Gaussian 09 GINC-KIMIK2035 CBGUSER 000178950 EM64L-G09RevD.01 12-Sep-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 233.21990319999986 0 1 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4299.inp" -scrdir="/scratch/" chk=000178950.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 000178950 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 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 16 17 17 17 9 17 15 13 25 26 5 7 18 19 6 9 8 10 8 11 12 13 14 20 15 21 16 22 14 23 16 24 27 28 29 1.7862 1.8142 1.3402 1.4162 1.0114 1.0112 1.5145 1.5146 1.094 1.0939 1.4131 1.3838 1.4472 1.3848 1.413 1.3839 1.3849 1.396 1.3983 1.0849 1.396 1.0842 1.3984 1.0849 1.4056 1.088 1.4055 1.0869 1.0932 1.0931 1.0932 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 13 13 25 5 5 5 7 7 18 4 4 6 5 5 8 4 4 8 6 6 7 1 1 5 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 2 2 11 12 12 15 1 1 1 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 25 26 26 7 18 19 18 19 19 6 9 9 8 10 10 8 11 11 7 12 12 5 13 13 14 20 20 15 21 21 16 22 22 9 14 14 13 23 23 11 16 16 15 24 24 27 28 29 28 29 29 101.6107 119.643 120.2058 120.1506 101.7502 111.099 111.1691 110.3082 110.2347 111.847 110.497 128.0059 121.4972 108.6245 120.5294 130.8461 110.4952 128.0014 121.5034 108.6332 130.8384 120.5285 120.4453 121.5934 117.9613 118.2613 121.6345 120.1042 117.9547 121.3314 120.7139 118.2591 121.6509 120.09 121.3864 117.806 120.8076 120.9432 118.7574 120.2994 119.6662 119.5207 120.813 120.9412 119.627 119.4318 110.3373 109.2731 110.4126 108.738 109.3073 108.7344 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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 17 17 9 9 9 25 25 26 26 7 7 18 18 19 19 5 5 18 18 19 19 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 1 1 5 5 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 2 2 11 11 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 17 17 17 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 13 27 28 29 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 1 13 1 13 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 13 23 13 23 2 16 2 16 15 24 15 24 10 23 10 23 12 24 12 24 -89.9921 90.0127 -60.5459 179.9463 60.3967 -0.1883 179.8146 -179.8967 0.1061 0.0166 -179.9583 117.4185 -62.5564 -117.3308 62.6943 -0.0147 179.9631 -117.9863 61.9916 118.0056 -62.0165 -0.0128 -179.9835 179.964 -0.0067 -0.031 179.9643 179.9965 -0.0081 0.003 -179.9754 179.9696 -0.0087 0.0189 179.9976 -179.9444 0.0343 0.008 179.989 -179.9715 0.0095 -179.9812 0.0114 -0.0056 179.987 179.9829 -0.0258 0.0067 179.9981 0.0086 -179.9943 -179.9867 0.0104 -0.0166 179.9864 -179.9956 0.0074 -179.9948 -0.0143 0.0125 179.993 -0.0266 179.9967 179.9819 0.0052 179.9991 -0.004 0.0019 179.9988 -179.9885 -0.0117 0.031 -179.9922 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|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-06 166 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7619 LenP2D= 25221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.08D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00576 0.00901 0.01197 0.01380 0.01552 0.01677 0.01747 0.01856 0.01921 0.01999 0.02032 0.02057 0.02064 0.02089 0.02095 0.02204 0.02207 0.02219 0.02229 0.02236 0.03118 0.04865 0.06710 0.08500 0.09262 0.09903 0.10336 0.13226 0.15914 0.15985 0.16000 0.16000 0.16003 0.16011 0.16023 0.16123 0.16289 0.19724 0.22525 0.22603 0.23755 0.24459 0.24575 0.24657 0.24970 0.25001 0.25004 0.25189 0.25205 0.25871 0.26654 0.30075 0.30247 0.34205 0.34355 0.34440 0.34491 0.34519 0.35042 0.35182 0.35381 0.35410 0.35509 0.37297 0.38034 0.40603 0.41131 0.42659 0.43061 0.43933 0.44589 0.45454 0.45743 0.45822 0.46416 0.46864 0.47105 0.47762 0.48900 0.52770 RFO step: Lambda=-8.31018004D-08. 1 2 0.00045215 0.00000023 0.00000278 0.00000277 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.49309 3.59171 2.67299 2.62849 1.92912 1.91941 2.88031 2.87972 2.09114 2.09228 2.70057 2.65194 2.78199 2.66997 2.70407 2.65415 2.67140 2.71379 2.65884 2.07092 2.66338 2.06757 2.67336 2.06954 2.70182 2.07243 2.65912 2.06713 2.07957 2.08135 2.07857 1.73152 2.06579 2.10693 2.08915 1.79604 1.94744 1.95401 1.95952 1.95847 1.85137 1.91858 2.25244 2.11217 1.89719 2.08957 2.29642 1.91968 2.25170 2.11180 1.89329 2.29014 2.09976 2.11225 2.08490 2.08585 2.08830 2.10887 2.08599 2.04281 2.14330 2.09708 2.08268 2.11270 2.08781 2.09911 2.10965 2.07440 2.11591 2.09373 2.07353 2.06159 2.06363 2.15796 2.07135 2.12457 2.08726 1.91274 1.85968 1.91396 1.92548 1.92683 1.92400 -1.68927 1.47310 -0.97642 -3.05971 1.14129 0.15915 -2.98956 3.07972 -0.06900 -0.00414 3.13710 2.10040 -1.04154 -2.11074 1.03050 0.00323 -3.14063 -2.09301 1.04632 2.10677 -1.03709 0.00361 -3.14002 -3.13766 0.00189 0.00552 3.12633 -3.13646 -0.01565 -0.00148 3.14065 -3.14070 0.00143 0.00859 -3.13960 -3.13558 -0.00060 -0.00124 3.13989 -3.14078 0.00035 -3.13974 0.00109 -0.00063 3.14020 3.14109 0.00004 0.00008 -3.14097 -0.00866 3.13991 -3.12979 0.01877 -0.00516 3.13098 -3.14024 -0.00409 -3.14100 0.00052 0.00133 -3.14033 -0.00019 3.14156 3.14086 -0.00058 3.14009 0.00388 -0.00852 3.13845 3.14141 -0.00034 -0.00011 3.14132 0.00005 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00004 0.00000 0.00001 0.00004 0.00010 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00009 -0.00007 0.00002 0.00003 0.00007 0.00008 0.00003 0.00003 -0.00004 0.00012 0.00010 0.00009 0.00002 0.00004 0.00011 0.00019 0.00001 0.00004 0.00006 0.00004 0.00002 0.00003 0.00008 0.00002 0.00003 0.00003 0.00003 0.00006 0.00005 0.00014 -0.00007 -0.00005 -0.00007 0.00000 -0.00003 0.00005 0.00006 0.00005 -0.00012 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00007 -0.00008 0.00005 -0.00003 -0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00006 -0.00004 0.00001 0.00005 -0.00006 0.00003 0.00004 -0.00006 0.00003 0.00001 -0.00005 0.00009 0.00000 0.00014 -0.00006 -0.00009 -0.00008 0.00040 0.00042 -0.00049 -0.00047 -0.00045 0.00011 0.00030 -0.00058 -0.00039 0.00003 -0.00001 0.00009 0.00004 -0.00005 -0.00009 0.00000 -0.00005 0.00000 -0.00004 0.00008 0.00004 -0.00004 0.00001 -0.00001 0.00005 0.00018 0.00017 0.00014 0.00012 0.00004 0.00011 -0.00003 0.00004 -0.00014 -0.00006 -0.00007 0.00001 -0.00002 -0.00008 0.00002 -0.00004 0.00006 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00006 -0.00003 -0.00021 -0.00001 -0.00020 0.00006 0.00008 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00008 -0.00009 0.00011 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00004 0.00002 0.00003 0.00006 0.00003 -0.00006 -0.00008 0.00004 0.00002 -0.00004 -0.00007 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00006 -0.00008 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00010 -0.00012 -0.00002 -0.00023 -0.00003 0.00005 0.00004 0.00003 0.00010 -0.00017 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00009 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00011 -0.00007 0.00005 0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00012 -0.00015 -0.00002 0.00004 0.00002 -0.00001 -0.00047 -0.00010 0.00082 0.00080 0.00091 0.00093 0.00031 -0.00099 -0.00162 -0.00011 0.00010 -0.00007 0.00015 -0.00023 -0.00002 0.00005 0.00002 0.00000 -0.00004 0.00013 0.00009 0.00013 0.00002 -0.00006 -0.00018 0.00011 -0.00027 0.00034 -0.00003 -0.00010 -0.00007 0.00004 0.00007 0.00021 0.00002 0.00006 -0.00013 0.00002 0.00000 0.00006 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 0.00000 -0.00076 -0.00015 -0.00039 0.00022 -0.00002 0.00001 0.00017 0.00020 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00042 0.00039 -0.00020 -0.00023 -0.00002 -0.00002 0.00000 -0.00001 0.00017 0.00000 -0.00007 -0.00004 0.00008 0.00006 0.00001 0.00000 0.00007 0.00005 -0.00008 0.00005 0.00006 0.00010 0.00002 0.00002 0.00010 0.00024 -0.00007 0.00003 0.00005 0.00002 -0.00002 0.00003 0.00010 0.00003 0.00005 0.00002 0.00003 0.00003 0.00003 0.00024 -0.00017 -0.00005 -0.00028 -0.00002 0.00002 0.00008 0.00009 0.00015 -0.00029 0.00004 -0.00008 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00006 -0.00003 0.00010 -0.00008 0.00011 -0.00011 -0.00001 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00007 0.00018 -0.00011 0.00006 0.00008 -0.00015 0.00002 0.00004 -0.00006 0.00004 0.00001 -0.00005 0.00020 -0.00015 0.00012 -0.00002 -0.00007 -0.00009 -0.00008 0.00032 0.00034 0.00033 0.00045 0.00104 0.00061 -0.00158 -0.00201 -0.00008 0.00009 0.00002 0.00019 -0.00029 -0.00011 0.00005 -0.00003 0.00000 -0.00008 0.00021 0.00013 0.00009 0.00003 -0.00007 -0.00013 0.00029 -0.00011 0.00048 0.00009 -0.00006 0.00004 0.00001 0.00011 0.00007 -0.00004 -0.00001 -0.00012 0.00000 -0.00008 0.00007 -0.00001 0.00008 0.00007 -0.00001 -0.00001 -0.00010 -0.00005 0.00001 0.00005 -0.00079 -0.00037 -0.00040 0.00002 0.00004 0.00009 0.00015 0.00020 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00034 0.00030 -0.00009 -0.00013 -0.00002 -0.00003 -0.00002 -0.00003 3.49326 3.59171 2.67292 2.62845 1.92920 1.91947 2.88032 2.87972 2.09121 2.09233 2.70049 2.65199 2.78205 2.67007 2.70409 2.65416 2.67150 2.71403 2.65877 2.07094 2.66343 2.06759 2.67333 2.06957 2.70193 2.07246 2.65916 2.06715 2.07960 2.08138 2.07860 1.73177 2.06562 2.10688 2.08886 1.79601 1.94745 1.95409 1.95961 1.95861 1.85108 1.91862 2.25235 2.11222 1.89719 2.08956 2.29643 1.91969 2.25163 2.11186 1.89326 2.29024 2.09968 2.11236 2.08479 2.08584 2.08832 2.10881 2.08604 2.04282 2.14331 2.09706 2.08271 2.11271 2.08777 2.09904 2.10983 2.07429 2.11598 2.09381 2.07338 2.06161 2.06366 2.15791 2.07140 2.12458 2.08721 1.91294 1.85953 1.91408 1.92547 1.92676 1.92391 -1.68935 1.47341 -0.97608 -3.05938 1.14175 0.16020 -2.98895 3.07814 -0.07101 -0.00423 3.13719 2.10042 -1.04135 -2.11103 1.03039 0.00327 -3.14066 -2.09301 1.04624 2.10698 -1.03696 0.00370 -3.14000 -3.13773 0.00176 0.00581 3.12622 -3.13598 -0.01557 -0.00153 3.14069 -3.14068 0.00154 0.00866 -3.13965 -3.13560 -0.00072 -0.00123 3.13981 -3.14070 0.00034 -3.13966 0.00116 -0.00064 3.14019 3.14099 -0.00001 0.00009 -3.14091 -0.00945 3.13954 -3.13020 0.01879 -0.00512 3.13107 -3.14008 -0.00389 -3.14098 0.00055 0.00136 -3.14030 -0.00019 3.14158 3.14082 -0.00060 3.14043 0.00417 -0.00861 3.13832 3.14138 -0.00037 -0.00014 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.002514 0.000452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.141380e-07 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 16 17 17 17 9 17 15 13 25 26 5 7 18 19 6 9 8 10 8 11 12 13 14 20 15 21 16 22 14 23 16 24 27 28 29 1.8485 1.9006 1.4145 1.3909 1.0208 1.0157 1.5242 1.5239 1.1066 1.1072 1.4291 1.4033 1.4722 1.4129 1.4309 1.4045 1.4136 1.4361 1.407 1.0959 1.4094 1.0941 1.4147 1.0952 1.4297 1.0967 1.4071 1.0939 1.1005 1.1014 1.0999 -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 = 0.0001|-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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 13 13 25 5 5 5 7 7 18 4 4 6 5 5 8 4 4 8 6 6 7 1 1 5 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 2 2 11 12 12 15 1 1 1 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 25 26 26 7 18 19 18 19 19 6 9 9 8 10 10 8 11 11 7 12 12 5 13 13 14 20 20 15 21 21 16 22 22 9 14 14 13 23 23 11 16 16 15 24 24 27 28 29 28 29 29 99.209 118.361 120.7182 119.6993 102.9052 111.5799 111.9566 112.2724 112.2119 106.0754 109.9264 129.0553 121.0184 108.701 119.7234 131.5755 109.9895 129.0129 120.9974 108.4774 131.2152 120.3074 121.0227 119.4561 119.5106 119.651 120.8295 119.5184 117.0443 122.802 120.1536 119.3287 121.0487 119.6226 120.2701 120.8741 118.8546 121.233 119.962 118.8043 118.1205 118.2373 123.6423 118.6798 121.7289 119.5913 109.5919 106.5517 109.6617 110.322 110.3991 110.237 -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|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 17 17 9 9 9 25 25 26 26 7 7 18 18 19 19 5 5 18 18 19 19 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 1 1 5 5 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 2 2 11 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 17 17 17 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 13 27 28 29 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 1 13 1 13 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 13 23 13 23 2 16 2 16 15 24 15 24 10 23 10 23 12 24 12 -96.7882 84.4022 -55.9447 -175.3085 65.3912 9.1189 -171.289 176.4547 -3.9532 -0.2374 179.7424 120.3443 -59.6759 -120.9366 59.0432 0.1848 -179.9449 -119.9207 59.9496 120.7089 -59.4207 0.2069 -179.9101 -179.7747 0.1082 0.3162 179.1252 -179.7059 -0.8969 -0.0847 179.9458 -179.9488 0.0817 0.4924 -179.8861 -179.6558 -0.0343 -0.0708 179.9027 -179.9532 0.0202 -179.8941 0.0623 -0.0362 179.9202 179.9709 0.0025 0.0044 -179.9641 -0.4962 179.9035 -179.324 1.0757 -0.2959 179.3922 -179.9223 -0.2342 -179.966 0.03 0.0764 -179.9276 -0.0111 179.9981 179.9578 -0.033 179.9139 0.2223 -0.4883 179.8201 179.9894 -0.0195 -0.0065 -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|-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 0 0 0 0 0 0 233.21990319999986 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.205042 0.000000 3.085203 9.585451 0.000000 3.240062 4.966300 5.052735 0.000000 2.758701 5.946703 3.694975 1.514545 0.000000 4.086278 5.540895 4.191839 2.406118 1.413071 0.000000 4.691273 3.609887 6.030820 1.514595 2.349922 2.323246 0.000000 5.056053 4.116838 5.618015 2.406045 2.323209 1.447185 1.412961 0.000000 1.786205 7.319148 2.452304 2.605720 1.383810 2.440276 3.711793 3.641438 0.000000 4.625636 6.657204 3.710749 3.718295 2.429511 1.384807 3.682327 2.575553 2.839536 0.000000 5.841130 2.365830 7.403813 2.605769 3.711832 3.641553 1.383870 2.440306 5.048057 4.951016 0.000000 6.431194 3.654037 6.728379 3.718282 3.682329 2.575517 2.429444 1.384853 4.950927 3.258482 2.839590 0.000000 2.784232 8.192489 1.416230 3.835861 2.382275 2.776764 4.671973 4.202083 1.395985 2.439692 6.053664 5.324388 0.000000 4.093698 7.907814 2.416310 4.265178 2.764741 2.388856 4.659913 3.791091 2.436048 1.398295 6.013504 4.633221 1.405586 0.000000 7.061456 1.340247 8.273782 3.835882 4.671976 4.202113 2.382256 2.776766 6.053613 5.324409 1.396000 2.439691 6.873484 6.567620 0.000000 7.310649 2.372354 7.983006 4.265214 4.659982 3.791168 2.764717 2.388964 6.013501 4.633330 2.436055 1.398405 6.567694 5.988020 1.405503 0.000000 1.814221 8.607674 3.765777 3.898803 3.566190 4.778747 5.257119 5.658972 2.790400 5.297612 6.311535 6.982259 3.589256 4.786971 7.517985 7.805740 0.000000 3.233394 5.248055 5.349212 1.093989 2.164154 3.132574 2.154291 3.128280 2.970658 4.376016 2.955201 4.369228 4.249612 4.813012 4.234967 4.801837 4.237108 0.000000 3.235611 5.247029 5.351491 1.093877 2.164941 3.132608 2.153281 3.127575 2.972476 4.376467 2.954154 4.368423 4.251460 4.814299 4.233957 4.800781 3.395186 1.812189 0.000000 5.710483 6.727119 4.572894 4.566617 3.423586 2.161165 4.224063 2.905369 3.924336 1.084886 5.343441 3.109025 3.420572 2.157307 5.441256 4.500531 6.330086 5.238363 5.238528 0.000000 5.968921 2.623437 7.920750 2.892545 4.257571 4.478227 2.156629 3.428553 5.488562 5.838046 1.084226 3.923815 6.639845 6.785491 2.161131 3.421081 6.380151 3.007026 3.006131 6.326632 0.000000 6.969514 4.527100 6.789769 4.566759 4.224300 2.905550 3.423616 2.161377 5.343598 3.109293 3.924388 1.084887 5.441508 4.500690 3.420468 2.157256 7.524154 5.233981 5.233289 2.605474 5.008600 0.000000 4.952716 8.800737 2.633839 5.351771 3.852720 3.371549 5.682588 4.702465 3.420323 2.145404 7.012985 5.366336 2.168514 1.087983 7.465880 6.756219 5.576470 5.884591 5.885967 2.465924 7.825357 5.042583 0.000000 8.370367 2.609222 8.880494 5.351321 5.686579 4.709524 3.851434 3.376460 7.017857 5.376829 3.413280 2.153943 7.473623 6.766265 2.158227 1.086852 8.847043 5.871591 5.870532 5.055159 4.309808 2.479618 7.436849 0.000000 2.642209 9.977321 1.011376 5.209205 4.031398 4.798755 6.372709 6.166782 2.661923 4.536785 7.708047 7.372894 2.108422 3.334662 8.700328 8.555219 3.300957 5.391398 5.392942 5.469568 8.100816 7.544905 3.642436 9.506038 0.000000 4.093904 10.262323 1.011190 5.922971 4.494431 4.755625 6.778666 6.202760 3.361530 4.001765 8.161926 7.191702 2.114046 2.606947 8.932471 8.509613 4.670914 6.255699 6.257467 4.686834 8.751188 7.107617 2.386497 9.340079 1.752921 0.000000 2.421797 9.201293 3.288848 4.561517 3.917284 4.932646 5.802808 5.968035 2.978151 5.181508 6.945458 7.229163 3.351573 4.486286 8.052214 8.174634 1.093210 5.024823 4.136391 6.160043 7.140101 7.633308 5.116324 9.173326 2.879180 4.059186 0.000000 2.407352 9.319883 4.555280 4.678002 4.539671 5.812775 6.087833 6.627224 3.763023 6.371045 7.035865 7.962643 4.565490 5.824179 8.304585 8.708767 1.093081 4.862042 4.085041 7.412561 6.962292 8.555071 6.581940 9.763349 3.908467 5.438213 1.776986 0.000000 2.422766 7.795608 4.422183 3.394992 3.329575 4.469285 4.628272 5.132118 2.977895 5.166885 5.573875 6.405196 3.933202 4.928504 6.759935 7.114857 1.093155 3.909313 2.670075 6.147733 5.615863 7.018125 5.801851 8.144155 4.146981 5.314766 1.783353 1.776902 0.000000 0.9458881 0.2383885 0.1962942 -9.92154 -9.91616 -9.91121 -9.90943 -9.90508 -9.90408 -9.90349 -9.90344 -9.90293 -9.90225 -9.90009 -9.89719 -7.68547 -5.70882 -5.70330 -5.69401 -1.12891 -0.84390 -0.81536 -0.77545 -0.74318 -0.72848 -0.69689 -0.67813 -0.64413 -0.63474 -0.59654 -0.57086 -0.54636 -0.53875 -0.51610 -0.48098 -0.47628 -0.46319 -0.44118 -0.43656 -0.41534 -0.40366 -0.40164 -0.39955 -0.39441 -0.38515 -0.38141 -0.37293 -0.36523 -0.34767 -0.34319 -0.33097 -0.32241 -0.32013 -0.31257 -0.28991 -0.27962 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74099 1.22742 0.97706 1.00789 1.06708 0.85373 1.80842 1.79507 1.79412 0.20935 0.21148 0.21164 0.82785 0.65689 0.64510 0.81366 0.45321 0.47589 1.13092 0.86137 1.02360 0.90508 1.16078 1.39047 1.39580 0.33962 0.46832 0.49768 1.15904 0.83140 0.81043 0.76209 0.94054 0.99456 1.21519 0.20586 0.21657 0.56451 1.17417 0.81410 0.72425 0.65256 0.86190 0.91681 0.94122 0.17181 0.15876 0.26500 1.17436 0.81358 0.75555 0.39325 0.92889 0.90493 0.76364 -0.13984 -0.08971 0.18095 1.17423 0.81370 0.75174 0.40054 0.91539 0.92618 0.81919 -0.06721 -0.17632 0.21074 1.17434 0.81371 0.75427 0.39438 0.91953 0.91286 0.77209 -0.08944 -0.17765 0.19967 1.17428 0.81367 0.75519 0.41716 0.92986 0.92312 0.79364 -0.06402 -0.14664 0.20478 1.17418 0.81382 0.71864 0.72673 0.92935 0.86074 0.87419 0.30761 0.03124 0.26623 1.17432 0.81398 0.74996 0.54211 0.92990 0.94486 0.76590 0.13096 0.14585 0.23810 1.17425 0.81402 0.74323 0.57193 0.92458 0.94429 0.80438 0.13833 0.25217 0.25134 1.17430 0.81402 0.74886 0.52623 0.92128 0.94670 0.77967 0.03615 0.18250 0.23944 1.17440 0.81390 0.76815 0.31109 0.83061 0.95323 0.78853 -0.03482 -0.40383 0.15947 1.17428 0.81408 0.74361 0.53837 0.92562 0.90980 0.81732 0.15591 0.11535 0.26314 1.17440 0.81400 0.78016 0.26192 0.73466 0.94189 0.85433 0.01261 -0.08593 0.18345 1.17432 0.81412 0.74822 0.53788 0.94370 0.90543 0.79476 0.13325 0.09632 0.25767 1.17420 0.81433 0.72288 0.80865 0.95676 0.94211 0.83544 0.25946 0.23445 0.13225 0.50904 0.22186 0.51143 0.24025 0.52119 0.23429 0.51649 0.21250 0.52056 0.23306 0.51880 0.25679 0.51511 0.23620 0.49120 0.19795 0.49830 0.19872 0.51081 0.21996 0.50906 0.22986 0.51120 0.22327 3.8702 -0.8916 -1.5149 4.2507 -100.8207 -92.8404 -109.7358 0.4780 -4.6412 -1.7615 0.3116 8.2919 -8.6035 0.4780 -4.6412 -1.7615 58.8460 -60.6935 -2.8858 -21.5065 -58.8425 -19.3101 -36.6698 -8.7603 -15.4216 -14.5607 -4920.7012 -1351.4003 -239.1366 -137.5170 -48.4807 -173.8697 -21.1823 -19.9815 -12.8390 -956.6225 -933.9258 -297.2522 -28.9525 -39.1024 -50.6474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.21990319999986 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.398781 0.000000 3.073463 9.730529 0.000000 3.340456 5.060333 5.091049 0.000000 2.839019 6.059551 3.724111 1.524195 0.000000 4.177602 5.646089 4.238259 2.418707 1.429079 0.000000 4.805379 3.689418 6.095505 1.523880 2.383878 2.355867 0.000000 5.172140 4.196869 5.687534 2.420873 2.357676 1.472164 1.430933 0.000000 1.848464 7.452866 2.451693 2.643476 1.403349 2.465475 3.766553 3.692116 0.000000 4.701282 6.793291 3.741614 3.754040 2.457790 1.412885 3.745169 2.631371 2.852875 0.000000 5.978341 2.422070 7.489280 2.643766 3.767601 3.691860 1.404514 2.467850 5.126038 5.031973 0.000000 6.575946 3.711899 6.830241 3.760236 3.745923 2.628326 2.467296 1.413642 5.029491 3.341203 2.867685 0.000000 2.844275 8.372290 1.390938 3.918224 2.452983 2.847335 4.775819 4.298882 1.436076 2.471833 6.178645 5.445459 0.000000 4.171467 8.059978 2.453542 4.326199 2.817586 2.437787 4.741903 3.863146 2.467427 1.406998 6.113762 4.727168 1.429742 0.000000 7.195868 1.414486 8.349092 3.870158 4.717381 4.233739 2.399825 2.782417 6.119417 5.385356 1.409398 2.427357 6.981488 6.645500 0.000000 7.483437 2.421616 8.104036 4.336392 4.748486 3.865813 2.828685 2.441071 6.118290 4.734124 2.482720 1.414679 6.713116 6.102166 1.407144 0.000000 1.900649 8.949541 3.640055 4.142978 3.710845 4.904635 5.498327 5.850926 2.855484 5.349693 6.600414 7.194739 3.577541 4.795115 7.786731 8.075884 0.000000 3.298076 5.370267 5.378332 1.106582 2.188238 3.179416 2.196584 3.185505 3.006756 4.441984 3.019051 4.455084 4.332577 4.891876 4.307604 4.914625 4.459533 0.000000 3.299293 5.367144 5.392489 1.107187 2.193402 3.187437 2.196298 3.190522 3.009425 4.451113 3.015456 4.459949 4.344961 4.904134 4.306354 4.916784 3.647288 1.768871 0.000000 5.797074 6.857631 4.619274 4.605580 3.458369 2.187285 4.286473 2.955793 3.948708 1.095881 5.421808 3.183935 3.458694 2.167948 5.496595 4.591004 6.386838 5.313818 5.322906 0.000000 6.140005 2.642926 8.035928 2.968311 4.344233 4.553920 2.198796 3.475913 5.601725 5.942201 1.094110 3.961245 6.797150 6.914810 2.175470 3.461733 6.729952 3.096020 3.089120 6.424783 0.000000 7.109292 4.593617 6.891698 4.609894 4.285347 2.953328 3.466671 2.189685 5.416435 3.185445 3.962818 1.095154 5.551922 4.584479 3.421208 2.175375 7.703084 5.322588 5.329238 2.676310 5.056267 0.000000 5.025464 8.965232 2.682039 5.421746 3.914198 3.433010 5.776179 4.787727 3.457120 2.173385 7.124714 5.474672 2.181245 1.096680 7.555561 6.882240 5.551026 5.971394 5.986382 2.494657 7.964243 5.143108 0.000000 8.554783 2.633110 9.024349 5.430084 5.789607 4.804208 3.921847 3.445727 7.137798 5.503517 3.457798 2.196709 7.637493 6.902980 2.167212 1.093877 9.122084 5.991239 5.993648 5.176832 4.339265 2.531360 7.588918 0.000000 2.568990 10.074950 1.020847 5.202406 4.018921 4.809877 6.390800 6.196128 2.627516 4.545480 7.745917 7.436715 2.079867 3.361824 8.732164 8.636202 3.209669 5.342775 5.400778 5.496950 8.168538 7.613681 3.690328 9.608655 0.000000 4.080233 10.439833 1.015708 5.981626 4.547436 4.834194 6.872001 6.305883 3.376218 4.067242 8.275646 7.331158 2.099934 2.668002 9.038875 8.665758 4.541704 6.296670 6.328989 4.771487 8.889814 7.250542 2.463217 9.523752 1.761032 0.000000 2.495232 9.478348 3.088722 4.737524 3.990191 4.974109 5.974223 6.079354 2.977776 5.134767 7.169200 7.357266 3.246034 4.392020 8.247555 8.363902 1.100463 5.178557 4.357244 6.113550 7.432583 7.721528 4.983589 9.368219 2.789653 3.854349 0.000000 2.453221 9.732693 4.381840 4.957624 4.692890 5.951644 6.372015 6.849238 3.819048 6.423550 7.385819 8.209643 4.529754 5.816358 8.636511 9.028043 1.101406 5.118518 4.375968 7.471079 7.386794 8.761202 6.529325 10.087281 3.753780 5.242465 1.807206 0.000000 2.495823 8.190294 4.345665 3.689270 3.517962 4.649786 4.927061 5.383302 3.068449 5.277220 5.918030 6.678188 3.972483 4.990215 7.087979 7.445779 1.099930 4.169996 2.981380 6.265713 6.012544 7.258321 5.833950 8.478862 4.095119 5.248559 1.806840 1.805836 0.000000 0.9351872 0.2273223 0.1888669 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7581 LenP2D= 24971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1092.11266797088 -1092.18325436256 -0.070586391671 -1092.33642954027 -0.153175177717 -1092.35008236784 -0.013652827569 -1092.38320340398 -0.033121036140 -1092.38492692705 -0.001723523073 -1092.38509765875 -0.000170731697 -1092.38512685700 -0.000029198251 -1092.38512904454 -0.000002187535 -1092.38525701330 -0.000127968767 -1092.38525721396 -0.000000200653 -1092.38525721563 -0.000000001674 -1092.38525742720 -0.000000211570 -1092.38525743904 -0.000000011836 -1092.38525743960 -0.000000000565 -1092.38525743963 -0.000000000023 -1092.38525743963 -0.000000000002 -1092.38525743965 -0.000000000018 -1092.38525744 18 1.088907148225e+03 -5.036812895337e+03 1.620130629881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52265579e+00 -3.50795538e-01 -5.95994299e-01 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 16 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011421702 0.014486765 0.034841041 -0.048914740 0.018390719 0.000570549 -0.018583193 0.001712047 -0.002766038 -0.004774171 -0.013225745 -0.001552368 -0.007039191 0.006559438 0.001359765 -0.006570578 0.007530786 0.001204721 0.005043114 0.004706399 0.000550114 0.007028313 0.003738042 0.000886569 -0.009057185 0.005416734 -0.003498830 0.010049962 -0.010908942 -0.001317979 -0.003577150 0.011251656 0.001525958 -0.008314958 -0.006871201 -0.001460776 0.049638096 -0.016344725 0.000528894 -0.008824489 -0.014428602 -0.002204565 0.041173175 -0.024636939 -0.001893971 -0.014290409 -0.004477406 -0.001281442 0.001304553 0.002980018 -0.023049914 0.003202258 0.009049382 0.002969106 0.002503971 0.010137653 -0.000300471 -0.003250433 -0.006219815 -0.001120517 -0.002791886 0.007177928 0.001008423 0.000356474 -0.006661782 -0.000973108 0.005327193 -0.003236077 -0.000180388 -0.006186233 -0.001799532 -0.000557423 0.002467711 0.005392983 0.002973066 0.001753671 -0.002683134 -0.000177931 0.002788846 -0.002863730 -0.004760323 0.002447478 0.004807408 0.002817544 -0.004331902 0.001019671 -0.004139705 0.049638096 0.011969659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.40134680863 -1092.40136951231 -0.000022703681 -1092.40136942849 0.000000083815 -1092.40153389781 -0.000164469312 -1092.40153386977 0.000000028036 -1092.40153410711 -0.000000237344 -1092.40153430348 -0.000000196364 -1092.40153431578 -0.000000012301 -1092.40153431667 -0.000000000890 -1092.40153431676 -0.000000000089 -1092.40153431678 -0.000000000019 -1092.40153431674 0.000000000043 -1092.40153432 12 1.087825471034e+03 -4.994510235845e+03 1.599652754025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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 -88.088556 -24.262973 -14.011563 -9.980885 -9.959561 -9.930720 -9.922994 -9.918379 -9.918163 -9.912565 -9.911704 -9.911396 -9.911377 -9.911237 -9.909956 -9.906354 -9.905551 -7.689235 -5.712556 -5.707843 -5.698123 -1.089759 -0.849451 -0.809317 -0.769173 -0.727429 -0.724033 -0.690885 -0.671334 -0.641815 -0.632124 -0.593431 -0.568497 -0.544190 -0.535515 -0.513812 -0.481331 -0.469732 -0.460972 -0.437813 -0.431664 -0.404443 -0.399535 -0.395930 -0.392249 -0.382400 -0.379459 -0.377494 -0.370102 -0.362595 -0.348459 -0.340353 -0.329659 -0.319521 -0.317340 -0.310280 -0.292402 -0.281394 -0.278389 -0.230619 -0.222360 -0.221526 -0.204871 -0.167905 -0.056371 -0.047067 -0.035883 -0.001911 0.019994 0.022894 0.052153 0.061845 0.081027 0.093097 0.098803 0.108645 0.117484 0.128173 0.133071 0.134762 0.136612 0.147455 0.160062 0.164511 0.169727 0.180321 0.187231 0.198086 0.209057 0.211608 0.223736 0.234011 0.239015 0.254471 0.257858 0.264008 0.267470 0.272912 0.282512 0.287498 0.296419 0.307716 0.310174 0.322501 0.330050 0.335446 0.348419 0.350652 0.362857 0.368839 0.375868 0.380805 0.385247 0.392494 0.400750 0.405566 0.408326 0.411724 0.422329 0.425640 0.427426 0.448050 0.453560 0.456800 0.470427 0.472797 0.484568 0.501550 0.516668 0.521345 0.537173 0.547431 0.559870 0.573451 0.576686 0.601033 0.611332 0.621449 0.642808 0.659208 0.662295 0.673978 0.713450 0.723558 0.748203 0.753804 0.811548 0.828328 0.831188 0.857308 0.873654 0.906604 0.918888 0.926632 0.934280 0.935349 0.956679 0.964089 0.981032 0.987237 1.018965 1.035681 1.053349 1.069728 1.078897 1.086976 1.112806 1.122617 1.154698 1.158208 1.183001 1.188891 1.209376 1.244188 1.273300 1.341659 1.385840 1.440971 1.457446 1.473794 1.940366 5.147167 5.204731 5.208123 7.505591 22.264179 22.431679 22.524388 22.545465 22.572213 22.590449 22.620383 22.645823 22.674049 22.710031 22.730804 22.748836 22.797256 22.840703 31.496622 53.001011 191.762820 121.096181 37.168061 22.046626 15.957679 15.956775 15.954004 15.956916 15.952650 15.953353 15.952232 15.954620 15.953348 15.955352 15.955573 15.954674 15.955015 15.952169 18.393337 17.453849 17.461015 17.473222 3.674456 1.820023 1.500638 1.605737 1.799143 1.568411 1.665906 1.641577 1.835890 1.548803 1.691725 1.707027 1.516997 1.637951 1.696636 1.343596 1.756796 1.338442 1.841234 1.668006 0.934240 1.328749 1.355515 1.310033 1.100664 1.380693 2.048981 1.372421 1.368361 1.615773 1.335659 1.709910 2.122946 1.507819 1.519938 2.040723 1.723848 1.419954 1.191919 1.255236 1.527259 1.880618 1.545832 1.469654 1.528282 1.506701 1.739833 1.925765 2.179390 2.128901 1.645771 1.631131 1.204577 1.234737 1.212963 1.514632 1.114998 1.168665 1.443717 1.584692 1.052028 1.268407 1.297557 1.303836 1.537825 1.228278 1.517486 1.345756 1.499787 1.174219 1.316340 1.157176 1.658051 1.445323 1.320692 1.572779 1.818306 1.328245 1.660917 1.308898 1.647846 1.287578 1.403608 1.492422 1.582313 1.768052 1.652799 1.841995 1.788690 1.819154 1.584007 1.982729 2.201060 2.038535 1.726907 1.611431 2.225473 2.119201 1.863638 2.359647 2.283957 1.809879 1.900507 2.002904 2.278488 2.324208 2.215843 1.774984 1.881027 2.189061 2.080196 1.990952 2.137255 1.950026 2.874011 2.421285 2.897552 2.804801 2.613416 2.826884 2.718931 2.274556 2.568079 2.226181 2.805847 2.616885 2.628814 2.437833 2.536009 2.919317 3.357289 2.996549 2.962724 2.936128 2.857509 2.879103 2.963328 3.019123 2.914574 3.010688 2.855033 2.681631 2.676123 2.706193 2.885222 2.754589 3.026777 2.784572 2.724556 2.930197 2.840038 2.814005 3.109325 2.961657 3.072653 2.949410 2.908219 3.366391 3.062705 6.419225 13.880763 13.880071 13.840008 29.788299 57.410226 57.406070 57.409561 57.393249 57.409286 57.403885 57.410524 57.410904 57.397810 57.389967 57.393707 57.402939 57.387928 57.387903 80.071405 135.434761 495.318542 1.087825471034D+03 PT1796.900S 2017-09-12T18:01:24.000+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 24 25 26 27 28 29 S F N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.223147 -0.173642 -0.700178 -0.680579 0.314387 0.231811 0.326241 0.198965 -0.702729 -0.435948 -0.618525 -0.369153 0.639265 -0.457484 0.328512 -0.405663 -0.880536 0.269100 0.248318 0.244515 0.271012 0.246383 0.224410 0.248689 0.310856 0.302978 0.269230 0.261079 0.265539 0.00000 -9.93072 -9.92299 -9.91838 -9.91816 -9.91256 -9.91170 -9.91140 -9.91138 -9.91124 -9.90996 -9.90635 -9.90555 -7.68924 -5.71256 -5.70784 -5.69812 -1.08976 -0.84945 -0.80932 -0.76917 -0.72743 -0.72403 -0.69088 -0.67133 -0.64181 -0.63212 -0.59343 -0.56850 -0.54419 -0.53551 -0.51381 -0.48133 -0.46973 -0.46097 -0.43781 -0.43166 -0.40444 -0.39954 -0.39593 -0.39225 -0.38240 -0.37946 -0.37749 -0.37010 -0.36259 -0.34846 -0.34035 -0.32966 -0.31952 -0.31734 -0.31028 -0.29240 -0.28139 -0.27839 -0.23062 -0.22236 -0.22153 -0.20487 -0.16791 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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|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|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 -88.08856 -24.26297 -14.01156 -9.98089 -9.95956 -9.93072 -9.92299 -9.91838 -9.91816 -9.91256 -9.91170 -9.91140 -9.91138 -9.91124 -9.90996 -9.90635 -9.90555 -7.68924 -5.71256 -5.70784 -5.69812 -1.08976 -0.84945 -0.80932 -0.76917 -0.72743 -0.72403 -0.69088 -0.67133 -0.64181 -0.63212 -0.59343 -0.56850 -0.54419 -0.53551 -0.51381 -0.48133 -0.46973 -0.46097 -0.43781 -0.43166 -0.40444 -0.39954 -0.39593 -0.39225 -0.38240 -0.37946 -0.37749 -0.37010 -0.36259 -0.34846 -0.34035 -0.32966 -0.31952 -0.31734 -0.31028 -0.29240 -0.28139 -0.27839 -0.23062 -0.22236 -0.22153 -0.20487 -0.16791 -0.05637 -0.04707 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22735 0.97805 1.00747 1.07018 0.88050 1.80705 1.79532 1.79275 0.20983 0.21170 0.21220 0.80635 0.65543 0.62151 0.80909 0.51315 0.50494 1.13098 0.86134 1.02505 0.91666 1.13547 1.38386 1.39727 0.36856 0.48300 0.51095 1.15904 0.83137 0.81245 0.76164 0.95043 1.00248 1.19934 0.19553 0.22951 0.54007 1.17421 0.81412 0.72214 0.67697 0.85414 0.91219 0.93486 0.19442 0.16143 0.25130 1.17440 0.81365 0.75400 0.42898 0.91880 0.89807 0.76137 -0.14823 -0.11831 0.18880 1.17429 0.81377 0.74793 0.44783 0.89955 0.91237 0.81667 -0.07546 -0.16745 0.21507 1.17439 0.81376 0.75264 0.43179 0.91027 0.90337 0.76879 -0.08780 -0.18197 0.20287 1.17434 0.81374 0.75223 0.46187 0.91506 0.91035 0.78698 -0.06597 -0.15453 0.20948 1.17430 0.81386 0.71678 0.75140 0.90884 0.82728 0.86534 0.29188 0.05452 0.27273 1.17437 0.81402 0.74982 0.55237 0.91970 0.93308 0.76316 0.11701 0.14138 0.24137 1.17429 0.81405 0.74320 0.58690 0.91187 0.93762 0.79964 0.13671 0.23545 0.25067 1.17435 0.81406 0.74827 0.54637 0.90702 0.93704 0.77526 0.03599 0.18033 0.24515 1.17443 0.81397 0.76733 0.31987 0.83526 0.93745 0.78268 -0.03149 -0.36346 0.16638 1.17431 0.81413 0.74332 0.53993 0.91758 0.89753 0.81767 0.14332 0.11344 0.26752 1.17453 0.81398 0.77993 0.32168 0.70335 0.93014 0.84875 0.00395 -0.10845 0.19095 1.17434 0.81414 0.74880 0.54839 0.93821 0.90085 0.79092 0.12747 0.09336 0.25360 1.17430 0.81435 0.72287 0.81396 0.94433 0.93822 0.79731 0.25345 0.23183 0.14797 0.50416 0.23342 0.50527 0.24635 0.51625 0.24707 0.51064 0.22130 0.51574 0.24295 0.51481 0.26584 0.51011 0.23878 0.48514 0.19806 0.49586 0.20089 0.50698 0.22133 0.50671 0.24103 0.50799 0.22481 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 24 25 26 27 28 29 S F N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.156087 -0.213147 -0.681849 -0.695788 0.328477 0.215437 0.311890 0.196459 -0.676919 -0.406295 -0.590402 -0.363834 0.597577 -0.428752 0.341204 -0.390073 -0.838592 0.262415 0.248380 0.236683 0.268062 0.241309 0.219350 0.251116 0.316806 0.303245 0.271694 0.252261 0.267198 0.00000 1.84660796e+00 -4.09153818e-01 -4.72977204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6936 -1.0400 -1.2022 4.9555 -101.4442 -93.1388 -109.9683 0.9398 -2.8824 -1.4657 0.0729 8.3783 -8.4512 0.9398 -2.8824 -1.4657 94.2799 -62.7619 -2.8347 -21.7462 -64.4244 -13.4398 -32.7424 -8.7281 -15.3668 -15.7569 -5216.0163 -1375.0784 -252.7667 -143.0392 18.1448 -207.1549 -26.6550 3.5041 -22.8794 -987.9257 -971.6207 -300.1455 -35.2913 -31.7961 -60.7775 0 -1092.4015343 3.187E-9 3.465E-5 0.0541971,6.2290612,-6.2832583,0.698718,-2.1429945,-1.0896775 C01 [X(C14H12F1N1S1)] 1.846608 -0.4091538 -0.4729772 @ 0.000035874 0.000031555 0.000000229 0.000017989 -0.000004485 0.000001444 -0.000069674 0.000000809 -0.000069603 -0.000017953 -0.000053029 -0.000014260 -0.000034826 -0.000058565 -0.000018442 0.000001981 0.000066445 0.000018586 0.000000112 -0.000017533 -0.000003677 0.000032655 0.000001029 -0.000005115 -0.000096319 0.000056844 0.000008320 0.000076496 -0.000025548 -0.000014412 0.000017405 0.000015077 0.000007081 -0.000046837 0.000005262 -0.000003393 0.000158273 -0.000067755 0.000034808 -0.000114711 -0.000020830 -0.000015088 -0.000043871 0.000010618 0.000002220 0.000027533 -0.000018127 -0.000002657 0.000001458 -0.000015164 0.000034690 0.000013240 0.000030823 0.000009585 0.000006875 0.000034668 0.000016335 -0.000011815 -0.000003694 -0.000002561 -0.000003743 0.000003088 0.000005635 -0.000002108 -0.000008089 -0.000006087 0.000019375 0.000001873 -0.000006939 -0.000007406 0.000001664 -0.000002394 0.000017233 0.000017308 0.000017384 0.000022710 -0.000009866 0.000020092 0.000000268 0.000005728 -0.000016473 0.000000507 0.000010970 0.000014344 -0.000000724 0.000008924 -0.000009652 233.21990319999986 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178950 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.21990319999986 0 1 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16803.inp" -scrdir="/scratch/" chk=000178950-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 000178950 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 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000216 0.000048 0.051278 0.010673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.6304790530 202 468 202 64 64 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 29 29 29 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 0 0 0 0 0 0 233.21990319999986 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.398781 0.000000 3.073463 9.730528 0.000000 3.340456 5.060333 5.091048 0.000000 2.839019 6.059551 3.724111 1.524195 0.000000 4.177602 5.646089 4.238258 2.418707 1.429079 0.000000 4.805378 3.689417 6.095505 1.523880 2.383879 2.355867 0.000000 5.172140 4.196869 5.687534 2.420873 2.357677 1.472165 1.430934 0.000000 1.848463 7.452866 2.451693 2.643476 1.403349 2.465476 3.766553 3.692117 0.000000 4.701282 6.793291 3.741614 3.754040 2.457790 1.412885 3.745170 2.631371 2.852875 0.000000 5.978341 2.422069 7.489280 2.643767 3.767602 3.691861 1.404514 2.467851 5.126039 5.031974 0.000000 6.575946 3.711899 6.830241 3.760236 3.745923 2.628326 2.467297 1.413642 5.029491 3.341203 2.867685 0.000000 2.844275 8.372289 1.390937 3.918223 2.452983 2.847335 4.775820 4.298882 1.436076 2.471833 6.178646 5.445459 0.000000 4.171467 8.059978 2.453542 4.326198 2.817586 2.437787 4.741903 3.863146 2.467428 1.406997 6.113762 4.727168 1.429743 0.000000 7.195867 1.414485 8.349091 3.870158 4.717382 4.233739 2.399825 2.782417 6.119417 5.385356 1.409398 2.427357 6.981488 6.645500 0.000000 7.483437 2.421616 8.104035 4.336392 4.748486 3.865812 2.828686 2.441071 6.118290 4.734124 2.482720 1.414678 6.713116 6.102165 1.407145 0.000000 1.900650 8.949540 3.640054 4.142978 3.710845 4.904635 5.498327 5.850927 2.855484 5.349693 6.600415 7.194739 3.577541 4.795116 7.786731 8.075884 0.000000 3.298076 5.370266 5.378331 1.106582 2.188238 3.179417 2.196584 3.185505 3.006756 4.441984 3.019051 4.455084 4.332577 4.891877 4.307603 4.914625 4.459533 0.000000 3.299293 5.367144 5.392488 1.107187 2.193401 3.187437 2.196298 3.190523 3.009425 4.451114 3.015457 4.459949 4.344961 4.904134 4.306354 4.916784 3.647288 1.768870 0.000000 5.797073 6.857631 4.619273 4.605579 3.458368 2.187284 4.286473 2.955793 3.948708 1.095881 5.421808 3.183935 3.458694 2.167948 5.496594 4.591004 6.386837 5.313818 5.322905 0.000000 6.140006 2.642925 8.035928 2.968311 4.344233 4.553921 2.198795 3.475913 5.601725 5.942201 1.094109 3.961244 6.797150 6.914810 2.175470 3.461733 6.729953 3.096019 3.089121 6.424783 0.000000 7.109292 4.593618 6.891698 4.609894 4.285347 2.953328 3.466672 2.189685 5.416436 3.185446 3.962819 1.095154 5.551922 4.584478 3.421208 2.175375 7.703085 5.322588 5.329238 2.676310 5.056267 0.000000 5.025465 8.965232 2.682039 5.421746 3.914199 3.433010 5.776180 4.787728 3.457121 2.173385 7.124715 5.474672 2.181245 1.096681 7.555561 6.882240 5.551027 5.971395 5.986383 2.494658 7.964244 5.143108 0.000000 8.554783 2.633110 9.024349 5.430084 5.789607 4.804208 3.921847 3.445726 7.137798 5.503517 3.457798 2.196709 7.637493 6.902980 2.167212 1.093877 9.122084 5.991238 5.993648 5.176832 4.339264 2.531360 7.588918 0.000000 2.568991 10.074950 1.020846 5.202406 4.018920 4.809877 6.390800 6.196128 2.627516 4.545479 7.745917 7.436715 2.079866 3.361824 8.732164 8.636202 3.209669 5.342776 5.400777 5.496950 8.168538 7.613681 3.690328 9.608655 0.000000 4.080232 10.439832 1.015708 5.981625 4.547435 4.834194 6.872001 6.305884 3.376218 4.067242 8.275646 7.331158 2.099934 2.668003 9.038875 8.665758 4.541704 6.296671 6.328989 4.771487 8.889814 7.250542 2.463217 9.523752 1.761031 0.000000 2.495232 9.478347 3.088722 4.737523 3.990190 4.974108 5.974223 6.079353 2.977775 5.134766 7.169199 7.357266 3.246034 4.392019 8.247555 8.363901 1.100462 5.178557 4.357243 6.113549 7.432583 7.721527 4.983589 9.368218 2.789652 3.854349 0.000000 2.453221 9.732693 4.381840 4.957623 4.692889 5.951644 6.372015 6.849239 3.819048 6.423550 7.385819 8.209643 4.529753 5.816358 8.636511 9.028043 1.101405 5.118518 4.375969 7.471079 7.386795 8.761202 6.529325 10.087281 3.753780 5.242464 1.807206 0.000000 2.495823 8.190294 4.345664 3.689270 3.517962 4.649786 4.927061 5.383302 3.068449 5.277220 5.918031 6.678188 3.972483 4.990215 7.087979 7.445779 1.099930 4.169996 2.981380 6.265713 6.012545 7.258322 5.833950 8.478863 4.095118 5.248559 1.806840 1.805836 0.000000 C14H12FNS 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 0 0 0 0 0 0 233.21990319999986 AuxInfo=1/0/N:17,16,12,10,14,11,4,7,15,8,6,5,13,9,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SFNCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s1s5;s6;s7;s8;s3s9;s10s13;s2s11;s12s15;s1;s4;s4;s10;s11;s12;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9351871 0.2273223 0.1888669 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= 8515 NPrTT= 43170 LenC2= 7581 LenP2D= 24971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1092.14764303139 -1092.20640780275 -0.058764771361 -1092.35695612360 -0.150548320849 -1092.36763344124 -0.010677317637 -1092.39910434827 -0.031470907034 -1092.40114113509 -0.002036786820 -1092.40130982287 -0.000168687777 -1092.40134217280 -0.000032349933 -1092.40134459201 -0.000002419209 -1092.40153607113 -0.000191479120 -1092.40153629852 -0.000000227384 -1092.40153632071 -0.000000022191 -1092.40153656653 -0.000000245826 -1092.40153658063 -0.000000014102 -1092.40153658144 -0.000000000804 -1092.40153658150 -0.000000000065 -1092.40153658153 -0.000000000028 -1092.40153658147 0.000000000058 -1092.40153658 18 1.087825486202e+03 -4.994510419219e+03 1.599652917382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 8.20D+02 1.82D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.33D+02 2.10D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 7.71D-01 7.59D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 6.11D-04 2.26D-03. 72 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 1.04D-07 2.47D-05. 15 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 5.48D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 2.02D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.816 3.814 185.458 -0.828 4.053 88.455 555.728 21.240 387.958 -9.675 21.139 148.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819.600S 2017-09-12T18:09:18.000+02:00 -88.08854 -24.26297 -14.01156 -9.98089 -9.95956 -9.93071 -9.92299 -9.91838 -9.91817 -9.91257 -9.91171 -9.91140 -9.91138 -9.91124 -9.90995 -9.90635 -9.90555 -7.68922 -5.71254 -5.70783 -5.69811 -1.08976 -0.84945 -0.80932 -0.76918 -0.72743 -0.72403 -0.69089 -0.67133 -0.64181 -0.63212 -0.59343 -0.56850 -0.54419 -0.53552 -0.51381 -0.48133 -0.46974 -0.46097 -0.43781 -0.43166 -0.40444 -0.39954 -0.39593 -0.39225 -0.38240 -0.37946 -0.37750 -0.37010 -0.36259 -0.34846 -0.34035 -0.32966 -0.31952 -0.31734 -0.31028 -0.29241 -0.28139 -0.27839 -0.23062 -0.22236 -0.22153 -0.20486 -0.16790 -0.05637 -0.04707 -0.03588 -0.00191 0.02000 0.02290 0.05214 0.06184 0.08103 0.09309 0.09880 0.10864 0.11749 0.12817 0.13307 0.13476 0.13661 0.14746 0.16006 0.16451 0.16973 0.18032 0.18724 0.19808 0.20906 0.21161 0.22374 0.23402 0.23903 0.25447 0.25786 0.26400 0.26747 0.27290 0.28253 0.28749 0.29644 0.30771 0.31015 0.32250 0.33005 0.33544 0.34842 0.35065 0.36285 0.36883 0.37586 0.38081 0.38523 0.39249 0.40075 0.40556 0.40832 0.41172 0.42232 0.42561 0.42742 0.44807 0.45356 0.45681 0.47042 0.47279 0.48457 0.50155 0.51667 0.52136 0.53716 0.54742 0.55986 0.57344 0.57669 0.60103 0.61132 0.62145 0.64281 0.65920 0.66231 0.67397 0.71344 0.72356 0.74820 0.75380 0.81155 0.82832 0.83119 0.85731 0.87366 0.90661 0.91889 0.92663 0.93428 0.93535 0.95669 0.96410 0.98104 0.98725 1.01897 1.03570 1.05335 1.06973 1.07890 1.08699 1.11281 1.12262 1.15471 1.15822 1.18300 1.18889 1.20939 1.24422 1.27331 1.34166 1.38584 1.44097 1.45745 1.47379 1.94035 5.14717 5.20475 5.20815 7.50561 22.26418 22.43168 22.52438 22.54547 22.57221 22.59045 22.62038 22.64582 22.67405 22.71003 22.73080 22.74884 22.79725 22.84070 31.49663 53.00101 191.76284 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 24 25 26 27 28 29 S F N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.156114 -0.213137 -0.681816 -0.695864 0.328505 0.215484 0.311828 0.196495 -0.676970 -0.406295 -0.590419 -0.363858 0.597615 -0.428770 0.341213 -0.390058 -0.838568 0.262423 0.248395 0.236671 0.268061 0.241335 0.219346 0.251114 0.316796 0.303237 0.271687 0.252253 0.267181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F N C C C C C C C C C C C C C C 0.156114 -0.213137 -0.061783 -0.185046 0.328505 0.215484 0.311828 0.196495 -0.676970 -0.169624 -0.322358 -0.122523 0.597615 -0.209424 0.341213 -0.138944 -0.047446 0.00000 1.81172756e+00 5.63356269e-01 4.48085067e-01 2.87816064e+02 3.81444259e+00 1.85458476e+02 -8.27620671e-01 4.05256602e+00 8.84547219e+01 -6.8710 -0.0008 0.0011 0.0011 1.7368 4.2948 29.3081 60.4231 77.0508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0364 60.4155 77.0457 117.4924 130.3209 135.4416 149.4388 219.9620 229.4981 245.7462 295.4146 315.2505 324.0952 381.4151 390.7848 393.4599 430.2836 456.7747 501.6698 513.7390 534.6718 537.9150 547.2761 588.8703 615.0092 620.1587 633.5201 714.9382 728.4671 755.7334 762.5780 796.0477 814.8671 822.4633 863.8551 917.2905 936.5498 942.9621 950.0993 951.5993 966.0236 984.7728 1010.8649 1060.4143 1094.9240 1122.9305 1129.8204 1134.1214 1179.6826 1198.4213 1215.6773 1266.0317 1299.7442 1332.6463 1337.5881 1372.2577 1378.6208 1422.7610 1436.9721 1443.0962 1449.5207 1460.2699 1468.0402 1485.3348 1576.6642 1596.6049 1602.1982 1621.8928 1626.9493 2993.3578 3011.0041 3037.0790 3119.4104 3135.5659 3137.3206 3139.6854 3144.4892 3160.5457 3174.2737 3504.5356 3676.3232 3.2177 5.6877 4.2276 1.3020 3.3212 3.9951 4.3494 3.0863 7.4996 3.2991 4.6064 7.8081 4.2124 1.8956 6.9155 2.0001 2.8341 4.3415 3.3909 7.1927 2.6597 3.2601 1.3027 6.4766 3.4344 6.0927 6.1761 3.3923 5.7476 6.3081 3.9596 6.5433 1.4549 1.6156 1.4496 3.9416 1.5186 1.4846 2.3148 1.9816 1.1770 1.2962 6.7657 1.7981 1.8478 1.6787 1.1582 1.5080 1.7404 2.2617 2.0305 1.5085 2.3689 2.3402 1.3177 4.2459 6.3678 1.1418 4.8207 1.0594 3.9953 1.0851 3.9594 4.1964 5.0465 5.4571 1.6640 7.4006 3.9813 1.0617 1.0277 1.0985 1.0869 1.1056 1.1050 1.0900 1.0965 1.0931 1.0957 1.0479 1.1001 0.0016 0.0122 0.0148 0.0106 0.0332 0.0432 0.0572 0.0880 0.2327 0.1174 0.2368 0.4572 0.2607 0.1625 0.6222 0.1824 0.3091 0.5337 0.5028 1.1185 0.4480 0.5558 0.2299 1.3232 0.7654 1.3806 1.4604 1.0216 1.7970 2.1227 1.3566 2.4430 0.5692 0.6439 0.6374 1.9541 0.7848 0.7778 1.2311 1.0572 0.6472 0.7406 4.0733 1.1913 1.3052 1.2472 0.8711 1.1428 1.4270 1.9139 1.7681 1.4246 2.3578 2.4486 1.3891 4.7108 7.1306 1.3618 5.8648 1.2999 4.9459 1.3633 5.0276 5.4547 7.3913 8.1961 2.5167 11.4700 6.2090 5.6048 5.4896 5.9698 6.2314 6.4042 6.4080 6.3307 6.3877 6.4335 6.5049 7.5830 8.7604 1.2304 0.1371 0.2299 0.3122 0.1708 0.3030 1.3843 0.3515 1.0984 12.0106 11.8090 3.5770 11.6161 75.3620 5.1794 69.3641 4.8162 2.3651 8.0157 23.9825 26.0789 7.2036 72.0931 7.6369 4.6258 2.1526 0.1958 1.9002 8.1862 3.4216 0.1555 2.5161 96.2782 3.2467 20.6767 27.3416 3.5299 1.1984 2.7961 6.2685 3.6065 23.8525 4.3476 11.2710 4.7085 49.1087 2.0155 15.2614 12.5736 1.5685 56.2233 9.1965 6.7452 23.5140 3.4111 40.1359 4.8408 16.8635 60.2328 22.1820 45.5735 8.0293 150.7579 0.4978 2.4628 37.5461 43.4088 4.2765 333.7465 9.2011 31.5886 4.8062 14.9860 10.0520 13.0454 3.7355 29.9061 3.5154 8.7101 86.9730 44.2405 16 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.04 -0.01 0.04 -0.04 0.06 0.01 0.05 0.01 0.04 0.02 -0.01 0.02 0.03 -0.02 0.01 0.02 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