Gaussian 09 GINC-KIMIK2028 CBGUSER 000103340 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 155.12640319999997 0 1 AuxInfo=1/0/N:10,9,7,5,6,8,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SFO1O1CCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5797.inp" -scrdir="/scratch/" chk=000103340.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 2 3 4 8 6 7 11 12 8 13 14 9 15 16 17 18 10 19 20 21 22 23 1.5884 1.4503 1.4503 1.7647 1.5284 1.5296 1.0968 1.0969 1.521 1.097 1.0967 1.5284 1.0969 1.0969 1.0943 1.0945 1.5203 1.0961 1.0962 1.0948 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 6 6 17 7 7 7 10 10 19 9 9 9 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 105.34 105.3463 105.8801 121.6607 108.7402 108.7427 111.3328 109.6326 109.5018 109.6549 109.4768 107.1476 111.2912 109.6161 109.5589 109.8319 109.8165 106.6133 111.3321 109.6683 109.4825 109.4805 109.6582 107.1245 111.3594 107.3893 106.9131 111.4627 110.6615 108.8798 111.4874 109.8668 109.8707 109.215 109.0755 107.2234 110.9951 110.2638 111.0107 108.08 108.3086 108.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 3 3 3 4 4 4 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 17 18 6 17 18 6 17 18 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 -172.7701 64.9421 -51.7783 -60.0049 177.7073 60.9868 74.4564 -47.8314 -164.5519 -178.4287 59.8734 -56.789 60.0578 -61.64 -178.3024 -57.2273 -178.9252 64.4124 178.6466 57.329 -59.9377 -59.8529 178.8295 61.5628 57.4305 -63.8871 178.8463 -179.1638 -59.2583 62.0642 -57.5915 62.314 -176.3635 59.3466 179.252 -59.4255 178.6165 -60.1637 57.5699 -59.9564 61.2634 178.997 57.3032 178.523 -63.7434 60.2049 179.9425 -60.3148 -61.3938 58.3438 178.0865 -178.2857 -58.548 61.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3689 LenP2D= 12295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.93D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00378 0.00391 0.00395 0.00476 0.00498 0.03533 0.03593 0.03641 0.03879 0.04151 0.04614 0.04794 0.04873 0.04889 0.04999 0.05566 0.05598 0.07023 0.07902 0.08137 0.08205 0.08377 0.08469 0.11540 0.11817 0.11843 0.12083 0.12225 0.12230 0.14108 0.16000 0.16006 0.16363 0.21757 0.21904 0.21958 0.22060 0.23474 0.24631 0.24899 0.26123 0.26663 0.28916 0.29683 0.29730 0.30260 0.33683 0.34015 0.34027 0.34030 0.34041 0.34076 0.34100 0.34124 0.34204 0.34272 0.34303 0.34318 0.35134 0.38187 0.50703 0.95816 RFO step: Lambda=-4.11789509D-08. 1 2 3 0.00130492 0.00000130 0.00000000 0.00000113 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.53541 3.03674 3.03660 3.66007 2.93504 2.92319 2.09512 2.09548 2.88448 2.09118 2.09097 2.92142 2.09623 2.09632 2.08196 2.08182 2.91766 2.09567 2.09553 2.09022 2.08831 2.09036 1.87437 1.87407 1.64335 2.11328 1.94662 1.94856 1.94942 1.91483 1.91535 1.90955 1.90837 1.86435 1.91860 1.90863 1.90926 1.92468 1.92242 1.87977 1.96778 1.90907 1.91019 1.90751 1.90784 1.85823 1.93239 1.77995 1.77978 2.00447 2.00246 1.93783 1.96553 1.90694 1.90762 1.91177 1.91200 1.85679 1.93804 1.94304 1.93857 1.88111 1.87939 1.88098 -3.10936 1.03312 -0.97113 -1.18005 2.96244 0.95819 1.24439 -0.89630 -2.90056 -3.12391 1.04390 -1.01092 1.03878 -1.07660 -3.13143 -1.00454 -3.11992 1.10844 -3.13932 1.01770 -1.01194 -1.01577 3.14125 1.11161 1.02046 -1.10570 -3.13534 -3.13650 -1.13250 1.14417 -1.03078 0.97322 -3.03329 1.04163 3.04563 -0.96089 -3.13632 -1.00775 1.01751 -1.00927 1.11930 -3.13863 1.01815 -3.13646 -1.11120 1.04459 3.14064 -1.04630 -1.08125 1.01479 3.11104 -3.11173 -1.01568 1.08057 -0.00005 0.00002 0.00004 0.00007 0.00006 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00017 0.00018 0.00009 0.00023 0.00007 -0.00002 -0.00002 -0.00024 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00005 0.00011 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00021 -0.00003 -0.00003 -0.00012 -0.00012 -0.00005 -0.00003 0.00006 0.00005 0.00009 0.00003 -0.00015 -0.00016 0.00015 0.00014 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00006 0.00001 -0.00003 -0.00001 0.00011 0.00010 -0.00021 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00006 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00266 -0.00277 -0.00254 -0.00254 -0.00266 -0.00242 -0.00275 -0.00287 -0.00263 0.00014 0.00003 0.00023 0.00017 0.00006 0.00027 0.00011 0.00000 0.00020 0.00049 0.00053 0.00046 0.00039 0.00044 0.00036 0.00058 0.00062 0.00054 0.00035 0.00039 0.00030 0.00028 0.00032 0.00023 0.00045 0.00048 0.00039 0.00041 0.00039 0.00045 0.00039 0.00036 0.00043 0.00043 0.00040 0.00047 -0.00007 -0.00009 -0.00010 -0.00005 -0.00007 -0.00008 -0.00010 -0.00012 -0.00013 -0.00026 -0.00004 -0.00003 0.00017 0.00006 -0.00009 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00011 0.00011 0.00008 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00004 0.00006 0.00004 -0.00005 -0.00004 0.00004 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00038 -0.00038 -0.00040 -0.00038 -0.00038 -0.00040 -0.00031 -0.00031 -0.00033 0.00006 0.00010 0.00001 0.00007 0.00012 0.00002 0.00002 0.00007 -0.00002 0.00034 0.00031 0.00038 0.00035 0.00032 0.00039 0.00036 0.00032 0.00039 -0.00029 -0.00033 -0.00022 -0.00030 -0.00033 -0.00022 -0.00027 -0.00031 -0.00020 0.00026 0.00027 0.00026 0.00024 0.00025 0.00024 0.00026 0.00027 0.00026 0.00002 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00006 -0.00022 0.00013 0.00015 0.00026 0.00029 -0.00001 -0.00002 -0.00003 -0.00023 -0.00002 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00032 0.00005 -0.00007 -0.00013 -0.00013 -0.00003 -0.00003 0.00005 0.00003 0.00012 0.00004 -0.00013 -0.00016 0.00010 0.00011 0.00004 0.00003 -0.00006 -0.00004 0.00001 0.00001 0.00004 -0.00004 -0.00005 -0.00005 0.00014 0.00012 -0.00017 -0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00304 -0.00316 -0.00294 -0.00292 -0.00304 -0.00282 -0.00306 -0.00318 -0.00296 0.00020 0.00013 0.00025 0.00024 0.00018 0.00029 0.00013 0.00007 0.00018 0.00084 0.00084 0.00084 0.00075 0.00075 0.00075 0.00093 0.00094 0.00094 0.00006 0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00017 0.00017 0.00019 0.00067 0.00065 0.00071 0.00063 0.00061 0.00067 0.00069 0.00067 0.00073 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 3.53519 3.03687 3.03676 3.66033 2.93534 2.92317 2.09510 2.09546 2.88424 2.09116 2.09097 2.92148 2.09621 2.09631 2.08198 2.08186 2.91773 2.09566 2.09552 2.09022 2.08832 2.09036 1.87436 1.87399 1.64367 2.11333 1.94655 1.94842 1.94929 1.91480 1.91533 1.90960 1.90840 1.86447 1.91864 1.90850 1.90910 1.92478 1.92252 1.87982 1.96781 1.90901 1.91015 1.90752 1.90784 1.85828 1.93235 1.77991 1.77973 2.00461 2.00259 1.93765 1.96552 1.90698 1.90761 1.91174 1.91198 1.85682 1.93800 1.94304 1.93855 1.88113 1.87942 1.88100 -3.11240 1.02997 -0.97407 -1.18297 2.95940 0.95536 1.24133 -0.89948 -2.90352 -3.12371 1.04403 -1.01068 1.03902 -1.07643 -3.13113 -1.00442 -3.11986 1.10862 -3.13849 1.01854 -1.01110 -1.01502 -3.14118 1.11236 1.02140 -1.10476 -3.13440 -3.13644 -1.13243 1.14425 -1.03079 0.97322 -3.03329 1.04180 3.04580 -0.96070 -3.13566 -1.00710 1.01822 -1.00865 1.11991 -3.13796 1.01884 -3.13578 -1.11047 1.04454 3.14059 -1.04634 -1.08132 1.01472 3.11098 -3.11180 -1.01576 1.08050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.007670 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.885734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 2 3 4 8 6 7 11 12 8 13 14 9 15 16 17 18 10 19 20 21 22 23 1.8709 1.607 1.6069 1.9368 1.5532 1.5469 1.1087 1.1089 1.5264 1.1066 1.1065 1.5459 1.1093 1.1093 1.1017 1.1017 1.544 1.109 1.1089 1.1061 1.1051 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 1 1 1 6 6 17 7 7 7 10 10 19 9 9 9 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 107.3936 107.3765 94.1572 121.0823 111.533 111.644 111.6936 109.7117 109.7415 109.4092 109.3413 106.8195 109.9278 109.3562 109.3925 110.2762 110.1464 107.7031 112.7457 109.3817 109.4457 109.2923 109.311 106.469 110.718 101.9839 101.9736 114.8474 114.7326 111.0293 112.6167 109.2597 109.2983 109.5364 109.5497 106.3864 111.0413 111.3279 111.072 107.7798 107.6812 107.7725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 7 7 7 19 19 19 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 17 18 6 17 18 6 17 18 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 -178.1535 59.1937 -55.6418 -67.6117 169.7355 54.9 71.2984 -51.3545 -166.1899 -178.9866 59.8111 -57.9217 59.5176 -61.6847 -179.4174 -57.5562 -178.7585 63.5087 -179.8699 58.3097 -57.9799 -58.1993 -180.0197 63.6906 58.4683 -63.3521 -179.6418 -179.7082 -64.8873 65.5562 -59.0592 55.7617 -173.7948 59.6807 174.5016 -55.0549 -179.6981 -57.7397 58.299 -57.8272 64.1312 -179.83 58.3359 -179.7056 -63.6669 59.8505 179.9452 -59.9487 -61.9512 58.1435 178.2496 -178.2889 -58.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.12640319999997 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74097 1.22750 0.97508 1.00646 1.19304 0.29843 1.79860 1.79902 1.80104 0.20800 0.20787 0.20678 0.73818 0.73959 0.76806 0.42509 0.36723 0.19795 1.13102 0.86128 1.01789 0.95826 1.24454 1.28863 1.39389 0.45596 0.46699 0.50563 1.13258 0.85899 0.96385 1.01545 1.22575 1.10773 1.06320 0.47065 0.36401 0.34118 1.13258 0.85899 0.96415 1.01357 1.21920 1.21129 0.96602 0.46450 0.43650 0.27217 1.17426 0.81421 0.72598 0.60874 0.85622 0.89020 0.92952 0.03480 0.13521 0.19383 1.17423 0.81423 0.72361 0.61769 0.83821 0.89348 0.95602 0.02593 0.11521 0.19116 1.17427 0.81422 0.72649 0.60176 0.86354 0.88410 0.92728 0.03804 0.13028 0.20122 1.17417 0.81404 0.72720 0.75576 0.82724 0.91957 0.98759 0.05592 0.13615 0.28898 1.17425 0.81426 0.72614 0.59010 0.86240 0.88895 0.92542 0.04825 0.13578 0.20177 1.17421 0.81434 0.72643 0.67155 0.89541 0.90437 0.92481 0.17021 0.18834 0.22829 0.51804 0.27526 0.51792 0.28027 0.51389 0.24148 0.51311 0.23666 0.51792 0.27970 0.51793 0.27992 0.50577 0.20815 0.50644 0.21255 0.51923 0.27728 0.51921 0.27799 0.51527 0.27077 0.51572 0.26248 0.51528 0.27062 -5.0314 -2.6761 -0.3945 5.7124 -84.4365 -70.4857 -73.3251 -5.0282 -1.1443 0.6789 -8.3541 5.5967 2.7574 -5.0282 -1.1443 0.6789 -70.3007 -6.3678 -5.1768 -10.4821 -11.8315 -3.6736 -21.6947 -7.6769 2.6280 1.4648 -3954.2302 -262.6565 -224.5971 21.2685 -6.7066 -9.7546 -0.4421 -15.9729 0.9849 -700.7608 -706.0916 -76.9950 -0.3951 7.6425 -21.0143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.12640319999997 AuxInfo=1/0/N:10,9,7,5,6,8,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SFO1O1CCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870858 0.000000 1.606974 2.807119 0.000000 1.606901 2.806759 2.798350 0.000000 4.268143 5.296835 4.896157 4.920164 0.000000 2.858833 4.203578 3.471503 3.510491 1.553159 0.000000 5.421943 6.687640 5.844135 5.898498 1.546883 2.565409 0.000000 1.936825 2.788685 2.935713 2.937564 2.521560 1.526400 3.904705 0.000000 6.790890 7.867045 7.260579 7.301240 2.575272 3.952453 1.545947 5.096782 0.000000 7.991307 9.225779 8.332941 8.394904 3.953255 5.136236 2.570909 6.437904 1.543959 0.000000 4.569561 5.379521 5.492203 5.025847 1.108690 2.191596 2.182173 2.760183 2.805396 4.245148 0.000000 4.563987 5.343313 5.024043 5.503434 1.108883 2.192125 2.181438 2.744835 2.806533 4.242319 1.780530 0.000000 3.026557 4.550580 3.800958 3.136270 2.185452 1.106607 2.802757 2.173751 4.241956 5.260742 2.531314 3.102086 0.000000 3.030335 4.527392 3.089638 3.863945 2.185836 1.106493 2.788126 2.172013 4.233701 5.243584 3.101940 2.544482 1.787059 0.000000 5.506908 6.887220 5.617147 6.110151 2.182253 2.790478 1.109276 4.193055 2.180274 2.796305 3.096926 2.533050 3.133782 2.554299 0.000000 5.510380 6.915396 6.036988 5.682797 2.183117 2.788852 1.109325 4.203204 2.180552 2.800636 2.537233 3.097095 2.568572 3.106872 1.777303 0.000000 2.418930 2.806952 3.762792 2.998314 2.869919 2.226429 4.308339 1.101726 5.345555 6.745002 2.659701 3.190146 2.557262 3.124912 4.829145 4.497837 0.000000 2.418728 2.769109 3.022312 3.758371 2.873640 2.224996 4.299477 1.101650 5.341904 6.732838 3.221012 2.647982 3.124827 2.549298 4.468026 4.829821 1.816179 0.000000 6.978930 7.895036 7.347980 7.704352 2.799295 4.242601 2.179630 5.207412 1.108979 2.181466 3.124485 2.573193 4.777568 4.430439 2.534970 3.094520 5.518720 5.220637 0.000000 6.985472 7.924719 7.676388 7.373556 2.804287 4.244716 2.180079 5.220300 1.108908 2.181585 2.577477 3.134614 4.429993 4.772181 3.094600 2.532668 5.237033 5.538333 1.775774 0.000000 8.088564 9.407528 8.215355 8.585423 4.275736 5.291151 2.837548 6.652794 2.198540 1.106098 4.808941 4.461783 5.484713 5.163720 2.609452 3.164703 7.122849 6.875069 2.547240 3.108120 0.000000 8.935287 10.065790 9.314566 9.368138 4.770443 6.078037 3.533816 7.290063 2.201395 1.105088 4.931133 4.929098 6.248982 6.235101 3.812266 3.815954 7.526786 7.517582 2.526571 2.527062 1.786387 0.000000 8.095302 9.433610 8.513096 8.289187 4.279928 5.293882 2.838819 6.663938 2.198985 1.106173 4.471708 4.810216 5.184032 5.462451 3.159684 2.615483 6.906579 7.121649 3.108388 2.547645 1.786140 1.786363 0.000000 2.9550954 0.3088238 0.3039198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3653 LenP2D= 12015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -883.308793769218 -883.507548451731 -0.198754682513 -883.703046186967 -0.195497735236 -882.784847596139 0.918198590828 -883.793913002934 -1.009065406795 -883.877421500701 -0.083508497768 -883.892249990946 -0.014828490245 -883.893464902553 -0.001214911607 -883.893499035935 -0.000034133382 -883.893500972658 -0.000001936723 -883.893502362462 -0.000001389803 -883.893499432692 0.000002929769 -883.893499517635 -0.000000084942 -883.893499490794 0.000000026840 -883.893499524517 -0.000000033723 -883.893499526740 -0.000000002223 -883.893499526845 -0.000000000104 -883.893499526851 -0.000000000007 -883.893499526855 -0.000000000003 -883.893499527 19 8.823408751934e+02 -3.424079518229e+03 9.874866049358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97950637e+00 -1.05284418e+00 -1.55211726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.081971286 -0.030860828 -0.000178677 0.089893270 -0.095516657 -0.027536150 0.006463727 0.112605451 -0.126306038 0.026096598 0.049142465 0.160350983 0.003405029 0.003009249 0.000029732 0.001617778 0.006047911 0.001045244 0.001373832 -0.007582495 -0.000530289 -0.033165208 -0.036488067 -0.007192727 0.000072564 0.004061498 0.000961186 -0.006065969 -0.000925748 -0.000454923 -0.001078897 -0.005469178 0.005364412 -0.000921566 -0.004722865 -0.006359161 -0.000080125 0.003088295 0.006159359 0.000312449 0.003823648 -0.005087428 0.000294201 0.005536880 -0.005154523 -0.000251623 0.004566892 0.006125929 0.001179027 -0.003702125 0.004416919 0.000090983 -0.003519559 -0.005273786 0.000994664 -0.004965392 -0.006234267 0.000942877 -0.006256554 0.004936373 -0.000729886 0.005426894 -0.004647965 -0.007704189 -0.001523749 -0.000256532 -0.000768252 0.004224033 0.005822329 0.160350983 0.035401062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.975914142078 -883.976023717095 -0.000109575018 -883.976004638626 0.000019078469 -883.976024778488 -0.000020139862 -883.976024831929 -0.000000053441 -883.976024621183 0.000000210746 -883.976024554148 0.000000067035 -883.976024595291 -0.000000041143 -883.976024668878 -0.000000073587 -883.976024711913 -0.000000043035 -883.976024711999 -0.000000000086 -883.976024712093 -0.000000000095 -883.976024712119 -0.000000000026 -883.976024712 13 8.805505231110e+02 -3.346395070054e+03 9.503362348406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.332524 -24.258123 -18.810465 -18.810460 -9.989140 -9.943652 -9.927813 -9.912546 -9.907237 -9.893467 -7.923584 -5.943536 -5.942286 -5.940237 -1.057196 -0.996231 -0.926500 -0.782053 -0.736256 -0.691983 -0.639470 -0.590341 -0.562799 -0.535558 -0.480111 -0.478373 -0.459310 -0.441925 -0.423951 -0.414293 -0.391217 -0.385198 -0.376222 -0.349622 -0.338493 -0.327536 -0.324218 -0.318424 -0.310264 -0.308479 -0.301652 -0.296199 -0.281902 -0.277422 -0.273363 -0.154468 -0.093471 -0.026623 0.004286 0.057012 0.059866 0.073068 0.086750 0.108117 0.117757 0.125406 0.131550 0.141253 0.145692 0.161015 0.161613 0.168925 0.179149 0.186744 0.199745 0.214816 0.223774 0.229300 0.254236 0.264078 0.264884 0.281404 0.281905 0.307117 0.320016 0.333207 0.344205 0.385048 0.389773 0.403593 0.418123 0.451327 0.466946 0.473280 0.497003 0.506061 0.511253 0.578697 0.606936 0.618573 0.682489 0.710064 0.715584 0.726133 0.747703 0.800900 0.844061 0.887533 0.908850 0.915730 0.919398 0.939335 0.972407 0.973641 0.980924 0.990860 1.050971 1.070925 1.075219 1.090333 1.115774 1.126739 1.153060 1.187828 1.199606 1.286550 1.365145 1.374990 1.445631 1.738306 5.016630 5.028823 5.035560 7.189110 22.446000 22.523448 22.571548 22.609708 22.636803 22.651328 41.378204 41.391661 52.856666 191.399979 121.098252 37.171963 29.118170 29.118175 15.954670 15.957455 15.958217 15.958279 15.958867 15.957656 18.406867 17.468882 17.475485 17.477264 3.386876 3.145752 2.891101 1.487950 1.483073 1.715641 2.042164 2.124163 1.330398 1.260516 1.132051 1.996750 2.257495 1.537978 1.774890 1.292111 1.087504 1.333970 1.126255 1.087231 1.190098 2.949998 2.892920 1.099949 2.624794 1.410032 1.457306 1.032729 2.384665 2.179636 2.479064 3.592582 2.986042 2.889865 2.994074 0.969035 1.175609 1.022124 1.090624 1.247036 1.122837 1.105781 0.949126 1.267095 1.219582 1.099533 1.187540 1.037759 1.242753 1.418266 1.356084 1.626776 1.346117 1.483673 1.205419 1.301547 1.407009 1.130806 1.266189 1.988517 1.487222 1.546901 1.727596 2.245775 1.532522 2.523216 2.537974 2.743429 1.854784 2.597824 2.071208 2.305921 2.477709 2.088069 2.628163 2.264922 2.465147 2.542486 2.642986 2.685244 2.638906 2.924296 3.065217 3.229811 3.345693 3.223769 3.258479 3.229715 2.482971 3.048429 3.096109 3.179748 2.548497 2.569292 2.711631 2.649686 2.576846 2.562699 2.580104 2.641816 2.945833 2.951371 4.762294 4.600546 2.935138 5.607488 13.795277 13.883208 13.868582 29.638687 57.414309 57.411251 57.406089 57.391889 57.380624 57.370950 105.856130 105.856305 135.457057 495.182037 8.805505231110D+02 PT938.800S 2017-07-29T23:13:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F O O C C C C C C H H H H H H H H H H H H H 1.301122 -0.324081 -0.543389 -0.538972 -0.362956 -0.349770 -0.361207 -0.686612 -0.367325 -0.697949 0.206701 0.201807 0.244633 0.250231 0.202383 0.202150 0.286081 0.281005 0.203492 0.202800 0.213961 0.221793 0.214101 0.00000 -9.94365 -9.92781 -9.91255 -9.90724 -9.89347 -7.92358 -5.94354 -5.94229 -5.94024 -1.05720 -0.99623 -0.92650 -0.78205 -0.73626 -0.69198 -0.63947 -0.59034 -0.56280 -0.53556 -0.48011 -0.47837 -0.45931 -0.44192 -0.42395 -0.41429 -0.39122 -0.38520 -0.37622 -0.34962 -0.33849 -0.32754 -0.32422 -0.31842 -0.31026 -0.30848 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80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33252 -24.25812 -18.81047 -18.81046 -9.98914 -9.94365 -9.92781 -9.91255 -9.90724 -9.89347 -7.92358 -5.94354 -5.94229 -5.94024 -1.05720 -0.99623 -0.92650 -0.78205 -0.73626 -0.69198 -0.63947 -0.59034 -0.56280 -0.53556 -0.48011 -0.47837 -0.45931 -0.44192 -0.42395 -0.41429 -0.39122 -0.38520 -0.37622 -0.34962 -0.33849 -0.32754 -0.32422 -0.31842 -0.31026 -0.30848 -0.30165 -0.29620 -0.28190 -0.27742 -0.27336 -0.15447 -0.09347 -0.02662 0.00429 0.05701 0.05987 0.07307 0.08675 0.10812 0.11776 0.12541 0.13155 0.14125 0.14569 0.16102 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74113 1.22725 0.97869 1.00479 1.18642 0.51534 1.79737 1.79561 1.79599 0.20967 0.20947 0.20780 0.69590 0.67513 0.70218 0.50176 0.41550 0.21705 1.13115 0.86132 1.02568 0.95696 1.29764 1.16845 1.38277 0.51829 0.46283 0.54555 1.13291 0.85881 0.98850 1.01561 1.19697 1.07158 0.97920 0.48753 0.40203 0.35634 1.13291 0.85881 0.98857 1.01532 1.19353 1.18256 0.87166 0.48512 0.45914 0.30093 1.17432 0.81423 0.72526 0.62868 0.83820 0.88448 0.92612 0.03961 0.13457 0.19783 1.17427 0.81425 0.72378 0.62760 0.83184 0.88968 0.94885 0.02291 0.11696 0.17487 1.17431 0.81424 0.72549 0.61700 0.85160 0.87795 0.92127 0.03799 0.13241 0.19785 1.17446 0.81396 0.73720 0.78959 0.74912 0.87254 0.98287 0.07263 0.14462 0.29245 1.17431 0.81429 0.72457 0.60945 0.84976 0.88148 0.91939 0.04911 0.13910 0.19324 1.17426 0.81437 0.72479 0.68650 0.88527 0.89722 0.91880 0.16992 0.19101 0.22821 0.51259 0.28161 0.51249 0.28296 0.50912 0.25363 0.50903 0.25281 0.51286 0.28932 0.51285 0.28909 0.50339 0.20006 0.50338 0.19943 0.51380 0.28792 0.51382 0.28748 0.51061 0.27690 0.51084 0.26790 0.51058 0.27689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F O O C C C C C C H H H H H H H H H H H H H 1.122961 -0.350641 -0.489503 -0.488553 -0.363291 -0.325010 -0.350114 -0.629444 -0.354706 -0.690342 0.205804 0.204552 0.237250 0.238164 0.197822 0.198061 0.296542 0.297189 0.198275 0.198695 0.212495 0.221257 0.212536 0.00000 -2.54365657e+00 -6.58241517e-01 -7.53872034e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4653 -1.6731 -0.1916 6.6810 -90.1032 -71.9340 -73.1006 -2.1069 -0.3017 0.2032 -11.7240 6.4453 5.2787 -2.1069 -0.3017 0.2032 -116.5462 -6.4267 -4.8763 -20.9069 -2.8058 -0.7680 -25.3616 -8.6809 1.9445 0.4016 -4284.6436 -309.8091 -249.1640 34.5272 1.8613 -12.7765 -4.8220 -14.2141 -1.9904 -777.8343 -760.6769 -88.9792 -3.3167 7.0328 -26.7225 0 -883.9760247 9.458E-9 2.941E-5 -8.7164833,4.7919119,3.9245714,-1.566421,-0.2242973,0.1511084 C01 [X(C6H13F1O2S1)] -2.5436566 -0.6582415 -0.0753872 @ 0.000084324 -0.000039135 -0.000024280 -0.000017280 0.000041682 0.000030594 -0.000000845 -0.000012932 -0.000031116 0.000007462 0.000013246 0.000031398 -0.000065619 -0.000046130 -0.000005042 0.000116464 0.000018348 0.000007511 0.000015765 0.000016161 -0.000001739 -0.000139512 0.000015431 0.000014561 0.000000799 -0.000015001 -0.000001089 -0.000015811 0.000016208 -0.000007861 -0.000001467 0.000012442 0.000010133 0.000005213 0.000002169 0.000011064 -0.000011750 0.000000164 -0.000009880 -0.000008307 -0.000011035 -0.000009930 0.000002796 -0.000010007 -0.000011421 0.000005122 0.000007872 -0.000010160 0.000014683 -0.000006961 0.000008466 0.000006384 -0.000023144 0.000009598 -0.000002685 -0.000006832 0.000010272 -0.000003544 0.000015201 0.000009690 0.000005307 -0.000004623 -0.000014265 0.000000040 0.000004857 -0.000003015 0.000002461 0.000012019 -0.000013490 155.12640319999997 AuxInfo=1/0/N:10,9,7,5,6,8,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SFO1O1CCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103340 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13FO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.12640319999997 0 1 AuxInfo=1/0/N:10,9,7,5,6,8,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SFO1O1CCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6406.inp" -scrdir="/scratch/" chk=000103340-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000049 0.067196 0.017965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.806481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.5322755580 134 304 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.12640319999997 AuxInfo=1/0/N:10,9,7,5,6,8,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SFO1O1CCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870859 0.000000 1.606974 2.807120 0.000000 1.606900 2.806759 2.798349 0.000000 4.268143 5.296835 4.896157 4.920163 0.000000 2.858833 4.203578 3.471502 3.510491 1.553159 0.000000 5.421943 6.687640 5.844134 5.898498 1.546883 2.565409 0.000000 1.936826 2.788686 2.935713 2.937565 2.521559 1.526400 3.904704 0.000000 6.790890 7.867045 7.260578 7.301240 2.575272 3.952452 1.545947 5.096781 0.000000 7.991308 9.225780 8.332941 8.394904 3.953256 5.136236 2.570910 6.437904 1.543959 0.000000 4.569561 5.379521 5.492202 5.025847 1.108689 2.191596 2.182173 2.760182 2.805395 4.245149 0.000000 4.563987 5.343313 5.024042 5.503434 1.108882 2.192124 2.181438 2.744834 2.806533 4.242319 1.780530 0.000000 3.026556 4.550580 3.800958 3.136271 2.185451 1.106607 2.802757 2.173751 4.241955 5.260742 2.531313 3.102085 0.000000 3.030335 4.527393 3.089638 3.863945 2.185835 1.106492 2.788125 2.172013 4.233700 5.243584 3.101939 2.544481 1.787059 0.000000 5.506909 6.887221 5.617147 6.110151 2.182254 2.790478 1.109277 4.193055 2.180274 2.796305 3.096926 2.533050 3.133782 2.554299 0.000000 5.510380 6.915397 6.036988 5.682798 2.183117 2.788852 1.109324 4.203204 2.180551 2.800636 2.537234 3.097095 2.568572 3.106871 1.777303 0.000000 2.418931 2.806953 3.762792 2.998315 2.869918 2.226429 4.308338 1.101726 5.345554 6.745002 2.659701 3.190145 2.557262 3.124912 4.829145 4.497837 0.000000 2.418728 2.769109 3.022313 3.758371 2.873640 2.224996 4.299477 1.101650 5.341904 6.732839 3.221011 2.647982 3.124827 2.549298 4.468027 4.829821 1.816179 0.000000 6.978930 7.895037 7.347980 7.704352 2.799295 4.242602 2.179631 5.207412 1.108980 2.181466 3.124485 2.573194 4.777568 4.430438 2.534970 3.094520 5.518720 5.220637 0.000000 6.985472 7.924719 7.676388 7.373556 2.804287 4.244717 2.180079 5.220299 1.108908 2.181585 2.577477 3.134614 4.429993 4.772181 3.094600 2.532668 5.237033 5.538332 1.775774 0.000000 8.088564 9.407528 8.215354 8.585424 4.275736 5.291151 2.837549 6.652794 2.198541 1.106099 4.808941 4.461783 5.484713 5.163720 2.609452 3.164703 7.122848 6.875069 2.547241 3.108121 0.000000 8.935288 10.065791 9.314565 9.368138 4.770443 6.078037 3.533817 7.290063 2.201396 1.105088 4.931134 4.929098 6.248982 6.235101 3.812267 3.815954 7.526786 7.517583 2.526572 2.527062 1.786387 0.000000 8.095302 9.433611 8.513096 8.289187 4.279929 5.293882 2.838820 6.663938 2.198984 1.106172 4.471709 4.810216 5.184033 5.462451 3.159684 2.615483 6.906578 7.121649 3.108388 2.547645 1.786139 1.786363 0.000000 C6H13FO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.12640319999997 AuxInfo=1/0/N:10,9,7,5,6,8,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:23SFO1O1CCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.9550952 0.3088238 0.3039198 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3653 LenP2D= 12015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -883.361045949886 -883.557057656822 -0.196011706935 -883.284627701933 0.272429954889 -883.177797377044 0.106830324889 -883.953670408323 -0.775873031280 -883.958467022788 -0.004796614465 -883.971719297727 -0.013252274939 -883.975123080672 -0.003403782945 -883.975848724360 -0.000725643688 -883.975864735368 -0.000016011008 -883.975869973969 -0.000005238601 -883.976052434984 -0.000182461014 -883.976052399416 0.000000035568 -883.976052382337 0.000000017079 -883.976052510110 -0.000000127773 -883.976052543188 -0.000000033078 -883.976052548247 -0.000000005059 -883.976052548953 -0.000000000707 -883.976052548974 -0.000000000021 -883.976052548984 -0.000000000010 -883.976052549 20 8.805504060510e+02 -3.346394968615e+03 9.503362344571e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.56D-15 1.39D-09 XBig12= 2.16D+02 8.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.56D-15 1.39D-09 XBig12= 3.06D+02 4.41D+00. 69 vectors produced by pass 2 Test12= 5.56D-15 1.39D-09 XBig12= 1.08D+00 2.37D-01. 68 vectors produced by pass 3 Test12= 5.56D-15 1.39D-09 XBig12= 8.18D-04 6.87D-03. 38 vectors produced by pass 4 Test12= 5.56D-15 1.39D-09 XBig12= 1.00D-07 4.07D-05. 5 vectors produced by pass 5 Test12= 5.56D-15 1.39D-09 XBig12= 5.97D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 5.56D-15 1.39D-09 XBig12= 7.26D-16 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.15D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.611 1.673 86.366 -0.256 0.164 87.340 184.273 -2.795 187.973 -1.309 1.306 228.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598.200S 2017-07-29T23:16:02.000+02:00 -88.33252 -24.25812 -18.81046 -18.81046 -9.98914 -9.94365 -9.92782 -9.91255 -9.90724 -9.89347 -7.92358 -5.94354 -5.94229 -5.94024 -1.05719 -0.99623 -0.92650 -0.78205 -0.73626 -0.69198 -0.63947 -0.59034 -0.56280 -0.53556 -0.48011 -0.47837 -0.45931 -0.44193 -0.42395 -0.41429 -0.39122 -0.38520 -0.37622 -0.34962 -0.33849 -0.32753 -0.32422 -0.31842 -0.31026 -0.30848 -0.30165 -0.29620 -0.28190 -0.27742 -0.27336 -0.15447 -0.09347 -0.02662 0.00429 0.05701 0.05987 0.07307 0.08675 0.10811 0.11776 0.12541 0.13155 0.14125 0.14569 0.16101 0.16161 0.16892 0.17915 0.18674 0.19974 0.21482 0.22377 0.22930 0.25425 0.26408 0.26489 0.28140 0.28191 0.30712 0.32002 0.33321 0.34421 0.38506 0.38977 0.40359 0.41813 0.45133 0.46693 0.47328 0.49700 0.50607 0.51127 0.57870 0.60695 0.61857 0.68250 0.71005 0.71560 0.72614 0.74770 0.80090 0.84406 0.88756 0.90885 0.91572 0.91940 0.93934 0.97241 0.97363 0.98092 0.99086 1.05097 1.07092 1.07522 1.09033 1.11577 1.12674 1.15305 1.18782 1.19961 1.28654 1.36514 1.37499 1.44562 1.73828 5.01663 5.02883 5.03553 7.18909 22.44600 22.52345 22.57154 22.60970 22.63679 22.65132 41.37820 41.39166 52.85667 191.39998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S F O O C C C C C C H H H H H H H H H H H H H 1.123017 -0.350638 -0.489533 -0.488563 -0.363345 -0.325160 -0.350146 -0.629371 -0.354804 -0.690302 0.205832 0.204580 0.237287 0.238196 0.197846 0.198088 0.296535 0.297176 0.198302 0.198722 0.212494 0.221252 0.212535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S F O O C C C C C C 1.123017 -0.350638 -0.489533 -0.488563 0.047068 0.150323 0.045788 -0.035660 0.042220 -0.044022 0.00000 2.54163453e+00 6.70244128e-01 9.53032070e-03 1.31611330e+02 1.67334916e+00 8.63659275e+01 -2.56215570e-01 1.63952033e-01 8.73396463e+01 -4.4822 0.0011 0.0016 0.0022 3.8383 6.2154 29.7854 53.4161 60.1014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7554 51.8568 60.0897 74.2629 117.8595 133.8812 139.9521 172.0023 203.5918 228.8661 244.2432 266.8151 300.9309 360.4542 405.4414 436.8109 553.7705 592.1925 729.7479 749.3759 786.3581 866.8316 872.3216 891.3113 957.8191 996.6087 997.8715 1031.2363 1053.4303 1073.9039 1101.4247 1114.3621 1191.1697 1228.3332 1238.6381 1268.0906 1280.3016 1291.5076 1301.8344 1315.9429 1342.0310 1352.6219 1393.8788 1412.2012 1466.5414 1467.6202 1475.2234 1478.2547 1483.0461 1489.8447 2963.5388 2968.9969 2976.5881 2976.9981 2999.8512 3002.6003 3019.5024 3041.5462 3053.8704 3066.8452 3074.1685 3077.1814 3145.1447 5.3331 1.8067 5.2953 2.7216 1.8015 5.2348 2.1808 7.2452 4.9694 1.1382 3.7439 6.4396 11.8620 6.2506 3.2947 4.5102 16.4193 5.7695 1.0674 1.0935 1.1875 17.0715 1.2726 1.9051 2.0060 2.5384 2.4239 3.5070 3.0125 2.4504 1.3691 2.4372 1.6556 1.2199 1.3326 1.2481 1.1518 1.0668 1.0970 1.3122 1.3817 1.5667 1.2125 1.1060 1.0673 1.0753 1.0678 1.0418 1.0817 1.0940 1.0587 1.0592 1.0579 1.0374 1.0587 1.0987 1.1023 1.1047 1.0564 1.1051 1.1010 1.0993 1.1108 0.0024 0.0029 0.0113 0.0088 0.0147 0.0553 0.0252 0.1263 0.1214 0.0351 0.1316 0.2701 0.6329 0.4785 0.3191 0.5070 2.9666 1.1921 0.3349 0.3618 0.4326 7.5577 0.5705 0.8917 1.0843 1.4855 1.4221 2.1974 1.9696 1.6650 0.9786 1.7832 1.3841 1.0845 1.2046 1.1825 1.1124 1.0484 1.0954 1.3388 1.4662 1.6889 1.3880 1.2996 1.3525 1.3646 1.3691 1.3413 1.4017 1.4307 5.4784 5.5008 5.5222 5.4170 5.6134 5.8362 5.9213 6.0212 5.8045 6.1240 6.1307 6.1331 6.4740 3.3921 0.3870 3.7258 0.2111 0.2102 1.2236 0.0068 8.9869 1.2661 0.0410 2.2314 5.9726 1.3172 49.5173 7.5204 16.5109 120.9672 1.3378 12.3369 1.1170 1.7825 59.3465 3.9709 3.5337 28.5461 22.1900 24.9623 5.1795 9.9727 0.9927 17.8809 28.1365 1.6648 3.8628 0.6437 13.0947 0.1156 1.0779 0.1131 14.9177 5.1824 0.2000 10.7776 6.8661 1.6476 0.3394 3.3418 13.4171 1.6970 27.1895 0.0297 3.1899 65.5006 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