0.000000 + 10 F 3.665222 5.214257 4.804072 2.783885 0.000000 + 11 F 4.087538 4.399024 5.471800 4.783951 2.785155 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.000000 0.971628 0.000000 + 2 6 0 -0.978671 -0.017483 0.000000 + 3 6 0 -0.554593 -1.347458 0.000000 + 4 7 0 0.711927 -1.713928 0.000000 + 5 6 0 1.675298 -0.762875 0.000000 + 6 6 0 1.342464 0.585740 0.000000 + 7 1 0 2.707119 -1.085880 0.000000 + 8 9 0 2.329605 1.556525 0.000000 + 9 9 0 -0.352223 2.298519 0.000000 + 10 9 0 -2.313301 0.322617 0.000000 + 11 9 0 -1.508259 -2.343654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0428985 1.1834959 0.7493696 + Leave Link 202 at Mon Nov 11 12:08:01 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l301.exe) + Standard basis: 6-31+G (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 102 symmetry adapted basis functions of A' symmetry. + There are 30 symmetry adapted basis functions of A" symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 132 basis functions, 264 primitive gaussians, 132 cartesian basis functions + 37 alpha electrons 37 beta electrons + nuclear repulsion energy 521.0789005331 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Mon Nov 11 12:08:01 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 132 RedAO= T NBF= 102 30 + NBsUse= 132 1.00D-06 NBFU= 102 30 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 708 NPtTot= 90526 NUsed= 93835 NTot= 93851 + NSgBfM= 131 131 131 131 131 NAtAll= 11 11. + Leave Link 302 at Mon Nov 11 12:08:02 2024, MaxMem= 33554432 cpu: 1.0 + (Enter C:\G09W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Nov 11 12:08:02 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Nov 11 12:08:02 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 93734 words used for storage of precomputed grid. + IEnd= 165779 IEndB= 165779 NGot= 33554432 MDV= 33422850 + LenX= 33422850 LenY= 33404985 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + E= -645.077535459662 + DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -645.077535459662 IErMin= 1 ErrMin= 1.87D-04 + ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=3.47D-04 MaxDP=1.20D-02 OVMax= 2.02D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.15D-04 CP: 9.98D-01 + E= -645.077556760721 Delta-E= -0.000021301058 Rises=F Damp=F + DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -645.077556760721 IErMin= 2 ErrMin= 1.46D-04 + ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 1.53D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 + Coeff-Com: 0.203D+00 0.797D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.202D+00 0.798D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=7.74D-05 MaxDP=1.69D-03 DE=-2.13D-05 OVMax= 1.07D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.90D-05 CP: 9.98D-01 9.94D-01 + E= -645.077554852607 Delta-E= 0.000001908114 Rises=F Damp=F + DIIS: error= 1.74D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -645.077556760721 IErMin= 2 ErrMin= 1.46D-04 + ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 5.28D-06 BMatP= 3.10D-06 + IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 + Coeff-Com: -0.203D-01 0.575D+00 0.446D+00 + Coeff-En: 0.000D+00 0.608D+00 0.392D+00 + Coeff: -0.875D-02 0.594D+00 0.415D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=5.17D-05 MaxDP=1.47D-03 DE= 1.91D-06 OVMax= 6.48D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.24D-06 CP: 9.98D-01 1.04D+00 4.35D-01 + E= -645.077559316915 Delta-E= -0.000004464308 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -645.077559316915 IErMin= 4 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 3.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-01 0.307D+00 0.219D+00 0.489D+00 + Coeff: -0.144D-01 0.307D+00 0.219D+00 0.489D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=6.21D-06 MaxDP=1.23D-04 DE=-4.46D-06 OVMax= 9.34D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.75D-06 CP: 9.98D-01 1.04D+00 4.50D-01 7.54D-01 + E= -645.077559369502 Delta-E= -0.000000052587 Rises=F Damp=F + DIIS: error= 8.41D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -645.077559369502 IErMin= 5 ErrMin= 8.41D-06 + ErrMax= 8.41D-06 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02 0.205D-02-0.514D-02 0.266D+00 0.738D+00 + Coeff: -0.145D-02 0.205D-02-0.514D-02 0.266D+00 0.738D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=5.51D-05 DE=-5.26D-08 OVMax= 4.19D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.93D-07 CP: 9.98D-01 1.04D+00 4.48D-01 8.39D-01 8.56D-01 + E= -645.077559377435 Delta-E= -0.000000007933 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -645.077559377435 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 9.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.684D-04-0.105D-01-0.104D-01 0.109D+00 0.336D+00 0.577D+00 + Coeff: -0.684D-04-0.105D-01-0.104D-01 0.109D+00 0.336D+00 0.577D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=3.83D-07 MaxDP=9.29D-06 DE=-7.93D-09 OVMax= 1.04D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.10D-07 CP: 9.98D-01 1.04D+00 4.50D-01 8.37D-01 8.80D-01 + CP: 8.39D-01 + E= -645.077559377736 Delta-E= -0.000000000301 Rises=F Damp=F + DIIS: error= 5.95D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -645.077559377736 IErMin= 7 ErrMin= 5.95D-07 + ErrMax= 5.95D-07 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D-03-0.622D-02-0.489D-02 0.164D-01 0.603D-01 0.300D+00 + Coeff-Com: 0.634D+00 + Coeff: 0.167D-03-0.622D-02-0.489D-02 0.164D-01 0.603D-01 0.300D+00 + Coeff: 0.634D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.42D-07 MaxDP=6.06D-06 DE=-3.01D-10 OVMax= 4.92D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 9.98D-01 1.04D+00 4.51D-01 8.42D-01 8.73D-01 + CP: 8.48D-01 7.51D-01 + E= -645.077559377795 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -645.077559377795 IErMin= 8 ErrMin= 1.98D-07 + ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 7.54D-12 BMatP= 5.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.918D-04-0.174D-02-0.108D-02-0.565D-02-0.118D-01 0.635D-01 + Coeff-Com: 0.329D+00 0.628D+00 + Coeff: 0.918D-04-0.174D-02-0.108D-02-0.565D-02-0.118D-01 0.635D-01 + Coeff: 0.329D+00 0.628D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=9.79D-08 MaxDP=2.35D-06 DE=-5.87D-11 OVMax= 2.16D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.97D-08 CP: 9.98D-01 1.04D+00 4.50D-01 8.43D-01 8.75D-01 + CP: 8.58D-01 8.07D-01 7.68D-01 + E= -645.077559377800 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 8.81D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -645.077559377800 IErMin= 9 ErrMin= 8.81D-08 + ErrMax= 8.81D-08 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 7.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.384D-04-0.408D-03-0.115D-03-0.550D-02-0.137D-01 0.498D-02 + Coeff-Com: 0.128D+00 0.361D+00 0.527D+00 + Coeff: 0.384D-04-0.408D-03-0.115D-03-0.550D-02-0.137D-01 0.498D-02 + Coeff: 0.128D+00 0.361D+00 0.527D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.50D-08 MaxDP=2.43D-07 DE=-5.00D-12 OVMax= 3.82D-07 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.24D-09 CP: 9.98D-01 1.04D+00 4.50D-01 8.43D-01 8.76D-01 + CP: 8.58D-01 8.16D-01 7.94D-01 9.39D-01 + E= -645.077559377803 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -645.077559377803 IErMin=10 ErrMin= 1.35D-08 + ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 3.36D-14 BMatP= 1.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-06 0.979D-04 0.123D-03-0.108D-02-0.255D-02-0.614D-02 + Coeff-Com: 0.250D-02 0.547D-01 0.172D+00 0.781D+00 + Coeff: 0.587D-06 0.979D-04 0.123D-03-0.108D-02-0.255D-02-0.614D-02 + Coeff: 0.250D-02 0.547D-01 0.172D+00 0.781D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=9.73D-09 MaxDP=3.03D-07 DE=-2.73D-12 OVMax= 9.85D-08 + + SCF Done: E(RB3LYP) = -645.077559378 A.U. after 10 cycles + Convg = 0.9726D-08 -V/T = 2.0054 + KE= 6.416384559786D+02 PE=-2.562957062851D+03 EE= 7.551621469612D+02 + Leave Link 502 at Mon Nov 11 12:08:16 2024, MaxMem= 33554432 cpu: 14.0 + (Enter C:\G09W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Nov 11 12:08:16 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Nov 11 12:08:16 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Mon Nov 11 12:08:21 2024, MaxMem= 33554432 cpu: 5.0 + (Enter C:\G09W\l716.exe) + Dipole = 7.40987929D-01 8.81853026D-02 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000733659 0.000292044 + 2 6 0.000000000 -0.000252357 -0.000815297 + 3 6 0.000000000 -0.000472567 -0.000003871 + 4 7 0.000000000 0.000127420 0.000420772 + 5 6 0.000000000 0.000068554 -0.000687814 + 6 6 0.000000000 -0.000417604 0.000376430 + 7 1 0.000000000 0.000019931 0.000164966 + 8 9 0.000000000 0.000048747 -0.000021849 + 9 9 0.000000000 -0.000155482 -0.000145971 + 10 9 0.000000000 -0.000004093 0.000244168 + 11 9 0.000000000 0.000303793 0.000176422 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000815297 RMS 0.000292400 + Leave Link 716 at Mon Nov 11 12:08:21 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000372558 RMS 0.000146620 + Search for a local minimum. + Step number 4 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14662D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -1.69D-05 DEPred=-1.40D-05 R= 1.21D+00 + SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1881D-02 + Trust test= 1.21D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 + Eigenvalues --- 0.02152 0.02154 0.02160 0.02166 0.02191 + Eigenvalues --- 0.02246 0.02273 0.02424 0.13850 0.18969 + Eigenvalues --- 0.23938 0.24905 0.25000 0.25000 0.25323 + Eigenvalues --- 0.26787 0.34984 0.37003 0.43121 0.45312 + Eigenvalues --- 0.47057 0.48640 0.49044 0.49207 0.50086 + Eigenvalues --- 0.53379 0.598901000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 + RFO step: Lambda=-1.96633397D-06. + DIIS coeffs: 1.26548 -0.26548 + Iteration 1 RMS(Cart)= 0.00066716 RMS(Int)= 0.00000051 + Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000003 + ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 11. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.62946 -0.00037 -0.00018 -0.00088 -0.00106 2.62840 + R2 2.63962 0.00031 0.00081 0.00025 0.00106 2.64068 + R3 2.59430 0.00015 -0.00024 0.00043 0.00019 2.59449 + R4 2.63796 0.00032 0.00085 0.00027 0.00112 2.63908 + R5 2.60269 -0.00012 -0.00025 -0.00017 -0.00042 2.60227 + R6 2.49156 -0.00005 -0.00089 0.00021 -0.00068 2.49087 + R7 2.60610 0.00035 0.00080 0.00029 0.00109 2.60719 + R8 2.55818 0.00013 0.00043 0.00016 0.00060 2.55878 + R9 2.62498 -0.00025 -0.00072 -0.00024 -0.00097 2.62401 + R10 2.04317 0.00007 0.00017 0.00002 0.00019 2.04335 + R11 2.61635 -0.00003 0.00055 -0.00039 0.00015 2.61650 + A1 2.07099 0.00001 0.00011 -0.00008 0.00003 2.07101 + A2 2.10203 0.00019 0.00042 0.00064 0.00106 2.10309 + A3 2.11016 -0.00020 -0.00053 -0.00056 -0.00108 2.10908 + A4 2.05283 -0.00006 -0.00041 -0.00008 -0.00050 2.05233 + A5 2.10137 0.00031 0.00038 0.00111 0.00149 2.10286 + A6 2.12898 -0.00025 0.00003 -0.00102 -0.00099 2.12799 + A7 2.16113 0.00015 0.00002 0.00080 0.00082 2.16194 + A8 2.06933 -0.00008 -0.00069 -0.00014 -0.00083 2.06850 + A9 2.05273 -0.00007 0.00067 -0.00066 0.00001 2.05274 + A10 2.08097 -0.00025 0.00051 -0.00129 -0.00078 2.08018 + A11 2.10780 0.00017 -0.00038 0.00075 0.00037 2.10817 + A12 2.05925 -0.00023 -0.00062 -0.00089 -0.00151 2.05774 + A13 2.11614 0.00007 0.00100 0.00014 0.00114 2.11727 + A14 2.09266 -0.00002 0.00015 -0.00008 0.00007 2.09273 + A15 2.08465 -0.00005 -0.00053 -0.00009 -0.00063 2.08402 + A16 2.10588 0.00007 0.00038 0.00018 0.00056 2.10644 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000373 0.000450 YES + RMS Force 0.000147 0.000300 YES + Maximum Displacement 0.002266 0.001800 NO + RMS Displacement 0.000667 0.001200 YES + Predicted change in Energy=-2.000715D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:08:21 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.092215 -1.400759 + 2 6 0 0.090091 1.291613 -0.696474 + 3 6 0 0.090091 1.222630 0.698364 + 4 7 0 0.090091 0.093247 1.378009 + 5 6 0 0.090091 -1.082036 0.705588 + 6 6 0 0.090091 -1.106604 -0.682762 + 7 1 0 0.090091 -1.995765 1.283775 + 8 9 0 0.090091 -2.309589 -1.368273 + 9 9 0 0.090091 0.090374 -2.773701 + 10 9 0 0.090091 2.494925 -1.366051 + 11 9 0 0.090091 2.400898 1.416112 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390889 0.000000 + 3 C 2.384147 1.396543 0.000000 + 4 N 2.778768 2.395738 1.318113 0.000000 + 5 C 2.411548 2.756807 2.304677 1.354046 0.000000 + 6 C 1.397386 2.398256 2.707921 2.384621 1.388568 + 7 H 3.400938 3.837739 3.271203 2.091136 1.081296 + 8 F 2.402023 3.663327 4.092378 3.649066 2.409935 + 9 F 1.372943 2.399551 3.652018 4.151711 3.671512 + 10 F 2.402961 1.377059 2.424983 3.646631 4.133562 + 11 F 3.642085 2.386113 1.379666 2.307965 3.554669 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.158211 0.000000 + 8 F 1.384593 2.670551 0.000000 + 9 F 2.409312 4.562355 2.781196 0.000000 + 10 F 3.665773 5.214199 4.804514 2.786278 0.000000 + 11 F 4.087523 4.398654 5.471881 4.784669 2.783751 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.000000 0.971682 0.000000 + 2 6 0 -0.978822 -0.016489 0.000000 + 3 6 0 -0.554639 -1.347053 0.000000 + 4 7 0 0.711214 -1.714529 0.000000 + 5 6 0 1.674893 -0.763339 0.000000 + 6 6 0 1.342799 0.584931 0.000000 + 7 1 0 2.706292 -1.088019 0.000000 + 8 9 0 2.329900 1.555874 0.000000 + 9 9 0 -0.350112 2.299233 0.000000 + 10 9 0 -2.313554 0.322306 0.000000 + 11 9 0 -1.509586 -2.342822 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0434717 1.1831908 0.7493244 + Leave Link 202 at Mon Nov 11 12:08:21 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l301.exe) + Standard basis: 6-31+G (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 102 symmetry adapted basis functions of A' symmetry. + There are 30 symmetry adapted basis functions of A" symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 132 basis functions, 264 primitive gaussians, 132 cartesian basis functions + 37 alpha electrons 37 beta electrons + nuclear repulsion energy 521.0636310768 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Mon Nov 11 12:08:21 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 132 RedAO= T NBF= 102 30 + NBsUse= 132 1.00D-06 NBFU= 102 30 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 708 NPtTot= 90526 NUsed= 93835 NTot= 93851 + NSgBfM= 131 131 131 131 131 NAtAll= 11 11. + Leave Link 302 at Mon Nov 11 12:08:22 2024, MaxMem= 33554432 cpu: 1.0 + (Enter C:\G09W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Nov 11 12:08:22 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Nov 11 12:08:22 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 93734 words used for storage of precomputed grid. + IEnd= 165779 IEndB= 165779 NGot= 33554432 MDV= 33422850 + LenX= 33422850 LenY= 33404985 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + E= -645.077556841922 + DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -645.077556841922 IErMin= 1 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 3.22D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=2.68D-03 OVMax= 9.64D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.90D-05 CP: 1.00D+00 + E= -645.077561518665 Delta-E= -0.000004676742 Rises=F Damp=F + DIIS: error= 4.94D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -645.077561518665 IErMin= 2 ErrMin= 4.94D-05 + ErrMax= 4.94D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+00 0.889D+00 + Coeff: 0.111D+00 0.889D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=8.02D-04 DE=-4.68D-06 OVMax= 3.47D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.89D-05 CP: 1.00D+00 1.05D+00 + E= -645.077561206838 Delta-E= 0.000000311826 Rises=F Damp=F + DIIS: error= 6.74D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -645.077561518665 IErMin= 2 ErrMin= 4.94D-05 + ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-01 0.609D+00 0.411D+00 + Coeff: -0.198D-01 0.609D+00 0.411D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.53D-05 MaxDP=3.76D-04 DE= 3.12D-07 OVMax= 2.23D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.62D-06 CP: 1.00D+00 1.07D+00 5.25D-01 + E= -645.077561797839 Delta-E= -0.000000591001 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -645.077561797839 IErMin= 4 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-01 0.279D+00 0.209D+00 0.524D+00 + Coeff: -0.120D-01 0.279D+00 0.209D+00 0.524D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=9.28D-05 DE=-5.91D-07 OVMax= 6.48D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.57D-06 CP: 1.00D+00 1.07D+00 5.95D-01 8.94D-01 + E= -645.077561806627 Delta-E= -0.000000008787 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -645.077561806627 IErMin= 5 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-02-0.872D-03 0.126D-01 0.344D+00 0.645D+00 + Coeff: -0.108D-02-0.872D-03 0.126D-01 0.344D+00 0.645D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.53D-06 MaxDP=5.20D-05 DE=-8.79D-09 OVMax= 2.54D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.83D-07 CP: 1.00D+00 1.07D+00 5.70D-01 9.58D-01 6.67D-01 + E= -645.077561809341 Delta-E= -0.000000002714 Rises=F Damp=F + DIIS: error= 8.29D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -645.077561809341 IErMin= 6 ErrMin= 8.29D-07 + ErrMax= 8.29D-07 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-03-0.816D-02 0.157D-02 0.173D+00 0.350D+00 0.484D+00 + Coeff: -0.266D-03-0.816D-02 0.157D-02 0.173D+00 0.350D+00 0.484D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=5.48D-06 DE=-2.71D-09 OVMax= 3.18D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.97D-08 CP: 1.00D+00 1.07D+00 5.73D-01 9.66D-01 6.84D-01 + CP: 8.36D-01 + E= -645.077561809425 Delta-E= -0.000000000084 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -645.077561809425 IErMin= 7 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 8.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-03-0.408D-02-0.227D-02-0.175D-02 0.947D-02 0.151D+00 + Coeff-Com: 0.848D+00 + Coeff: 0.141D-03-0.408D-02-0.227D-02-0.175D-02 0.947D-02 0.151D+00 + Coeff: 0.848D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=6.48D-08 MaxDP=1.28D-06 DE=-8.44D-11 OVMax= 1.53D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.17D-08 CP: 1.00D+00 1.07D+00 5.75D-01 9.68D-01 6.88D-01 + CP: 8.33D-01 8.37D-01 + E= -645.077561809419 Delta-E= 0.000000000006 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -645.077561809425 IErMin= 8 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 3.44D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.625D-04-0.110D-02-0.874D-03-0.900D-02-0.128D-01 0.321D-01 + Coeff-Com: 0.328D+00 0.663D+00 + Coeff: 0.625D-04-0.110D-02-0.874D-03-0.900D-02-0.128D-01 0.321D-01 + Coeff: 0.328D+00 0.663D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=3.62D-07 DE= 5.91D-12 OVMax= 4.20D-07 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.82D-09 CP: 1.00D+00 1.07D+00 5.75D-01 9.68D-01 6.89D-01 + CP: 8.33D-01 8.54D-01 1.02D+00 + E= -645.077561809423 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 7 EnMin= -645.077561809425 IErMin= 9 ErrMin= 2.39D-08 + ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 3.18D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-04 0.900D-05-0.119D-03-0.388D-02-0.699D-02-0.894D-02 + Coeff-Com: 0.330D-01 0.398D+00 0.589D+00 + Coeff: 0.110D-04 0.900D-05-0.119D-03-0.388D-02-0.699D-02-0.894D-02 + Coeff: 0.330D-01 0.398D+00 0.589D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.10D-08 MaxDP=4.19D-07 DE=-3.41D-12 OVMax= 1.52D-07 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.69D-09 CP: 1.00D+00 1.07D+00 5.75D-01 9.68D-01 6.89D-01 + CP: 8.40D-01 8.64D-01 1.05D+00 5.98D-01 + E= -645.077561809431 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 5.34D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -645.077561809431 IErMin=10 ErrMin= 5.34D-09 + ErrMax= 5.34D-09 EMaxC= 1.00D-01 BMatC= 6.30D-15 BMatP= 1.11D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D-06 0.970D-04 0.210D-04-0.105D-02-0.220D-02-0.663D-02 + Coeff-Com: -0.809D-02 0.125D+00 0.293D+00 0.599D+00 + Coeff: 0.250D-06 0.970D-04 0.210D-04-0.105D-02-0.220D-02-0.663D-02 + Coeff: -0.809D-02 0.125D+00 0.293D+00 0.599D+00 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=3.68D-09 MaxDP=1.17D-07 DE=-8.19D-12 OVMax= 3.63D-08 + + SCF Done: E(RB3LYP) = -645.077561809 A.U. after 10 cycles + Convg = 0.3675D-08 -V/T = 2.0054 + KE= 6.416375171909D+02 PE=-2.562925781956D+03 EE= 7.551470718785D+02 + Leave Link 502 at Mon Nov 11 12:08:36 2024, MaxMem= 33554432 cpu: 14.0 + (Enter C:\G09W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Nov 11 12:08:36 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Nov 11 12:08:36 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Mon Nov 11 12:08:41 2024, MaxMem= 33554432 cpu: 5.0 + (Enter C:\G09W\l716.exe) + Dipole = 7.40754075D-01 8.87436405D-02 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000153903 0.000155500 + 2 6 0.000000000 -0.000098699 -0.000156122 + 3 6 0.000000000 0.000082181 -0.000112406 + 4 7 0.000000000 0.000045311 0.000239025 + 5 6 0.000000000 -0.000083416 -0.000160052 + 6 6 0.000000000 -0.000185803 -0.000009280 + 7 1 0.000000000 0.000004554 -0.000001279 + 8 9 0.000000000 0.000094555 0.000054439 + 9 9 0.000000000 -0.000043949 -0.000084167 + 10 9 0.000000000 0.000026258 0.000075462 + 11 9 0.000000000 0.000005107 -0.000001119 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000239025 RMS 0.000087921 + Leave Link 716 at Mon Nov 11 12:08:41 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000153081 RMS 0.000048399 + Search for a local minimum. + Step number 5 out of a maximum of 57 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .48399D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 5 + DE= -2.43D-06 DEPred=-2.00D-06 R= 1.22D+00 + SS= 1.41D+00 RLast= 4.34D-03 DXNew= 5.0454D-01 1.3025D-02 + Trust test= 1.22D+00 RLast= 4.34D-03 DXMaxT set to 3.00D-01 + Eigenvalues --- 0.02152 0.02154 0.02160 0.02166 0.02191 + Eigenvalues --- 0.02246 0.02273 0.02424 0.13648 0.18685 + Eigenvalues --- 0.19841 0.24536 0.25000 0.25006 0.25303 + Eigenvalues --- 0.26623 0.35014 0.37496 0.43166 0.45260 + Eigenvalues --- 0.46858 0.48481 0.48730 0.49223 0.50092 + Eigenvalues --- 0.54706 0.619211000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 + RFO step: Lambda=-2.00483089D-07. + DIIS coeffs: 1.38198 -0.47197 0.08999 + Iteration 1 RMS(Cart)= 0.00026073 RMS(Int)= 0.00000008 + Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 + ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 8. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.62840 -0.00008 -0.00034 0.00007 -0.00027 2.62813 + R2 2.64068 0.00006 0.00013 0.00009 0.00022 2.64090 + R3 2.59449 0.00008 0.00015 0.00007 0.00023 2.59471 + R4 2.63908 0.00000 0.00014 -0.00002 0.00012 2.63921 + R5 2.60227 -0.00001 -0.00008 0.00001 -0.00007 2.60220 + R6 2.49087 0.00011 0.00004 0.00015 0.00019 2.49106 + R7 2.60719 0.00000 0.00014 -0.00005 0.00009 2.60729 + R8 2.55878 0.00015 0.00008 0.00032 0.00040 2.55918 + R9 2.62401 -0.00004 -0.00012 -0.00006 -0.00018 2.62383 + R10 2.04335 0.00000 0.00001 -0.00001 0.00001 2.04336 + R11 2.61650 -0.00011 -0.00013 -0.00012 -0.00025 2.61625 + A1 2.07101 0.00003 -0.00003 0.00010 0.00007 2.07108 + A2 2.10309 0.00004 0.00026 0.00005 0.00031 2.10340 + A3 2.10908 -0.00007 -0.00023 -0.00015 -0.00038 2.10870 + A4 2.05233 0.00001 -0.00005 0.00000 -0.00005 2.05228 + A5 2.10286 0.00011 0.00044 0.00022 0.00066 2.10352 + A6 2.12799 -0.00011 -0.00039 -0.00022 -0.00060 2.12739 + A7 2.16194 0.00004 0.00030 -0.00004 0.00027 2.16221 + A8 2.06850 -0.00002 -0.00008 -0.00008 -0.00016 2.06834 + A9 2.05274 -0.00002 -0.00022 0.00012 -0.00011 2.05263 + A10 2.08018 -0.00010 -0.00047 0.00000 -0.00047 2.07972 + A11 2.10817 0.00003 0.00027 -0.00002 0.00025 2.10842 + A12 2.05774 -0.00001 -0.00037 0.00015 -0.00021 2.05753 + A13 2.11727 -0.00002 0.00010 -0.00013 -0.00004 2.11724 + A14 2.09273 0.00000 -0.00003 -0.00004 -0.00007 2.09266 + A15 2.08402 0.00000 -0.00006 0.00002 -0.00004 2.08398 + A16 2.10644 0.00001 0.00008 0.00002 0.00011 2.10655 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000153 0.000450 YES + RMS Force 0.000048 0.000300 YES + Maximum Displacement 0.001118 0.001800 YES + RMS Displacement 0.000261 0.001200 YES + Predicted change in Energy=-1.946436D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3909 -DE/DX = -0.0001 ! + ! R2 R(1,6) 1.3974 -DE/DX = 0.0001 ! + ! R3 R(1,9) 1.3729 -DE/DX = 0.0001 ! + ! R4 R(2,3) 1.3965 -DE/DX = 0.0 ! + ! R5 R(2,10) 1.3771 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3181 -DE/DX = 0.0001 ! + ! R7 R(3,11) 1.3797 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.354 -DE/DX = 0.0002 ! + ! R9 R(5,6) 1.3886 -DE/DX = 0.0 ! + ! R10 R(5,7) 1.0813 -DE/DX = 0.0 ! + ! R11 R(6,8) 1.3846 -DE/DX = -0.0001 ! + ! A1 A(2,1,6) 118.6603 -DE/DX = 0.0 ! + ! A2 A(2,1,9) 120.4982 -DE/DX = 0.0 ! + ! A3 A(6,1,9) 120.8415 -DE/DX = -0.0001 ! + ! A4 A(1,2,3) 117.5901 -DE/DX = 0.0 ! + ! A5 A(1,2,10) 120.4851 -DE/DX = 0.0001 ! + ! A6 A(3,2,10) 121.9248 -DE/DX = -0.0001 ! + ! A7 A(2,3,4) 123.8702 -DE/DX = 0.0 ! + ! A8 A(2,3,11) 118.5166 -DE/DX = 0.0 ! + ! A9 A(4,3,11) 117.6132 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 119.1858 -DE/DX = -0.0001 ! + ! A11 A(4,5,6) 120.7892 -DE/DX = 0.0 ! + ! A12 A(4,5,7) 117.8999 -DE/DX = 0.0 ! + ! A13 A(6,5,7) 121.3109 -DE/DX = 0.0 ! + ! A14 A(1,6,5) 119.9045 -DE/DX = 0.0 ! + ! A15 A(1,6,8) 119.4054 -DE/DX = 0.0 ! + ! A16 A(5,6,8) 120.6901 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! + ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(9,1,2,10) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! + ! D7 D(9,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(9,1,6,8) 0.0 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! + ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D12 D(10,2,3,11) 0.0 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D14 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! + ! D17 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D18 D(4,5,6,8) 180.0 -DE/DX = 0.0 ! + ! D19 D(7,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D20 D(7,5,6,8) 0.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 7 4.413 Angstoms. + Leave Link 103 at Mon Nov 11 12:08:41 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.092215 -1.400759 + 2 6 0 0.090091 1.291613 -0.696474 + 3 6 0 0.090091 1.222630 0.698364 + 4 7 0 0.090091 0.093247 1.378009 + 5 6 0 0.090091 -1.082036 0.705588 + 6 6 0 0.090091 -1.106604 -0.682762 + 7 1 0 0.090091 -1.995765 1.283775 + 8 9 0 0.090091 -2.309589 -1.368273 + 9 9 0 0.090091 0.090374 -2.773701 + 10 9 0 0.090091 2.494925 -1.366051 + 11 9 0 0.090091 2.400898 1.416112 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390889 0.000000 + 3 C 2.384147 1.396543 0.000000 + 4 N 2.778768 2.395738 1.318113 0.000000 + 5 C 2.411548 2.756807 2.304677 1.354046 0.000000 + 6 C 1.397386 2.398256 2.707921 2.384621 1.388568 + 7 H 3.400938 3.837739 3.271203 2.091136 1.081296 + 8 F 2.402023 3.663327 4.092378 3.649066 2.409935 + 9 F 1.372943 2.399551 3.652018 4.151711 3.671512 + 10 F 2.402961 1.377059 2.424983 3.646631 4.133562 + 11 F 3.642085 2.386113 1.379666 2.307965 3.554669 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.158211 0.000000 + 8 F 1.384593 2.670551 0.000000 + 9 F 2.409312 4.562355 2.781196 0.000000 + 10 F 3.665773 5.214199 4.804514 2.786278 0.000000 + 11 F 4.087523 4.398654 5.471881 4.784669 2.783751 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.000000 0.971682 0.000000 + 2 6 0 -0.978822 -0.016489 0.000000 + 3 6 0 -0.554639 -1.347053 0.000000 + 4 7 0 0.711214 -1.714529 0.000000 + 5 6 0 1.674893 -0.763339 0.000000 + 6 6 0 1.342799 0.584931 0.000000 + 7 1 0 2.706292 -1.088019 0.000000 + 8 9 0 2.329900 1.555874 0.000000 + 9 9 0 -0.350112 2.299233 0.000000 + 10 9 0 -2.313554 0.322306 0.000000 + 11 9 0 -1.509586 -2.342822 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0434717 1.1831908 0.7493244 + Leave Link 202 at Mon Nov 11 12:08:41 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + 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') (A') (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') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -24.78085 -24.77404 -24.76993 -24.75715 -14.41566 + Alpha occ. eigenvalues -- -10.37492 -10.36737 -10.36013 -10.35242 -10.30073 + Alpha occ. eigenvalues -- -1.29626 -1.28292 -1.27472 -1.26687 -1.04232 + Alpha occ. eigenvalues -- -0.89500 -0.84350 -0.73071 -0.71382 -0.63296 + Alpha occ. eigenvalues -- -0.62376 -0.59744 -0.57237 -0.55811 -0.55665 + Alpha occ. eigenvalues -- -0.51751 -0.51715 -0.50290 -0.48935 -0.47065 + Alpha occ. eigenvalues -- -0.46746 -0.44772 -0.43447 -0.42816 -0.34147 + Alpha occ. eigenvalues -- -0.33500 -0.31714 + Alpha virt. eigenvalues -- -0.09124 -0.07157 -0.05518 0.00240 0.00312 + Alpha virt. eigenvalues -- 0.03377 0.03503 0.04580 0.05550 0.07026 + Alpha virt. eigenvalues -- 0.07067 0.07828 0.07973 0.08874 0.10189 + Alpha virt. eigenvalues -- 0.10938 0.11893 0.12529 0.12797 0.12981 + Alpha virt. eigenvalues -- 0.13610 0.13725 0.15809 0.16340 0.19607 + Alpha virt. eigenvalues -- 0.20398 0.20653 0.20965 0.22014 0.22345 + Alpha virt. eigenvalues -- 0.24740 0.25184 0.25581 0.28970 0.29352 + Alpha virt. eigenvalues -- 0.30318 0.31820 0.32477 0.33301 0.34010 + Alpha virt. eigenvalues -- 0.35061 0.35721 0.36044 0.36792 0.37616 + Alpha virt. eigenvalues -- 0.38655 0.39601 0.40376 0.41525 0.48100 + Alpha virt. eigenvalues -- 0.50016 0.50737 0.55280 0.55610 0.58596 + Alpha virt. eigenvalues -- 0.64705 0.66147 0.67478 0.69543 0.69958 + Alpha virt. eigenvalues -- 0.76891 0.79833 0.81873 0.89561 0.91612 + Alpha virt. eigenvalues -- 0.96336 0.97099 1.03600 1.04230 1.08312 + Alpha virt. eigenvalues -- 1.13435 1.16555 1.20142 1.22831 1.24679 + Alpha virt. eigenvalues -- 1.25538 1.38057 1.40886 1.48604 1.52697 + Alpha virt. eigenvalues -- 1.54347 1.57454 1.63749 1.67093 1.67314 + Alpha virt. eigenvalues -- 1.69815 1.71760 1.78536 1.80159 1.80716 + Alpha virt. eigenvalues -- 1.82166 2.19337 2.30692 2.42784 2.68607 + Molecular Orbital Coefficients: + 33 34 35 36 37 + O O O O O + Eigenvalues -- -0.43447 -0.42816 -0.34147 -0.33500 -0.31714 + 1 1 C 1S -0.00444 0.00000 0.00000 0.01138 0.00000 + 2 2S 0.00849 0.00000 0.00000 -0.02290 0.00000 + 3 2PX -0.23079 0.00000 0.00000 -0.02053 0.00000 + 4 2PY -0.07135 0.00000 0.00000 0.00749 0.00000 + 5 2PZ 0.00000 -0.07333 0.35523 0.00000 -0.02414 + 6 3S 0.03079 0.00000 0.00000 -0.11264 0.00000 + 7 3PX -0.03599 0.00000 0.00000 -0.02028 0.00000 + 8 3PY -0.02734 0.00000 0.00000 0.07811 0.00000 + 9 3PZ 0.00000 -0.04890 0.21476 0.00000 -0.01553 + 10 4S 0.08047 0.00000 0.00000 -0.19072 0.00000 + 11 4PX 0.00002 0.00000 0.00000 -0.06232 0.00000 + 12 4PY -0.00547 0.00000 0.00000 0.06043 0.00000 + 13 4PZ 0.00000 -0.01358 -0.00749 0.00000 0.00004 + 14 2 C 1S -0.00864 0.00000 0.00000 -0.03199 0.00000 + 15 2S 0.01813 0.00000 0.00000 0.06408 0.00000 + 16 2PX 0.07489 0.00000 0.00000 0.01632 0.00000 + 17 2PY 0.20740 0.00000 0.00000 -0.11642 0.00000 + 18 2PZ 0.00000 -0.07159 0.25244 0.00000 0.26793 + 19 3S 0.03374 0.00000 0.00000 0.32523 0.00000 + 20 3PX 0.01149 0.00000 0.00000 0.09422 0.00000 + 21 3PY 0.02094 0.00000 0.00000 -0.12014 0.00000 + 22 3PZ 0.00000 -0.04167 0.15726 0.00000 0.17307 + 23 4S 0.04055 0.00000 0.00000 0.35681 0.00000 + 24 4PX -0.01798 0.00000 0.00000 -0.00354 0.00000 + 25 4PY -0.06937 0.00000 0.00000 -0.13608 0.00000 + 26 4PZ 0.00000 0.00527 0.05052 0.00000 0.02018 + 27 3 C 1S 0.02323 0.00000 0.00000 0.01681 0.00000 + 28 2S -0.04825 0.00000 0.00000 -0.04301 0.00000 + 29 2PX 0.04807 0.00000 0.00000 -0.16384 0.00000 + 30 2PY -0.12535 0.00000 0.00000 0.05386 0.00000 + 31 2PZ 0.00000 -0.11560 -0.04830 0.00000 0.30914 + 32 3S -0.14807 0.00000 0.00000 -0.12001 0.00000 + 33 3PX -0.04475 0.00000 0.00000 -0.13962 0.00000 + 34 3PY -0.01694 0.00000 0.00000 -0.23473 0.00000 + 35 3PZ 0.00000 -0.05773 -0.02524 0.00000 0.18210 + 36 4S -0.14404 0.00000 0.00000 -0.31100 0.00000 + 37 4PX 0.00245 0.00000 0.00000 0.08113 0.00000 + 38 4PY -0.01395 0.00000 0.00000 -0.12941 0.00000 + 39 4PZ 0.00000 -0.02216 -0.03508 0.00000 0.02666 + 40 4 N 1S -0.01009 0.00000 0.00000 -0.07945 0.00000 + 41 2S 0.01956 0.00000 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7.581140 -0.534930 0.525975 + 5 C -0.572731 -1.551229 0.619945 -0.534930 9.298927 -1.567215 + 6 C -3.249999 -1.301190 -1.724356 0.525975 -1.567215 12.957672 + 7 H 0.059661 -0.021389 0.024960 -0.091315 0.503362 -0.209801 + 8 F -0.296241 -0.005912 0.013637 0.001774 -0.143208 0.418734 + 9 F 0.594040 -0.317711 0.022157 -0.006216 0.030203 -0.350184 + 10 F -0.322527 0.507589 -0.216276 0.012819 -0.008565 0.009719 + 11 F 0.019502 -0.457384 0.396746 -0.245693 0.132697 -0.095620 + 7 8 9 10 11 + 1 C 0.059661 -0.296241 0.594040 -0.322527 0.019502 + 2 C -0.021389 -0.005912 -0.317711 0.507589 -0.457384 + 3 C 0.024960 0.013637 0.022157 -0.216276 0.396746 + 4 N -0.091315 0.001774 -0.006216 0.012819 -0.245693 + 5 C 0.503362 -0.143208 0.030203 -0.008565 0.132697 + 6 C -0.209801 0.418734 -0.350184 0.009719 -0.095620 + 7 H 0.499234 0.002781 -0.000185 -0.000015 0.000913 + 8 F 0.002781 9.302964 0.005673 -0.000034 0.000201 + 9 F -0.000185 0.005673 9.275712 0.002320 0.000359 + 10 F -0.000015 -0.000034 0.002320 9.288447 0.004861 + 11 F 0.000913 0.000201 0.000359 0.004861 9.442164 + Mulliken atomic charges: + 1 + 1 C -0.065364 + 2 C 0.627394 + 3 C 0.029544 + 4 N -0.168757 + 5 C -0.207256 + 6 C 0.586265 + 7 H 0.231794 + 8 F -0.300368 + 9 F -0.256169 + 10 F -0.278337 + 11 F -0.198746 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.065364 + 2 C 0.627394 + 3 C 0.029544 + 4 N -0.168757 + 5 C 0.024538 + 6 C 0.586265 + 8 F -0.300368 + 9 F -0.256169 + 10 F -0.278337 + 11 F -0.198746 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 1303.0270 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.8828 Y= 0.2256 Z= 0.0000 Tot= 1.8963 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -57.2044 YY= -66.1151 ZZ= -52.3365 + XY= -3.7670 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3476 YY= -7.5631 ZZ= 6.2155 + XY= -3.7670 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 4.0753 YYY= 23.8613 ZZZ= 0.0000 XYY= -4.0602 + XXY= -4.7260 XXZ= 0.0000 XZZ= -5.4566 YZZ= 4.8497 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -689.6453 YYYY= -759.9358 ZZZZ= -47.1731 XXXY= -102.2941 + XXXZ= 0.0000 YYYX= -73.7523 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -246.8149 XXZZ= -120.7607 YYZZ= -119.1406 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.5442 + N-N= 5.210636310768D+02 E-N=-2.562925782721D+03 KE= 6.416375171909D+02 + Symmetry A' KE= 6.088030768022D+02 + Symmetry A" KE= 3.283444038864D+01 + There are a total of 89796 grid points. + ElSum from density= 74.0001778962 + ElSum from atomic densities= 74.0004068490 + Hirshfeld populations (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 C 0.000019 2.951305 2.951305 0.064319 -0.290893 0.000000 + 2 C 0.000020 2.959679 2.959679 0.306521 -0.044899 0.000000 + 3 C 0.000020 2.927652 2.927652 0.225625 0.175540 0.000000 + 4 N 0.000232 3.569077 3.569077 -0.481075 1.794099 0.000000 + 5 C 0.000016 2.983396 2.983396 -0.385252 0.104331 0.000000 + 6 C 0.000019 2.958144 2.958144 -0.203875 -0.189841 0.000000 + 7 H 0.000043 0.461265 0.461265 -1.073204 0.368377 0.000000 + 8 F 0.000293 4.550353 4.550353 -1.063127 -1.043990 0.000000 + 9 F 0.000349 4.540926 4.540926 0.379823 -1.443344 0.000000 + 10 F 0.000363 4.544598 4.544598 1.444819 -0.362229 0.000000 + 11 F 0.000605 4.553527 4.553527 0.992095 1.112618 0.000000 + Tot 0.001979 36.999921 36.999921 0.206669 0.179771 0.000000 + Hirshfeld spin densities, charges and dipoles using IRadAn= 4: + 1 2 3 4 5 + 1 C 0.000000 0.097390 0.064319 -0.290893 0.000000 + 2 C 0.000000 0.080642 0.306521 -0.044899 0.000000 + 3 C 0.000000 0.144695 0.225625 0.175540 0.000000 + 4 N 0.000000 -0.138154 -0.481075 1.794099 0.000000 + 5 C 0.000000 0.033207 -0.385252 0.104331 0.000000 + 6 C 0.000000 0.083713 -0.203875 -0.189841 0.000000 + 7 H 0.000000 0.077471 -1.073204 0.368377 0.000000 + 8 F 0.000000 -0.100706 -1.063127 -1.043990 0.000000 + 9 F 0.000000 -0.081852 0.379823 -1.443344 0.000000 + 10 F 0.000000 -0.089196 1.444819 -0.362229 0.000000 + 11 F 0.000000 -0.107053 0.992095 1.112618 0.000000 + Tot 0.000000 0.000157 0.206669 0.179771 0.000000 + Dip from Atomic Chgs 0.533339 -0.091154 0.000000 + Total Dipole 0.740009 0.088617 0.000000 + EQQ=-0.174479583071E-01 EQD= 0.180449800372 EDD= 0.236030349599 + EQQ+QD+DD= 0.399032191664 + Hirshfeld charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.097390 + 2 C 0.080642 + 3 C 0.144695 + 4 N -0.138154 + 5 C 0.110678 + 6 C 0.083713 + 7 H 0.000000 + 8 F -0.100706 + 9 F -0.081852 + 10 F -0.089196 + 11 F -0.107053 + Sum of Hirshfeld charges= 0.000157 + Orbital energies and kinetic energies (alpha): + 1 2 + 33 O -0.434473 3.015578 + 34 O -0.428164 2.271176 + 35 O -0.341472 2.044905 + 36 O -0.335005 2.047675 + 37 O -0.317139 1.953602 + 38 V -0.091240 1.859471 + 39 V -0.071565 1.912966 + 40 V -0.055176 1.941633 + 41 V 0.002405 0.500045 + 42 V 0.003116 1.169099 + Total kinetic energy from orbitals= 6.416375171909D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 2.0 + (Enter C:\G09W\l602.exe) + Merz-Kollman atomic radii used. + + ********************************************************************** + + Electrostatic Properties Using The SCF Density + + ********************************************************************** + + Atomic Center 1 is at 0.000000 0.971682 0.000000 + Atomic Center 2 is at -0.978822 -0.016489 0.000000 + Atomic Center 3 is at -0.554639 -1.347053 0.000000 + Atomic Center 4 is at 0.711214 -1.714529 0.000000 + Atomic Center 5 is at 1.674893 -0.763339 0.000000 + Atomic Center 6 is at 1.342799 0.584931 0.000000 + Atomic Center 7 is at 2.706292 -1.088019 0.000000 + Atomic Center 8 is at 2.329900 1.555874 0.000000 + Atomic Center 9 is at -0.350112 2.299233 0.000000 + Atomic Center 10 is at -2.313554 0.322306 0.000000 + Atomic Center 11 is at -1.509586 -2.342822 0.000000 + 711 points will be used for fitting atomic charges + Fitting point charges to electrostatic potential + Charges from ESP fit, RMS= 0.00180 RRMS= 0.12352: + Charge= 0.00000 Dipole= 1.9151 0.2274 0.0000 Tot= 1.9285 + 1 + 1 C 0.378117 + 2 C 0.030522 + 3 C 0.629117 + 4 N -0.574493 + 5 C 0.143715 + 6 C 0.082234 + 7 H 0.160030 + 8 F -0.206250 + 9 F -0.200263 + 10 F -0.179077 + 11 F -0.263652 + ----------------------------------------------------------------- + + Electrostatic Properties (Atomic Units) + + ----------------------------------------------------------------- + Center Electric -------- Electric Field -------- + Potential X Y Z + ----------------------------------------------------------------- + 1 Atom -14.577607 + 2 Atom -14.584225 + 3 Atom -14.567515 + 4 Atom -18.294580 + 5 Atom -14.646030 + 6 Atom -14.592818 + 7 Atom -1.028936 + 8 Atom -26.497407 + 9 Atom -26.486835 + 10 Atom -26.493606 + 11 Atom -26.510855 + ----------------------------------------------------------------- + Leave Link 602 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l9999.exe) + 1|1|UNPC-CPS-DS-9O2QM0P|FOpt|RB3LYP|6-31+G|C5H1F4N1|ADMIN-SULEIM13|11- + Nov-2024|0||#p opt freq b3lyp/6-31+g pop=(mk,hirshfeld,regular) gfinpu + t||C5NHF4||0,1|C,0.09009082,0.0922145053,-1.4007592526|C,0.09009082,1. + 2916125855,-0.6964743025|C,0.09009082,1.2226295502,0.6983641415|N,0.09 + 009082,0.0932470512,1.3780086698|C,0.09009082,-1.0820360404,0.70558836 + 56|C,0.09009082,-1.106604112,-0.6827619108|H,0.09009082,-1.9957650525, + 1.283774891|F,0.09009082,-2.3095890565,-1.368272961|F,0.09009082,0.090 + 373956,-2.7737009079|F,0.09009082,2.4949246523,-1.3660507034|F,0.09009 + 082,2.400897731,1.4161122303||Version=IA32W-G09RevA.02|State=1-A'|HF=- + 645.0775618|RMSD=3.675e-009|RMSF=8.792e-005|Dipole=0.,-0.7387554,0.104 + 0796|Quadrupole=4.6210492,-0.82095,-3.8000991,0.,0.,-4.0739705|PG=CS [ + SG(C5H1F4N1)]||@ + + + HIGGLEDY-PIGGLEDY + NIC'LAUS COPERNICUS + LOOKED AT THE UNIVERSE, + SPOKE TO THE THRONG; + GIVE UP YOUR PTOLOMY, + RISE UP AND FOLLOW ME, + HELIOCENTRICALLY + PTOLEMY'S WRONG. + -- NANCY L. STARK + Leave Link 9999 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. + File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Nov 11 12:08:43 2024. + (Enter C:\G09W\l1.exe) + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=10,11=2,14=-4,16=1,24=10,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/15=8,18=1,20=1,28=1,79=1/1,2; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Mon Nov 11 12:08:43 2024, MaxMem= 0 cpu: 0.0 + (Enter C:\G09W\l101.exe) + ------ + C5NHF4 + ------ + Redundant internal coordinates taken from checkpoint file: + C:/G09W/Scratch\gxx.chk + Charge = 0 Multiplicity = 1 + C,0,0.09009082,0.0922145053,-1.4007592526 + C,0,0.09009082,1.2916125855,-0.6964743025 + C,0,0.09009082,1.2226295502,0.6983641415 + N,0,0.09009082,0.0932470512,1.3780086698 + C,0,0.09009082,-1.0820360404,0.7055883656 + C,0,0.09009082,-1.106604112,-0.6827619108 + H,0,0.09009082,-1.9957650525,1.283774891 + F,0,0.09009082,-2.3095890565,-1.368272961 + F,0,0.09009082,0.090373956,-2.7737009079 + F,0,0.09009082,2.4949246523,-1.3660507034 + F,0,0.09009082,2.400897731,1.4161122303 + Recover connectivity data from disk. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 14 12 12 1 19 19 19 + AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 + NucSpn= 0 0 0 2 0 0 1 1 1 1 + AtZEff= -3.6000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -6.7500000 -6.7500000 -6.7500000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.0000000 2.7928460 2.6288670 2.6288670 2.6288670 + + Atom 11 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= -6.7500000 + NQMom= 0.0000000 + NMagM= 2.6288670 + Leave Link 101 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3909 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3974 calculate D2E/DX2 analytically ! + ! R3 R(1,9) 1.3729 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3965 calculate D2E/DX2 analytically ! + ! R5 R(2,10) 1.3771 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3181 calculate D2E/DX2 analytically ! + ! R7 R(3,11) 1.3797 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.354 calculate D2E/DX2 analytically ! + ! R9 R(5,6) 1.3886 calculate D2E/DX2 analytically ! + ! R10 R(5,7) 1.0813 calculate D2E/DX2 analytically ! + ! R11 R(6,8) 1.3846 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 118.6603 calculate D2E/DX2 analytically ! + ! A2 A(2,1,9) 120.4982 calculate D2E/DX2 analytically ! + ! A3 A(6,1,9) 120.8415 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 117.5901 calculate D2E/DX2 analytically ! + ! A5 A(1,2,10) 120.4851 calculate D2E/DX2 analytically ! + ! A6 A(3,2,10) 121.9248 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 123.8702 calculate D2E/DX2 analytically ! + ! A8 A(2,3,11) 118.5166 calculate D2E/DX2 analytically ! + ! A9 A(4,3,11) 117.6132 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 119.1858 calculate D2E/DX2 analytically ! + ! A11 A(4,5,6) 120.7892 calculate D2E/DX2 analytically ! + ! A12 A(4,5,7) 117.8999 calculate D2E/DX2 analytically ! + ! A13 A(6,5,7) 121.3109 calculate D2E/DX2 analytically ! + ! A14 A(1,6,5) 119.9045 calculate D2E/DX2 analytically ! + ! A15 A(1,6,8) 119.4054 calculate D2E/DX2 analytically ! + ! A16 A(5,6,8) 120.6901 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! + ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! + ! D4 D(9,1,2,10) 0.0 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! + ! D7 D(9,1,6,5) 180.0 calculate D2E/DX2 analytically ! + ! D8 D(9,1,6,8) 0.0 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! + ! D11 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! + ! D12 D(10,2,3,11) 0.0 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! + ! D14 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! + ! D16 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! + ! D17 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! + ! D18 D(4,5,6,8) 180.0 calculate D2E/DX2 analytically ! + ! D19 D(7,5,6,1) 180.0 calculate D2E/DX2 analytically ! + ! D20 D(7,5,6,8) 0.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.090091 0.092215 -1.400759 + 2 6 0 0.090091 1.291613 -0.696474 + 3 6 0 0.090091 1.222630 0.698364 + 4 7 0 0.090091 0.093247 1.378009 + 5 6 0 0.090091 -1.082036 0.705588 + 6 6 0 0.090091 -1.106604 -0.682762 + 7 1 0 0.090091 -1.995765 1.283775 + 8 9 0 0.090091 -2.309589 -1.368273 + 9 9 0 0.090091 0.090374 -2.773701 + 10 9 0 0.090091 2.494925 -1.366051 + 11 9 0 0.090091 2.400898 1.416112 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.390889 0.000000 + 3 C 2.384147 1.396543 0.000000 + 4 N 2.778768 2.395738 1.318113 0.000000 + 5 C 2.411548 2.756807 2.304677 1.354046 0.000000 + 6 C 1.397386 2.398256 2.707921 2.384621 1.388568 + 7 H 3.400938 3.837739 3.271203 2.091136 1.081296 + 8 F 2.402023 3.663327 4.092378 3.649066 2.409935 + 9 F 1.372943 2.399551 3.652018 4.151711 3.671512 + 10 F 2.402961 1.377059 2.424983 3.646631 4.133562 + 11 F 3.642085 2.386113 1.379666 2.307965 3.554669 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 2.158211 0.000000 + 8 F 1.384593 2.670551 0.000000 + 9 F 2.409312 4.562355 2.781196 0.000000 + 10 F 3.665773 5.214199 4.804514 2.786278 0.000000 + 11 F 4.087523 4.398654 5.471881 4.784669 2.783751 + 11 + 11 F 0.000000 + Stoichiometry C5HF4N + Framework group CS[SG(C5HF4N)] + Deg. of freedom 19 + 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 0.000000 0.971682 0.000000 + 2 6 0 -0.978822 -0.016489 0.000000 + 3 6 0 -0.554639 -1.347053 0.000000 + 4 7 0 0.711214 -1.714529 0.000000 + 5 6 0 1.674893 -0.763339 0.000000 + 6 6 0 1.342799 0.584931 0.000000 + 7 1 0 2.706292 -1.088019 0.000000 + 8 9 0 2.329900 1.555874 0.000000 + 9 9 0 -0.350112 2.299233 0.000000 + 10 9 0 -2.313554 0.322306 0.000000 + 11 9 0 -1.509586 -2.342822 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.0434717 1.1831908 0.7493244 + Leave Link 202 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l301.exe) + Standard basis: 6-31+G (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set in the form of general basis input (Overlap normalization): + 1 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 2 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 3 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 4 0 + S 6 1.00 0.000000000000 + 0.4173511460D+04 0.1834772160D-02 + 0.6274579110D+03 0.1399462700D-01 + 0.1429020930D+03 0.6858655181D-01 + 0.4023432930D+02 0.2322408730D+00 + 0.1282021290D+02 0.4690699481D+00 + 0.4390437010D+01 0.3604551991D+00 + SP 3 1.00 0.000000000000 + 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 + 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 + 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 + SP 1 1.00 0.000000000000 + 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 5 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 6 0 + S 6 1.00 0.000000000000 + 0.3047524880D+04 0.1834737132D-02 + 0.4573695180D+03 0.1403732281D-01 + 0.1039486850D+03 0.6884262226D-01 + 0.2921015530D+02 0.2321844432D+00 + 0.9286662960D+01 0.4679413484D+00 + 0.3163926960D+01 0.3623119853D+00 + SP 3 1.00 0.000000000000 + 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 + 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 + 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 + SP 1 1.00 0.000000000000 + 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 + **** + 7 0 + S 3 1.00 0.000000000000 + 0.1873113696D+02 0.3349460434D-01 + 0.2825394365D+01 0.2347269535D+00 + 0.6401216923D+00 0.8137573261D+00 + S 1 1.00 0.000000000000 + 0.1612777588D+00 0.1000000000D+01 + **** + 8 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + 9 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + 10 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + 11 0 + S 6 1.00 0.000000000000 + 0.7001713090D+04 0.1819616901D-02 + 0.1051366090D+04 0.1391607961D-01 + 0.2392856900D+03 0.6840532453D-01 + 0.6739744530D+02 0.2331857601D+00 + 0.2151995730D+02 0.4712674392D+00 + 0.7403101300D+01 0.3566185462D+00 + SP 3 1.00 0.000000000000 + 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 + 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 + 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 + SP 1 1.00 0.000000000000 + 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 + SP 1 1.00 0.000000000000 + 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 + **** + + There are 102 symmetry adapted basis functions of A' symmetry. + There are 30 symmetry adapted basis functions of A" symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 132 basis functions, 264 primitive gaussians, 132 cartesian basis functions + 37 alpha electrons 37 beta electrons + nuclear repulsion energy 521.0636310768 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 132 RedAO= T NBF= 102 30 + NBsUse= 132 1.00D-06 NBFU= 102 30 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 708 NPtTot= 90526 NUsed= 93835 NTot= 93851 + NSgBfM= 131 131 131 131 131 NAtAll= 11 11. + Leave Link 302 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l401.exe) + Initial guess read from the checkpoint file: C:/G09W/Scratch\gxx.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Nov 11 12:08:43 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 93734 words used for storage of precomputed grid. + IEnd= 165779 IEndB= 165779 NGot= 33554432 MDV= 33422850 + LenX= 33422850 LenY= 33404985 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + E= -645.077561809429 + DIIS: error= 1.76D-09 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -645.077561809429 IErMin= 1 ErrMin= 1.76D-09 + ErrMax= 1.76D-09 EMaxC= 1.00D-01 BMatC= 4.30D-16 BMatP= 4.30D-16 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.226 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=2.91D-08 OVMax= 1.83D-08 + + SCF Done: E(RB3LYP) = -645.077561809 A.U. after 1 cycles + Convg = 0.1063D-08 -V/T = 2.0054 + KE= 6.416375172690D+02 PE=-2.562925782800D+03 EE= 7.551470726443D+02 + Leave Link 502 at Mon Nov 11 12:08:45 2024, MaxMem= 33554432 cpu: 2.0 + (Enter C:\G09W\l801.exe) + Range of M.O.s used for correlation: 1 132 + NBasis= 132 NAE= 37 NBE= 37 NFC= 0 NFV= 0 + NROrb= 132 NOA= 37 NOB= 37 NVA= 95 NVB= 95 + + **** Warning!!: The largest alpha MO coefficient is 0.91118459D+02 + + Leave Link 801 at Mon Nov 11 12:08:45 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + Leave Link 1101 at Mon Nov 11 12:08:45 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Nov 11 12:08:45 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 33554312. + G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + FoFDir/FoFCou used for L=0 through L=1. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Mon Nov 11 12:09:05 2024, MaxMem= 33554432 cpu: 20.0 + (Enter C:\G09W\l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 33554350 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + Integrals replicated using symmetry in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 36 IRICut= 90 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 33 vectors produced by pass 0 Test12= 9.76D-15 2.78D-09 XBig12= 9.87D+01 6.43D+00. + AX will form 33 AO Fock derivatives at one time. + 33 vectors produced by pass 1 Test12= 9.76D-15 2.78D-09 XBig12= 2.85D+01 9.67D-01. + 33 vectors produced by pass 2 Test12= 9.76D-15 2.78D-09 XBig12= 2.25D-01 8.38D-02. + 33 vectors produced by pass 3 Test12= 9.76D-15 2.78D-09 XBig12= 9.09D-04 5.18D-03. + 33 vectors produced by pass 4 Test12= 9.76D-15 2.78D-09 XBig12= 1.97D-06 1.88D-04. + 31 vectors produced by pass 5 Test12= 9.76D-15 2.78D-09 XBig12= 2.94D-09 7.08D-06. + 9 vectors produced by pass 6 Test12= 9.76D-15 2.78D-09 XBig12= 2.87D-12 1.96D-07. + 6 vectors produced by pass 7 Test12= 9.76D-15 2.78D-09 XBig12= 1.57D-13 1.01D-07. + 3 vectors produced by pass 8 Test12= 9.76D-15 2.78D-09 XBig12= 4.74D-16 4.72D-09. + 1 vectors produced by pass 9 Test12= 9.76D-15 2.78D-09 XBig12= 2.36D-16 3.64D-09. + Inverted reduced A of dimension 215 with in-core refinement. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 61.95 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Mon Nov 11 12:09:55 2024, MaxMem= 33554432 cpu: 50.0 + (Enter C:\G09W\l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + 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') (A') (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') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -24.78085 -24.77404 -24.76993 -24.75715 -14.41566 + Alpha occ. eigenvalues -- -10.37492 -10.36737 -10.36013 -10.35242 -10.30073 + Alpha occ. eigenvalues -- -1.29626 -1.28292 -1.27472 -1.26687 -1.04232 + Alpha occ. eigenvalues -- -0.89500 -0.84350 -0.73071 -0.71382 -0.63296 + Alpha occ. eigenvalues -- -0.62376 -0.59744 -0.57237 -0.55811 -0.55665 + Alpha occ. eigenvalues -- -0.51751 -0.51715 -0.50290 -0.48935 -0.47065 + Alpha occ. eigenvalues -- -0.46746 -0.44772 -0.43447 -0.42816 -0.34147 + Alpha occ. eigenvalues -- -0.33500 -0.31714 + Alpha virt. eigenvalues -- -0.09124 -0.07157 -0.05518 0.00240 0.00312 + Alpha virt. eigenvalues -- 0.03377 0.03503 0.04580 0.05550 0.07026 + Alpha virt. eigenvalues -- 0.07067 0.07828 0.07973 0.08874 0.10189 + Alpha virt. eigenvalues -- 0.10938 0.11893 0.12529 0.12797 0.12981 + Alpha virt. eigenvalues -- 0.13610 0.13725 0.15809 0.16340 0.19607 + Alpha virt. eigenvalues -- 0.20398 0.20653 0.20965 0.22014 0.22345 + Alpha virt. eigenvalues -- 0.24740 0.25184 0.25581 0.28970 0.29352 + Alpha virt. eigenvalues -- 0.30318 0.31820 0.32477 0.33301 0.34010 + Alpha virt. eigenvalues -- 0.35061 0.35721 0.36044 0.36792 0.37616 + Alpha virt. eigenvalues -- 0.38655 0.39601 0.40376 0.41525 0.48100 + Alpha virt. eigenvalues -- 0.50016 0.50737 0.55280 0.55610 0.58596 + Alpha virt. eigenvalues -- 0.64705 0.66147 0.67478 0.69543 0.69958 + Alpha virt. eigenvalues -- 0.76891 0.79833 0.81873 0.89561 0.91612 + Alpha virt. eigenvalues -- 0.96336 0.97099 1.03600 1.04230 1.08312 + Alpha virt. eigenvalues -- 1.13435 1.16555 1.20142 1.22831 1.24679 + Alpha virt. eigenvalues -- 1.25538 1.38057 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+ 75 4S -0.28117 + 76 4PX 0.04264 + 77 4PY -0.01828 + 78 4PZ 0.02002 + 79 7 H 1S 0.53270 + 80 2S 0.23550 + 81 8 F 1S 1.99739 + 82 2S 0.93917 + 83 2PX 1.04519 + 84 2PY 1.05721 + 85 2PZ 1.18487 + 86 3S 1.09727 + 87 3PX 0.60127 + 88 3PY 0.60744 + 89 3PZ 0.68014 + 90 4S 0.03008 + 91 4PX 0.00665 + 92 4PY 0.01112 + 93 4PZ 0.04258 + 94 9 F 1S 1.99740 + 95 2S 0.94066 + 96 2PX 1.19180 + 97 2PY 0.91374 + 98 2PZ 1.18080 + 99 3S 1.09825 + 100 3PX 0.65953 + 101 3PY 0.53695 + 102 3PZ 0.67824 + 103 4S 0.01876 + 104 4PX 0.01831 + 105 4PY -0.01562 + 106 4PZ 0.03735 + 107 10 F 1S 1.99741 + 108 2S 0.94033 + 109 2PX 0.91035 + 110 2PY 1.19104 + 111 2PZ 1.18400 + 112 3S 1.10045 + 113 3PX 0.53887 + 114 3PY 0.66106 + 115 3PZ 0.67860 + 116 4S 0.02952 + 117 4PX -0.01315 + 118 4PY 0.02125 + 119 4PZ 0.03861 + 120 11 F 1S 1.99738 + 121 2S 0.94095 + 122 2PX 1.06769 + 123 2PY 1.04385 + 124 2PZ 1.17659 + 125 3S 1.08458 + 126 3PX 0.59911 + 127 3PY 0.59360 + 128 3PZ 0.67858 + 129 4S -0.03339 + 130 4PX -0.00086 + 131 4PY 0.00855 + 132 4PZ 0.04211 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 13.619201 -3.203267 -0.580976 -0.001300 -0.572731 -3.249999 + 2 C -3.203267 13.607496 -1.861827 -0.022570 -1.551229 -1.301190 + 3 C -0.580976 -1.861827 9.327375 -0.050928 0.619945 -1.724356 + 4 N -0.001300 -0.022570 -0.050928 7.581140 -0.534930 0.525975 + 5 C -0.572731 -1.551229 0.619945 -0.534930 9.298927 -1.567215 + 6 C -3.249999 -1.301190 -1.724356 0.525975 -1.567215 12.957672 + 7 H 0.059661 -0.021389 0.024960 -0.091315 0.503362 -0.209801 + 8 F -0.296241 -0.005912 0.013637 0.001774 -0.143208 0.418734 + 9 F 0.594040 -0.317711 0.022157 -0.006216 0.030203 -0.350184 + 10 F -0.322527 0.507589 -0.216276 0.012819 -0.008565 0.009719 + 11 F 0.019502 -0.457384 0.396746 -0.245693 0.132697 -0.095620 + 7 8 9 10 11 + 1 C 0.059661 -0.296241 0.594040 -0.322527 0.019502 + 2 C -0.021389 -0.005912 -0.317711 0.507589 -0.457384 + 3 C 0.024960 0.013637 0.022157 -0.216276 0.396746 + 4 N -0.091315 0.001774 -0.006216 0.012819 -0.245693 + 5 C 0.503362 -0.143208 0.030203 -0.008565 0.132697 + 6 C -0.209801 0.418734 -0.350184 0.009719 -0.095620 + 7 H 0.499234 0.002781 -0.000185 -0.000015 0.000913 + 8 F 0.002781 9.302964 0.005673 -0.000034 0.000201 + 9 F -0.000185 0.005673 9.275712 0.002320 0.000359 + 10 F -0.000015 -0.000034 0.002320 9.288447 0.004861 + 11 F 0.000913 0.000201 0.000359 0.004861 9.442164 + Mulliken atomic charges: + 1 + 1 C -0.065364 + 2 C 0.627394 + 3 C 0.029544 + 4 N -0.168757 + 5 C -0.207256 + 6 C 0.586265 + 7 H 0.231794 + 8 F -0.300369 + 9 F -0.256169 + 10 F -0.278337 + 11 F -0.198746 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.065364 + 2 C 0.627394 + 3 C 0.029544 + 4 N -0.168757 + 5 C 0.024538 + 6 C 0.586265 + 8 F -0.300369 + 9 F -0.256169 + 10 F -0.278337 + 11 F -0.198746 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C 0.519241 + 2 C 0.392380 + 3 C 0.689249 + 4 N -0.376090 + 5 C 0.124352 + 6 C 0.420796 + 7 H 0.095784 + 8 F -0.473462 + 9 F -0.427081 + 10 F -0.454879 + 11 F -0.510290 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.519241 + 2 C 0.392380 + 3 C 0.689249 + 4 N -0.376090 + 5 C 0.220136 + 6 C 0.420796 + 7 H 0.000000 + 8 F -0.473462 + 9 F -0.427081 + 10 F -0.454879 + 11 F -0.510290 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 1303.0270 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.8828 Y= 0.2256 Z= 0.0000 Tot= 1.8963 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -57.2044 YY= -66.1151 ZZ= -52.3365 + XY= -3.7670 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3476 YY= -7.5631 ZZ= 6.2155 + XY= -3.7670 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 4.0753 YYY= 23.8613 ZZZ= 0.0000 XYY= -4.0602 + XXY= -4.7260 XXZ= 0.0000 XZZ= -5.4566 YZZ= 4.8497 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -689.6453 YYYY= -759.9358 ZZZZ= -47.1731 XXXY= -102.2941 + XXXZ= 0.0000 YYYX= -73.7523 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -246.8149 XXZZ= -120.7607 YYZZ= -119.1406 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.5442 + N-N= 5.210636310768D+02 E-N=-2.562925782761D+03 KE= 6.416375172690D+02 + Symmetry A' KE= 6.088030768638D+02 + Symmetry A" KE= 3.283444040514D+01 + There are a total of 89796 grid points. + ElSum from density= 74.0001778962 + ElSum from atomic densities= 74.0004068490 + Hirshfeld populations (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 C 0.000019 2.951305 2.951305 0.064319 -0.290893 0.000000 + 2 C 0.000020 2.959679 2.959679 0.306521 -0.044899 0.000000 + 3 C 0.000020 2.927652 2.927652 0.225625 0.175540 0.000000 + 4 N 0.000232 3.569077 3.569077 -0.481075 1.794099 0.000000 + 5 C 0.000016 2.983396 2.983396 -0.385252 0.104331 0.000000 + 6 C 0.000019 2.958144 2.958144 -0.203875 -0.189841 0.000000 + 7 H 0.000043 0.461265 0.461265 -1.073204 0.368377 0.000000 + 8 F 0.000293 4.550353 4.550353 -1.063127 -1.043990 0.000000 + 9 F 0.000349 4.540926 4.540926 0.379823 -1.443344 0.000000 + 10 F 0.000363 4.544598 4.544598 1.444819 -0.362229 0.000000 + 11 F 0.000605 4.553527 4.553527 0.992095 1.112618 0.000000 + Tot 0.001979 36.999921 36.999921 0.206669 0.179771 0.000000 + Hirshfeld spin densities, charges and dipoles using IRadAn= 4: + 1 2 3 4 5 + 1 C 0.000000 0.097390 0.064319 -0.290893 0.000000 + 2 C 0.000000 0.080642 0.306521 -0.044899 0.000000 + 3 C 0.000000 0.144695 0.225625 0.175540 0.000000 + 4 N 0.000000 -0.138154 -0.481075 1.794099 0.000000 + 5 C 0.000000 0.033207 -0.385252 0.104331 0.000000 + 6 C 0.000000 0.083713 -0.203875 -0.189841 0.000000 + 7 H 0.000000 0.077471 -1.073204 0.368377 0.000000 + 8 F 0.000000 -0.100706 -1.063127 -1.043990 0.000000 + 9 F 0.000000 -0.081852 0.379823 -1.443344 0.000000 + 10 F 0.000000 -0.089196 1.444819 -0.362229 0.000000 + 11 F 0.000000 -0.107053 0.992095 1.112618 0.000000 + Tot 0.000000 0.000157 0.206669 0.179771 0.000000 + Dip from Atomic Chgs 0.533339 -0.091154 0.000000 + Total Dipole 0.740009 0.088617 0.000000 + EQQ=-0.174479570807E-01 EQD= 0.180449805488 EDD= 0.236030349695 + EQQ+QD+DD= 0.399032198102 + Hirshfeld charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.097390 + 2 C 0.080642 + 3 C 0.144695 + 4 N -0.138154 + 5 C 0.110678 + 6 C 0.083713 + 7 H 0.000000 + 8 F -0.100706 + 9 F -0.081852 + 10 F -0.089196 + 11 F -0.107053 + Sum of Hirshfeld charges= 0.000157 + Orbital energies and kinetic energies (alpha): + 1 2 + 33 O -0.434473 3.015578 + 34 O -0.428164 2.271176 + 35 O -0.341472 2.044905 + 36 O -0.335005 2.047675 + 37 O -0.317139 1.953602 + 38 V -0.091240 1.859470 + 39 V -0.071565 1.912966 + 40 V -0.055176 1.941633 + 41 V 0.002405 0.500045 + 42 V 0.003116 1.169099 + Total kinetic energy from orbitals= 6.416375172690D+02 + Exact polarizability: 79.439 3.424 74.942 0.000 0.000 31.476 + Approx polarizability: 132.402 4.299 125.628 0.000 0.000 40.013 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Nov 11 12:09:57 2024, MaxMem= 33554432 cpu: 1.0 + (Enter C:\G09W\l602.exe) + Merz-Kollman atomic radii used. + + ********************************************************************** + + Electrostatic Properties Using The SCF Density + + ********************************************************************** + + Atomic Center 1 is at 0.000000 0.971682 0.000000 + Atomic Center 2 is at -0.978822 -0.016489 0.000000 + Atomic Center 3 is at -0.554639 -1.347053 0.000000 + Atomic Center 4 is at 0.711214 -1.714529 0.000000 + Atomic Center 5 is at 1.674893 -0.763339 0.000000 + Atomic Center 6 is at 1.342799 0.584931 0.000000 + Atomic Center 7 is at 2.706292 -1.088019 0.000000 + Atomic Center 8 is at 2.329900 1.555874 0.000000 + Atomic Center 9 is at -0.350112 2.299233 0.000000 + Atomic Center 10 is at -2.313554 0.322306 0.000000 + Atomic Center 11 is at -1.509586 -2.342822 0.000000 + 711 points will be used for fitting atomic charges + Fitting point charges to electrostatic potential + Charges from ESP fit, RMS= 0.00180 RRMS= 0.12352: + Charge= 0.00000 Dipole= 1.9151 0.2274 0.0000 Tot= 1.9285 + 1 + 1 C 0.378117 + 2 C 0.030522 + 3 C 0.629117 + 4 N -0.574493 + 5 C 0.143715 + 6 C 0.082234 + 7 H 0.160030 + 8 F -0.206250 + 9 F -0.200263 + 10 F -0.179077 + 11 F -0.263652 + ----------------------------------------------------------------- + + Electrostatic Properties (Atomic Units) + + ----------------------------------------------------------------- + Center Electric -------- Electric Field -------- + Potential X Y Z + ----------------------------------------------------------------- + 1 Atom -14.577607 + 2 Atom -14.584225 + 3 Atom -14.567515 + 4 Atom -18.294580 + 5 Atom -14.646030 + 6 Atom -14.592818 + 7 Atom -1.028936 + 8 Atom -26.497407 + 9 Atom -26.486835 + 10 Atom -26.493606 + 11 Atom -26.510855 + ----------------------------------------------------------------- + Leave Link 602 at Mon Nov 11 12:09:57 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Nov 11 12:09:57 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Nov 11 12:09:57 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Petite list used in FoFCou. + Leave Link 703 at Mon Nov 11 12:10:32 2024, MaxMem= 33554432 cpu: 35.0 + (Enter C:\G09W\l716.exe) + Dipole = 7.40754087D-01 8.87437557D-02 0.00000000D+00 + Polarizability= 7.94389285D+01 3.42390481D+00 7.49424557D+01 + 1.02179271D-09-9.54002628D-09 3.14761086D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -3.6530 0.0003 0.0010 0.0015 8.5023 8.7366 + Low frequencies --- 141.7791 153.8810 264.0238 + Diagonal vibrational polarizability: + 8.7826381 8.5580409 7.2412299 + 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 -- 141.7788 153.8808 264.0237 + Red. masses -- 13.0849 16.3856 18.8420 + Frc consts -- 0.1550 0.2286 0.7739 + IR Inten -- 1.8392 0.7497 0.1006 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 -0.17 -0.03 0.03 0.00 + 2 6 0.00 0.00 0.14 0.00 0.00 -0.02 -0.05 0.04 0.00 + 3 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.04 0.06 0.00 + 4 7 0.00 0.00 0.20 0.00 0.00 -0.34 0.00 -0.03 0.00 + 5 6 0.00 0.00 0.32 0.00 0.00 -0.24 0.03 -0.02 0.00 + 6 6 0.00 0.00 0.07 0.00 0.00 -0.02 -0.05 -0.06 0.00 + 7 1 0.00 0.00 0.52 0.00 0.00 -0.28 0.02 -0.02 0.00 + 8 9 0.00 0.00 -0.16 0.00 0.00 0.57 -0.27 0.15 0.00 + 9 9 0.00 0.00 -0.29 0.00 0.00 -0.49 0.64 0.21 0.00 + 10 9 0.00 0.00 0.43 0.00 0.00 0.34 -0.21 -0.58 0.00 + 11 9 0.00 0.00 -0.51 0.00 0.00 0.18 -0.11 0.21 0.00 + 4 5 6 + A' A" A' + Frequencies -- 273.3042 289.2184 320.4515 + Red. masses -- 17.8364 8.6393 16.7737 + Frc consts -- 0.7850 0.4258 1.0149 + IR Inten -- 1.4849 7.2365 2.9934 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.19 0.00 0.00 0.00 0.41 -0.14 0.16 0.00 + 2 6 0.10 0.05 0.00 0.00 0.00 0.44 -0.23 0.10 0.00 + 3 6 0.09 0.10 0.00 0.00 0.00 0.19 -0.10 0.07 0.00 + 4 7 0.05 0.00 0.00 0.00 0.00 -0.18 -0.09 0.17 0.00 + 5 6 -0.04 0.08 0.00 0.00 0.00 -0.17 -0.14 0.11 0.00 + 6 6 0.01 0.11 0.00 0.00 0.00 0.26 -0.14 0.07 0.00 + 7 1 -0.01 0.17 0.00 0.00 0.00 -0.61 -0.13 0.16 0.00 + 8 9 0.45 -0.31 0.00 0.00 0.00 -0.07 0.26 -0.34 0.00 + 9 9 -0.39 0.12 0.00 0.00 0.00 -0.22 0.19 0.29 0.00 + 10 9 -0.03 -0.51 0.00 0.00 0.00 -0.20 -0.31 0.00 0.00 + 11 9 -0.16 0.36 0.00 0.00 0.00 -0.07 0.40 -0.42 0.00 + 7 8 9 + A" A' A' + Frequencies -- 395.0267 465.4464 489.5505 + Red. masses -- 9.8006 15.3204 14.8016 + Frc consts -- 0.9011 1.9555 2.0900 + IR Inten -- 1.2675 0.4989 1.1714 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.14 0.15 -0.14 0.00 0.00 0.28 0.00 + 2 6 0.00 0.00 0.19 -0.08 -0.06 0.00 0.29 -0.08 0.00 + 3 6 0.00 0.00 0.39 -0.28 -0.08 0.00 -0.09 -0.27 0.00 + 4 7 0.00 0.00 0.35 -0.20 0.26 0.00 -0.07 -0.22 0.00 + 5 6 0.00 0.00 -0.33 -0.01 0.12 0.00 -0.27 0.04 0.00 + 6 6 0.00 0.00 -0.45 0.32 0.23 0.00 -0.11 0.15 0.00 + 7 1 0.00 0.00 -0.52 -0.11 -0.21 0.00 -0.24 0.15 0.00 + 8 9 0.00 0.00 0.20 0.41 0.38 0.00 -0.03 0.08 0.00 + 9 9 0.00 0.00 0.04 0.09 -0.20 0.00 0.01 0.41 0.00 + 10 9 0.00 0.00 -0.06 -0.13 -0.14 0.00 0.43 -0.07 0.00 + 11 9 0.00 0.00 -0.19 -0.27 -0.26 0.00 -0.22 -0.32 0.00 + 10 11 12 + A" A' A" + Frequencies -- 569.7567 607.9457 639.7057 + Red. masses -- 5.0003 7.5941 9.3630 + Frc consts -- 0.9564 1.6537 2.2575 + IR Inten -- 5.9782 1.4681 0.4394 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.20 -0.19 -0.09 0.00 0.00 0.00 0.53 + 2 6 0.00 0.00 0.36 -0.07 -0.21 0.00 0.00 0.00 0.07 + 3 6 0.00 0.00 0.02 0.13 -0.20 0.00 0.00 0.00 -0.45 + 4 7 0.00 0.00 -0.25 0.28 0.07 0.00 0.00 0.00 0.18 + 5 6 0.00 0.00 0.24 0.05 0.33 0.00 0.00 0.00 0.02 + 6 6 0.00 0.00 -0.22 -0.19 0.16 0.00 0.00 0.00 -0.46 + 7 1 0.00 0.00 0.81 0.16 0.68 0.00 0.00 0.00 0.51 + 8 9 0.00 0.00 0.02 0.05 -0.14 0.00 0.00 0.00 0.06 + 9 9 0.00 0.00 0.04 0.14 -0.07 0.00 0.00 0.00 -0.09 + 10 9 0.00 0.00 -0.07 -0.02 0.11 0.00 0.00 0.00 -0.01 + 11 9 0.00 0.00 0.02 -0.22 0.01 0.00 0.00 0.00 0.07 + 13 14 15 + A' A" A' + Frequencies -- 660.5249 734.1487 736.2729 + Red. masses -- 14.2652 10.7237 10.7848 + Frc consts -- 3.6670 3.4054 3.4446 + IR Inten -- 12.3387 3.9962 34.7262 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.09 0.00 0.00 0.00 0.37 0.09 0.04 0.00 + 2 6 0.13 0.03 0.00 0.00 0.00 -0.45 0.00 0.08 0.00 + 3 6 -0.17 0.19 0.00 0.00 0.00 0.55 -0.01 0.02 0.00 + 4 7 -0.26 0.49 0.00 0.00 0.00 -0.31 0.07 0.41 0.00 + 5 6 -0.22 0.23 0.00 0.00 0.00 0.21 0.50 -0.08 0.00 + 6 6 -0.14 0.07 0.00 0.00 0.00 -0.28 0.14 -0.19 0.00 + 7 1 -0.26 0.16 0.00 0.00 0.00 0.37 0.45 -0.27 0.00 + 8 9 -0.17 -0.23 0.00 0.00 0.00 0.01 -0.18 -0.17 0.00 + 9 9 0.10 -0.29 0.00 0.00 0.00 -0.03 -0.12 0.20 0.00 + 10 9 0.40 -0.16 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 + 11 9 0.11 0.03 0.00 0.00 0.00 -0.05 -0.25 -0.20 0.00 + 16 17 18 + A" A' A' + Frequencies -- 943.7427 954.6317 1066.4857 + Red. masses -- 1.4058 9.9226 11.2356 + Frc consts -- 0.7377 5.3278 7.5293 + IR Inten -- 21.7175 143.7300 90.8398 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.01 0.35 0.24 0.00 -0.35 0.13 0.00 + 2 6 0.00 0.00 -0.01 0.23 0.37 0.00 -0.22 0.34 0.00 + 3 6 0.00 0.00 0.04 0.05 0.13 0.00 0.05 0.36 0.00 + 4 7 0.00 0.00 0.01 0.14 -0.20 0.00 0.04 -0.16 0.00 + 5 6 0.00 0.00 -0.17 -0.12 0.18 0.00 0.23 -0.10 0.00 + 6 6 0.00 0.00 0.06 0.09 0.11 0.00 -0.32 -0.13 0.00 + 7 1 0.00 0.00 0.98 -0.01 0.56 0.00 0.35 0.24 0.00 + 8 9 0.00 0.00 -0.01 -0.15 -0.12 0.00 0.17 0.13 0.00 + 9 9 0.00 0.00 0.00 0.00 -0.23 0.00 0.05 -0.18 0.00 + 10 9 0.00 0.00 0.00 -0.20 -0.01 0.00 0.22 -0.06 0.00 + 11 9 0.00 0.00 0.00 -0.12 -0.18 0.00 -0.11 -0.17 0.00 + 19 20 21 + A' A' A' + Frequencies -- 1227.5429 1286.5669 1312.5493 + Red. masses -- 7.2035 2.7610 3.0372 + Frc consts -- 6.3954 2.6926 3.0828 + IR Inten -- 5.7210 31.0348 33.7418 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.35 0.00 0.00 -0.07 0.00 -0.15 0.09 0.00 + 2 6 0.33 -0.08 0.00 -0.11 0.00 0.00 0.02 0.04 0.00 + 3 6 0.15 -0.15 0.00 0.22 0.14 0.00 -0.03 -0.07 0.00 + 4 7 0.01 0.24 0.00 0.11 0.05 0.00 -0.10 -0.11 0.00 + 5 6 -0.05 -0.21 0.00 -0.18 -0.04 0.00 0.19 0.10 0.00 + 6 6 -0.26 -0.09 0.00 0.06 0.07 0.00 0.09 0.22 0.00 + 7 1 -0.20 -0.66 0.00 -0.44 -0.81 0.00 -0.12 -0.90 0.00 + 8 9 0.07 0.07 0.00 -0.02 -0.01 0.00 -0.05 -0.07 0.00 + 9 9 0.04 -0.14 0.00 0.00 0.02 0.00 0.02 -0.05 0.00 + 10 9 -0.13 0.04 0.00 0.03 0.00 0.00 0.01 0.00 0.00 + 11 9 -0.02 0.01 0.00 -0.06 -0.06 0.00 0.03 0.02 0.00 + 22 23 24 + A' A' A' + Frequencies -- 1343.4901 1470.7861 1513.3481 + Red. masses -- 11.2205 7.1589 4.6471 + Frc consts -- 11.9325 9.1242 6.2706 + IR Inten -- 2.8491 312.0161 110.7135 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.26 -0.13 0.00 -0.07 -0.15 0.00 -0.08 0.28 0.00 + 2 6 0.12 0.30 0.00 0.28 -0.26 0.00 -0.24 -0.08 0.00 + 3 6 0.45 -0.24 0.00 0.24 0.36 0.00 0.13 -0.09 0.00 + 4 7 -0.33 0.02 0.00 -0.28 -0.06 0.00 -0.07 0.06 0.00 + 5 6 -0.09 0.34 0.00 0.10 -0.11 0.00 -0.07 -0.20 0.00 + 6 6 0.23 -0.41 0.00 -0.01 0.21 0.00 0.27 0.10 0.00 + 7 1 -0.17 0.26 0.00 0.35 0.59 0.00 0.26 0.78 0.00 + 8 9 0.03 0.04 0.00 -0.01 -0.02 0.00 -0.05 -0.03 0.00 + 9 9 -0.02 0.03 0.00 0.01 0.04 0.00 0.02 -0.08 0.00 + 10 9 -0.02 0.01 0.00 -0.09 0.03 0.00 0.06 0.00 0.00 + 11 9 -0.02 -0.02 0.00 -0.05 -0.07 0.00 0.00 0.01 0.00 + 25 26 27 + A' A' A' + Frequencies -- 1627.1580 1640.3311 3261.6390 + Red. masses -- 9.8116 11.3323 1.0939 + Frc consts -- 15.3055 17.9652 6.8563 + IR Inten -- 41.7024 1.3913 2.6783 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.35 0.00 0.55 0.09 0.00 0.00 0.00 0.00 + 2 6 0.08 0.47 0.00 -0.36 -0.05 0.00 0.00 0.00 0.00 + 3 6 0.08 -0.32 0.00 0.34 -0.16 0.00 0.00 0.00 0.00 + 4 7 0.00 0.11 0.00 -0.33 -0.05 0.00 0.00 0.00 0.00 + 5 6 -0.02 -0.38 0.00 0.18 0.11 0.00 -0.08 0.03 0.00 + 6 6 -0.14 0.39 0.00 -0.40 0.07 0.00 0.00 0.00 0.00 + 7 1 0.26 0.37 0.00 0.06 -0.28 0.00 0.95 -0.31 0.00 + 8 9 0.00 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.00 + 9 9 -0.01 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 10 9 0.00 -0.02 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 + 11 9 0.01 0.02 0.00 0.00 0.01 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 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 9 and mass 18.99840 + Atom 9 has atomic number 9 and mass 18.99840 + Atom 10 has atomic number 9 and mass 18.99840 + Atom 11 has atomic number 9 and mass 18.99840 + Molecular mass: 151.00451 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 883.174041525.317162408.49120 + X 0.69935 0.71477 0.00000 + Y 0.71477 -0.69935 0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.09807 0.05678 0.03596 + Rotational constants (GHZ): 2.04347 1.18319 0.74932 + Zero-point vibrational energy 145880.5 (Joules/Mol) + 34.86626 (Kcal/Mol) + Warning -- explicit consideration of 11 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 203.99 221.40 379.87 393.22 416.12 + (Kelvin) 461.06 568.35 669.67 704.35 819.75 + 874.70 920.39 950.35 1056.27 1059.33 + 1357.83 1373.50 1534.43 1766.16 1851.08 + 1888.46 1932.98 2116.13 2177.37 2341.11 + 2360.07 4692.77 + + Zero-point correction= 0.055563 (Hartree/Particle) + Thermal correction to Energy= 0.063219 + Thermal correction to Enthalpy= 0.064163 + Thermal correction to Gibbs Free Energy= 0.022828 + Sum of electronic and zero-point Energies= -645.021999 + Sum of electronic and thermal Energies= -645.014343 + Sum of electronic and thermal Enthalpies= -645.013399 + Sum of electronic and thermal Free Energies= -645.054734 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 39.670 28.178 86.997 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.947 + Rotational 0.889 2.981 29.563 + Vibrational 37.893 22.217 16.487 + Vibration 1 0.615 1.911 2.780 + Vibration 2 0.619 1.898 2.624 + Vibration 3 0.671 1.739 1.635 + Vibration 4 0.676 1.723 1.575 + Vibration 5 0.686 1.694 1.479 + Vibration 6 0.706 1.634 1.308 + Vibration 7 0.762 1.481 0.981 + Vibration 8 0.823 1.327 0.750 + Vibration 9 0.845 1.273 0.685 + Vibration 10 0.926 1.097 0.505 + Vibration 11 0.967 1.015 0.436 + Q Log10(Q) Ln(Q) + Total Bot 0.316083D-10 -10.500199 -24.177603 + Total V=0 0.114004D+16 15.056920 34.669839 + Vib (Bot) 0.672107D-24 -24.172562 -55.659380 + Vib (Bot) 1 0.143348D+01 0.156393 0.360108 + Vib (Bot) 2 0.131621D+01 0.119325 0.274755 + Vib (Bot) 3 0.734195D+00 -0.134188 -0.308980 + Vib (Bot) 4 0.705933D+00 -0.151237 -0.348235 + Vib (Bot) 5 0.661489D+00 -0.179477 -0.413262 + Vib (Bot) 6 0.586459D+00 -0.231762 -0.533652 + Vib (Bot) 7 0.452837D+00 -0.344058 -0.792223 + Vib (Bot) 8 0.363779D+00 -0.439162 -1.011208 + Vib (Bot) 9 0.338823D+00 -0.470027 -1.082277 + Vib (Bot) 10 0.270190D+00 -0.568331 -1.308631 + Vib (Bot) 11 0.243604D+00 -0.613315 -1.412210 + Vib (V=0) 0.242414D+02 1.384558 3.188062 + Vib (V=0) 1 0.201818D+01 0.304960 0.702197 + Vib (V=0) 2 0.190798D+01 0.280573 0.646044 + Vib (V=0) 3 0.138828D+01 0.142477 0.328066 + Vib (V=0) 4 0.136507D+01 0.135154 0.311204 + Vib (V=0) 5 0.132920D+01 0.123589 0.284575 + Vib (V=0) 6 0.127067D+01 0.104033 0.239545 + Vib (V=0) 7 0.117458D+01 0.069884 0.160913 + Vib (V=0) 8 0.111833D+01 0.048571 0.111839 + Vib (V=0) 9 0.110399D+01 0.042964 0.098929 + Vib (V=0) 10 0.106833D+01 0.028707 0.066100 + Vib (V=0) 11 0.105619D+01 0.023740 0.054664 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.729357D+08 7.862940 18.105089 + Rotational 0.644796D+06 5.809422 13.376689 + + C5NHF4 + IR Spectrum + + 3 11 11 111 1 1 + 2 66 54 332 2 0 99 77 6665 44 3 3222 11 + 6 42 17 418 2 6 54 33 6407 96 9 2876 54 + 2 07 31 337 8 6 54 64 1080 05 5 0934 42 + + X XX XX XXX X X XX XX XXXX XX X XXXX XX + X XX XX X X X + X XX X X + XX X X + XX X X + XX X X + XX X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000153899 0.000155487 + 2 6 0.000000000 -0.000098709 -0.000156120 + 3 6 0.000000000 0.000082178 -0.000112408 + 4 7 0.000000000 0.000045310 0.000239031 + 5 6 0.000000000 -0.000083415 -0.000160061 + 6 6 0.000000000 -0.000185794 -0.000009274 + 7 1 0.000000000 0.000004552 -0.000001278 + 8 9 0.000000000 0.000094556 0.000054440 + 9 9 0.000000000 -0.000043948 -0.000084161 + 10 9 0.000000000 0.000026260 0.000075461 + 11 9 0.000000000 0.000005111 -0.000001117 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000239031 RMS 0.000087921 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.128409D+00 + 2 0.000000D+00 0.709816D+00 + 3 0.000000D+00 0.625833D-02 0.695501D+00 + 4 -0.549622D-01 0.000000D+00 0.000000D+00 0.117182D+00 + 5 0.000000D+00 -0.288494D+00 -0.147079D+00 0.000000D+00 0.702787D+00 + 6 0.000000D+00 -0.636267D-01 -0.166055D+00 0.000000D+00 0.875333D-02 + 7 -0.264954D-02 0.000000D+00 0.000000D+00 -0.623241D-01 0.000000D+00 + 8 0.000000D+00 0.451953D-01 -0.332857D-01 0.000000D+00 -0.967470D-01 + 9 0.000000D+00 -0.846413D-01 -0.303952D-01 0.000000D+00 0.454563D-01 + 10 0.642419D-03 0.000000D+00 0.000000D+00 0.127803D-01 0.000000D+00 + 11 0.000000D+00 -0.810151D-01 0.249824D-02 0.000000D+00 0.215812D-01 + 12 0.000000D+00 0.387403D-02 0.434942D-02 0.000000D+00 0.353621D-01 + 13 0.119498D-02 0.000000D+00 0.000000D+00 0.368399D-02 0.000000D+00 + 14 0.000000D+00 0.438170D-01 0.283244D-01 0.000000D+00 -0.144633D-01 + 15 0.000000D+00 0.739901D-01 -0.300133D-01 0.000000D+00 -0.244117D-01 + 16 -0.570511D-01 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-0.202735D-02 0.000000D+00 0.920403D-02 -0.650301D-03 + 33 -0.189066D-02 -0.283158D-02 0.000000D+00 0.110626D-02 0.284777D-02 + 31 32 33 + 31 0.199155D-01 + 32 0.000000D+00 0.279734D+00 + 33 0.000000D+00 0.130370D+00 0.147443D+00 + Leave Link 716 at Mon Nov 11 12:10:32 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000153082 RMS 0.000048399 + 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. + Eigenvalues --- 0.01760 0.02096 0.02439 0.02657 0.03098 + Eigenvalues --- 0.03302 0.03760 0.04488 0.12038 0.15363 + Eigenvalues --- 0.17036 0.18946 0.19217 0.20020 0.20645 + Eigenvalues --- 0.21934 0.32238 0.33255 0.36903 0.37626 + Eigenvalues --- 0.38599 0.39876 0.44276 0.45431 0.48606 + Eigenvalues --- 0.51864 0.572721000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + Angle between quadratic step and forces= 22.35 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00028101 RMS(Int)= 0.00000009 + Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 + ClnCor: largest displacement from symmetrization is 1.82D-10 for atom 11. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62840 -0.00008 0.00000 -0.00034 -0.00034 2.62806 + R2 2.64068 0.00006 0.00000 0.00022 0.00022 2.64090 + R3 2.59449 0.00008 0.00000 0.00026 0.00026 2.59475 + R4 2.63908 0.00000 0.00000 0.00011 0.00011 2.63920 + R5 2.60227 -0.00001 0.00000 -0.00005 -0.00005 2.60222 + R6 2.49087 0.00011 0.00000 0.00022 0.00022 2.49109 + R7 2.60719 0.00000 0.00000 0.00000 0.00000 2.60719 + R8 2.55878 0.00015 0.00000 0.00049 0.00049 2.55926 + R9 2.62401 -0.00004 0.00000 -0.00020 -0.00020 2.62382 + R10 2.04335 0.00000 0.00000 -0.00001 -0.00001 2.04334 + R11 2.61650 -0.00011 0.00000 -0.00034 -0.00034 2.61617 + A1 2.07101 0.00003 0.00000 0.00007 0.00007 2.07109 + A2 2.10309 0.00004 0.00000 0.00032 0.00032 2.10341 + A3 2.10908 -0.00007 0.00000 -0.00039 -0.00039 2.10869 + A4 2.05233 0.00001 0.00000 -0.00004 -0.00004 2.05229 + A5 2.10286 0.00011 0.00000 0.00070 0.00070 2.10356 + A6 2.12799 -0.00011 0.00000 -0.00065 -0.00065 2.12733 + A7 2.16194 0.00004 0.00000 0.00031 0.00031 2.16225 + A8 2.06850 -0.00002 0.00000 -0.00018 -0.00018 2.06832 + A9 2.05274 -0.00002 0.00000 -0.00013 -0.00013 2.05261 + A10 2.08018 -0.00010 0.00000 -0.00053 -0.00053 2.07965 + A11 2.10817 0.00003 0.00000 0.00025 0.00025 2.10842 + A12 2.05774 -0.00001 0.00000 -0.00020 -0.00020 2.05754 + A13 2.11727 -0.00002 0.00000 -0.00005 -0.00005 2.11722 + A14 2.09273 0.00000 0.00000 -0.00005 -0.00005 2.09268 + A15 2.08402 0.00000 0.00000 -0.00005 -0.00005 2.08397 + A16 2.10644 0.00001 0.00000 0.00010 0.00010 2.10654 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000153 0.000450 YES + RMS Force 0.000048 0.000300 YES + Maximum Displacement 0.001180 0.001800 YES + RMS Displacement 0.000281 0.001200 YES + Predicted change in Energy=-2.382797D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3909 -DE/DX = -0.0001 ! + ! R2 R(1,6) 1.3974 -DE/DX = 0.0001 ! + ! R3 R(1,9) 1.3729 -DE/DX = 0.0001 ! + ! R4 R(2,3) 1.3965 -DE/DX = 0.0 ! + ! R5 R(2,10) 1.3771 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3181 -DE/DX = 0.0001 ! + ! R7 R(3,11) 1.3797 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.354 -DE/DX = 0.0002 ! + ! R9 R(5,6) 1.3886 -DE/DX = 0.0 ! + ! R10 R(5,7) 1.0813 -DE/DX = 0.0 ! + ! R11 R(6,8) 1.3846 -DE/DX = -0.0001 ! + ! A1 A(2,1,6) 118.6603 -DE/DX = 0.0 ! + ! A2 A(2,1,9) 120.4982 -DE/DX = 0.0 ! + ! A3 A(6,1,9) 120.8415 -DE/DX = -0.0001 ! + ! A4 A(1,2,3) 117.5901 -DE/DX = 0.0 ! + ! A5 A(1,2,10) 120.4851 -DE/DX = 0.0001 ! + ! A6 A(3,2,10) 121.9248 -DE/DX = -0.0001 ! + ! A7 A(2,3,4) 123.8702 -DE/DX = 0.0 ! + ! A8 A(2,3,11) 118.5166 -DE/DX = 0.0 ! + ! A9 A(4,3,11) 117.6132 -DE/DX = 0.0 ! + ! A10 A(3,4,5) 119.1858 -DE/DX = -0.0001 ! + ! A11 A(4,5,6) 120.7892 -DE/DX = 0.0 ! + ! A12 A(4,5,7) 117.8999 -DE/DX = 0.0 ! + ! A13 A(6,5,7) 121.3109 -DE/DX = 0.0 ! + ! A14 A(1,6,5) 119.9045 -DE/DX = 0.0 ! + ! A15 A(1,6,8) 119.4054 -DE/DX = 0.0 ! + ! A16 A(5,6,8) 120.6901 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! + ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D4 D(9,1,2,10) 0.0 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! + ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! + ! D7 D(9,1,6,5) 180.0 -DE/DX = 0.0 ! + ! D8 D(9,1,6,8) 0.0 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! + ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D12 D(10,2,3,11) 0.0 -DE/DX = 0.0 ! + ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D14 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! + ! D17 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! + ! D18 D(4,5,6,8) 180.0 -DE/DX = 0.0 ! + ! D19 D(7,5,6,1) 180.0 -DE/DX = 0.0 ! + ! D20 D(7,5,6,8) 0.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Nov 11 12:10:32 2024, MaxMem= 33554432 cpu: 0.0 + (Enter C:\G09W\l9999.exe) + 1|1|UNPC-CPS-DS-9O2QM0P|Freq|RB3LYP|6-31+G|C5H1F4N1|ADMIN-SULEIM13|11- + Nov-2024|0||#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 + 1+G Freq||C5NHF4||0,1|C,0.09009082,0.0922145053,-1.4007592526|C,0.0900 + 9082,1.2916125855,-0.6964743025|C,0.09009082,1.2226295502,0.6983641415 + |N,0.09009082,0.0932470512,1.3780086698|C,0.09009082,-1.0820360404,0.7 + 055883656|C,0.09009082,-1.106604112,-0.6827619108|H,0.09009082,-1.9957 + 650525,1.283774891|F,0.09009082,-2.3095890565,-1.368272961|F,0.0900908 + 2,0.090373956,-2.7737009079|F,0.09009082,2.4949246523,-1.3660507034|F, + 0.09009082,2.400897731,1.4161122303||Version=IA32W-G09RevA.02|State=1- + 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9,0.00000927,0.,-0.00000455,0.00000128,0.,-0.00009456,-0.00005444,0.,0 + .00004395,0.00008416,0.,-0.00002626,-0.00007546,0.,-0.00000511,0.00000 + 112|||@ + + + SLITHERY-DITHERY + FRIEDRICH A. KEKULE + DREAMT ON A BUS OF THINGS + FREUD WOULD THINK KEEN. + MOST OF THE TIME THEY WERE + HERPETOLOGICAL + BITING THEIR TAILS IN THE + SHAPE OF BENZENE. + Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. + File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Nov 11 12:10:32 2024. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 9d071e7..0cd19ca 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -441,6 +441,7 @@ regressions: tests: - GenericMP5Test - loc_entry: Gaussian/Gaussian09/100.g09 + - loc_entry: Gaussian/Gaussian09/1504.log - loc_entry: Gaussian/Gaussian09/25DMF_HRANH.log - loc_entry: Gaussian/Gaussian09/2D-PES-all-converged.log - loc_entry: Gaussian/Gaussian09/2D-PES-one-unconverged.log