Gaussian 09 GINC-KIMIK2032 CBGUSER 000255119 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.1553095999999 0 1 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4578.inp" -scrdir="/scratch/" chk=000255119.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000255119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 7 7 7 7 8 9 9 9 10 11 13 13 14 14 15 11 15 12 12 12 8 10 8 9 10 16 11 17 18 19 12 13 14 20 15 21 22 1.7307 1.7215 1.3386 1.3344 1.3425 1.21 1.194 1.5394 1.5283 1.518 1.1224 1.4596 1.102 1.0981 1.0972 1.5717 1.374 1.4337 1.0825 1.3705 1.0823 1.0792 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 11 8 8 8 9 9 10 5 5 7 7 7 7 17 17 18 6 6 7 1 1 8 2 2 2 3 3 4 11 11 14 13 13 15 1 1 14 1 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 9 10 16 10 16 16 7 11 11 17 18 19 18 19 19 7 12 12 8 13 13 3 4 10 4 10 10 14 20 20 15 21 21 14 22 22 93.0167 108.6922 110.9292 109.1914 109.9324 109.1296 108.9394 121.4226 122.0956 116.479 111.3502 111.395 111.8337 106.6642 107.6055 107.7437 127.0937 118.4633 114.385 117.3018 110.4097 132.2876 104.955 104.4034 115.6444 104.928 113.4011 112.4788 112.7884 125.1395 122.0721 113.1367 122.1625 124.7007 110.6483 121.8793 127.4723 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 15 15 11 11 9 9 10 10 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 5 5 7 7 6 6 6 7 7 7 1 1 8 8 11 11 20 20 13 13 21 21 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 13 14 22 5 11 5 11 5 11 17 18 19 17 18 19 17 18 19 6 12 6 12 6 12 1 13 1 13 2 3 4 2 3 4 14 20 14 20 15 21 15 21 1 22 1 22 -179.8555 -0.1498 0.1241 -179.9774 -99.8798 79.5285 21.0983 -159.4935 141.1685 -39.4233 66.1873 -174.8769 -54.2408 -55.4019 63.5339 -175.83 -174.8222 -55.8864 64.7497 -103.7335 79.104 16.51 -160.6525 136.0463 -41.1162 1.4549 -178.1722 -177.949 2.4239 141.3965 20.0865 -98.7846 -41.1778 -162.4879 78.641 0.1368 -179.7925 179.7833 -0.146 -0.046 -179.9552 179.8857 -0.0235 -0.0677 -179.9592 179.8388 -0.0527 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-06 116 132 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5302 LenP2D= 17700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.59D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00166 0.00277 0.00494 0.00955 0.01698 0.01938 0.02105 0.02239 0.02503 0.03135 0.03910 0.04124 0.04900 0.05226 0.05648 0.05727 0.06551 0.10298 0.10743 0.14688 0.15792 0.15876 0.16048 0.16068 0.16304 0.17483 0.18888 0.21710 0.22326 0.23325 0.23767 0.24688 0.24820 0.25772 0.25894 0.27279 0.27682 0.29041 0.30230 0.30641 0.31935 0.32254 0.33072 0.33579 0.33976 0.34048 0.35713 0.35869 0.36052 0.37091 0.39152 0.45046 0.45925 0.48235 0.51181 0.56842 0.60502 0.94803 1.08530 RFO step: Lambda=-4.11353756D-09. 1 2 0.00048768 0.00000014 0.00000012 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 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 3.43329 3.36487 2.67564 2.63110 2.69278 2.38802 2.35334 2.97400 2.92140 2.88308 2.08391 2.76344 2.08036 2.08493 2.08502 2.96173 2.64686 2.70673 2.06442 2.63056 2.06352 2.05833 1.56675 1.89853 1.91166 1.89759 1.93057 1.93522 1.88992 2.07696 2.14029 2.06527 1.91756 1.92956 1.92217 1.89611 1.89940 1.89851 2.18462 2.07605 2.02243 2.05796 1.93370 2.29142 1.88190 1.85887 1.93650 1.87250 1.97093 1.93814 1.98513 2.15645 2.14144 1.97114 2.16010 2.15194 1.96804 2.07768 2.23746 -3.13259 -0.00495 0.00517 -3.13793 -0.86430 2.23925 1.24769 -1.93194 -2.97346 0.13009 1.00980 3.10241 -1.08222 -1.09054 1.00206 3.10062 3.09565 -1.09492 1.00363 -1.74382 1.38288 0.34865 -2.80783 2.47255 -0.68393 0.02997 -3.09427 -3.07211 0.08683 1.86485 -0.25029 -2.35447 -1.26283 2.90521 0.80103 0.00367 -3.11872 3.12886 0.00647 0.00022 -3.13778 3.12280 -0.01520 -0.00414 3.13913 3.13388 -0.00604 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00005 -0.00003 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00003 0.00000 -0.00001 0.00034 0.00035 0.00030 0.00031 0.00035 0.00036 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 0.00014 0.00018 0.00013 0.00017 -0.00059 -0.00057 -0.00056 -0.00060 -0.00057 -0.00057 -0.00005 0.00004 -0.00009 0.00000 0.00005 0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00007 0.00007 0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00008 0.00007 0.00005 0.00006 0.00006 0.00007 0.00008 0.00008 -0.00025 -0.00033 -0.00024 -0.00032 -0.00027 -0.00035 0.00005 0.00017 0.00003 0.00014 -0.00008 -0.00007 -0.00006 0.00000 0.00001 0.00001 0.00004 0.00006 -0.00007 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00007 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00007 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00007 -0.00006 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00009 -0.00004 0.00008 0.00004 0.00031 0.00034 0.00028 0.00031 0.00034 0.00037 -0.00006 -0.00005 -0.00004 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00021 -0.00028 -0.00024 -0.00031 -0.00027 -0.00034 0.00019 0.00035 0.00016 0.00032 -0.00067 -0.00064 -0.00062 -0.00060 -0.00057 -0.00055 0.00000 0.00011 -0.00015 -0.00004 0.00006 0.00003 -0.00005 -0.00007 -0.00009 -0.00005 -0.00006 -0.00002 3.43329 3.36487 2.67563 2.63105 2.69284 2.38800 2.35333 2.97401 2.92141 2.88310 2.08390 2.76346 2.08036 2.08493 2.08502 2.96172 2.64687 2.70674 2.06441 2.63056 2.06352 2.05833 1.56676 1.89849 1.91173 1.89761 1.93054 1.93521 1.88993 2.07697 2.14029 2.06526 1.91756 1.92958 1.92216 1.89611 1.89939 1.89850 2.18459 2.07599 2.02251 2.05797 1.93370 2.29140 1.88191 1.85890 1.93643 1.87244 1.97094 1.93823 1.98512 2.15646 2.14143 1.97115 2.16010 2.15193 1.96803 2.07767 2.23748 -3.13251 -0.00499 0.00525 -3.13789 -0.86399 2.23959 1.24797 -1.93163 -2.97312 0.13046 1.00974 3.10236 -1.08227 -1.09063 1.00199 3.10054 3.09558 -1.09499 1.00357 -1.74403 1.38260 0.34841 -2.80814 2.47229 -0.68427 0.03017 -3.09391 -3.07195 0.08715 1.86418 -0.25092 -2.35509 -1.26343 2.90465 0.80048 0.00367 -3.11862 3.12871 0.00643 0.00028 -3.13774 3.12275 -0.01527 -0.00423 3.13908 3.13381 -0.00606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002517 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.864497e-09 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 2 3 4 5 6 7 7 7 7 8 9 9 9 10 11 13 13 14 14 15 11 15 12 12 12 8 10 8 9 10 16 11 17 18 19 12 13 14 20 15 21 22 1.8168 1.7806 1.4159 1.3923 1.425 1.2637 1.2453 1.5738 1.5459 1.5257 1.1028 1.4623 1.1009 1.1033 1.1033 1.5673 1.4007 1.4323 1.0924 1.392 1.092 1.0892 -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 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 11 8 8 8 9 9 10 5 5 7 7 7 7 17 17 18 6 6 7 1 1 8 2 2 2 3 3 4 11 11 14 13 13 15 1 1 14 1 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 9 10 16 10 16 16 7 11 11 17 18 19 18 19 19 7 12 12 8 13 13 3 4 10 4 10 10 14 20 20 15 21 21 14 22 22 89.7681 108.7777 109.5303 108.7241 110.6138 110.8802 108.2844 119.0008 122.6298 118.3314 109.8682 110.5557 110.1321 108.639 108.8274 108.7764 125.1693 118.9486 115.8767 117.9122 110.7929 131.2887 107.825 106.5056 110.9533 107.2864 112.9259 111.0472 113.7394 123.5554 122.6957 112.9383 123.7645 123.2969 112.7603 119.0425 128.1971 -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 15 15 11 11 9 9 10 10 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 5 5 7 7 6 6 6 7 7 7 1 1 8 8 11 11 20 20 13 13 21 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 11 11 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 13 14 22 5 11 5 11 5 11 17 18 19 17 18 19 17 18 19 6 12 6 12 6 12 1 13 1 13 2 3 4 2 3 4 14 20 14 20 15 21 15 21 1 22 1 -179.4842 -0.2834 0.2962 -179.7903 -49.5207 128.2997 71.4874 -110.6922 -170.3666 7.4538 57.8572 177.7547 -62.0068 -62.4835 57.414 177.6525 177.3679 -62.7346 57.5039 -99.9138 79.2333 19.9763 -160.8766 141.6667 -39.1861 1.7173 -177.2883 -176.0191 4.9752 106.8482 -14.3404 -134.9011 -72.355 166.4563 45.8956 0.2102 -178.6896 179.2703 0.3705 0.0126 -179.7813 178.9231 -0.8708 -0.2371 179.8591 179.558 -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 0 229.1553095999999 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.924880 0.000000 6.624135 2.120019 0.000000 6.467430 2.118567 2.122689 0.000000 2.941596 3.123224 4.122502 4.568184 0.000000 6.069626 3.454985 2.705486 3.175256 3.393991 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6 O 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 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 0.74105 1.22733 0.97780 1.00682 1.10109 0.83042 1.79200 1.80358 1.80170 0.21102 0.20940 0.20910 0.62801 0.77421 0.75843 0.27945 0.70200 0.53881 1.13095 0.86128 1.02926 0.89349 1.30212 1.23088 1.41433 0.40579 0.36494 0.49108 1.13096 0.86126 1.03132 0.88927 1.21832 1.37000 1.35797 0.35218 0.45864 0.44295 1.13096 0.86128 1.02902 0.89566 1.38766 1.41617 1.14149 0.47936 0.49452 0.29831 1.13245 0.85918 0.97583 0.84252 1.31164 1.01906 1.07320 0.41132 0.32030 0.20626 1.13251 0.85910 0.98538 0.83921 1.21196 1.20176 0.97493 0.28191 0.32061 0.26651 1.17423 0.81397 0.72473 0.62162 0.85653 0.89739 0.91608 0.05123 0.06209 0.16341 1.17452 0.81372 0.79246 0.26824 0.90991 0.75364 0.84769 -0.04659 0.10646 0.08541 1.17419 0.81431 0.72284 0.71066 0.94316 0.83741 0.94913 0.22944 0.10126 0.24017 1.17455 0.81376 0.79389 0.37694 0.90630 0.84311 0.74132 0.09688 0.08022 0.11134 1.17428 0.81387 0.74318 0.67885 0.89527 0.86098 0.90009 -0.03786 0.23791 0.04186 1.17466 0.81372 0.82648 0.26639 0.74412 0.88451 0.74368 0.08590 0.09816 0.07619 1.17436 0.81402 0.75410 0.53406 0.91156 0.81278 0.90400 0.07083 0.20373 0.09452 1.17437 0.81415 0.75749 0.45591 0.90066 0.81564 0.91350 0.05529 0.17135 0.10259 1.17435 0.81413 0.76362 0.62607 0.93345 0.83999 0.86967 0.17649 0.25133 0.08228 0.50263 0.23319 0.50647 0.23191 0.51091 0.24646 0.51228 0.24457 0.51661 0.21424 0.51506 0.22626 0.50887 0.20515 5.2819 2.2883 3.5205 6.7475 -88.1804 -92.7012 -95.5757 -2.2548 0.9056 2.9992 3.9720 -0.5488 -3.4233 -2.2548 0.9056 2.9992 39.3808 2.1824 37.1976 -23.5255 -17.5933 22.1325 -15.3255 5.0858 8.9565 -0.5376 -3266.3890 -707.2493 -546.3574 -71.1404 58.1613 16.3218 -6.8323 79.0737 -5.1531 -743.3063 -676.3363 -206.4855 36.1037 3.6800 16.9004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.1553095999999 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495418 0.000000 6.597544 2.269404 0.000000 5.583112 2.276327 2.268951 0.000000 3.043000 3.788397 5.157679 4.818967 0.000000 6.035515 3.306685 2.735211 3.492019 3.539212 0.000000 4.277323 3.168115 3.828140 2.940455 2.449909 2.463172 0.000000 2.815443 3.144676 4.583743 3.785422 1.263685 3.379946 1.573774 0.000000 5.177421 4.631879 4.934173 4.253451 2.909940 2.851305 1.545936 2.536337 0.000000 5.136373 2.459313 2.468803 2.467994 3.090441 1.245333 1.525659 2.531750 2.525530 0.000000 1.816821 3.325714 5.172206 3.933326 2.393371 4.615359 2.607602 1.462348 3.712389 3.570499 0.000000 5.327458 1.415886 1.392320 1.424957 4.049458 2.428301 2.621289 3.300241 3.939800 1.567280 3.812264 0.000000 2.658836 3.526742 5.266826 3.544102 3.726967 5.256797 3.152814 2.608332 4.362209 4.059781 1.400658 3.918147 0.000000 2.650701 4.494255 6.410483 4.698876 4.742616 6.617885 4.564738 3.803193 5.719260 5.431053 2.372502 5.129013 1.432342 0.000000 1.780612 4.976183 7.097145 5.682286 4.573997 7.063655 5.104773 3.957641 6.162449 5.980149 2.538745 5.822100 2.354472 1.392034 0.000000 4.441686 3.322703 3.967929 2.452366 3.322974 3.241537 1.102757 2.192501 2.195727 2.144616 2.637289 2.706899 2.657505 4.076251 4.881942 0.000000 5.340851 4.897351 5.198114 4.937519 2.616457 2.729497 2.181434 2.745780 1.100880 2.789777 4.117116 4.327186 5.023047 6.334176 6.579454 3.100860 0.000000 6.192801 5.079498 4.906230 4.296472 3.947685 2.890948 2.192018 3.509513 1.103299 2.760531 4.618644 4.113674 5.064705 6.457862 7.051890 2.562331 1.790416 0.000000 5.020486 5.330342 5.875559 4.882539 3.190334 3.938761 2.186651 2.785734 1.103344 3.483371 3.689877 4.766837 4.280588 5.520424 5.924340 2.522776 1.792564 1.793959 0.000000 3.718206 3.458552 4.804199 2.797341 4.218055 4.992525 2.941834 2.975412 4.166507 3.755538 2.201550 3.503560 1.092443 2.221604 3.380012 2.131020 4.988969 4.655440 4.166963 0.000000 3.702790 5.128484 6.908584 5.040685 5.791419 7.391568 5.353821 4.785421 6.514556 6.167690 3.401757 5.699182 2.232165 1.091969 2.190687 4.701196 7.223084 7.149896 6.293493 2.629412 0.000000 2.498011 5.898372 8.067473 6.686990 5.487471 8.106382 6.185217 4.986193 7.210131 7.040869 3.600981 6.831748 3.408137 2.235921 1.089222 5.967022 7.590525 8.117583 6.925867 4.389033 2.665649 0.000000 0.8435784 0.3637094 0.3054807 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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5337 LenP2D= 17839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.69D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1193.76365234396 -1193.64239275549 0.121259588465 -1194.06133083651 -0.418938081022 -1194.11164373720 -0.050312900692 -1194.15920603418 -0.047562296978 -1194.16442330148 -0.005217267298 -1194.16491516558 -0.000491864101 -1194.16500016187 -0.000084996286 -1194.16500945050 -0.000009288635 -1194.16500459031 0.000004860193 -1194.16500457837 0.000000011941 -1194.16500467325 -0.000000094879 -1194.16500479819 -0.000000124942 -1194.16500481020 -0.000000012011 -1194.16500481091 -0.000000000712 -1194.16500481100 -0.000000000084 -1194.16500481100 -0.000000000008 -1194.16500481102 -0.000000000014 -1194.16500481 18 1.191057624368e+03 -5.093968187672e+03 1.571193263918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07804944e+00 9.00270322e-01 1.38507858e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007729215 -0.026340679 -0.052435728 0.060367987 -0.040375104 -0.008313756 -0.053056605 -0.009757436 -0.041741834 -0.014125590 0.022307248 0.070235754 -0.021842809 -0.027633034 -0.073663276 -0.046312968 0.046164236 -0.042442430 0.001112388 0.003109008 0.015704284 0.012779877 0.019179827 0.064014770 0.001247556 0.014311864 -0.003228890 0.041974903 -0.048041704 0.041842506 -0.016354220 0.007072810 0.003364547 0.005454480 0.023308670 -0.019647241 0.011641316 0.005413031 0.019058345 -0.008065632 0.012188148 0.021424416 0.013866959 -0.000967136 0.006036816 -0.002223104 -0.000312204 -0.008720873 -0.000361326 -0.001455970 -0.001339258 -0.002788640 0.001113344 0.002868135 0.003565615 -0.000224809 0.001135158 -0.004448478 0.003219255 0.004296893 0.005180137 0.000620542 0.004629238 0.004658940 -0.002899908 -0.003077578 0.073663276 0.026333923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.19764978724 -1194.19765932631 -0.000009539064 -1194.19765925624 0.000000070071 -1194.19765937538 -0.000000119139 -1194.19765939998 -0.000000024609 -1194.19765940508 -0.000000005095 -1194.19765940529 -0.000000000215 -1194.19765940538 -0.000000000091 -1194.19765940540 -0.000000000020 -1194.19765941 9 1.189641702757e+03 -5.083870107666e+03 1.567142144110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.147989 -24.329518 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6.398317 6.446178 13.836229 13.887799 13.872614 29.786330 57.409647 57.397321 57.402715 57.397307 57.403090 57.408518 57.378979 57.394267 57.387896 105.844366 105.842239 135.441277 135.434980 135.433432 495.272375 1.189641702757D+03 PT4396.600S 2018-02-13T16:35:41.000+01:00 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 S F F F O O C C C C C C C C C H H H H H H H 0.407793 -0.124134 -0.112857 -0.134430 -0.151765 -0.073894 -0.281275 0.294542 -0.722570 0.061706 -0.308431 0.286209 -0.273972 -0.160947 -0.531367 0.264174 0.261618 0.242630 0.243143 0.269156 0.258682 0.285990 0.00000 -18.78151 -10.17186 -10.04582 -10.02461 -9.96878 -9.96461 -9.95918 -9.95200 -9.94394 -9.90939 -7.74907 -5.77080 -5.76595 -5.76107 -1.21426 -1.13911 -1.13523 -1.01384 -0.97912 -0.83839 -0.76610 -0.70853 -0.70532 -0.69491 -0.62463 -0.59978 -0.56206 -0.54154 -0.53816 -0.53570 -0.51041 -0.49151 -0.47894 -0.43012 -0.42661 -0.41430 -0.41191 -0.40771 -0.39407 -0.39059 -0.38636 -0.38517 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52.88280 52.92704 53.02503 191.66081 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 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 -88.14799 -24.32952 -24.32802 -24.32747 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0.15507 0.05439 -0.23733 -0.08431 0.30783 0.04020 0.06346 0.32847 -0.20483 0.07520 -0.29982 2.70143 -2.08950 0.31950 -0.63426 1.72668 -2.41629 -0.16568 1.54459 0.11018 0.12260 0.10895 0.00127 -0.00038 -0.00628 0.03856 0.23874 -0.19814 -0.02233 -0.00147 -0.02793 -0.03183 0.07082 0.00739 0.04673 -0.06878 0.01577 0.00858 0.00352 0.00549 0.00107 0.00008 -0.04064 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 0.74110 1.22726 0.97879 1.00639 1.10572 0.85070 1.79315 1.80279 1.79848 0.21116 0.20987 0.20980 0.63756 0.75792 0.71387 0.38751 0.71655 0.49532 1.13105 0.86121 1.03261 0.91547 1.27196 1.27002 1.36096 0.42059 0.41678 0.47284 1.13104 0.86120 1.03493 0.90561 1.15311 1.34627 1.40933 0.34297 0.44996 0.49193 1.13104 0.86124 1.03044 0.91405 1.37710 1.40696 1.12196 0.48974 0.50166 0.33949 1.13256 0.85909 0.98059 0.86530 1.26688 1.03420 1.05620 0.42440 0.36349 0.19811 1.13261 0.85902 0.98871 0.86212 1.09649 1.24877 1.00113 0.25056 0.38769 0.28561 1.17428 0.81398 0.72702 0.62401 0.85344 0.87335 0.92052 0.07544 0.06709 0.15997 1.17461 0.81379 0.78729 0.34132 0.86712 0.73991 0.85989 -0.03476 0.10027 0.05445 1.17423 0.81434 0.72496 0.71630 0.93166 0.83263 0.94843 0.21388 0.11978 0.22100 1.17463 0.81383 0.79638 0.36747 0.85959 0.84341 0.75652 0.07122 0.08262 0.11062 1.17442 0.81390 0.73987 0.70599 0.84468 0.85422 0.88847 0.01482 0.23877 0.00321 1.17494 0.81366 0.82273 0.34360 0.68680 0.84870 0.73538 0.06573 0.09355 0.07954 1.17441 0.81403 0.75824 0.54506 0.90308 0.78306 0.91653 0.10255 0.18984 0.05260 1.17440 0.81418 0.75861 0.46600 0.87456 0.80753 0.93120 0.03469 0.20016 0.07788 1.17447 0.81412 0.76319 0.64869 0.92638 0.80658 0.85133 0.21118 0.26960 0.04047 0.51151 0.22882 0.50455 0.22384 0.50880 0.25829 0.50893 0.26370 0.51042 0.22881 0.50955 0.23342 0.50594 0.21830 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 S F F F O O C C C C C C C C C H H H H H H H 0.356069 -0.153475 -0.126369 -0.173685 -0.180837 -0.112718 -0.289102 0.296110 -0.697208 0.123708 -0.278353 0.335374 -0.239410 -0.139217 -0.506004 0.259678 0.271610 0.232916 0.227372 0.260762 0.257023 0.275757 0.00000 1.65683706e+00 4.02973485e-01 1.49901671e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2113 1.0243 3.8101 5.7707 -87.0344 -91.2186 -97.3874 -6.7537 2.3724 3.5161 4.8457 0.6615 -5.5072 -6.7537 2.3724 3.5161 -30.7333 -11.3137 36.0165 -43.4436 -34.8660 20.1054 -33.7046 -16.5747 4.9320 -6.8353 -2739.3635 -834.6532 -735.6038 -45.3866 76.9071 93.6825 134.9849 127.0752 148.2517 -636.5730 -603.0790 -265.8818 46.7400 26.8380 17.5669 0 -1194.1976594 6.872E-9 8.409E-6 3.6026579,0.4918386,-4.0944965,-5.0212257,1.7638264,2.6141441 C01 [X(C9H7F3O2S1)] 1.6568371 0.4029735 1.4990167 @ -0.000001654 -0.000000827 0.000004894 0.000002274 -0.000000298 -0.000011590 0.000021841 0.000010072 -0.000001911 0.000000461 -0.000000156 0.000021829 0.000003223 -0.000002072 0.000011745 0.000007820 -0.000000360 0.000001685 0.000010382 -0.000012398 0.000007720 -0.000006644 0.000015489 -0.000016678 -0.000000425 0.000004520 -0.000002504 -0.000007645 -0.000001319 -0.000007350 0.000009251 0.000000188 -0.000000788 -0.000033345 -0.000010213 -0.000023152 -0.000005810 0.000006501 0.000002490 -0.000002666 -0.000009333 0.000001015 0.000006303 0.000001625 0.000005003 -0.000004371 0.000002557 -0.000001115 0.000002112 0.000002574 0.000000093 0.000000290 0.000002036 0.000001393 0.000000834 0.000000968 0.000002621 -0.000000686 -0.000005544 0.000000779 -0.000002582 -0.000004182 0.000002014 0.000001037 0.000000171 0.000001805 229.1553095999999 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000255119 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7F3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.1553095999999 0 1 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5940.inp" -scrdir="/scratch/" chk=000255119-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 000255119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000151 0.000042 0.098733 0.036047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243476e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.8886376667 172 400 172 60 60 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 22 22 22 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 0 229.1553095999999 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495419 0.000000 6.597544 2.269404 0.000000 5.583112 2.276326 2.268951 0.000000 3.043000 3.788397 5.157680 4.818967 0.000000 6.035516 3.306685 2.735211 3.492019 3.539213 0.000000 4.277323 3.168114 3.828140 2.940455 2.449909 2.463172 0.000000 2.815443 3.144676 4.583743 3.785422 1.263686 3.379947 1.573774 0.000000 5.177421 4.631879 4.934172 4.253451 2.909940 2.851305 1.545937 2.536338 0.000000 5.136373 2.459313 2.468804 2.467994 3.090442 1.245333 1.525658 2.531750 2.525530 0.000000 1.816821 3.325714 5.172206 3.933326 2.393371 4.615360 2.607602 1.462348 3.712389 3.570499 0.000000 5.327458 1.415885 1.392319 1.424957 4.049458 2.428301 2.621288 3.300240 3.939799 1.567280 3.812264 0.000000 2.658835 3.526743 5.266826 3.544102 3.726968 5.256797 3.152814 2.608332 4.362209 4.059782 1.400658 3.918148 0.000000 2.650701 4.494255 6.410483 4.698876 4.742616 6.617886 4.564738 3.803192 5.719260 5.431053 2.372501 5.129014 1.432342 0.000000 1.780611 4.976183 7.097144 5.682286 4.573997 7.063655 5.104773 3.957641 6.162449 5.980149 2.538745 5.822101 2.354472 1.392033 0.000000 4.441685 3.322702 3.967929 2.452366 3.322975 3.241537 1.102757 2.192501 2.195728 2.144617 2.637289 2.706899 2.657505 4.076251 4.881942 0.000000 5.340852 4.897351 5.198113 4.937518 2.616457 2.729496 2.181434 2.745780 1.100880 2.789776 4.117117 4.327185 5.023047 6.334176 6.579454 3.100860 0.000000 6.192801 5.079497 4.906230 4.296471 3.947685 2.890947 2.192018 3.509514 1.103299 2.760530 4.618645 4.113674 5.064706 6.457861 7.051890 2.562330 1.790415 0.000000 5.020486 5.330342 5.875559 4.882538 3.190334 3.938761 2.186651 2.785734 1.103344 3.483371 3.689878 4.766837 4.280588 5.520424 5.924340 2.522776 1.792563 1.793959 0.000000 3.718206 3.458552 4.804199 2.797341 4.218055 4.992525 2.941834 2.975412 4.166507 3.755538 2.201549 3.503560 1.092443 2.221604 3.380012 2.131020 4.988968 4.655439 4.166963 0.000000 3.702789 5.128484 6.908584 5.040684 5.791419 7.391568 5.353821 4.785420 6.514555 6.167689 3.401756 5.699182 2.232165 1.091969 2.190687 4.701196 7.223083 7.149895 6.293493 2.629412 0.000000 2.498011 5.898372 8.067473 6.686989 5.487472 8.106382 6.185217 4.986192 7.210131 7.040869 3.600980 6.831749 3.408137 2.235921 1.089222 5.967022 7.590525 8.117583 6.925867 4.389033 2.665650 0.000000 C9H7F3O2S 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 0 229.1553095999999 AuxInfo=1/0/N:9,14,13,15,7,11,8,10,12,2,3,4,5,6,1/E:(10,11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,13.1,14.1/rA:22SFFFO1O1CC3CC3C3CC3C3C3HHHHHHH/rB:;;;;;;s5s7;s7;s6s7;s1s8;s2s3s4s10;s11;s13;s1s14;s7;s9;s9;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8435785 0.3637093 0.3054807 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= 5886 NPrTT= 30225 LenC2= 5337 LenP2D= 17839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.69D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1193.76615275390 -1193.35413751052 0.412015243384 -1193.93278066418 -0.578643153666 -1193.74333494461 0.189445719568 -1194.15696275561 -0.413627810994 -1194.18108031886 -0.024117563256 -1194.19567800149 -0.014597682622 -1194.19747294137 -0.001794939886 -1194.19756785578 -0.000094914413 -1194.19757505056 -0.000007194778 -1194.19757607233 -0.000001021765 -1194.19770544724 -0.000129374909 -1194.19770563189 -0.000000184650 -1194.19770553633 0.000000095556 -1194.19770584318 -0.000000306849 -1194.19770585211 -0.000000008933 -1194.19770585279 -0.000000000682 -1194.19770585298 -0.000000000189 -1194.19770585299 -0.000000000011 -1194.19770585300 -0.000000000009 -1194.19770585 20 1.189641427657e+03 -5.083869691596e+03 1.567141920419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.74D-15 1.45D-09 XBig12= 3.98D+02 1.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 9.95D+01 2.77D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 3.90D-01 6.69D-02. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 6.07D-04 2.45D-03. 59 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.57D-07 3.35D-05. 12 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 1.25D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 3.26D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.502 -26.422 112.380 -5.159 -19.311 91.856 309.931 -67.689 242.567 -7.962 -92.479 201.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018.500S 2018-02-13T16:40:02.000+01:00 -88.14800 -24.32952 -24.32803 -24.32749 -18.81557 -18.78151 -10.17187 -10.04583 -10.02461 -9.96878 -9.96462 -9.95918 -9.95200 -9.94395 -9.90938 -7.74908 -5.77081 -5.76596 -5.76108 -1.21426 -1.13911 -1.13523 -1.01384 -0.97912 -0.83840 -0.76610 -0.70854 -0.70532 -0.69491 -0.62463 -0.59978 -0.56206 -0.54155 -0.53817 -0.53570 -0.51041 -0.49151 -0.47894 -0.43013 -0.42661 -0.41431 -0.41191 -0.40772 -0.39407 -0.39060 -0.38636 -0.38517 -0.38355 -0.37655 -0.36935 -0.36700 -0.35506 -0.35186 -0.33795 -0.33739 -0.33101 -0.26014 -0.25717 -0.24545 -0.23425 -0.13701 -0.12109 -0.04203 -0.02254 0.00507 0.01298 0.02160 0.02812 0.04984 0.07162 0.08775 0.09677 0.10573 0.11681 0.13531 0.14979 0.15604 0.16454 0.17287 0.17909 0.20230 0.20315 0.21141 0.23484 0.23656 0.25510 0.26020 0.27125 0.27591 0.28080 0.28992 0.30112 0.32644 0.33363 0.34342 0.35531 0.35772 0.36116 0.37926 0.39525 0.41047 0.42149 0.42607 0.43081 0.43994 0.45475 0.47111 0.48300 0.49207 0.51641 0.54771 0.56399 0.57732 0.58040 0.59763 0.62381 0.68277 0.68980 0.70849 0.72110 0.73109 0.75946 0.78494 0.79441 0.81878 0.84127 0.84921 0.86716 0.87610 0.89261 0.92428 0.93176 0.94645 0.95752 0.98554 1.00048 1.05659 1.07116 1.08925 1.09885 1.12309 1.12660 1.13900 1.15475 1.20110 1.26746 1.32390 1.36800 1.62400 1.70327 1.78284 1.87698 2.14111 5.06177 5.09312 5.19912 7.40208 22.23382 22.33493 22.42200 22.47856 22.53586 22.55984 22.61488 22.65679 22.69859 41.47959 41.53742 52.88279 52.92704 53.02502 191.66080 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 S F F F O O C C C C C C C C C H H H H H H H 0.356120 -0.153404 -0.126373 -0.173633 -0.180849 -0.112730 -0.289128 0.296291 -0.697191 0.123763 -0.278691 0.335181 -0.239200 -0.139181 -0.506005 0.259736 0.271604 0.232908 0.227367 0.260632 0.257017 0.275767 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 S F F F O O C C C C C C C C C 0.356120 -0.153404 -0.126373 -0.173633 -0.180849 -0.112730 -0.029392 0.296291 0.034687 0.123763 -0.278691 0.335181 0.021432 0.117835 -0.230238 0.00000 1.49503794e+00 -6.59527403e-01 1.57623038e+00 1.62501566e+02 -2.64215090e+01 1.12379648e+02 -5.15868042e+00 -1.93111681e+01 9.18560890e+01 -7.0899 -1.6604 -0.0017 -0.0013 0.0005 6.4896 25.6084 28.2421 40.2302 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 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